Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379271/Gau-13408.inp" -scrdir="/scratch/webmo-13362/379271/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13409. 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 26-May-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 2-tert-butylanisole --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 C 4 B12 5 A11 6 D10 0 C 13 B13 4 A12 5 D11 0 H 14 B14 13 A13 4 D12 0 H 14 B15 13 A14 4 D13 0 H 14 B16 13 A15 4 D14 0 C 13 B17 14 A16 15 D15 0 H 18 B18 13 A17 14 D16 0 H 18 B19 13 A18 14 D17 0 H 18 B20 13 A19 14 D18 0 C 13 B21 14 A20 15 D19 0 H 22 B22 13 A21 14 D20 0 H 22 B23 13 A22 14 D21 0 H 22 B24 13 A23 14 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.5 B2 1.5 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.54 B13 1.54 B14 1.09 B15 1.09 B16 1.09 B17 1.54 B18 1.09 B19 1.09 B20 1.09 B21 1.54 B22 1.09 B23 1.09 B24 1.09 B25 1.09 B26 1.09 B27 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 A19 109.47122 A20 109.47122 A21 109.47122 A22 109.47122 A23 109.47122 A24 109.47122 A25 109.47122 A26 109.47122 D1 -180. D2 180. D3 0. D4 0. D5 0. D6 -180. D7 -180. D8 -180. D9 180. D10 -180. D11 0. D12 -60. D13 60. D14 -180. D15 -180. D16 -180. D17 -60. D18 60. D19 60. D20 180. D21 -60. D22 60. D23 -180. D24 -60. D25 60. 15 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,26) 1.09 estimate D2E/DX2 ! ! R3 R(1,27) 1.09 estimate D2E/DX2 ! ! R4 R(1,28) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,8) 1.4245 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,13) 1.54 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,12) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,11) 1.09 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.09 estimate D2E/DX2 ! ! R17 R(13,14) 1.54 estimate D2E/DX2 ! ! R18 R(13,18) 1.54 estimate D2E/DX2 ! ! R19 R(13,22) 1.54 estimate D2E/DX2 ! ! R20 R(14,15) 1.09 estimate D2E/DX2 ! ! R21 R(14,16) 1.09 estimate D2E/DX2 ! ! R22 R(14,17) 1.09 estimate D2E/DX2 ! ! R23 R(18,19) 1.09 estimate D2E/DX2 ! ! R24 R(18,20) 1.09 estimate D2E/DX2 ! ! R25 R(18,21) 1.09 estimate D2E/DX2 ! ! R26 R(22,23) 1.09 estimate D2E/DX2 ! ! R27 R(22,24) 1.09 estimate D2E/DX2 ! ! R28 R(22,25) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,26) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,27) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,28) 109.4712 estimate D2E/DX2 ! ! A4 A(26,1,27) 109.4712 estimate D2E/DX2 ! ! A5 A(26,1,28) 109.4712 estimate D2E/DX2 ! ! A6 A(27,1,28) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,12) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A26 A(4,13,14) 109.4712 estimate D2E/DX2 ! ! A27 A(4,13,18) 109.4712 estimate D2E/DX2 ! ! A28 A(4,13,22) 109.4712 estimate D2E/DX2 ! ! A29 A(14,13,18) 109.4712 estimate D2E/DX2 ! ! A30 A(14,13,22) 109.4712 estimate D2E/DX2 ! ! A31 A(18,13,22) 109.4712 estimate D2E/DX2 ! ! A32 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A33 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A34 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A35 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A36 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A37 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A38 A(13,18,19) 109.4712 estimate D2E/DX2 ! ! A39 A(13,18,20) 109.4712 estimate D2E/DX2 ! ! A40 A(13,18,21) 109.4712 estimate D2E/DX2 ! ! A41 A(19,18,20) 109.4712 estimate D2E/DX2 ! ! A42 A(19,18,21) 109.4712 estimate D2E/DX2 ! ! A43 A(20,18,21) 109.4712 estimate D2E/DX2 ! ! A44 A(13,22,23) 109.4712 estimate D2E/DX2 ! ! A45 A(13,22,24) 109.4712 estimate D2E/DX2 ! ! A46 A(13,22,25) 109.4712 estimate D2E/DX2 ! ! A47 A(23,22,24) 109.4712 estimate D2E/DX2 ! ! A48 A(23,22,25) 109.4712 estimate D2E/DX2 ! ! A49 A(24,22,25) 109.4712 estimate D2E/DX2 ! ! D1 D(26,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(27,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(28,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) -180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D16 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,13,14) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,13,18) -60.0 estimate D2E/DX2 ! ! D20 D(3,4,13,22) 60.0 estimate D2E/DX2 ! ! D21 D(5,4,13,14) 0.0 estimate D2E/DX2 ! ! D22 D(5,4,13,18) 120.0 estimate D2E/DX2 ! ! D23 D(5,4,13,22) -120.0 estimate D2E/DX2 ! ! D24 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D29 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,8) -180.0 estimate D2E/DX2 ! ! D31 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,3) -180.0 estimate D2E/DX2 ! ! D35 D(10,7,8,9) 0.0 estimate D2E/DX2 ! ! D36 D(4,13,14,15) -60.0 estimate D2E/DX2 ! ! D37 D(4,13,14,16) 60.0 estimate D2E/DX2 ! ! D38 D(4,13,14,17) 180.0 estimate D2E/DX2 ! ! D39 D(18,13,14,15) 180.0 estimate D2E/DX2 ! ! D40 D(18,13,14,16) -60.0 estimate D2E/DX2 ! ! D41 D(18,13,14,17) 60.0 estimate D2E/DX2 ! ! D42 D(22,13,14,15) 60.0 estimate D2E/DX2 ! ! D43 D(22,13,14,16) 180.0 estimate D2E/DX2 ! ! D44 D(22,13,14,17) -60.0 estimate D2E/DX2 ! ! D45 D(4,13,18,19) 60.0 estimate D2E/DX2 ! ! D46 D(4,13,18,20) 180.0 estimate D2E/DX2 ! ! D47 D(4,13,18,21) -60.0 estimate D2E/DX2 ! ! D48 D(14,13,18,19) 180.0 estimate D2E/DX2 ! ! D49 D(14,13,18,20) -60.0 estimate D2E/DX2 ! ! D50 D(14,13,18,21) 60.0 estimate D2E/DX2 ! ! D51 D(22,13,18,19) -60.0 estimate D2E/DX2 ! ! D52 D(22,13,18,20) 60.0 estimate D2E/DX2 ! ! D53 D(22,13,18,21) 180.0 estimate D2E/DX2 ! ! D54 D(4,13,22,23) -60.0 estimate D2E/DX2 ! ! D55 D(4,13,22,24) 60.0 estimate D2E/DX2 ! ! D56 D(4,13,22,25) 180.0 estimate D2E/DX2 ! ! D57 D(14,13,22,23) 180.0 estimate D2E/DX2 ! ! D58 D(14,13,22,24) -60.0 estimate D2E/DX2 ! ! D59 D(14,13,22,25) 60.0 estimate D2E/DX2 ! ! D60 D(18,13,22,23) 60.0 estimate D2E/DX2 ! ! D61 D(18,13,22,24) 180.0 estimate D2E/DX2 ! ! D62 D(18,13,22,25) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 149 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 6 0 1.299038 0.000000 3.674500 5 6 0 2.532691 0.000000 4.386750 6 6 0 3.766344 0.000000 3.674500 7 6 0 3.766344 0.000000 2.250000 8 6 0 2.532691 0.000000 1.537750 9 1 0 2.532691 0.000000 0.447750 10 1 0 4.710312 0.000000 1.705000 11 1 0 4.710312 0.000000 4.219500 12 1 0 2.532691 0.000000 5.476750 13 6 0 -0.034641 0.000000 4.444500 14 6 0 0.246762 0.000000 5.958571 15 1 0 0.818334 -0.889981 6.221895 16 1 0 0.818334 0.889981 6.221895 17 1 0 -0.697205 0.000000 6.503571 18 6 0 -0.842182 1.257405 4.072464 19 1 0 -1.041357 1.257405 3.000816 20 1 0 -1.786150 1.257405 4.617464 21 1 0 -0.270611 2.147386 4.335788 22 6 0 -0.842182 -1.257405 4.072464 23 1 0 -1.041357 -1.257405 3.000816 24 1 0 -0.270611 -2.147386 4.335788 25 1 0 -1.786150 -1.257405 4.617464 26 1 0 -1.027662 0.000000 -0.363333 27 1 0 0.513831 0.889981 -0.363333 28 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 C 3.897365 2.532973 1.424500 0.000000 5 C 5.065383 3.840293 2.467306 1.424500 0.000000 6 C 5.261872 4.349000 2.849000 2.467306 1.424500 7 C 4.387237 3.840293 2.467306 2.849000 2.467306 8 C 2.962972 2.532973 1.424500 2.467306 2.849000 9 H 2.571965 2.742582 2.184034 3.454536 3.939000 10 H 5.009398 4.714771 3.454536 3.939000 3.454536 11 H 6.323861 5.439000 3.939000 3.454536 2.184034 12 H 6.034013 4.714771 3.454536 2.184034 1.090000 13 C 4.444635 2.944704 2.567982 1.540000 2.567982 14 C 5.963679 4.465395 3.854969 2.514809 2.774184 15 H 6.338274 4.874221 4.098670 2.740870 2.664366 16 H 6.338274 4.874221 4.098670 2.740870 2.664366 17 H 6.540836 5.051913 4.698708 3.462461 3.861757 18 C 4.344572 2.984612 3.080141 2.514809 3.615192 19 H 3.416195 2.217643 2.760841 2.740870 4.034316 20 H 5.108070 3.806571 4.087094 3.462461 4.504074 21 H 4.845984 3.567379 3.380174 2.740870 3.531624 22 C 4.344572 2.984612 3.080141 2.514809 3.615192 23 H 3.416195 2.217643 2.760841 2.740870 4.034316 24 H 4.845984 3.567379 3.380174 2.740870 3.531624 25 H 5.108070 3.806571 4.087094 3.462461 4.504074 26 H 1.090000 2.127933 3.499006 4.660218 5.936279 27 H 1.090000 2.127933 2.870214 4.208648 5.237476 28 H 1.090000 2.127933 2.870214 4.208648 5.237476 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 H 1.090000 2.184034 3.454536 4.355242 2.514500 12 H 2.184034 3.454536 3.939000 5.029000 4.355242 13 C 3.878194 4.389000 3.878194 4.750285 5.479000 14 C 4.195765 5.112823 4.976860 5.966123 6.165724 15 H 3.996506 5.025812 5.066785 6.088665 6.028425 16 H 3.996506 5.025812 5.066785 6.088665 6.028425 17 H 5.284593 6.165724 5.923818 6.863323 7.229629 18 C 4.793533 5.112823 4.404045 5.109735 6.165724 19 H 5.014869 5.025812 4.061459 4.568702 6.028425 20 H 5.770654 6.165724 5.451431 6.133512 7.229629 21 H 4.620127 5.025812 4.505418 5.252296 6.028425 22 C 4.793533 5.112823 4.404045 5.109735 6.165724 23 H 5.014869 5.025812 4.061459 4.568702 6.028425 24 H 4.620127 5.025812 4.505418 5.252296 6.028425 25 H 5.770654 6.165724 5.451431 6.133512 7.229629 26 H 6.267902 5.460037 4.036116 3.651571 6.099373 27 H 5.260704 4.266195 2.912384 2.350685 4.762407 28 H 5.260704 4.266195 2.912384 2.350685 4.762407 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 C 4.750285 2.767081 0.000000 14 C 4.790370 2.336156 1.540000 0.000000 15 H 4.466447 2.070346 2.163046 1.090000 0.000000 16 H 4.466447 2.070346 2.163046 1.090000 1.779963 17 H 5.870113 3.389188 2.163046 1.090000 1.779963 18 C 5.694987 3.865599 1.540000 2.514809 3.462461 19 H 6.012317 4.526051 2.163046 3.462461 4.294772 20 H 6.628986 4.579501 2.163046 2.740870 3.737486 21 H 5.425346 3.711006 2.163046 2.740870 3.737486 22 C 5.694987 3.865599 1.540000 2.514809 2.740870 23 H 6.012317 4.526051 2.163046 3.462461 3.737486 24 H 5.425346 3.711006 2.163046 2.740870 2.514809 25 H 6.628986 4.579501 2.163046 2.740870 3.080996 26 H 7.343481 6.839787 4.909313 6.449080 6.896739 27 H 6.277331 6.242951 4.920178 6.389826 6.828340 28 H 6.277331 6.242951 4.920178 6.389826 6.592265 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 C 2.740870 2.740870 0.000000 19 H 3.737486 3.737486 1.090000 0.000000 20 H 3.080996 2.514809 1.090000 1.779963 0.000000 21 H 2.514809 3.080996 1.090000 1.779963 1.779963 22 C 3.462461 2.740870 2.514809 2.740870 2.740870 23 H 4.294772 3.737486 2.740870 2.514809 3.080995 24 H 3.737486 3.080996 3.462461 3.737486 3.737486 25 H 3.737486 2.514809 2.740870 3.080996 2.514809 26 H 6.896739 6.874851 4.614301 3.591484 5.192756 27 H 6.592265 7.029442 4.652964 3.724394 5.498478 28 H 6.828340 7.029442 5.111393 4.283384 5.891479 21 22 23 24 25 21 H 0.000000 22 C 3.462461 0.000000 23 H 3.737486 1.090000 0.000000 24 H 4.294772 1.090000 1.779963 0.000000 25 H 3.737486 1.090000 1.779963 1.779963 0.000000 26 H 5.221699 4.614301 3.591484 5.221699 5.192756 27 H 4.927287 5.111393 4.283384 5.650017 5.891479 28 H 5.650017 4.652964 3.724394 4.927287 5.498478 26 27 28 26 H 0.000000 27 H 1.779963 0.000000 28 H 1.779963 1.779963 0.000000 Stoichiometry C11H16O Framework group CS[SG(C9H6O),X(C2H10)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694083 3.237136 0.000000 2 8 0 0.055917 1.938097 0.000000 3 6 0 -0.694083 0.639059 0.000000 4 6 0 0.018167 -0.594594 0.000000 5 6 0 -0.694083 -1.828247 0.000000 6 6 0 -2.118583 -1.828247 0.000000 7 6 0 -2.830833 -0.594594 0.000000 8 6 0 -2.118583 0.639059 0.000000 9 1 0 -2.663583 1.583027 0.000000 10 1 0 -3.920833 -0.594594 0.000000 11 1 0 -2.663583 -2.772215 0.000000 12 1 0 -0.149083 -2.772215 0.000000 13 6 0 1.558167 -0.594594 0.000000 14 6 0 2.071500 -2.046520 0.000000 15 1 0 1.708167 -2.560351 0.889981 16 1 0 1.708167 -2.560351 -0.889981 17 1 0 3.161500 -2.046520 0.000000 18 6 0 2.071500 0.131369 -1.257405 19 1 0 1.708167 1.159031 -1.257405 20 1 0 3.161500 0.131369 -1.257405 21 1 0 1.708167 -0.382462 -2.147386 22 6 0 2.071500 0.131369 1.257405 23 1 0 1.708167 1.159031 1.257405 24 1 0 1.708167 -0.382462 2.147386 25 1 0 3.161500 0.131369 1.257405 26 1 0 0.014231 4.065622 0.000000 27 1 0 -1.320741 3.294876 -0.889981 28 1 0 -1.320741 3.294876 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1016647 0.9069295 0.5600582 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 147 symmetry adapted basis functions of A' symmetry. There are 65 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 715.7766374526 Hartrees. NAtoms= 28 NActive= 28 NUniq= 22 SFac= 1.62D+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= 6.69D-04 NBF= 147 65 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 147 65 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. Initial guess 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 of the initial guess is 1-A'. 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) = -504.000708735 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0109 ********************************************************************** 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 -- -19.16967 -10.25194 -10.24334 -10.19558 -10.19485 Alpha occ. eigenvalues -- -10.19430 -10.19058 -10.18968 -10.18897 -10.16373 Alpha occ. eigenvalues -- -10.15392 -10.15391 -1.00209 -0.84250 -0.80084 Alpha occ. eigenvalues -- -0.73590 -0.72509 -0.68961 -0.67654 -0.66901 Alpha occ. eigenvalues -- -0.60360 -0.58394 -0.53697 -0.50480 -0.46602 Alpha occ. eigenvalues -- -0.46083 -0.45152 -0.44267 -0.43930 -0.42833 Alpha occ. eigenvalues -- -0.41778 -0.41052 -0.38590 -0.38230 -0.36704 Alpha occ. eigenvalues -- -0.35811 -0.35397 -0.34859 -0.33669 -0.31560 Alpha occ. eigenvalues -- -0.30864 -0.30036 -0.29375 -0.23878 -0.21714 Alpha virt. eigenvalues -- -0.00092 0.00516 0.06392 0.09444 0.10663 Alpha virt. eigenvalues -- 0.12001 0.14090 0.14563 0.15199 0.15245 Alpha virt. eigenvalues -- 0.16426 0.16474 0.16690 0.18362 0.19032 Alpha virt. eigenvalues -- 0.19591 0.20152 0.21066 0.21339 0.21930 Alpha virt. eigenvalues -- 0.23804 0.24378 0.24863 0.26491 0.27249 Alpha virt. eigenvalues -- 0.31521 0.32222 0.35000 0.35066 0.47784 Alpha virt. eigenvalues -- 0.49630 0.50128 0.51331 0.52747 0.52852 Alpha virt. eigenvalues -- 0.53811 0.55249 0.55494 0.55888 0.56942 Alpha virt. eigenvalues -- 0.59064 0.59924 0.61000 0.61314 0.61604 Alpha virt. eigenvalues -- 0.63501 0.65124 0.65207 0.68711 0.70003 Alpha virt. eigenvalues -- 0.72159 0.74178 0.76587 0.78507 0.80932 Alpha virt. eigenvalues -- 0.82234 0.83486 0.84284 0.84487 0.84830 Alpha virt. eigenvalues -- 0.86151 0.86889 0.88433 0.89857 0.91032 Alpha virt. eigenvalues -- 0.91574 0.92337 0.93044 0.93107 0.94301 Alpha virt. eigenvalues -- 0.95235 0.96410 0.98206 0.98946 1.00603 Alpha virt. eigenvalues -- 1.00829 1.02649 1.04636 1.07121 1.09855 Alpha virt. eigenvalues -- 1.14148 1.16423 1.16938 1.17894 1.20878 Alpha virt. eigenvalues -- 1.25193 1.28184 1.31401 1.35073 1.36435 Alpha virt. eigenvalues -- 1.38856 1.43116 1.44953 1.47018 1.47030 Alpha virt. eigenvalues -- 1.49590 1.54261 1.59115 1.59429 1.63971 Alpha virt. eigenvalues -- 1.67654 1.67899 1.73211 1.74699 1.77200 Alpha virt. eigenvalues -- 1.79946 1.80906 1.86240 1.87895 1.88480 Alpha virt. eigenvalues -- 1.90819 1.91656 1.92782 1.94179 1.96816 Alpha virt. eigenvalues -- 2.01492 2.01673 2.02497 2.06453 2.09527 Alpha virt. eigenvalues -- 2.11435 2.13017 2.13597 2.16404 2.17323 Alpha virt. eigenvalues -- 2.19350 2.19811 2.22416 2.25556 2.26206 Alpha virt. eigenvalues -- 2.27043 2.27977 2.29427 2.30466 2.32962 Alpha virt. eigenvalues -- 2.34156 2.36205 2.42812 2.43238 2.47956 Alpha virt. eigenvalues -- 2.55732 2.57257 2.61004 2.61765 2.66069 Alpha virt. eigenvalues -- 2.67994 2.71172 2.74072 2.78146 2.81954 Alpha virt. eigenvalues -- 2.82858 2.83958 2.99728 3.11441 3.35146 Alpha virt. eigenvalues -- 4.05851 4.08088 4.12599 4.16709 4.22190 Alpha virt. eigenvalues -- 4.31261 4.32924 4.34379 4.39266 4.41772 Alpha virt. eigenvalues -- 4.70322 4.76034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895848 0.224472 -0.022517 0.003194 -0.000044 0.000003 2 O 0.224472 8.285461 0.221393 -0.048958 0.002513 -0.000082 3 C -0.022517 0.221393 4.705416 0.503345 -0.031157 -0.039553 4 C 0.003194 -0.048958 0.503345 4.837436 0.538462 -0.021920 5 C -0.000044 0.002513 -0.031157 0.538462 4.998474 0.491502 6 C 0.000003 -0.000082 -0.039553 -0.021920 0.491502 4.920461 7 C 0.000165 0.003070 -0.013615 -0.031174 -0.028603 0.537134 8 C -0.006348 -0.047614 0.460254 -0.044296 -0.044638 -0.025567 9 H 0.005416 -0.007673 -0.041037 0.003344 0.000573 0.004063 10 H -0.000006 -0.000031 0.003132 0.000549 0.004042 -0.039268 11 H 0.000000 0.000001 0.000736 0.003484 -0.037479 0.354959 12 H 0.000001 -0.000022 0.004543 -0.038967 0.359496 -0.044789 13 C -0.000261 0.000184 -0.054680 0.361384 -0.060060 0.006997 14 C 0.000002 0.000035 0.005464 -0.051710 -0.009659 0.000398 15 H 0.000000 0.000002 -0.000234 -0.008064 0.001015 0.000189 16 H 0.000000 0.000002 -0.000234 -0.008064 0.001015 0.000189 17 H 0.000000 -0.000001 -0.000060 0.004847 0.000642 -0.000014 18 C 0.000516 -0.015041 -0.007325 -0.047141 0.001003 -0.000167 19 H -0.000141 0.019070 0.001661 -0.010657 -0.000237 0.000022 20 H -0.000009 0.000231 0.000227 0.005389 -0.000085 0.000002 21 H -0.000017 0.000096 0.000243 -0.003023 0.000884 -0.000023 22 C 0.000516 -0.015041 -0.007325 -0.047141 0.001003 -0.000167 23 H -0.000141 0.019070 0.001661 -0.010657 -0.000237 0.000022 24 H -0.000017 0.000096 0.000243 -0.003023 0.000884 -0.000023 25 H -0.000009 0.000231 0.000227 0.005389 -0.000085 0.000002 26 H 0.382635 -0.024961 0.002300 0.000033 0.000002 0.000000 27 H 0.363071 -0.031107 -0.004146 -0.000196 -0.000010 -0.000001 28 H 0.363071 -0.031107 -0.004146 -0.000196 -0.000010 -0.000001 7 8 9 10 11 12 1 C 0.000165 -0.006348 0.005416 -0.000006 0.000000 0.000001 2 O 0.003070 -0.047614 -0.007673 -0.000031 0.000001 -0.000022 3 C -0.013615 0.460254 -0.041037 0.003132 0.000736 0.004543 4 C -0.031174 -0.044296 0.003344 0.000549 0.003484 -0.038967 5 C -0.028603 -0.044638 0.000573 0.004042 -0.037479 0.359496 6 C 0.537134 -0.025567 0.004063 -0.039268 0.354959 -0.044789 7 C 4.886078 0.502765 -0.040536 0.358211 -0.041149 0.004209 8 C 0.502765 5.065187 0.350521 -0.039345 0.004194 0.000161 9 H -0.040536 0.350521 0.596309 -0.004774 -0.000148 0.000012 10 H 0.358211 -0.039345 -0.004774 0.590942 -0.004454 -0.000159 11 H -0.041149 0.004194 -0.000148 -0.004454 0.596848 -0.004125 12 H 0.004209 0.000161 0.000012 -0.000159 -0.004125 0.584313 13 C -0.000179 0.007383 -0.000122 0.000007 -0.000141 -0.018198 14 C 0.000009 -0.000206 0.000002 0.000000 0.000006 0.009163 15 H -0.000010 -0.000001 0.000000 0.000000 0.000002 0.001815 16 H -0.000010 -0.000001 0.000000 0.000000 0.000002 0.001815 17 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 18 C 0.000018 -0.000153 -0.000002 0.000000 0.000002 0.000392 19 H -0.000018 0.000132 0.000010 0.000000 0.000000 -0.000014 20 H 0.000000 0.000005 0.000000 0.000000 0.000000 -0.000015 21 H -0.000015 0.000007 0.000001 0.000000 0.000001 -0.000020 22 C 0.000018 -0.000153 -0.000002 0.000000 0.000002 0.000392 23 H -0.000018 0.000132 0.000010 0.000000 0.000000 -0.000014 24 H -0.000015 0.000007 0.000001 0.000000 0.000001 -0.000020 25 H 0.000000 0.000005 0.000000 0.000000 0.000000 -0.000015 26 H 0.000001 0.000151 -0.000075 0.000000 0.000000 0.000000 27 H -0.000089 0.003217 0.001974 0.000003 0.000000 0.000000 28 H -0.000089 0.003217 0.001974 0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000261 0.000002 0.000000 0.000000 0.000000 0.000516 2 O 0.000184 0.000035 0.000002 0.000002 -0.000001 -0.015041 3 C -0.054680 0.005464 -0.000234 -0.000234 -0.000060 -0.007325 4 C 0.361384 -0.051710 -0.008064 -0.008064 0.004847 -0.047141 5 C -0.060060 -0.009659 0.001015 0.001015 0.000642 0.001003 6 C 0.006997 0.000398 0.000189 0.000189 -0.000014 -0.000167 7 C -0.000179 0.000009 -0.000010 -0.000010 0.000000 0.000018 8 C 0.007383 -0.000206 -0.000001 -0.000001 0.000003 -0.000153 9 H -0.000122 0.000002 0.000000 0.000000 0.000000 -0.000002 10 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000141 0.000006 0.000002 0.000002 0.000000 0.000002 12 H -0.018198 0.009163 0.001815 0.001815 0.000000 0.000392 13 C 4.863653 0.378578 -0.025198 -0.025198 -0.028740 0.373707 14 C 0.378578 5.173710 0.362582 0.362582 0.363984 -0.063238 15 H -0.025198 0.362582 0.581977 -0.035769 -0.027816 0.006461 16 H -0.025198 0.362582 -0.035769 0.581977 -0.027816 -0.005990 17 H -0.028740 0.363984 -0.027816 -0.027816 0.576867 -0.004786 18 C 0.373707 -0.063238 0.006461 -0.005990 -0.004786 5.188427 19 H -0.025710 0.005495 -0.000208 -0.000048 -0.000020 0.363199 20 H -0.031295 -0.005195 -0.000067 -0.000089 0.004209 0.359474 21 H -0.031649 -0.005804 -0.000064 0.005140 -0.000125 0.364492 22 C 0.373707 -0.063238 -0.005990 0.006461 -0.004786 -0.058415 23 H -0.025710 0.005495 -0.000048 -0.000208 -0.000020 -0.005189 24 H -0.031649 -0.005804 0.005140 -0.000064 -0.000125 0.006172 25 H -0.031295 -0.005195 -0.000089 -0.000067 0.004209 -0.005514 26 H -0.000029 0.000000 0.000000 0.000000 0.000000 0.000053 27 H 0.000029 0.000000 0.000000 0.000000 0.000000 -0.000002 28 H 0.000029 0.000000 0.000000 0.000000 0.000000 -0.000030 19 20 21 22 23 24 1 C -0.000141 -0.000009 -0.000017 0.000516 -0.000141 -0.000017 2 O 0.019070 0.000231 0.000096 -0.015041 0.019070 0.000096 3 C 0.001661 0.000227 0.000243 -0.007325 0.001661 0.000243 4 C -0.010657 0.005389 -0.003023 -0.047141 -0.010657 -0.003023 5 C -0.000237 -0.000085 0.000884 0.001003 -0.000237 0.000884 6 C 0.000022 0.000002 -0.000023 -0.000167 0.000022 -0.000023 7 C -0.000018 0.000000 -0.000015 0.000018 -0.000018 -0.000015 8 C 0.000132 0.000005 0.000007 -0.000153 0.000132 0.000007 9 H 0.000010 0.000000 0.000001 -0.000002 0.000010 0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000001 0.000002 0.000000 0.000001 12 H -0.000014 -0.000015 -0.000020 0.000392 -0.000014 -0.000020 13 C -0.025710 -0.031295 -0.031649 0.373707 -0.025710 -0.031649 14 C 0.005495 -0.005195 -0.005804 -0.063238 0.005495 -0.005804 15 H -0.000208 -0.000067 -0.000064 -0.005990 -0.000048 0.005140 16 H -0.000048 -0.000089 0.005140 0.006461 -0.000208 -0.000064 17 H -0.000020 0.004209 -0.000125 -0.004786 -0.000020 -0.000125 18 C 0.363199 0.359474 0.364492 -0.058415 -0.005189 0.006172 19 H 0.526475 -0.025870 -0.026771 -0.005189 0.002499 -0.000005 20 H -0.025870 0.594185 -0.029658 -0.005514 0.000104 -0.000054 21 H -0.026771 -0.029658 0.585582 0.006172 -0.000005 -0.000230 22 C -0.005189 -0.005514 0.006172 5.188427 0.363199 0.364492 23 H 0.002499 0.000104 -0.000005 0.363199 0.526475 -0.026771 24 H -0.000005 -0.000054 -0.000230 0.364492 -0.026771 0.585582 25 H 0.000104 0.004114 -0.000054 0.359474 -0.025870 -0.029658 26 H -0.000113 -0.000001 0.000000 0.000053 -0.000113 0.000000 27 H -0.000097 0.000000 0.000003 -0.000030 0.000113 0.000000 28 H 0.000113 0.000000 0.000000 -0.000002 -0.000097 0.000003 25 26 27 28 1 C -0.000009 0.382635 0.363071 0.363071 2 O 0.000231 -0.024961 -0.031107 -0.031107 3 C 0.000227 0.002300 -0.004146 -0.004146 4 C 0.005389 0.000033 -0.000196 -0.000196 5 C -0.000085 0.000002 -0.000010 -0.000010 6 C 0.000002 0.000000 -0.000001 -0.000001 7 C 0.000000 0.000001 -0.000089 -0.000089 8 C 0.000005 0.000151 0.003217 0.003217 9 H 0.000000 -0.000075 0.001974 0.001974 10 H 0.000000 0.000000 0.000003 0.000003 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.000015 0.000000 0.000000 0.000000 13 C -0.031295 -0.000029 0.000029 0.000029 14 C -0.005195 0.000000 0.000000 0.000000 15 H -0.000089 0.000000 0.000000 0.000000 16 H -0.000067 0.000000 0.000000 0.000000 17 H 0.004209 0.000000 0.000000 0.000000 18 C -0.005514 0.000053 -0.000002 -0.000030 19 H 0.000104 -0.000113 -0.000097 0.000113 20 H 0.004114 -0.000001 0.000000 0.000000 21 H -0.000054 0.000000 0.000003 0.000000 22 C 0.359474 0.000053 -0.000030 -0.000002 23 H -0.025870 -0.000113 0.000113 -0.000097 24 H -0.029658 0.000000 0.000000 0.000003 25 H 0.594185 -0.000001 0.000000 0.000000 26 H -0.000001 0.531354 -0.033218 -0.033218 27 H 0.000000 -0.033218 0.586686 -0.045985 28 H 0.000000 -0.033218 -0.045985 0.586686 Mulliken charges: 1 1 C -0.209399 2 O -0.554286 3 C 0.315185 4 C 0.108330 5 C -0.189206 6 C -0.144368 7 C -0.136156 8 C -0.189018 9 H 0.130162 10 H 0.131148 11 H 0.127258 12 H 0.140044 13 C 0.024459 14 C -0.457457 15 H 0.144373 16 H 0.144373 17 H 0.139545 18 C -0.450924 19 H 0.176319 20 H 0.129910 21 H 0.134840 22 C -0.450924 23 H 0.176319 24 H 0.134840 25 H 0.129910 26 H 0.175149 27 H 0.159786 28 H 0.159786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.285323 2 O -0.554286 3 C 0.315185 4 C 0.108330 5 C -0.049162 6 C -0.017110 7 C -0.005008 8 C -0.058857 13 C 0.024459 14 C -0.029166 18 C -0.009854 22 C -0.009854 Electronic spatial extent (au): = 2181.9436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1730 Y= 1.1095 Z= 0.0000 Tot= 1.6146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.3242 YY= -63.2997 ZZ= -77.1658 XY= -2.9458 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0610 YY= 6.9635 ZZ= -6.9026 XY= -2.9458 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.5435 YYY= 38.9343 ZZZ= 0.0000 XYY= -13.6111 XXY= 4.7576 XXZ= 0.0000 XZZ= 3.0682 YZZ= 5.1183 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1396.1873 YYYY= -1081.2046 ZZZZ= -265.4479 XXXY= 66.3555 XXXZ= 0.0000 YYYX= 56.5860 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -437.5228 XXZZ= -310.4656 YYZZ= -253.7502 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.3724 N-N= 7.157766374526D+02 E-N=-2.600223893701D+03 KE= 4.985611739261D+02 Symmetry A' KE= 4.423877634375D+02 Symmetry A" KE= 5.617341048861D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.018750173 0.000000000 0.037121864 2 8 0.034837150 0.000000000 0.001058420 3 6 -0.006295023 0.000000000 -0.038151343 4 6 -0.006542798 0.000000000 0.000970488 5 6 0.009304996 0.000000000 -0.034596513 6 6 -0.016672980 0.000000000 -0.012656413 7 6 -0.019655593 0.000000000 0.015386704 8 6 -0.001459308 0.000000000 0.018606347 9 1 0.001085294 0.000000000 0.004141501 10 1 -0.002952024 0.000000000 0.000623335 11 1 -0.002163907 0.000000000 -0.001458351 12 1 0.002130646 0.000000000 -0.008186485 13 6 0.005339183 0.000000000 0.000659475 14 6 -0.006124933 0.000000000 -0.009842806 15 1 -0.000152199 -0.002052200 0.005959707 16 1 -0.000152199 0.002052200 0.005959707 17 1 -0.001802031 0.000000000 0.003565106 18 6 0.003719270 -0.004124747 -0.000324421 19 1 -0.001969085 0.003242629 0.000357669 20 1 -0.004156419 0.002311364 0.001908767 21 1 -0.000756993 0.005362474 0.000461056 22 6 0.003719270 0.004124747 -0.000324421 23 1 -0.001969085 -0.003242629 0.000357669 24 1 -0.000756993 -0.005362474 0.000461056 25 1 -0.004156419 -0.002311364 0.001908767 26 1 -0.003266701 0.000000000 0.009867730 27 1 0.001059355 0.002958009 -0.001917308 28 1 0.001059355 -0.002958009 -0.001917308 ------------------------------------------------------------------- Cartesian Forces: Max 0.038151343 RMS 0.009684693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067517457 RMS 0.009832981 Search for a local minimum. Step number 1 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.00369 0.01153 0.01512 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.04739 0.05241 0.05241 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.09988 Eigenvalues --- 0.09988 0.15006 0.15006 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22492 0.24485 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.32377 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 0.34813 0.38497 0.38661 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 RFO step: Lambda=-3.96322650D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.08855730 RMS(Int)= 0.00094641 Iteration 2 RMS(Cart)= 0.00131976 RMS(Int)= 0.00018796 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00018796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018796 ClnCor: largest displacement from symmetrization is 1.61D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04316 0.00000 -0.10378 -0.10378 2.73081 R2 2.05980 -0.00021 0.00000 -0.00047 -0.00047 2.05933 R3 2.05980 0.00355 0.00000 0.00801 0.00801 2.06781 R4 2.05980 0.00355 0.00000 0.00801 0.00801 2.06781 R5 2.83459 -0.06752 0.00000 -0.16236 -0.16236 2.67223 R6 2.69191 -0.01337 0.00000 -0.02463 -0.02452 2.66739 R7 2.69191 -0.02546 0.00000 -0.04820 -0.04822 2.64370 R8 2.69191 -0.01724 0.00000 -0.03244 -0.03231 2.65961 R9 2.91018 0.01354 0.00000 0.03641 0.03641 2.94659 R10 2.69191 -0.02308 0.00000 -0.04450 -0.04448 2.64743 R11 2.05980 -0.00819 0.00000 -0.01845 -0.01845 2.04135 R12 2.69191 -0.03145 0.00000 -0.06097 -0.06108 2.63084 R13 2.05980 -0.00260 0.00000 -0.00587 -0.00587 2.05393 R14 2.69191 -0.02920 0.00000 -0.05625 -0.05638 2.63553 R15 2.05980 -0.00287 0.00000 -0.00646 -0.00646 2.05334 R16 2.05980 -0.00414 0.00000 -0.00933 -0.00933 2.05047 R17 2.91018 0.00404 0.00000 0.01088 0.01088 2.92106 R18 2.91018 0.00662 0.00000 0.01782 0.01782 2.92800 R19 2.91018 0.00662 0.00000 0.01782 0.01782 2.92800 R20 2.05980 0.00304 0.00000 0.00684 0.00684 2.06664 R21 2.05980 0.00304 0.00000 0.00684 0.00684 2.06664 R22 2.05980 0.00334 0.00000 0.00753 0.00753 2.06733 R23 2.05980 0.00001 0.00000 0.00002 0.00002 2.05982 R24 2.05980 0.00455 0.00000 0.01026 0.01026 2.07006 R25 2.05980 0.00409 0.00000 0.00922 0.00922 2.06903 R26 2.05980 0.00001 0.00000 0.00002 0.00002 2.05982 R27 2.05980 0.00409 0.00000 0.00922 0.00922 2.06903 R28 2.05980 0.00455 0.00000 0.01026 0.01026 2.07006 A1 1.91063 -0.01747 0.00000 -0.08054 -0.08070 1.82993 A2 1.91063 0.00418 0.00000 0.02035 0.01998 1.93062 A3 1.91063 0.00418 0.00000 0.02035 0.01998 1.93062 A4 1.91063 0.00394 0.00000 0.01317 0.01300 1.92363 A5 1.91063 0.00394 0.00000 0.01317 0.01300 1.92363 A6 1.91063 0.00122 0.00000 0.01351 0.01297 1.92360 A7 2.09440 -0.02621 0.00000 -0.07907 -0.07907 2.01532 A8 2.09440 -0.01043 0.00000 -0.03231 -0.03236 2.06204 A9 2.09440 -0.00242 0.00000 -0.00812 -0.00817 2.08622 A10 2.09440 0.01285 0.00000 0.04043 0.04053 2.13493 A11 2.09440 -0.02341 0.00000 -0.06887 -0.06861 2.02578 A12 2.09440 0.00974 0.00000 0.02850 0.02838 2.12277 A13 2.09440 0.01367 0.00000 0.04036 0.04024 2.13463 A14 2.09440 0.01162 0.00000 0.03869 0.03884 2.13324 A15 2.09440 -0.00362 0.00000 -0.00974 -0.00981 2.08458 A16 2.09440 -0.00801 0.00000 -0.02895 -0.02903 2.06537 A17 2.09440 0.00121 0.00000 0.00112 0.00102 2.09541 A18 2.09440 -0.00042 0.00000 0.00026 0.00031 2.09471 A19 2.09440 -0.00079 0.00000 -0.00138 -0.00133 2.09307 A20 2.09440 -0.00196 0.00000 -0.00966 -0.00991 2.08449 A21 2.09440 0.00194 0.00000 0.00905 0.00918 2.10357 A22 2.09440 0.00001 0.00000 0.00060 0.00073 2.09512 A23 2.09440 -0.00031 0.00000 -0.00172 -0.00187 2.09252 A24 2.09440 0.00127 0.00000 0.00575 0.00583 2.10022 A25 2.09440 -0.00096 0.00000 -0.00403 -0.00395 2.09044 A26 1.91063 0.00819 0.00000 0.04853 0.04872 1.95935 A27 1.91063 -0.00170 0.00000 -0.00021 0.00006 1.91069 A28 1.91063 -0.00170 0.00000 -0.00021 0.00006 1.91069 A29 1.91063 -0.00485 0.00000 -0.03007 -0.03026 1.88037 A30 1.91063 -0.00485 0.00000 -0.03007 -0.03026 1.88037 A31 1.91063 0.00491 0.00000 0.01203 0.01133 1.92196 A32 1.91063 0.00630 0.00000 0.02956 0.02915 1.93979 A33 1.91063 0.00630 0.00000 0.02956 0.02915 1.93979 A34 1.91063 0.00019 0.00000 -0.00316 -0.00309 1.90754 A35 1.91063 -0.00415 0.00000 -0.01020 -0.01100 1.89964 A36 1.91063 -0.00432 0.00000 -0.02288 -0.02281 1.88782 A37 1.91063 -0.00432 0.00000 -0.02288 -0.02281 1.88782 A38 1.91063 0.00462 0.00000 0.02161 0.02144 1.93207 A39 1.91063 0.00143 0.00000 0.00509 0.00504 1.91568 A40 1.91063 0.00376 0.00000 0.01624 0.01610 1.92674 A41 1.91063 -0.00291 0.00000 -0.01230 -0.01237 1.89826 A42 1.91063 -0.00355 0.00000 -0.01318 -0.01343 1.89721 A43 1.91063 -0.00335 0.00000 -0.01745 -0.01746 1.89317 A44 1.91063 0.00462 0.00000 0.02161 0.02144 1.93207 A45 1.91063 0.00376 0.00000 0.01624 0.01610 1.92674 A46 1.91063 0.00143 0.00000 0.00509 0.00504 1.91568 A47 1.91063 -0.00355 0.00000 -0.01318 -0.01343 1.89721 A48 1.91063 -0.00291 0.00000 -0.01230 -0.01237 1.89826 A49 1.91063 -0.00335 0.00000 -0.01745 -0.01746 1.89317 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00331 0.00000 -0.02073 -0.02102 -1.06822 D3 1.04720 0.00331 0.00000 0.02073 0.02102 1.06822 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.04720 -0.00197 0.00000 -0.00724 -0.00699 -1.05419 D20 1.04720 0.00197 0.00000 0.00724 0.00699 1.05419 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 2.09440 -0.00197 0.00000 -0.00724 -0.00699 2.08740 D23 -2.09440 0.00197 0.00000 0.00724 0.00699 -2.08740 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.04720 -0.00131 0.00000 -0.01185 -0.01208 -1.05928 D37 1.04720 0.00131 0.00000 0.01185 0.01208 1.05928 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00128 0.00000 -0.02290 -0.02270 3.11890 D40 -1.04720 0.00135 0.00000 0.00080 0.00146 -1.04573 D41 1.04720 0.00004 0.00000 -0.01105 -0.01062 1.03658 D42 1.04720 -0.00135 0.00000 -0.00080 -0.00146 1.04573 D43 3.14159 0.00128 0.00000 0.02290 0.02270 -3.11890 D44 -1.04720 -0.00004 0.00000 0.01105 0.01062 -1.03658 D45 1.04720 -0.00179 0.00000 -0.00865 -0.00857 1.03863 D46 3.14159 -0.00165 0.00000 -0.00737 -0.00731 3.13429 D47 -1.04720 -0.00257 0.00000 -0.01569 -0.01571 -1.06291 D48 3.14159 0.00422 0.00000 0.03225 0.03235 -3.10924 D49 -1.04720 0.00436 0.00000 0.03353 0.03361 -1.01358 D50 1.04720 0.00344 0.00000 0.02521 0.02521 1.07241 D51 -1.04720 -0.00168 0.00000 -0.01563 -0.01569 -1.06289 D52 1.04720 -0.00154 0.00000 -0.01435 -0.01443 1.03277 D53 3.14159 -0.00246 0.00000 -0.02266 -0.02283 3.11876 D54 -1.04720 0.00179 0.00000 0.00865 0.00857 -1.03863 D55 1.04720 0.00257 0.00000 0.01569 0.01571 1.06291 D56 3.14159 0.00165 0.00000 0.00737 0.00731 -3.13429 D57 3.14159 -0.00422 0.00000 -0.03225 -0.03235 3.10924 D58 -1.04720 -0.00344 0.00000 -0.02521 -0.02521 -1.07241 D59 1.04720 -0.00436 0.00000 -0.03353 -0.03361 1.01358 D60 1.04720 0.00168 0.00000 0.01563 0.01569 1.06289 D61 -3.14159 0.00246 0.00000 0.02266 0.02283 -3.11876 D62 -1.04720 0.00154 0.00000 0.01435 0.01443 -1.03277 Item Value Threshold Converged? Maximum Force 0.067517 0.000450 NO RMS Force 0.009833 0.000300 NO Maximum Displacement 0.294411 0.001800 NO RMS Displacement 0.088180 0.001200 NO Predicted change in Energy=-2.149854D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154412 0.000000 0.105885 2 8 0 0.069080 0.000000 1.548448 3 6 0 1.307600 0.000000 2.230874 4 6 0 1.290140 0.000000 3.642288 5 6 0 2.546615 0.000000 4.276364 6 6 0 3.747512 0.000000 3.554881 7 6 0 3.724707 0.000000 2.162890 8 6 0 2.498980 0.000000 1.497546 9 1 0 2.474747 0.000000 0.412755 10 1 0 4.651520 0.000000 1.595728 11 1 0 4.698268 0.000000 4.081574 12 1 0 2.596751 0.000000 5.355436 13 6 0 -0.047576 0.000000 4.443436 14 6 0 0.185018 0.000000 5.971593 15 1 0 0.737982 -0.889452 6.286413 16 1 0 0.737982 0.889452 6.286413 17 1 0 -0.781377 0.000000 6.484318 18 6 0 -0.861463 1.270151 4.089835 19 1 0 -1.081682 1.301974 3.022778 20 1 0 -1.805965 1.271182 4.644708 21 1 0 -0.299813 2.170513 4.359392 22 6 0 -0.861463 -1.270151 4.089835 23 1 0 -1.081682 -1.301974 3.022778 24 1 0 -0.299813 -2.170513 4.359392 25 1 0 -1.805965 -1.271182 4.644708 26 1 0 -0.880628 0.000000 -0.235069 27 1 0 0.669627 0.897519 -0.249599 28 1 0 0.669627 -0.897519 -0.249599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445085 0.000000 3 C 2.417730 1.414085 0.000000 4 C 3.714300 2.423871 1.411522 0.000000 5 C 4.807861 3.685065 2.391483 1.407403 0.000000 6 C 4.980557 4.190064 2.775999 2.458927 1.400961 7 C 4.120471 3.706905 2.418063 2.848813 2.419643 8 C 2.726485 2.430433 1.398984 2.461953 2.779226 9 H 2.340540 2.660269 2.160507 3.439939 3.864277 10 H 4.737469 4.582684 3.403706 3.935389 3.408289 11 H 6.037609 5.276941 3.862864 3.436322 2.160452 12 H 5.789888 4.569713 3.380059 2.154555 1.080236 13 C 4.342251 2.897337 2.594597 1.559269 2.599566 14 C 5.865788 4.424664 3.905530 2.578169 2.907051 15 H 6.271411 4.866915 4.190821 2.843835 2.846502 16 H 6.271411 4.866915 4.190821 2.843835 2.846502 17 H 6.446713 5.008602 4.738735 3.516861 3.993820 18 C 4.303155 2.989622 3.126316 2.538302 3.641851 19 H 3.425103 2.278824 2.833887 2.775692 4.053537 20 H 5.104889 3.836473 4.139660 3.493797 4.549345 21 H 4.796850 3.570520 3.438821 2.784477 3.580527 22 C 4.303155 2.989622 3.126316 2.538302 3.641851 23 H 3.425103 2.278824 2.833887 2.775692 4.053537 24 H 4.796850 3.570520 3.438821 2.784477 3.580527 25 H 5.104889 3.836473 4.139660 3.493797 4.549345 26 H 1.089751 2.020614 3.296849 4.443662 5.665600 27 H 1.094237 2.097420 2.713908 4.041951 4.981262 28 H 1.094237 2.097420 2.713908 4.041951 4.981262 6 7 8 9 10 6 C 0.000000 7 C 1.392178 0.000000 8 C 2.406545 1.394665 0.000000 9 H 3.390116 2.150668 1.085061 0.000000 10 H 2.157664 1.086580 2.154778 2.477451 0.000000 11 H 1.086895 2.151550 3.393238 4.290020 2.486285 12 H 2.136879 3.385947 3.859129 4.944187 4.284563 13 C 3.897721 4.408062 3.893997 4.754840 5.494629 14 C 4.304865 5.199578 5.037014 6.011949 6.252826 15 H 4.160488 5.168664 5.179332 6.189291 6.173283 16 H 4.160488 5.168664 5.179332 6.189291 6.173283 17 H 5.393741 6.243359 5.968973 6.889573 7.308535 18 C 4.810625 5.134137 4.430104 5.124890 6.182786 19 H 5.029850 5.053308 4.103975 4.599516 6.049894 20 H 5.800409 6.193841 5.482069 6.152221 7.253365 21 H 4.662532 5.072722 4.553518 5.290109 6.071628 22 C 4.810625 5.134137 4.430104 5.124890 6.182786 23 H 5.029850 5.053308 4.103975 4.599516 6.049894 24 H 4.662532 5.072722 4.553518 5.290109 6.071628 25 H 5.800409 6.193841 5.482069 6.152221 7.253365 26 H 5.981923 5.192237 3.797855 3.417341 5.827219 27 H 4.975238 3.994892 2.684137 2.121960 4.479537 28 H 4.975238 3.994892 2.684137 2.121960 4.479537 11 12 13 14 15 11 H 0.000000 12 H 2.457458 0.000000 13 C 4.759620 2.797179 0.000000 14 C 4.893015 2.489198 1.545757 0.000000 15 H 4.619123 2.261164 2.191983 1.093621 0.000000 16 H 4.619123 2.261164 2.191983 1.093621 1.778904 17 H 5.983284 3.561758 2.168793 1.093986 1.771650 18 C 5.702978 3.895417 1.549428 2.499884 3.470888 19 H 6.018638 4.546130 2.186957 3.463405 4.331840 20 H 6.651171 4.637343 2.179070 2.709344 3.719570 21 H 5.456109 3.754106 2.186736 2.746885 3.762155 22 C 5.702978 3.895417 1.549428 2.499884 2.743740 23 H 6.018638 4.546130 2.186957 3.463405 3.759344 24 H 5.456109 3.754106 2.186736 2.746885 2.536049 25 H 6.651171 4.637343 2.179070 2.709344 3.051652 26 H 7.053899 6.583761 4.752092 6.297480 6.777960 27 H 5.982855 5.994645 4.831615 6.304254 6.776237 28 H 5.982855 5.994645 4.831615 6.304254 6.536374 16 17 18 19 20 16 H 0.000000 17 H 1.771650 0.000000 18 C 2.743740 2.711687 0.000000 19 H 3.759344 3.710469 1.090009 0.000000 20 H 3.051652 2.459645 1.095431 1.776567 0.000000 21 H 2.536049 3.075442 1.094881 1.775449 1.777272 22 C 3.470888 2.711687 2.540301 2.793373 2.767371 23 H 4.331840 3.710469 2.793373 2.603948 3.126720 24 H 3.762155 3.075442 3.496610 3.802108 3.767647 25 H 3.719570 2.459645 2.767371 3.126720 2.542364 26 H 6.777960 6.720120 4.507598 3.514132 5.126829 27 H 6.536374 6.946697 4.616685 3.733513 5.497492 28 H 6.776237 6.946697 5.086622 4.314314 5.897971 21 22 23 24 25 21 H 0.000000 22 C 3.496610 0.000000 23 H 3.802108 1.090009 0.000000 24 H 4.341026 1.094881 1.775449 0.000000 25 H 3.767647 1.095431 1.776567 1.777272 0.000000 26 H 5.114445 4.507598 3.514132 5.114445 5.126829 27 H 4.878845 5.086622 4.314314 5.620982 5.897971 28 H 5.620982 4.616685 3.733513 4.878845 5.497492 26 27 28 26 H 0.000000 27 H 1.791380 0.000000 28 H 1.791380 1.795038 0.000000 Stoichiometry C11H16O Framework group CS[SG(C9H6O),X(C2H10)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.867518 1.316710 0.000000 2 8 0 1.827713 0.313179 0.000000 3 6 0 0.503590 0.809500 0.000000 4 6 0 -0.556731 -0.122227 0.000000 5 6 0 -1.855827 0.419191 0.000000 6 6 0 -2.089483 1.800529 0.000000 7 6 0 -1.017708 2.689043 0.000000 8 6 0 0.285120 2.191320 0.000000 9 1 0 1.124568 2.878841 0.000000 10 1 0 -1.190181 3.761847 0.000000 11 1 0 -3.108098 2.179694 0.000000 12 1 0 -2.707789 -0.244941 0.000000 13 6 0 -0.294530 -1.659293 0.000000 14 6 0 -1.606215 -2.477123 0.000000 15 1 0 -2.205095 -2.262126 0.889452 16 1 0 -2.205095 -2.262126 -0.889452 17 1 0 -1.366651 -3.544557 0.000000 18 6 0 0.503590 -2.047172 -1.270151 19 1 0 1.457110 -1.520002 -1.301974 20 1 0 0.696905 -3.125410 -1.271182 21 1 0 -0.066575 -1.796125 -2.170513 22 6 0 0.503590 -2.047172 1.270151 23 1 0 1.457110 -1.520002 1.301974 24 1 0 -0.066575 -1.796125 2.170513 25 1 0 0.696905 -3.125410 1.271182 26 1 0 3.799950 0.752681 0.000000 27 1 0 2.802164 1.939241 -0.897519 28 1 0 2.802164 1.939241 0.897519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1864768 0.8810120 0.5721034 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 147 symmetry adapted basis functions of A' symmetry. There are 65 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 722.6846838032 Hartrees. NAtoms= 28 NActive= 28 NUniq= 22 SFac= 1.62D+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= 5.72D-04 NBF= 147 65 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 147 65 Initial guess from the checkpoint file: "/scratch/webmo-13362/379271/Gau-13409.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.768544 0.000000 0.000000 0.639797 Ang= 79.55 deg. Initial guess 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") 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) = -504.020026504 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.006297659 0.000000000 0.017457728 2 8 0.022392265 0.000000000 -0.002545064 3 6 -0.017686735 0.000000000 -0.018006052 4 6 -0.003049838 0.000000000 0.007807517 5 6 -0.002727876 0.000000000 -0.008157691 6 6 -0.000235062 0.000000000 0.000306749 7 6 -0.000653963 0.000000000 0.003146324 8 6 0.002722351 0.000000000 0.002959573 9 1 0.002383821 0.000000000 0.003310208 10 1 -0.000155604 0.000000000 -0.000334028 11 1 -0.000646503 0.000000000 0.000765225 12 1 -0.000345245 0.000000000 0.002507324 13 6 0.004549748 0.000000000 -0.002231717 14 6 0.002019523 0.000000000 -0.007218112 15 1 0.000535059 -0.000802306 0.002184870 16 1 0.000535059 0.000802306 0.002184870 17 1 -0.000478465 0.000000000 0.000711443 18 6 0.001758805 -0.003350472 0.000002387 19 1 -0.001063443 0.001361589 -0.000218360 20 1 -0.000942164 0.000790774 0.000500000 21 1 -0.000277426 0.001151697 0.000304778 22 6 0.001758805 0.003350472 0.000002387 23 1 -0.001063443 -0.001361589 -0.000218360 24 1 -0.000277426 -0.001151697 0.000304778 25 1 -0.000942164 -0.000790774 0.000500000 26 1 -0.000630682 0.000000000 -0.001341472 27 1 -0.000590871 0.000551122 -0.002342653 28 1 -0.000590871 -0.000551122 -0.002342653 ------------------------------------------------------------------- Cartesian Forces: Max 0.022392265 RMS 0.004672801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023461398 RMS 0.003527664 Search for a local minimum. Step number 2 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.93D-02 DEPred=-2.15D-02 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 5.0454D-01 9.5247D-01 Trust test= 8.99D-01 RLast= 3.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.00369 0.01115 0.01525 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.05011 0.05042 0.05254 0.05417 0.05517 Eigenvalues --- 0.05517 0.05617 0.05620 0.05645 0.09763 Eigenvalues --- 0.10431 0.14829 0.15259 0.15386 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 0.16000 0.16000 0.16324 0.21226 Eigenvalues --- 0.22069 0.23104 0.24804 0.25000 0.26297 Eigenvalues --- 0.28389 0.28519 0.28519 0.28602 0.32370 Eigenvalues --- 0.34211 0.34756 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 0.36001 0.38359 0.39200 0.41728 Eigenvalues --- 0.41790 0.41790 0.49202 RFO step: Lambda=-7.22682811D-03 EMin= 2.36823798D-03 Quartic linear search produced a step of 0.06372. Iteration 1 RMS(Cart)= 0.06581694 RMS(Int)= 0.00225194 Iteration 2 RMS(Cart)= 0.00356435 RMS(Int)= 0.00008669 Iteration 3 RMS(Cart)= 0.00000557 RMS(Int)= 0.00008656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008656 ClnCor: largest displacement from symmetrization is 1.93D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73081 -0.01189 -0.00661 -0.05062 -0.05724 2.67358 R2 2.05933 0.00102 -0.00003 0.00299 0.00296 2.06229 R3 2.06781 0.00093 0.00051 0.00376 0.00427 2.07208 R4 2.06781 0.00093 0.00051 0.00376 0.00427 2.07208 R5 2.67223 -0.01678 -0.01035 -0.07335 -0.08370 2.58853 R6 2.66739 0.00336 -0.00156 0.00570 0.00415 2.67154 R7 2.64370 0.00218 -0.00307 0.00016 -0.00292 2.64077 R8 2.65961 -0.00576 -0.00206 -0.01883 -0.02087 2.63874 R9 2.94659 -0.00689 0.00232 -0.02068 -0.01836 2.92823 R10 2.64743 -0.00457 -0.00283 -0.01775 -0.02057 2.62686 R11 2.04135 0.00249 -0.00118 0.00516 0.00398 2.04534 R12 2.63084 -0.00325 -0.00389 -0.01615 -0.02006 2.61078 R13 2.05393 -0.00020 -0.00037 -0.00130 -0.00168 2.05226 R14 2.63553 0.00067 -0.00359 -0.00500 -0.00861 2.62692 R15 2.05334 0.00004 -0.00041 -0.00066 -0.00108 2.05226 R16 2.05047 -0.00336 -0.00059 -0.01116 -0.01176 2.03871 R17 2.92106 -0.00171 0.00069 -0.00493 -0.00424 2.91682 R18 2.92800 0.00010 0.00114 0.00246 0.00360 2.93159 R19 2.92800 0.00010 0.00114 0.00246 0.00360 2.93159 R20 2.06664 0.00155 0.00044 0.00547 0.00591 2.07255 R21 2.06664 0.00155 0.00044 0.00547 0.00591 2.07255 R22 2.06733 0.00075 0.00048 0.00317 0.00365 2.07098 R23 2.05982 0.00047 0.00000 0.00139 0.00139 2.06121 R24 2.07006 0.00107 0.00065 0.00444 0.00509 2.07515 R25 2.06903 0.00088 0.00059 0.00376 0.00434 2.07337 R26 2.05982 0.00047 0.00000 0.00139 0.00139 2.06121 R27 2.06903 0.00088 0.00059 0.00376 0.00434 2.07337 R28 2.07006 0.00107 0.00065 0.00444 0.00509 2.07515 A1 1.82993 0.00016 -0.00514 -0.00926 -0.01439 1.81554 A2 1.93062 0.00273 0.00127 0.02041 0.02145 1.95207 A3 1.93062 0.00273 0.00127 0.02041 0.02145 1.95207 A4 1.92363 -0.00211 0.00083 -0.01434 -0.01350 1.91013 A5 1.92363 -0.00211 0.00083 -0.01434 -0.01350 1.91013 A6 1.92360 -0.00134 0.00083 -0.00326 -0.00285 1.92076 A7 2.01532 0.02346 -0.00504 0.08760 0.08256 2.09788 A8 2.06204 -0.00997 -0.00206 -0.04560 -0.04766 2.01437 A9 2.08622 0.01590 -0.00052 0.06378 0.06326 2.14948 A10 2.13493 -0.00593 0.00258 -0.01818 -0.01560 2.11933 A11 2.02578 0.00205 -0.00437 0.00022 -0.00412 2.02166 A12 2.12277 0.00511 0.00181 0.02446 0.02625 2.14902 A13 2.13463 -0.00715 0.00256 -0.02468 -0.02213 2.11250 A14 2.13324 0.00327 0.00248 0.01702 0.01953 2.15277 A15 2.08458 -0.00210 -0.00063 -0.01052 -0.01116 2.07342 A16 2.06537 -0.00116 -0.00185 -0.00650 -0.00837 2.05700 A17 2.09541 -0.00182 0.00006 -0.01084 -0.01078 2.08463 A18 2.09471 -0.00009 0.00002 -0.00086 -0.00084 2.09387 A19 2.09307 0.00191 -0.00008 0.01171 0.01162 2.10469 A20 2.08449 0.00108 -0.00063 0.00372 0.00305 2.08754 A21 2.10357 -0.00016 0.00058 0.00098 0.00158 2.10516 A22 2.09512 -0.00092 0.00005 -0.00470 -0.00463 2.09049 A23 2.09252 0.00136 -0.00012 0.00807 0.00791 2.10044 A24 2.10022 0.00168 0.00037 0.01144 0.01183 2.11205 A25 2.09044 -0.00304 -0.00025 -0.01950 -0.01974 2.07070 A26 1.95935 -0.00227 0.00310 -0.02266 -0.01946 1.93989 A27 1.91069 0.00120 0.00000 0.01333 0.01312 1.92381 A28 1.91069 0.00120 0.00000 0.01333 0.01312 1.92381 A29 1.88037 0.00023 -0.00193 -0.00581 -0.00768 1.87270 A30 1.88037 0.00023 -0.00193 -0.00581 -0.00768 1.87270 A31 1.92196 -0.00064 0.00072 0.00737 0.00785 1.92982 A32 1.93979 0.00215 0.00186 0.01735 0.01903 1.95882 A33 1.93979 0.00215 0.00186 0.01735 0.01903 1.95882 A34 1.90754 -0.00034 -0.00020 -0.00413 -0.00428 1.90327 A35 1.89964 -0.00184 -0.00070 -0.00980 -0.01085 1.88878 A36 1.88782 -0.00115 -0.00145 -0.01115 -0.01256 1.87526 A37 1.88782 -0.00115 -0.00145 -0.01115 -0.01256 1.87526 A38 1.93207 0.00224 0.00137 0.01815 0.01942 1.95149 A39 1.91568 0.00038 0.00032 0.00170 0.00199 1.91767 A40 1.92674 0.00051 0.00103 0.00426 0.00522 1.93196 A41 1.89826 -0.00119 -0.00079 -0.00755 -0.00840 1.88986 A42 1.89721 -0.00112 -0.00086 -0.00618 -0.00716 1.89004 A43 1.89317 -0.00093 -0.00111 -0.01120 -0.01231 1.88086 A44 1.93207 0.00224 0.00137 0.01815 0.01942 1.95149 A45 1.92674 0.00051 0.00103 0.00426 0.00522 1.93196 A46 1.91568 0.00038 0.00032 0.00170 0.00199 1.91767 A47 1.89721 -0.00112 -0.00086 -0.00618 -0.00716 1.89004 A48 1.89826 -0.00119 -0.00079 -0.00755 -0.00840 1.88986 A49 1.89317 -0.00093 -0.00111 -0.01120 -0.01231 1.88086 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06822 -0.00102 -0.00134 -0.01190 -0.01357 -1.08179 D3 1.06822 0.00102 0.00134 0.01190 0.01357 1.08179 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.05419 -0.00035 -0.00045 -0.01283 -0.01335 -1.06754 D20 1.05419 0.00035 0.00045 0.01283 0.01335 1.06754 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 2.08740 -0.00035 -0.00045 -0.01283 -0.01335 2.07405 D23 -2.08740 0.00035 0.00045 0.01283 0.01335 -2.07405 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.05928 -0.00031 -0.00077 -0.00571 -0.00658 -1.06586 D37 1.05928 0.00031 0.00077 0.00571 0.00658 1.06586 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.11890 -0.00056 -0.00145 -0.00450 -0.00606 3.11284 D40 -1.04573 0.00006 0.00009 0.00692 0.00710 -1.03863 D41 1.03658 -0.00025 -0.00068 0.00121 0.00052 1.03710 D42 1.04573 -0.00006 -0.00009 -0.00692 -0.00710 1.03863 D43 -3.11890 0.00056 0.00145 0.00450 0.00606 -3.11284 D44 -1.03658 0.00025 0.00068 -0.00121 -0.00052 -1.03710 D45 1.03863 0.00135 -0.00055 0.02223 0.02174 1.06037 D46 3.13429 0.00154 -0.00047 0.02545 0.02504 -3.12386 D47 -1.06291 0.00095 -0.00100 0.01533 0.01434 -1.04857 D48 -3.10924 -0.00055 0.00206 -0.00099 0.00108 -3.10816 D49 -1.01358 -0.00036 0.00214 0.00222 0.00437 -1.00921 D50 1.07241 -0.00095 0.00161 -0.00789 -0.00633 1.06608 D51 -1.06289 -0.00049 -0.00100 -0.00726 -0.00828 -1.07116 D52 1.03277 -0.00030 -0.00092 -0.00405 -0.00498 1.02779 D53 3.11876 -0.00089 -0.00145 -0.01417 -0.01568 3.10308 D54 -1.03863 -0.00135 0.00055 -0.02223 -0.02174 -1.06037 D55 1.06291 -0.00095 0.00100 -0.01533 -0.01434 1.04857 D56 -3.13429 -0.00154 0.00047 -0.02545 -0.02504 3.12386 D57 3.10924 0.00055 -0.00206 0.00099 -0.00108 3.10816 D58 -1.07241 0.00095 -0.00161 0.00789 0.00633 -1.06608 D59 1.01358 0.00036 -0.00214 -0.00222 -0.00437 1.00921 D60 1.06289 0.00049 0.00100 0.00726 0.00828 1.07116 D61 -3.11876 0.00089 0.00145 0.01417 0.01568 -3.10308 D62 -1.03277 0.00030 0.00092 0.00405 0.00498 -1.02779 Item Value Threshold Converged? Maximum Force 0.023461 0.000450 NO RMS Force 0.003528 0.000300 NO Maximum Displacement 0.293135 0.001800 NO RMS Displacement 0.065581 0.001200 NO Predicted change in Energy=-3.891454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079677 0.000000 0.139672 2 8 0 0.139249 0.000000 1.553214 3 6 0 1.351091 0.000000 2.191784 4 6 0 1.292595 0.000000 3.604290 5 6 0 2.523163 0.000000 4.264233 6 6 0 3.745348 0.000000 3.601987 7 6 0 3.769206 0.000000 2.220627 8 6 0 2.572642 0.000000 1.513074 9 1 0 2.609430 0.000000 0.434862 10 1 0 4.713234 0.000000 1.683756 11 1 0 4.670537 0.000000 4.170702 12 1 0 2.534385 0.000000 5.346520 13 6 0 -0.038983 0.000000 4.396762 14 6 0 0.218711 0.000000 5.918613 15 1 0 0.772212 -0.888518 6.245760 16 1 0 0.772212 0.888518 6.245760 17 1 0 -0.742938 0.000000 6.444223 18 6 0 -0.858912 1.275190 4.067770 19 1 0 -1.112241 1.332036 3.008373 20 1 0 -1.792562 1.278160 4.645841 21 1 0 -0.296109 2.177971 4.336175 22 6 0 -0.858912 -1.275190 4.067770 23 1 0 -1.112241 -1.332036 3.008373 24 1 0 -0.296109 -2.177971 4.336175 25 1 0 -1.792562 -1.278160 4.645841 26 1 0 -0.989314 0.000000 -0.079949 27 1 0 0.540165 0.898480 -0.288105 28 1 0 0.540165 -0.898480 -0.288105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414797 0.000000 3 C 2.414054 1.369793 0.000000 4 C 3.670797 2.353108 1.413717 0.000000 5 C 4.794020 3.610079 2.380923 1.396360 0.000000 6 C 5.042297 4.147459 2.778693 2.452754 1.390074 7 C 4.235918 3.690803 2.418287 2.836922 2.393522 8 C 2.846244 2.433724 1.397438 2.451878 2.751604 9 H 2.546917 2.711550 2.161062 3.432103 3.830342 10 H 4.884060 4.575847 3.400308 3.922910 3.384564 11 H 6.109435 5.232955 3.864562 3.425101 2.149411 12 H 5.756462 4.486184 3.369353 2.139488 1.082345 13 C 4.258743 2.849128 2.606575 1.549552 2.565571 14 C 5.780614 4.366122 3.895066 2.551337 2.836807 15 H 6.209137 4.817685 4.190380 2.835071 2.789578 16 H 6.209137 4.817685 4.190380 2.835071 2.789578 17 H 6.357992 4.969932 4.740063 3.494083 3.926802 18 C 4.235211 2.990891 3.166946 2.543601 3.619826 19 H 3.380006 2.336244 2.917044 2.812947 4.070339 20 H 5.044258 3.863927 4.187917 3.498102 4.517167 21 H 4.742932 3.560613 3.472065 2.793419 3.563288 22 C 4.235211 2.990891 3.166946 2.543601 3.619826 23 H 3.380006 2.336244 2.917044 2.812947 4.070339 24 H 4.742932 3.560613 3.472065 2.793419 3.563288 25 H 5.044258 3.863927 4.187917 3.498102 4.517167 26 H 1.091318 1.985164 3.261636 4.333673 5.586538 27 H 1.096498 2.087691 2.759477 4.064991 5.046120 28 H 1.096498 2.087691 2.759477 4.064991 5.046120 6 7 8 9 10 6 C 0.000000 7 C 1.381565 0.000000 8 C 2.395578 1.390107 0.000000 9 H 3.364667 2.129328 1.078839 0.000000 10 H 2.148583 1.086010 2.147386 2.446574 0.000000 11 H 1.086008 2.148299 3.385876 4.266692 2.487312 12 H 2.123635 3.360950 3.833636 4.912231 4.261832 13 C 3.866888 4.386099 3.890532 4.765578 5.472107 14 C 4.219470 5.126511 4.994974 5.982229 6.175334 15 H 4.076584 5.096384 5.140946 6.158845 6.093685 16 H 4.076584 5.096384 5.140946 6.158845 6.093685 17 H 5.312534 6.180470 5.942163 6.881191 7.240984 18 C 4.800237 5.143688 4.464095 5.182039 6.193419 19 H 5.071771 5.120878 4.193876 4.716791 6.120873 20 H 5.778562 6.200695 5.522946 6.224433 7.261750 21 H 4.649297 5.074040 4.576372 5.329723 6.072264 22 C 4.800237 5.143688 4.464095 5.182039 6.193419 23 H 5.071771 5.120878 4.193876 4.716791 6.120873 24 H 4.649297 5.074040 4.576372 5.329723 6.072264 25 H 5.778562 6.200695 5.522946 6.224433 7.261750 26 H 5.997805 5.285467 3.901954 3.635380 5.969062 27 H 5.119890 4.186611 2.860502 2.368925 4.702127 28 H 5.119890 4.186611 2.860502 2.368925 4.702127 11 12 13 14 15 11 H 0.000000 12 H 2.438379 0.000000 13 C 4.714942 2.743039 0.000000 14 C 4.782672 2.385297 1.543515 0.000000 15 H 4.504694 2.168722 2.205968 1.096747 0.000000 16 H 4.504694 2.168722 2.205968 1.096747 1.777037 17 H 5.871509 3.456270 2.165098 1.095917 1.767634 18 C 5.675519 3.843927 1.551331 2.492589 3.476469 19 H 6.046970 4.532012 2.203140 3.466302 4.354618 20 H 6.605385 4.565865 2.184210 2.701641 3.719180 21 H 5.425727 3.711610 2.193933 2.740932 3.767119 22 C 5.675519 3.843927 1.551331 2.492589 2.748403 23 H 6.046970 4.532012 2.203140 3.466302 3.772074 24 H 5.425727 3.711610 2.193933 2.740932 2.539786 25 H 6.605385 4.565865 2.184210 2.701641 3.047889 26 H 7.078273 6.470163 4.576469 6.118992 6.626238 27 H 6.143956 6.044268 4.805273 6.279645 6.777802 28 H 6.143956 6.044268 4.805273 6.279645 6.537991 16 17 18 19 20 16 H 0.000000 17 H 1.767634 0.000000 18 C 2.748403 2.699461 0.000000 19 H 3.772074 3.703481 1.090747 0.000000 20 H 3.047889 2.443273 1.098124 1.773990 0.000000 21 H 2.539786 3.063835 1.097179 1.773339 1.773394 22 C 3.476469 2.699461 2.550380 2.825620 2.779472 23 H 4.354618 3.703481 2.825620 2.664073 3.155513 24 H 3.767119 3.063835 3.509004 3.840479 3.778903 25 H 3.719180 2.443273 2.779472 3.155513 2.556320 26 H 6.626238 6.528822 4.341277 3.365586 4.961047 27 H 6.537991 6.912153 4.590531 3.712841 5.470795 28 H 6.777802 6.912153 5.065166 4.309573 5.875645 21 22 23 24 25 21 H 0.000000 22 C 3.509004 0.000000 23 H 3.840479 1.090747 0.000000 24 H 4.355942 1.097179 1.773339 0.000000 25 H 3.778903 1.098124 1.773990 1.773394 0.000000 26 H 4.972548 4.341277 3.365586 4.972548 4.961047 27 H 4.870360 5.065166 4.309573 5.616748 5.875645 28 H 5.616748 4.590531 3.712841 4.870360 5.470795 26 27 28 26 H 0.000000 27 H 1.786029 0.000000 28 H 1.786029 1.796959 0.000000 Stoichiometry C11H16O Framework group CS[SG(C9H6O),X(C2H10)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.900793 1.212826 0.000000 2 8 0 1.784602 0.343476 0.000000 3 6 0 0.513540 0.854099 0.000000 4 6 0 -0.525453 -0.104592 0.000000 5 6 0 -1.824927 0.406475 0.000000 6 6 0 -2.110981 1.766798 0.000000 7 6 0 -1.073318 2.678925 0.000000 8 6 0 0.240448 2.224592 0.000000 9 1 0 1.038634 2.950397 0.000000 10 1 0 -1.274946 3.746054 0.000000 11 1 0 -3.143283 2.104092 0.000000 12 1 0 -2.657290 -0.285365 0.000000 13 6 0 -0.267885 -1.632587 0.000000 14 6 0 -1.594860 -2.420987 0.000000 15 1 0 -2.202461 -2.210727 0.888518 16 1 0 -2.202461 -2.210727 -0.888518 17 1 0 -1.373243 -3.494263 0.000000 18 6 0 0.513540 -2.044770 -1.275190 19 1 0 1.485130 -1.552317 -1.332036 20 1 0 0.677044 -3.130650 -1.278160 21 1 0 -0.055298 -1.789403 -2.177971 22 6 0 0.513540 -2.044770 1.275190 23 1 0 1.485130 -1.552317 1.332036 24 1 0 -0.055298 -1.789403 2.177971 25 1 0 0.677044 -3.130650 1.278160 26 1 0 3.760016 0.539988 0.000000 27 1 0 2.928914 1.840720 -0.898480 28 1 0 2.928914 1.840720 0.898480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1762565 0.8967314 0.5769972 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 147 symmetry adapted basis functions of A' symmetry. There are 65 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 725.1394126983 Hartrees. NAtoms= 28 NActive= 28 NUniq= 22 SFac= 1.62D+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= 5.46D-04 NBF= 147 65 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 147 65 Initial guess from the checkpoint file: "/scratch/webmo-13362/379271/Gau-13409.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000147 Ang= 0.02 deg. Initial guess 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") 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) = -504.022086503 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002687542 0.000000000 0.002135504 2 8 0.000466007 0.000000000 -0.001111107 3 6 -0.004364870 0.000000000 -0.000175572 4 6 0.000492667 0.000000000 0.004770890 5 6 -0.002789504 0.000000000 0.006174009 6 6 0.005796395 0.000000000 0.002850285 7 6 0.004091113 0.000000000 -0.002676488 8 6 -0.003159469 0.000000000 -0.001770075 9 1 -0.002222206 0.000000000 -0.004311136 10 1 0.000253095 0.000000000 -0.000872015 11 1 0.000179739 0.000000000 0.000457771 12 1 0.000783916 0.000000000 0.000346048 13 6 0.002740228 0.000000000 -0.001794759 14 6 -0.001347530 0.000000000 0.000572062 15 1 -0.000635374 0.000294895 -0.000209103 16 1 -0.000635374 -0.000294895 -0.000209103 17 1 0.000024783 0.000000000 0.000209204 18 6 -0.000270706 -0.001377088 0.000976169 19 1 0.000018693 -0.000213631 -0.000291308 20 1 0.000400440 -0.000006360 -0.000250422 21 1 0.000024173 -0.000632756 -0.000062873 22 6 -0.000270706 0.001377088 0.000976169 23 1 0.000018693 0.000213631 -0.000291308 24 1 0.000024173 0.000632756 -0.000062873 25 1 0.000400440 0.000006360 -0.000250422 26 1 0.000131584 0.000000000 -0.003612864 27 1 0.001268570 0.000106588 -0.000758342 28 1 0.001268570 -0.000106588 -0.000758342 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174009 RMS 0.001704670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009431602 RMS 0.002073201 Search for a local minimum. Step number 3 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.06D-03 DEPred=-3.89D-03 R= 5.29D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 8.4853D-01 5.8542D-01 Trust test= 5.29D-01 RLast= 1.95D-01 DXMaxT set to 5.85D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.00369 0.01113 0.01520 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.04867 0.05179 0.05191 0.05335 0.05365 Eigenvalues --- 0.05368 0.05581 0.05581 0.05604 0.09694 Eigenvalues --- 0.10447 0.14611 0.15155 0.15210 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 0.16000 0.16126 0.16779 0.21878 Eigenvalues --- 0.22270 0.24630 0.24970 0.25355 0.26700 Eigenvalues --- 0.28449 0.28519 0.28520 0.29455 0.32398 Eigenvalues --- 0.34242 0.34765 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 --- 0.35091 0.36567 0.38673 0.41283 0.41722 Eigenvalues --- 0.41790 0.44716 0.49520 RFO step: Lambda=-6.37984380D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.30708. Iteration 1 RMS(Cart)= 0.02642282 RMS(Int)= 0.00033878 Iteration 2 RMS(Cart)= 0.00054506 RMS(Int)= 0.00002347 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002347 ClnCor: largest displacement from symmetrization is 1.34D-09 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67358 0.00299 0.01758 -0.01029 0.00728 2.68086 R2 2.06229 0.00060 -0.00091 0.00216 0.00125 2.06355 R3 2.07208 0.00092 -0.00131 0.00300 0.00169 2.07377 R4 2.07208 0.00092 -0.00131 0.00300 0.00169 2.07377 R5 2.58853 0.00152 0.02570 -0.02074 0.00497 2.59350 R6 2.67154 0.00649 -0.00127 0.01234 0.01107 2.68260 R7 2.64077 0.00026 0.00090 0.00042 0.00132 2.64210 R8 2.63874 0.00475 0.00641 0.00169 0.00809 2.64683 R9 2.92823 -0.00077 0.00564 -0.00886 -0.00322 2.92501 R10 2.62686 0.00713 0.00632 0.00613 0.01245 2.63931 R11 2.04534 0.00035 -0.00122 0.00251 0.00128 2.04662 R12 2.61078 0.00721 0.00616 0.00675 0.01291 2.62369 R13 2.05226 0.00039 0.00051 0.00035 0.00087 2.05313 R14 2.62692 0.00559 0.00264 0.00753 0.01018 2.63710 R15 2.05226 0.00065 0.00033 0.00107 0.00140 2.05366 R16 2.03871 0.00423 0.00361 0.00449 0.00810 2.04681 R17 2.91682 -0.00008 0.00130 -0.00186 -0.00056 2.91626 R18 2.93159 -0.00200 -0.00110 -0.00396 -0.00507 2.92652 R19 2.93159 -0.00200 -0.00110 -0.00396 -0.00507 2.92652 R20 2.07255 -0.00062 -0.00181 0.00060 -0.00122 2.07133 R21 2.07255 -0.00062 -0.00181 0.00060 -0.00122 2.07133 R22 2.07098 0.00008 -0.00112 0.00118 0.00006 2.07104 R23 2.06121 0.00027 -0.00043 0.00099 0.00056 2.06177 R24 2.07515 -0.00047 -0.00156 0.00052 -0.00104 2.07412 R25 2.07337 -0.00052 -0.00133 0.00020 -0.00113 2.07224 R26 2.06121 0.00027 -0.00043 0.00099 0.00056 2.06177 R27 2.07337 -0.00052 -0.00133 0.00020 -0.00113 2.07224 R28 2.07515 -0.00047 -0.00156 0.00052 -0.00104 2.07412 A1 1.81554 0.00613 0.00442 0.02551 0.02985 1.84539 A2 1.95207 -0.00075 -0.00659 0.00189 -0.00472 1.94735 A3 1.95207 -0.00075 -0.00659 0.00189 -0.00472 1.94735 A4 1.91013 -0.00123 0.00415 -0.00673 -0.00266 1.90747 A5 1.91013 -0.00123 0.00415 -0.00673 -0.00266 1.90747 A6 1.92076 -0.00182 0.00087 -0.01422 -0.01332 1.90744 A7 2.09788 -0.00838 -0.02535 0.00679 -0.01856 2.07933 A8 2.01437 0.00890 0.01464 0.00922 0.02386 2.03823 A9 2.14948 -0.00943 -0.01943 -0.00371 -0.02314 2.12635 A10 2.11933 0.00053 0.00479 -0.00551 -0.00072 2.11861 A11 2.02166 0.00113 0.00127 0.00326 0.00452 2.02619 A12 2.14902 -0.00450 -0.00806 -0.00403 -0.01209 2.13693 A13 2.11250 0.00337 0.00680 0.00077 0.00757 2.12007 A14 2.15277 -0.00172 -0.00600 0.00139 -0.00461 2.14816 A15 2.07342 0.00166 0.00343 0.00203 0.00546 2.07888 A16 2.05700 0.00006 0.00257 -0.00342 -0.00085 2.05614 A17 2.08463 -0.00039 0.00331 -0.00371 -0.00040 2.08423 A18 2.09387 -0.00011 0.00026 -0.00149 -0.00123 2.09263 A19 2.10469 0.00050 -0.00357 0.00521 0.00164 2.10632 A20 2.08754 0.00003 -0.00094 0.00148 0.00055 2.08809 A21 2.10516 0.00063 -0.00049 0.00294 0.00245 2.10760 A22 2.09049 -0.00066 0.00142 -0.00442 -0.00300 2.08749 A23 2.10044 0.00041 -0.00243 0.00309 0.00066 2.10110 A24 2.11205 -0.00262 -0.00363 -0.00657 -0.01020 2.10185 A25 2.07070 0.00221 0.00606 0.00348 0.00954 2.08024 A26 1.93989 0.00179 0.00598 0.01034 0.01630 1.95619 A27 1.92381 -0.00035 -0.00403 0.00315 -0.00084 1.92297 A28 1.92381 -0.00035 -0.00403 0.00315 -0.00084 1.92297 A29 1.87270 -0.00050 0.00236 -0.00520 -0.00291 1.86978 A30 1.87270 -0.00050 0.00236 -0.00520 -0.00291 1.86978 A31 1.92982 -0.00008 -0.00241 -0.00669 -0.00906 1.92075 A32 1.95882 -0.00009 -0.00584 0.00588 0.00008 1.95890 A33 1.95882 -0.00009 -0.00584 0.00588 0.00008 1.95890 A34 1.90327 0.00022 0.00131 -0.00141 -0.00011 1.90316 A35 1.88878 0.00029 0.00333 -0.00057 0.00286 1.89164 A36 1.87526 -0.00017 0.00386 -0.00538 -0.00154 1.87372 A37 1.87526 -0.00017 0.00386 -0.00538 -0.00154 1.87372 A38 1.95149 -0.00027 -0.00596 0.00481 -0.00113 1.95037 A39 1.91767 0.00015 -0.00061 0.00140 0.00080 1.91846 A40 1.93196 -0.00047 -0.00160 -0.00066 -0.00225 1.92971 A41 1.88986 0.00010 0.00258 -0.00189 0.00071 1.89057 A42 1.89004 0.00032 0.00220 -0.00121 0.00102 1.89107 A43 1.88086 0.00020 0.00378 -0.00279 0.00098 1.88185 A44 1.95149 -0.00027 -0.00596 0.00481 -0.00113 1.95037 A45 1.93196 -0.00047 -0.00160 -0.00066 -0.00225 1.92971 A46 1.91767 0.00015 -0.00061 0.00140 0.00080 1.91846 A47 1.89004 0.00032 0.00220 -0.00121 0.00102 1.89107 A48 1.88986 0.00010 0.00258 -0.00189 0.00071 1.89057 A49 1.88086 0.00020 0.00378 -0.00279 0.00098 1.88185 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.08179 0.00176 0.00417 0.00792 0.01217 -1.06962 D3 1.08179 -0.00176 -0.00417 -0.00792 -0.01217 1.06962 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.06754 0.00029 0.00410 0.00210 0.00624 -1.06130 D20 1.06754 -0.00029 -0.00410 -0.00210 -0.00624 1.06130 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 2.07405 0.00029 0.00410 0.00210 0.00624 2.08030 D23 -2.07405 -0.00029 -0.00410 -0.00210 -0.00624 -2.08030 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.06586 -0.00012 0.00202 -0.00398 -0.00193 -1.06779 D37 1.06586 0.00012 -0.00202 0.00398 0.00193 1.06779 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.11284 -0.00043 0.00186 -0.01064 -0.00875 3.10409 D40 -1.03863 -0.00019 -0.00218 -0.00268 -0.00488 -1.04351 D41 1.03710 -0.00031 -0.00016 -0.00666 -0.00681 1.03029 D42 1.03863 0.00019 0.00218 0.00268 0.00488 1.04351 D43 -3.11284 0.00043 -0.00186 0.01064 0.00875 -3.10409 D44 -1.03710 0.00031 0.00016 0.00666 0.00681 -1.03029 D45 1.06037 -0.00083 -0.00668 0.00073 -0.00595 1.05442 D46 -3.12386 -0.00078 -0.00769 0.00244 -0.00525 -3.12912 D47 -1.04857 -0.00073 -0.00440 -0.00054 -0.00494 -1.05351 D48 -3.10816 0.00083 -0.00033 0.01194 0.01160 -3.09656 D49 -1.00921 0.00089 -0.00134 0.01365 0.01230 -0.99692 D50 1.06608 0.00093 0.00194 0.01067 0.01261 1.07869 D51 -1.07116 -0.00010 0.00254 -0.00087 0.00168 -1.06949 D52 1.02779 -0.00004 0.00153 0.00084 0.00237 1.03016 D53 3.10308 0.00000 0.00482 -0.00214 0.00269 3.10577 D54 -1.06037 0.00083 0.00668 -0.00073 0.00595 -1.05442 D55 1.04857 0.00073 0.00440 0.00054 0.00494 1.05351 D56 3.12386 0.00078 0.00769 -0.00244 0.00525 3.12912 D57 3.10816 -0.00083 0.00033 -0.01194 -0.01160 3.09656 D58 -1.06608 -0.00093 -0.00194 -0.01067 -0.01261 -1.07869 D59 1.00921 -0.00089 0.00134 -0.01365 -0.01230 0.99692 D60 1.07116 0.00010 -0.00254 0.00087 -0.00168 1.06949 D61 -3.10308 0.00000 -0.00482 0.00214 -0.00269 -3.10577 D62 -1.02779 0.00004 -0.00153 -0.00084 -0.00237 -1.03016 Item Value Threshold Converged? Maximum Force 0.009432 0.000450 NO RMS Force 0.002073 0.000300 NO Maximum Displacement 0.135834 0.001800 NO RMS Displacement 0.026662 0.001200 NO Predicted change in Energy=-7.844564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104267 0.000000 0.129556 2 8 0 0.124085 0.000000 1.548068 3 6 0 1.332061 0.000000 2.199479 4 6 0 1.293566 0.000000 3.618529 5 6 0 2.534302 0.000000 4.268433 6 6 0 3.752599 0.000000 3.585486 7 6 0 3.756084 0.000000 2.197092 8 6 0 2.544913 0.000000 1.503937 9 1 0 2.556134 0.000000 0.420867 10 1 0 4.691371 0.000000 1.643679 11 1 0 4.685567 0.000000 4.142247 12 1 0 2.562000 0.000000 5.351103 13 6 0 -0.034820 0.000000 4.413022 14 6 0 0.201311 0.000000 5.938067 15 1 0 0.748112 -0.888914 6.273151 16 1 0 0.748112 0.888914 6.273151 17 1 0 -0.767747 0.000000 6.449956 18 6 0 -0.857186 1.268976 4.078761 19 1 0 -1.106905 1.321066 3.017960 20 1 0 -1.792066 1.270959 4.653796 21 1 0 -0.296703 2.172738 4.346270 22 6 0 -0.857186 -1.268976 4.078761 23 1 0 -1.106905 -1.321066 3.017960 24 1 0 -0.296703 -2.172738 4.346270 25 1 0 -1.792066 -1.270959 4.653796 26 1 0 -0.950838 0.000000 -0.151829 27 1 0 0.588889 0.895001 -0.280784 28 1 0 0.588889 -0.895001 -0.280784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418651 0.000000 3 C 2.406670 1.372422 0.000000 4 C 3.686105 2.377918 1.419572 0.000000 5 C 4.799519 3.634492 2.392897 1.400644 0.000000 6 C 5.025315 4.161392 2.789269 2.459256 1.396662 7 C 4.196484 3.689532 2.424025 2.843323 2.404830 8 C 2.801014 2.421230 1.398138 2.457106 2.764517 9 H 2.469113 2.680568 2.159124 3.437895 3.847628 10 H 4.830537 4.568286 3.404978 3.930028 3.397394 11 H 6.090156 5.247559 3.875610 3.432193 2.154962 12 H 5.771049 4.517356 3.383118 2.147263 1.083024 13 C 4.285724 2.869358 2.601565 1.547846 2.573188 14 C 5.809322 4.390678 3.905846 2.563840 2.868889 15 H 6.240871 4.848297 4.210222 2.852140 2.828345 16 H 6.240871 4.848297 4.210222 2.852140 2.828345 17 H 6.380272 4.982356 4.740859 3.502283 3.957596 18 C 4.258041 2.996264 3.151952 2.539260 3.626081 19 H 3.399269 2.328333 2.892003 2.805024 4.070294 20 H 5.067560 3.864262 4.171232 3.494028 4.525627 21 H 4.760488 3.567603 3.461557 2.789149 3.569515 22 C 4.258041 2.996264 3.151952 2.539260 3.626081 23 H 3.399269 2.328333 2.892003 2.805024 4.070294 24 H 4.760488 3.567603 3.461557 2.789149 3.569515 25 H 5.067560 3.864262 4.171232 3.494028 4.525627 26 H 1.091981 2.011246 3.277236 4.387818 5.628936 27 H 1.097390 2.088485 2.739532 4.062295 5.028025 28 H 1.097390 2.088485 2.739532 4.062295 5.028025 6 7 8 9 10 6 C 0.000000 7 C 1.388399 0.000000 8 C 2.406523 1.395493 0.000000 9 H 3.383244 2.143561 1.083128 0.000000 10 H 2.156829 1.086751 2.151002 2.460590 0.000000 11 H 1.086467 2.155822 3.397511 4.287557 2.498575 12 H 2.129537 3.372481 3.847204 4.930239 4.275420 13 C 3.876772 4.391049 3.888162 4.759238 5.477787 14 C 4.259846 5.160554 5.015374 5.998724 6.213084 15 H 4.128032 5.143182 5.173399 6.189373 6.145850 16 H 4.128032 5.143182 5.173399 6.189373 6.145850 17 H 5.351515 6.209018 5.952883 6.884627 7.273395 18 C 4.806635 5.141327 4.451325 5.161515 6.190832 19 H 5.067750 5.105655 4.168124 4.680594 6.103595 20 H 5.787912 6.199411 5.508751 6.199989 7.260241 21 H 4.657943 5.075908 4.568854 5.316791 6.075004 22 C 4.806635 5.141327 4.451325 5.161515 6.190832 23 H 5.067750 5.105655 4.168124 4.680594 6.103595 24 H 4.657943 5.075908 4.568854 5.316791 6.075004 25 H 5.787912 6.199411 5.508751 6.199989 7.260241 26 H 6.007483 5.260470 3.868053 3.553426 5.921011 27 H 5.075247 4.119711 2.795046 2.272310 4.618976 28 H 5.075247 4.119711 2.795046 2.272310 4.618976 11 12 13 14 15 11 H 0.000000 12 H 2.443536 0.000000 13 C 4.728147 2.761064 0.000000 14 C 4.830478 2.432567 1.543217 0.000000 15 H 4.564479 2.220479 2.205273 1.096103 0.000000 16 H 4.564479 2.220479 2.205273 1.096103 1.777828 17 H 5.921499 3.506379 2.164781 1.095948 1.766142 18 C 5.686513 3.862640 1.548649 2.487516 3.471141 19 H 6.046649 4.544188 2.200178 3.461744 4.349871 20 H 6.620932 4.589059 2.182022 2.690397 3.706732 21 H 5.439249 3.728628 2.189481 2.739092 3.765398 22 C 5.686513 3.862640 1.548649 2.487516 2.745319 23 H 6.046649 4.544188 2.200178 3.461744 3.771487 24 H 5.439249 3.728628 2.189481 2.739092 2.540219 25 H 6.620932 4.589059 2.182022 2.690397 3.036572 26 H 7.085771 6.528575 4.655852 6.197925 6.704996 27 H 6.094834 6.034264 4.818907 6.294867 6.794245 28 H 6.094834 6.034264 4.818907 6.294867 6.555872 16 17 18 19 20 16 H 0.000000 17 H 1.766142 0.000000 18 C 2.745319 2.690885 0.000000 19 H 3.771487 3.693080 1.091042 0.000000 20 H 3.036572 2.427087 1.097575 1.774237 0.000000 21 H 2.540219 3.060746 1.096580 1.773748 1.773101 22 C 3.471141 2.690885 2.537951 2.809978 2.766936 23 H 4.349871 3.693080 2.809978 2.642132 3.140700 24 H 3.765398 3.060746 3.497298 3.824592 3.766925 25 H 3.706732 2.427087 2.766936 3.140700 2.541917 26 H 6.704996 6.604323 4.417800 3.437606 5.041531 27 H 6.555872 6.924186 4.608321 3.733492 5.491846 28 H 6.794245 6.924186 5.077358 4.320693 5.891554 21 22 23 24 25 21 H 0.000000 22 C 3.497298 0.000000 23 H 3.824592 1.091042 0.000000 24 H 4.345476 1.096580 1.773748 0.000000 25 H 3.766925 1.097575 1.774237 1.773101 0.000000 26 H 5.038014 4.417800 3.437606 5.038014 5.041531 27 H 4.881241 5.077358 4.320693 5.621826 5.891554 28 H 5.621826 4.608321 3.733492 4.881241 5.491846 26 27 28 26 H 0.000000 27 H 1.785614 0.000000 28 H 1.785614 1.790002 0.000000 Stoichiometry C11H16O Framework group CS[SG(C9H6O),X(C2H10)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884737 1.256693 0.000000 2 8 0 1.795490 0.347786 0.000000 3 6 0 0.514401 0.840078 0.000000 4 6 0 -0.537271 -0.113427 0.000000 5 6 0 -1.838556 0.404706 0.000000 6 6 0 -2.113885 1.773960 0.000000 7 6 0 -1.062669 2.680932 0.000000 8 6 0 0.252176 2.213405 0.000000 9 1 0 1.066678 2.927374 0.000000 10 1 0 -1.251947 3.751073 0.000000 11 1 0 -3.144029 2.119232 0.000000 12 1 0 -2.678105 -0.279472 0.000000 13 6 0 -0.274875 -1.638870 0.000000 14 6 0 -1.585851 -2.453032 0.000000 15 1 0 -2.196264 -2.256386 0.888914 16 1 0 -2.196264 -2.256386 -0.888914 17 1 0 -1.343068 -3.521751 0.000000 18 6 0 0.514401 -2.045143 -1.268976 19 1 0 1.481970 -1.543675 -1.321066 20 1 0 0.687008 -3.129059 -1.270959 21 1 0 -0.053648 -1.794102 -2.172738 22 6 0 0.514401 -2.045143 1.268976 23 1 0 1.481970 -1.543675 1.321066 24 1 0 -0.053648 -1.794102 2.172738 25 1 0 0.687008 -3.129059 1.270959 26 1 0 3.785486 0.639380 0.000000 27 1 0 2.880437 1.891688 -0.895001 28 1 0 2.880437 1.891688 0.895001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1805907 0.8901526 0.5746012 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 147 symmetry adapted basis functions of A' symmetry. There are 65 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 724.2323325578 Hartrees. NAtoms= 28 NActive= 28 NUniq= 22 SFac= 1.62D+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= 5.65D-04 NBF= 147 65 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 147 65 Initial guess from the checkpoint file: "/scratch/webmo-13362/379271/Gau-13409.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001887 Ang= -0.22 deg. Initial guess 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") 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) = -504.022910154 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000232145 0.000000000 0.001280931 2 8 -0.001121652 0.000000000 -0.001247500 3 6 -0.001353906 0.000000000 -0.000113684 4 6 0.000700571 0.000000000 0.002087555 5 6 -0.001594282 0.000000000 0.000447153 6 6 0.000985954 0.000000000 -0.000787433 7 6 0.000503444 0.000000000 0.000282582 8 6 0.000897579 0.000000000 0.000377059 9 1 -0.000223501 0.000000000 -0.000239803 10 1 -0.000025126 0.000000000 -0.000151307 11 1 -0.000099598 0.000000000 0.000024611 12 1 -0.000220635 0.000000000 0.000329000 13 6 0.000667865 0.000000000 -0.001022176 14 6 0.000375745 0.000000000 -0.000038679 15 1 0.000095426 0.000068315 -0.000099846 16 1 0.000095426 -0.000068315 -0.000099846 17 1 0.000075085 0.000000000 -0.000030062 18 6 -0.000082217 0.000039220 0.000170679 19 1 -0.000023674 0.000000386 -0.000080974 20 1 0.000150466 0.000010273 -0.000143162 21 1 -0.000050351 0.000009419 -0.000071095 22 6 -0.000082217 -0.000039220 0.000170679 23 1 -0.000023674 -0.000000386 -0.000080974 24 1 -0.000050351 -0.000009419 -0.000071095 25 1 0.000150466 -0.000010273 -0.000143162 26 1 0.000167383 0.000000000 -0.000029878 27 1 0.000158962 0.000134468 -0.000359787 28 1 0.000158962 -0.000134468 -0.000359787 ------------------------------------------------------------------- Cartesian Forces: Max 0.002087555 RMS 0.000480205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001909954 RMS 0.000320421 Search for a local minimum. Step number 4 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.24D-04 DEPred=-7.84D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.85D-02 DXNew= 9.8455D-01 2.3536D-01 Trust test= 1.05D+00 RLast= 7.85D-02 DXMaxT set to 5.85D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.00369 0.01115 0.01520 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.04971 0.05035 0.05195 0.05378 0.05380 Eigenvalues --- 0.05582 0.05586 0.05611 0.05650 0.09783 Eigenvalues --- 0.10273 0.14864 0.15055 0.15221 0.15985 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 0.16000 0.16154 0.16860 0.21925 Eigenvalues --- 0.22256 0.24317 0.24993 0.25096 0.27049 Eigenvalues --- 0.27870 0.28519 0.28519 0.28980 0.32434 Eigenvalues --- 0.34388 0.34737 0.34793 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 --- 0.35003 0.36623 0.38688 0.41008 0.41417 Eigenvalues --- 0.41786 0.47092 0.48312 RFO step: Lambda=-5.49099276D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.02308. Iteration 1 RMS(Cart)= 0.00527119 RMS(Int)= 0.00000919 Iteration 2 RMS(Cart)= 0.00001611 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 ClnCor: largest displacement from symmetrization is 2.05D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68086 -0.00054 0.00017 -0.00238 -0.00221 2.67865 R2 2.06355 -0.00015 0.00003 -0.00045 -0.00042 2.06313 R3 2.07377 0.00031 0.00004 0.00099 0.00103 2.07479 R4 2.07377 0.00031 0.00004 0.00099 0.00103 2.07479 R5 2.59350 0.00111 0.00011 0.00228 0.00239 2.59589 R6 2.68260 0.00060 0.00026 0.00131 0.00156 2.68416 R7 2.64210 0.00086 0.00003 0.00165 0.00168 2.64378 R8 2.64683 -0.00076 0.00019 -0.00197 -0.00178 2.64505 R9 2.92501 -0.00191 -0.00007 -0.00633 -0.00641 2.91860 R10 2.63931 0.00115 0.00029 0.00259 0.00288 2.64219 R11 2.04662 0.00032 0.00003 0.00074 0.00077 2.04739 R12 2.62369 -0.00006 0.00030 -0.00049 -0.00019 2.62350 R13 2.05313 -0.00007 0.00002 -0.00026 -0.00024 2.05289 R14 2.63710 0.00041 0.00023 0.00062 0.00086 2.63795 R15 2.05366 0.00006 0.00003 0.00012 0.00015 2.05381 R16 2.04681 0.00024 0.00019 0.00075 0.00094 2.04775 R17 2.91626 -0.00016 -0.00001 -0.00045 -0.00046 2.91579 R18 2.92652 0.00008 -0.00012 0.00038 0.00027 2.92679 R19 2.92652 0.00008 -0.00012 0.00038 0.00027 2.92679 R20 2.07133 -0.00004 -0.00003 -0.00008 -0.00011 2.07122 R21 2.07133 -0.00004 -0.00003 -0.00008 -0.00011 2.07122 R22 2.07104 -0.00008 0.00000 -0.00018 -0.00018 2.07086 R23 2.06177 0.00008 0.00001 0.00024 0.00025 2.06202 R24 2.07412 -0.00020 -0.00002 -0.00052 -0.00055 2.07357 R25 2.07224 -0.00003 -0.00003 -0.00004 -0.00007 2.07217 R26 2.06177 0.00008 0.00001 0.00024 0.00025 2.06202 R27 2.07224 -0.00003 -0.00003 -0.00004 -0.00007 2.07217 R28 2.07412 -0.00020 -0.00002 -0.00052 -0.00055 2.07357 A1 1.84539 0.00001 0.00069 -0.00061 0.00008 1.84547 A2 1.94735 0.00029 -0.00011 0.00198 0.00187 1.94922 A3 1.94735 0.00029 -0.00011 0.00198 0.00187 1.94922 A4 1.90747 -0.00013 -0.00006 -0.00069 -0.00075 1.90672 A5 1.90747 -0.00013 -0.00006 -0.00069 -0.00075 1.90672 A6 1.90744 -0.00033 -0.00031 -0.00201 -0.00232 1.90512 A7 2.07933 -0.00036 -0.00043 -0.00295 -0.00338 2.07595 A8 2.03823 0.00093 0.00055 0.00394 0.00449 2.04272 A9 2.12635 0.00003 -0.00053 -0.00055 -0.00108 2.12527 A10 2.11861 -0.00096 -0.00002 -0.00339 -0.00341 2.11520 A11 2.02619 0.00081 0.00010 0.00253 0.00263 2.02882 A12 2.13693 -0.00037 -0.00028 -0.00141 -0.00169 2.13524 A13 2.12007 -0.00044 0.00017 -0.00111 -0.00094 2.11913 A14 2.14816 -0.00015 -0.00011 -0.00048 -0.00058 2.14757 A15 2.07888 -0.00016 0.00013 -0.00107 -0.00094 2.07794 A16 2.05614 0.00031 -0.00002 0.00154 0.00153 2.05767 A17 2.08423 -0.00007 -0.00001 -0.00026 -0.00027 2.08396 A18 2.09263 -0.00004 -0.00003 -0.00029 -0.00032 2.09231 A19 2.10632 0.00010 0.00004 0.00055 0.00059 2.10691 A20 2.08809 -0.00008 0.00001 -0.00047 -0.00046 2.08763 A21 2.10760 0.00019 0.00006 0.00125 0.00131 2.10891 A22 2.08749 -0.00011 -0.00007 -0.00078 -0.00085 2.08664 A23 2.10110 0.00046 0.00002 0.00208 0.00209 2.10319 A24 2.10185 -0.00046 -0.00024 -0.00265 -0.00288 2.09896 A25 2.08024 0.00000 0.00022 0.00057 0.00079 2.08103 A26 1.95619 -0.00062 0.00038 -0.00578 -0.00540 1.95079 A27 1.92297 0.00017 -0.00002 0.00072 0.00070 1.92367 A28 1.92297 0.00017 -0.00002 0.00072 0.00070 1.92367 A29 1.86978 0.00027 -0.00007 0.00192 0.00185 1.87163 A30 1.86978 0.00027 -0.00007 0.00192 0.00185 1.87163 A31 1.92075 -0.00025 -0.00021 0.00060 0.00039 1.92114 A32 1.95890 -0.00011 0.00000 -0.00072 -0.00072 1.95819 A33 1.95890 -0.00011 0.00000 -0.00072 -0.00072 1.95819 A34 1.90316 0.00009 0.00000 0.00108 0.00108 1.90424 A35 1.89164 0.00002 0.00007 -0.00087 -0.00081 1.89083 A36 1.87372 0.00007 -0.00004 0.00067 0.00064 1.87436 A37 1.87372 0.00007 -0.00004 0.00067 0.00064 1.87436 A38 1.95037 -0.00004 -0.00003 -0.00024 -0.00026 1.95010 A39 1.91846 0.00003 0.00002 0.00031 0.00033 1.91879 A40 1.92971 0.00010 -0.00005 0.00088 0.00083 1.93054 A41 1.89057 -0.00002 0.00002 -0.00048 -0.00046 1.89011 A42 1.89107 -0.00004 0.00002 -0.00048 -0.00046 1.89061 A43 1.88185 -0.00003 0.00002 -0.00002 0.00000 1.88185 A44 1.95037 -0.00004 -0.00003 -0.00024 -0.00026 1.95010 A45 1.92971 0.00010 -0.00005 0.00088 0.00083 1.93054 A46 1.91846 0.00003 0.00002 0.00031 0.00033 1.91879 A47 1.89107 -0.00004 0.00002 -0.00048 -0.00046 1.89061 A48 1.89057 -0.00002 0.00002 -0.00048 -0.00046 1.89011 A49 1.88185 -0.00003 0.00002 -0.00002 0.00000 1.88185 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06962 0.00000 0.00028 -0.00013 0.00015 -1.06947 D3 1.06962 0.00000 -0.00028 0.00013 -0.00015 1.06947 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.06130 0.00005 0.00014 -0.00085 -0.00070 -1.06200 D20 1.06130 -0.00005 -0.00014 0.00085 0.00070 1.06200 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 2.08030 0.00005 0.00014 -0.00085 -0.00070 2.07959 D23 -2.08030 -0.00005 -0.00014 0.00085 0.00070 -2.07959 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.06779 0.00007 -0.00004 0.00111 0.00106 -1.06673 D37 1.06779 -0.00007 0.00004 -0.00111 -0.00106 1.06673 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.10409 0.00006 -0.00020 0.00244 0.00224 3.10633 D40 -1.04351 -0.00008 -0.00011 0.00023 0.00012 -1.04339 D41 1.03029 -0.00001 -0.00016 0.00134 0.00118 1.03147 D42 1.04351 0.00008 0.00011 -0.00023 -0.00012 1.04339 D43 -3.10409 -0.00006 0.00020 -0.00244 -0.00224 -3.10633 D44 -1.03029 0.00001 0.00016 -0.00134 -0.00118 -1.03147 D45 1.05442 0.00022 -0.00014 0.00422 0.00408 1.05851 D46 -3.12912 0.00019 -0.00012 0.00367 0.00355 -3.12557 D47 -1.05351 0.00024 -0.00011 0.00438 0.00427 -1.04924 D48 -3.09656 -0.00027 0.00027 -0.00121 -0.00094 -3.09750 D49 -0.99692 -0.00030 0.00028 -0.00176 -0.00148 -0.99839 D50 1.07869 -0.00025 0.00029 -0.00104 -0.00075 1.07794 D51 -1.06949 0.00007 0.00004 0.00245 0.00249 -1.06699 D52 1.03016 0.00004 0.00005 0.00190 0.00196 1.03212 D53 3.10577 0.00009 0.00006 0.00262 0.00268 3.10845 D54 -1.05442 -0.00022 0.00014 -0.00422 -0.00408 -1.05851 D55 1.05351 -0.00024 0.00011 -0.00438 -0.00427 1.04924 D56 3.12912 -0.00019 0.00012 -0.00367 -0.00355 3.12557 D57 3.09656 0.00027 -0.00027 0.00121 0.00094 3.09750 D58 -1.07869 0.00025 -0.00029 0.00104 0.00075 -1.07794 D59 0.99692 0.00030 -0.00028 0.00176 0.00148 0.99839 D60 1.06949 -0.00007 -0.00004 -0.00245 -0.00249 1.06699 D61 -3.10577 -0.00009 -0.00006 -0.00262 -0.00268 -3.10845 D62 -1.03016 -0.00004 -0.00005 -0.00190 -0.00196 -1.03212 Item Value Threshold Converged? Maximum Force 0.001910 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.019712 0.001800 NO RMS Displacement 0.005270 0.001200 NO Predicted change in Energy=-2.788650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108394 0.000000 0.127104 2 8 0 0.119193 0.000000 1.544542 3 6 0 1.326338 0.000000 2.200146 4 6 0 1.289970 0.000000 3.620078 5 6 0 2.529147 0.000000 4.270931 6 6 0 3.749137 0.000000 3.587889 7 6 0 3.752982 0.000000 2.199598 8 6 0 2.541278 0.000000 1.506460 9 1 0 2.551433 0.000000 0.422884 10 1 0 4.687755 0.000000 1.645163 11 1 0 4.681524 0.000000 4.145378 12 1 0 2.554626 0.000000 5.354064 13 6 0 -0.035648 0.000000 4.412595 14 6 0 0.208412 0.000000 5.936143 15 1 0 0.757886 -0.888608 6.267457 16 1 0 0.757886 0.888608 6.267457 17 1 0 -0.757316 0.000000 6.454088 18 6 0 -0.858348 1.269263 4.079599 19 1 0 -1.111642 1.319965 3.019441 20 1 0 -1.791305 1.272676 4.657194 21 1 0 -0.296916 2.173443 4.343533 22 6 0 -0.858348 -1.269263 4.079599 23 1 0 -1.111642 -1.319965 3.019441 24 1 0 -0.296916 -2.173443 4.343533 25 1 0 -1.791305 -1.272676 4.657194 26 1 0 -0.944666 0.000000 -0.161004 27 1 0 0.595614 0.894708 -0.282253 28 1 0 0.595614 -0.894708 -0.282253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417480 0.000000 3 C 2.404348 1.373687 0.000000 4 C 3.687410 2.382975 1.420398 0.000000 5 C 4.799098 3.638828 2.394765 1.399703 0.000000 6 C 5.023151 4.165544 2.792094 2.459377 1.398185 7 C 4.192642 3.692359 2.426644 2.843271 2.405866 8 C 2.796703 2.422385 1.399028 2.456248 2.764497 9 H 2.460879 2.678416 2.158592 3.437054 3.848111 10 H 4.824422 4.569670 3.406924 3.930043 3.399154 11 H 6.087696 5.251591 3.878299 3.431993 2.156035 12 H 5.771062 4.521481 3.384655 2.146173 1.083433 13 C 4.287912 2.872230 2.598065 1.544457 2.568704 14 C 5.809900 4.392507 3.899671 2.556154 2.856352 15 H 6.238221 4.848038 4.201879 2.842772 2.813025 16 H 6.238221 4.848038 4.201879 2.842772 2.813025 17 H 6.385936 4.987174 4.736838 3.496139 3.945506 18 C 4.262375 2.998855 3.149004 2.537215 3.622535 19 H 3.405350 2.330792 2.890900 2.805498 4.069875 20 H 5.074473 3.867597 4.168511 3.491356 4.520532 21 H 4.760925 3.568102 3.457299 2.786656 3.565916 22 C 4.262375 2.998855 3.149004 2.537215 3.622535 23 H 3.405350 2.330792 2.890900 2.805498 4.069875 24 H 4.760925 3.568102 3.457299 2.786656 3.565916 25 H 5.074473 3.867597 4.168511 3.491356 4.520532 26 H 1.091761 2.010146 3.276048 4.392059 5.631112 27 H 1.097934 2.089177 2.738022 4.063352 5.026981 28 H 1.097934 2.089177 2.738022 4.063352 5.026981 6 7 8 9 10 6 C 0.000000 7 C 1.388297 0.000000 8 C 2.406505 1.395946 0.000000 9 H 3.384044 2.144862 1.083624 0.000000 10 H 2.157589 1.086830 2.150953 2.461267 0.000000 11 H 1.086342 2.155981 3.397726 4.288852 2.500224 12 H 2.132189 3.374420 3.847627 4.931181 4.278573 13 C 3.873595 4.387604 3.884092 4.755080 5.474415 14 C 4.248651 5.150315 5.006431 5.990474 6.202986 15 H 4.113064 5.129103 5.161124 6.177821 6.131811 16 H 4.113064 5.129103 5.161124 6.177821 6.131811 17 H 5.340713 6.200280 5.946406 6.879189 7.264610 18 C 4.804345 5.139046 4.448543 5.158411 6.188439 19 H 5.068789 5.106762 4.168363 4.680015 6.104421 20 H 5.784429 6.196660 5.506188 6.197456 7.257428 21 H 4.654610 5.071684 4.563791 5.311162 6.070585 22 C 4.804345 5.139046 4.448543 5.158411 6.188439 23 H 5.068789 5.106762 4.168363 4.680015 6.104421 24 H 4.654610 5.071684 4.563791 5.311162 6.070585 25 H 5.784429 6.196660 5.506188 6.197456 7.257428 26 H 6.007161 5.257407 3.864226 3.544522 5.914931 27 H 5.071806 4.114494 2.790271 2.263394 4.610971 28 H 5.071806 4.114494 2.790271 2.263394 4.610971 11 12 13 14 15 11 H 0.000000 12 H 2.446347 0.000000 13 C 4.724734 2.756063 0.000000 14 C 4.818254 2.417341 1.542972 0.000000 15 H 4.548382 2.202768 2.204503 1.096045 0.000000 16 H 4.548382 2.202768 2.204503 1.096045 1.777215 17 H 5.908563 3.489844 2.165293 1.095854 1.766435 18 C 5.683796 3.857938 1.548790 2.489128 3.472080 19 H 6.047381 4.542499 2.200216 3.462947 4.350005 20 H 6.616583 4.581752 2.182169 2.693377 3.709780 21 H 5.435805 3.725093 2.190180 2.741463 3.766994 22 C 5.683796 3.857938 1.548790 2.489128 2.746604 23 H 6.047381 4.542499 2.200216 3.462947 3.772375 24 H 5.435805 3.725093 2.190180 2.741463 2.542615 25 H 6.616583 4.581752 2.182169 2.693377 3.039544 26 H 7.085121 6.531540 4.663060 6.205223 6.709204 27 H 6.090902 6.033764 4.820850 6.294353 6.790085 28 H 6.090902 6.033764 4.820850 6.294353 6.551723 16 17 18 19 20 16 H 0.000000 17 H 1.766435 0.000000 18 C 2.746604 2.694333 0.000000 19 H 3.772375 3.696573 1.091176 0.000000 20 H 3.039544 2.432625 1.097285 1.773813 0.000000 21 H 2.542615 3.064354 1.096544 1.773535 1.772841 22 C 3.472080 2.694333 2.538526 2.809305 2.768660 23 H 4.350005 3.696573 2.809305 2.639930 3.141013 24 H 3.766994 3.064354 3.498156 3.823729 3.769260 25 H 3.709780 2.432625 2.768660 3.141013 2.545352 26 H 6.709204 6.617744 4.427324 3.447524 5.054853 27 H 6.551723 6.928868 4.613031 3.741223 5.498944 28 H 6.790085 6.928868 5.081588 4.326741 5.898566 21 22 23 24 25 21 H 0.000000 22 C 3.498156 0.000000 23 H 3.823729 1.091176 0.000000 24 H 4.346887 1.096544 1.773535 0.000000 25 H 3.769260 1.097285 1.773813 1.772841 0.000000 26 H 5.043242 4.427324 3.447524 5.043242 5.054853 27 H 4.881565 5.081588 4.326741 5.622105 5.898566 28 H 5.622105 4.613031 3.741223 4.881565 5.498944 26 27 28 26 H 0.000000 27 H 1.785403 0.000000 28 H 1.785403 1.789416 0.000000 Stoichiometry C11H16O Framework group CS[SG(C9H6O),X(C2H10)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.881873 1.265659 0.000000 2 8 0 1.800301 0.349443 0.000000 3 6 0 0.516046 0.836993 0.000000 4 6 0 -0.536656 -0.116605 0.000000 5 6 0 -1.838199 0.398326 0.000000 6 6 0 -2.116033 1.768629 0.000000 7 6 0 -1.066107 2.676936 0.000000 8 6 0 0.249574 2.210409 0.000000 9 1 0 1.064388 2.924777 0.000000 10 1 0 -1.255427 3.747150 0.000000 11 1 0 -3.146722 2.111876 0.000000 12 1 0 -2.675915 -0.288739 0.000000 13 6 0 -0.272926 -1.638378 0.000000 14 6 0 -1.587061 -2.446964 0.000000 15 1 0 -2.196570 -2.246491 0.888608 16 1 0 -2.196570 -2.246491 -0.888608 17 1 0 -1.349891 -3.516846 0.000000 18 6 0 0.516046 -2.044881 -1.269263 19 1 0 1.484919 -1.545501 -1.319965 20 1 0 0.686624 -3.128822 -1.272676 21 1 0 -0.050182 -1.791399 -2.173443 22 6 0 0.516046 -2.044881 1.269263 23 1 0 1.484919 -1.545501 1.319965 24 1 0 -0.050182 -1.791399 2.173443 25 1 0 0.686624 -3.128822 1.272676 26 1 0 3.787049 0.655251 0.000000 27 1 0 2.874451 1.901977 -0.894708 28 1 0 2.874451 1.901977 0.894708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1799173 0.8914857 0.5750286 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 147 symmetry adapted basis functions of A' symmetry. There are 65 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 724.3538768153 Hartrees. NAtoms= 28 NActive= 28 NUniq= 22 SFac= 1.62D+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= 5.65D-04 NBF= 147 65 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 147 65 Initial guess from the checkpoint file: "/scratch/webmo-13362/379271/Gau-13409.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000572 Ang= -0.07 deg. Initial guess 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") 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) = -504.022930381 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000288238 0.000000000 0.000107885 2 8 0.000081782 0.000000000 0.000083260 3 6 0.000028882 0.000000000 -0.000175260 4 6 0.000201819 0.000000000 0.000181984 5 6 0.000091442 0.000000000 -0.000091687 6 6 0.000009931 0.000000000 -0.000238470 7 6 0.000016265 0.000000000 0.000205460 8 6 0.000120237 0.000000000 0.000093249 9 1 0.000106272 0.000000000 0.000153446 10 1 -0.000037387 0.000000000 -0.000025884 11 1 -0.000022448 0.000000000 0.000049497 12 1 0.000127919 0.000000000 -0.000232956 13 6 0.000229046 0.000000000 -0.000147290 14 6 -0.000378372 0.000000000 0.000235020 15 1 -0.000062114 0.000004692 -0.000036697 16 1 -0.000062114 -0.000004692 -0.000036697 17 1 0.000006455 0.000000000 0.000046976 18 6 -0.000096504 -0.000052678 0.000088199 19 1 0.000018407 -0.000031917 -0.000037158 20 1 0.000005230 -0.000012308 -0.000016518 21 1 0.000014022 -0.000032821 -0.000020601 22 6 -0.000096504 0.000052678 0.000088199 23 1 0.000018407 0.000031917 -0.000037158 24 1 0.000014022 0.000032821 -0.000020601 25 1 0.000005230 0.000012308 -0.000016518 26 1 -0.000012766 0.000000000 -0.000086350 27 1 -0.000019461 -0.000005162 -0.000056665 28 1 -0.000019461 0.000005162 -0.000056665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378372 RMS 0.000098393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000912571 RMS 0.000169698 Search for a local minimum. Step number 5 out of a maximum of 149 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 1 2 3 4 5 DE= -2.02D-05 DEPred=-2.79D-05 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 9.8455D-01 5.6906D-02 Trust test= 7.25D-01 RLast= 1.90D-02 DXMaxT set to 5.85D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.00369 0.01117 0.01519 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.04989 0.05069 0.05191 0.05378 0.05380 Eigenvalues --- 0.05569 0.05581 0.05604 0.06093 0.09764 Eigenvalues --- 0.10263 0.14098 0.15201 0.15445 0.15738 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 0.16119 0.16342 0.16966 0.20706 Eigenvalues --- 0.21915 0.22806 0.25137 0.26274 0.26628 Eigenvalues --- 0.28490 0.28519 0.28828 0.31999 0.33819 Eigenvalues --- 0.34372 0.34691 0.34774 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34943 Eigenvalues --- 0.36285 0.37716 0.39146 0.41237 0.41579 Eigenvalues --- 0.42630 0.46336 0.48197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.05567950D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77554 0.22446 Iteration 1 RMS(Cart)= 0.00463219 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 1.23D-10 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67865 0.00009 0.00050 -0.00072 -0.00022 2.67843 R2 2.06313 0.00004 0.00009 -0.00008 0.00002 2.06314 R3 2.07479 0.00001 -0.00023 0.00044 0.00021 2.07501 R4 2.07479 0.00001 -0.00023 0.00044 0.00021 2.07501 R5 2.59589 0.00024 -0.00054 0.00145 0.00091 2.59680 R6 2.68416 0.00001 -0.00035 0.00071 0.00036 2.68452 R7 2.64378 0.00008 -0.00038 0.00082 0.00044 2.64422 R8 2.64505 0.00007 0.00040 -0.00058 -0.00018 2.64488 R9 2.91860 0.00037 0.00144 -0.00158 -0.00015 2.91846 R10 2.64219 -0.00003 -0.00065 0.00112 0.00048 2.64266 R11 2.04739 -0.00023 -0.00017 -0.00021 -0.00038 2.04701 R12 2.62350 -0.00025 0.00004 -0.00054 -0.00050 2.62300 R13 2.05289 0.00001 0.00005 -0.00008 -0.00003 2.05286 R14 2.63795 -0.00007 -0.00019 0.00023 0.00004 2.63799 R15 2.05381 -0.00002 -0.00003 0.00002 -0.00001 2.05380 R16 2.04775 -0.00015 -0.00021 0.00006 -0.00015 2.04761 R17 2.91579 0.00013 0.00010 0.00017 0.00027 2.91607 R18 2.92679 -0.00008 -0.00006 -0.00012 -0.00018 2.92661 R19 2.92679 -0.00008 -0.00006 -0.00012 -0.00018 2.92661 R20 2.07122 -0.00004 0.00002 -0.00014 -0.00012 2.07111 R21 2.07122 -0.00004 0.00002 -0.00014 -0.00012 2.07111 R22 2.07086 0.00002 0.00004 -0.00003 0.00001 2.07087 R23 2.06202 0.00003 -0.00006 0.00017 0.00011 2.06214 R24 2.07357 -0.00001 0.00012 -0.00025 -0.00012 2.07344 R25 2.07217 -0.00002 0.00002 -0.00008 -0.00006 2.07210 R26 2.06202 0.00003 -0.00006 0.00017 0.00011 2.06214 R27 2.07217 -0.00002 0.00002 -0.00008 -0.00006 2.07210 R28 2.07357 -0.00001 0.00012 -0.00025 -0.00012 2.07344 A1 1.84547 0.00008 -0.00002 0.00052 0.00051 1.84598 A2 1.94922 0.00006 -0.00042 0.00104 0.00062 1.94984 A3 1.94922 0.00006 -0.00042 0.00104 0.00062 1.94984 A4 1.90672 -0.00008 0.00017 -0.00070 -0.00053 1.90619 A5 1.90672 -0.00008 0.00017 -0.00070 -0.00053 1.90619 A6 1.90512 -0.00005 0.00052 -0.00122 -0.00070 1.90442 A7 2.07595 0.00091 0.00076 0.00141 0.00217 2.07812 A8 2.04272 -0.00060 -0.00101 0.00000 -0.00101 2.04171 A9 2.12527 0.00064 0.00024 0.00146 0.00170 2.12697 A10 2.11520 -0.00004 0.00076 -0.00146 -0.00070 2.11450 A11 2.02882 -0.00009 -0.00059 0.00081 0.00022 2.02904 A12 2.13524 -0.00078 0.00038 -0.00318 -0.00280 2.13244 A13 2.11913 0.00088 0.00021 0.00237 0.00258 2.12171 A14 2.14757 0.00005 0.00013 -0.00005 0.00008 2.14766 A15 2.07794 0.00011 0.00021 0.00022 0.00043 2.07837 A16 2.05767 -0.00016 -0.00034 -0.00017 -0.00051 2.05716 A17 2.08396 0.00003 0.00006 -0.00008 -0.00002 2.08394 A18 2.09231 -0.00007 0.00007 -0.00041 -0.00034 2.09198 A19 2.10691 0.00004 -0.00013 0.00049 0.00036 2.10727 A20 2.08763 0.00000 0.00010 -0.00023 -0.00013 2.08750 A21 2.10891 0.00004 -0.00029 0.00079 0.00050 2.10941 A22 2.08664 -0.00005 0.00019 -0.00056 -0.00037 2.08628 A23 2.10319 0.00005 -0.00047 0.00101 0.00054 2.10373 A24 2.09896 0.00008 0.00065 -0.00075 -0.00011 2.09886 A25 2.08103 -0.00013 -0.00018 -0.00025 -0.00043 2.08060 A26 1.95079 0.00036 0.00121 0.00155 0.00276 1.95355 A27 1.92367 -0.00009 -0.00016 -0.00024 -0.00040 1.92327 A28 1.92367 -0.00009 -0.00016 -0.00024 -0.00040 1.92327 A29 1.87163 -0.00011 -0.00042 0.00014 -0.00028 1.87136 A30 1.87163 -0.00011 -0.00042 0.00014 -0.00028 1.87136 A31 1.92114 0.00003 -0.00009 -0.00136 -0.00145 1.91969 A32 1.95819 -0.00004 0.00016 -0.00045 -0.00029 1.95789 A33 1.95819 -0.00004 0.00016 -0.00045 -0.00029 1.95789 A34 1.90424 0.00007 -0.00024 0.00074 0.00050 1.90474 A35 1.89083 0.00006 0.00018 0.00004 0.00022 1.89105 A36 1.87436 -0.00002 -0.00014 0.00008 -0.00006 1.87430 A37 1.87436 -0.00002 -0.00014 0.00008 -0.00006 1.87430 A38 1.95010 -0.00006 0.00006 -0.00046 -0.00040 1.94970 A39 1.91879 0.00001 -0.00007 0.00026 0.00019 1.91898 A40 1.93054 -0.00002 -0.00019 0.00024 0.00005 1.93059 A41 1.89011 0.00002 0.00010 -0.00010 0.00000 1.89011 A42 1.89061 0.00003 0.00010 -0.00018 -0.00008 1.89054 A43 1.88185 0.00002 0.00000 0.00026 0.00026 1.88211 A44 1.95010 -0.00006 0.00006 -0.00046 -0.00040 1.94970 A45 1.93054 -0.00002 -0.00019 0.00024 0.00005 1.93059 A46 1.91879 0.00001 -0.00007 0.00026 0.00019 1.91898 A47 1.89061 0.00003 0.00010 -0.00018 -0.00008 1.89054 A48 1.89011 0.00002 0.00010 -0.00010 0.00000 1.89011 A49 1.88185 0.00002 0.00000 0.00026 0.00026 1.88211 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06947 -0.00001 -0.00003 0.00004 0.00000 -1.06947 D3 1.06947 0.00001 0.00003 -0.00004 0.00000 1.06947 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.06200 0.00004 0.00016 0.00101 0.00117 -1.06083 D20 1.06200 -0.00004 -0.00016 -0.00101 -0.00117 1.06083 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 2.07959 0.00004 0.00016 0.00101 0.00117 2.08077 D23 -2.07959 -0.00004 -0.00016 -0.00101 -0.00117 -2.08077 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.06673 -0.00001 -0.00024 0.00031 0.00007 -1.06666 D37 1.06673 0.00001 0.00024 -0.00031 -0.00007 1.06666 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.10633 -0.00004 -0.00050 -0.00042 -0.00092 3.10541 D40 -1.04339 -0.00003 -0.00003 -0.00103 -0.00106 -1.04445 D41 1.03147 -0.00004 -0.00026 -0.00072 -0.00099 1.03048 D42 1.04339 0.00003 0.00003 0.00103 0.00106 1.04445 D43 -3.10633 0.00004 0.00050 0.00042 0.00092 -3.10541 D44 -1.03147 0.00004 0.00026 0.00072 0.00099 -1.03048 D45 1.05851 -0.00016 -0.00092 -0.00015 -0.00106 1.05744 D46 -3.12557 -0.00016 -0.00080 -0.00040 -0.00120 -3.12677 D47 -1.04924 -0.00014 -0.00096 0.00023 -0.00073 -1.04996 D48 -3.09750 0.00016 0.00021 0.00169 0.00190 -3.09560 D49 -0.99839 0.00015 0.00033 0.00143 0.00177 -0.99663 D50 1.07794 0.00018 0.00017 0.00207 0.00224 1.08018 D51 -1.06699 -0.00001 -0.00056 0.00121 0.00065 -1.06634 D52 1.03212 -0.00001 -0.00044 0.00096 0.00052 1.03264 D53 3.10845 0.00001 -0.00060 0.00159 0.00099 3.10944 D54 -1.05851 0.00016 0.00092 0.00015 0.00106 -1.05744 D55 1.04924 0.00014 0.00096 -0.00023 0.00073 1.04996 D56 3.12557 0.00016 0.00080 0.00040 0.00120 3.12677 D57 3.09750 -0.00016 -0.00021 -0.00169 -0.00190 3.09560 D58 -1.07794 -0.00018 -0.00017 -0.00207 -0.00224 -1.08018 D59 0.99839 -0.00015 -0.00033 -0.00143 -0.00177 0.99663 D60 1.06699 0.00001 0.00056 -0.00121 -0.00065 1.06634 D61 -3.10845 -0.00001 0.00060 -0.00159 -0.00099 -3.10944 D62 -1.03212 0.00001 0.00044 -0.00096 -0.00052 -1.03264 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.015901 0.001800 NO RMS Displacement 0.004636 0.001200 NO Predicted change in Energy=-6.797714D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102341 0.000000 0.131518 2 8 0 0.119238 0.000000 1.548780 3 6 0 1.328202 0.000000 2.202036 4 6 0 1.293425 0.000000 3.622197 5 6 0 2.533108 0.000000 4.271884 6 6 0 3.752758 0.000000 3.587718 7 6 0 3.755438 0.000000 2.199689 8 6 0 2.543049 0.000000 1.507714 9 1 0 2.552624 0.000000 0.424210 10 1 0 4.689466 0.000000 1.644011 11 1 0 4.685399 0.000000 4.144749 12 1 0 2.560025 0.000000 5.354782 13 6 0 -0.033453 0.000000 4.412453 14 6 0 0.203863 0.000000 5.937212 15 1 0 0.751903 -0.888628 6.270632 16 1 0 0.751903 0.888628 6.270632 17 1 0 -0.763903 0.000000 6.451349 18 6 0 -0.855857 1.268540 4.076436 19 1 0 -1.106074 1.318071 3.015430 20 1 0 -1.790455 1.271925 4.651246 21 1 0 -0.295550 2.173190 4.341005 22 6 0 -0.855857 -1.268540 4.076436 23 1 0 -1.106074 -1.318071 3.015430 24 1 0 -0.295550 -2.173190 4.341005 25 1 0 -1.790455 -1.271925 4.651246 26 1 0 -0.951814 0.000000 -0.152590 27 1 0 0.587718 0.894578 -0.280606 28 1 0 0.587718 -0.894578 -0.280606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417362 0.000000 3 C 2.406196 1.374168 0.000000 4 C 3.688295 2.382809 1.420587 0.000000 5 C 4.801173 3.638965 2.395010 1.399609 0.000000 6 C 5.027013 4.166501 2.792595 2.459574 1.398438 7 C 4.197910 3.694000 2.427237 2.843420 2.405843 8 C 2.801959 2.424159 1.399263 2.456135 2.764188 9 H 2.467703 2.680676 2.158675 3.436962 3.847724 10 H 4.830047 4.571220 3.407270 3.930180 3.399352 11 H 6.091835 5.252512 3.878777 3.431989 2.156043 12 H 5.772581 4.521404 3.384848 2.146188 1.083232 13 C 4.283088 2.867741 2.596160 1.544380 2.570407 14 C 5.806582 4.389249 3.900728 2.558601 2.863338 15 H 6.237011 4.846216 4.204194 2.845542 2.820876 16 H 6.237011 4.846216 4.204194 2.845542 2.820876 17 H 6.378921 4.981478 4.736408 3.498099 3.952258 18 C 4.253201 2.991497 3.145264 2.536719 3.623876 19 H 3.393306 2.321587 2.885242 2.804117 4.069353 20 H 5.062451 3.858759 4.164426 3.490996 4.522710 21 H 4.754035 3.562489 3.454636 2.786446 3.567750 22 C 4.253201 2.991497 3.145264 2.536719 3.623876 23 H 3.393306 2.321587 2.885242 2.804117 4.069353 24 H 4.754035 3.562489 3.454636 2.786446 3.567750 25 H 5.062451 3.858759 4.164426 3.490996 4.522710 26 H 1.091769 2.010426 3.277611 4.392052 5.632109 27 H 1.098047 2.089592 2.740821 4.065731 5.030903 28 H 1.098047 2.089592 2.740821 4.065731 5.030903 6 7 8 9 10 6 C 0.000000 7 C 1.388031 0.000000 8 C 2.406203 1.395964 0.000000 9 H 3.383505 2.144549 1.083547 0.000000 10 H 2.157642 1.086824 2.150740 2.460490 0.000000 11 H 1.086326 2.155942 3.397590 4.288490 2.500741 12 H 2.131930 3.373962 3.847105 4.930577 4.278357 13 C 3.874994 4.387712 3.882766 4.753302 5.474507 14 C 4.256146 5.155848 5.009216 5.992485 6.209043 15 H 4.122234 5.136483 5.165583 6.181659 6.140006 16 H 4.122234 5.136483 5.165583 6.181659 6.140006 17 H 5.347953 6.204921 5.947727 6.879371 7.269781 18 C 4.804932 5.137647 4.445233 5.154192 6.186800 19 H 5.066860 5.102651 4.162526 4.673094 6.099704 20 H 5.785853 6.195551 5.502622 6.192573 7.256076 21 H 4.656070 5.071340 4.561572 5.308120 6.070166 22 C 4.804932 5.137647 4.445233 5.154192 6.186800 23 H 5.066860 5.102651 4.162526 4.673094 6.099704 24 H 4.656070 5.071340 4.561572 5.308120 6.070166 25 H 5.785853 6.195551 5.502622 6.192573 7.256076 26 H 6.010233 5.262265 3.869196 3.551589 5.920457 27 H 5.077566 4.121478 2.796726 2.271099 4.618307 28 H 5.077566 4.121478 2.796726 2.271099 4.618307 11 12 13 14 15 11 H 0.000000 12 H 2.445689 0.000000 13 C 4.726439 2.759367 0.000000 14 C 4.826706 2.427082 1.543117 0.000000 15 H 4.558665 2.213085 2.204375 1.095982 0.000000 16 H 4.558665 2.213085 2.204375 1.095982 1.777256 17 H 5.917372 3.500136 2.165791 1.095858 1.766348 18 C 5.685014 3.861555 1.548693 2.488913 3.471708 19 H 6.045977 4.544244 2.199887 3.462666 4.349475 20 H 6.618990 4.586876 2.182171 2.692361 3.708636 21 H 5.437934 3.728915 2.190104 2.742270 3.767671 22 C 5.685014 3.861555 1.548693 2.488913 2.746583 23 H 6.045977 4.544244 2.199887 3.462666 3.772643 24 H 5.437934 3.728915 2.190104 2.742270 2.543760 25 H 6.618990 4.586876 2.182171 2.692361 3.038571 26 H 7.088392 6.531780 4.656502 6.198490 6.704483 27 H 6.097133 6.037206 4.817772 6.293559 6.791576 28 H 6.097133 6.037206 4.817772 6.293559 6.553298 16 17 18 19 20 16 H 0.000000 17 H 1.766348 0.000000 18 C 2.746583 2.694041 0.000000 19 H 3.772643 3.695934 1.091236 0.000000 20 H 3.038571 2.431455 1.097220 1.773809 0.000000 21 H 2.543760 3.065234 1.096510 1.773507 1.772928 22 C 3.471708 2.694041 2.537079 2.806937 2.767280 23 H 4.349475 3.695934 2.806937 2.636142 3.138845 24 H 3.767671 3.065234 3.497063 3.821388 3.768263 25 H 3.708636 2.431455 2.767280 3.138845 2.543849 26 H 6.704483 6.606612 4.416227 3.434743 5.039638 27 H 6.553298 6.924331 4.605169 3.729898 5.488284 28 H 6.791576 6.924331 5.074131 4.316087 5.888345 21 22 23 24 25 21 H 0.000000 22 C 3.497063 0.000000 23 H 3.821388 1.091236 0.000000 24 H 4.346381 1.096510 1.773507 0.000000 25 H 3.768263 1.097220 1.773809 1.772928 0.000000 26 H 5.034465 4.416227 3.434743 5.034465 5.039638 27 H 4.875890 5.074131 4.316087 5.616997 5.888345 28 H 5.616997 4.605169 3.729898 4.875890 5.488284 26 27 28 26 H 0.000000 27 H 1.785166 0.000000 28 H 1.785166 1.789156 0.000000 Stoichiometry C11H16O Framework group CS[SG(C9H6O),X(C2H10)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884934 1.254584 0.000000 2 8 0 1.798436 0.344398 0.000000 3 6 0 0.515358 0.836383 0.000000 4 6 0 -0.539687 -0.114904 0.000000 5 6 0 -1.840062 0.402717 0.000000 6 6 0 -2.115192 1.773823 0.000000 7 6 0 -1.063627 2.679827 0.000000 8 6 0 0.251063 2.210459 0.000000 9 1 0 1.067048 2.923370 0.000000 10 1 0 -1.250247 3.750509 0.000000 11 1 0 -3.145290 2.118787 0.000000 12 1 0 -2.679352 -0.282108 0.000000 13 6 0 -0.275230 -1.636473 0.000000 14 6 0 -1.586852 -2.449403 0.000000 15 1 0 -2.196787 -2.250664 0.888628 16 1 0 -2.196787 -2.250664 -0.888628 17 1 0 -1.346738 -3.518632 0.000000 18 6 0 0.515358 -2.041722 -1.268540 19 1 0 1.483462 -1.540607 -1.318071 20 1 0 0.687830 -3.125297 -1.271925 21 1 0 -0.050318 -1.788835 -2.173190 22 6 0 0.515358 -2.041722 1.268540 23 1 0 1.483462 -1.540607 1.318071 24 1 0 -0.050318 -1.788835 2.173190 25 1 0 0.687830 -3.125297 1.271925 26 1 0 3.787061 0.639664 0.000000 27 1 0 2.881568 1.891315 -0.894578 28 1 0 2.881568 1.891315 0.894578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1792158 0.8922635 0.5751059 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 147 symmetry adapted basis functions of A' symmetry. There are 65 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 724.3898260450 Hartrees. NAtoms= 28 NActive= 28 NUniq= 22 SFac= 1.62D+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= 5.65D-04 NBF= 147 65 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 147 65 Initial guess from the checkpoint file: "/scratch/webmo-13362/379271/Gau-13409.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000632 Ang= 0.07 deg. Initial guess 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") 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) = -504.022932541 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000085623 0.000000000 -0.000086828 2 8 0.000491313 0.000000000 0.000048424 3 6 0.000166328 0.000000000 -0.000245761 4 6 -0.000012964 0.000000000 -0.000024051 5 6 0.000074168 0.000000000 -0.000133432 6 6 -0.000155291 0.000000000 0.000038227 7 6 -0.000062488 0.000000000 0.000048913 8 6 -0.000338500 0.000000000 -0.000040418 9 1 0.000010884 0.000000000 -0.000000352 10 1 -0.000023384 0.000000000 0.000002432 11 1 -0.000007448 0.000000000 0.000039109 12 1 -0.000027073 0.000000000 0.000053284 13 6 -0.000123748 0.000000000 0.000008798 14 6 0.000018884 0.000000000 0.000000607 15 1 0.000031478 -0.000022222 -0.000011727 16 1 0.000031478 0.000022222 -0.000011727 17 1 0.000012835 0.000000000 -0.000024676 18 6 -0.000076378 0.000120565 -0.000009871 19 1 0.000003603 0.000013324 0.000090895 20 1 -0.000005835 -0.000012459 0.000030444 21 1 0.000006451 0.000009523 0.000017054 22 6 -0.000076378 -0.000120565 -0.000009871 23 1 0.000003603 -0.000013324 0.000090895 24 1 0.000006451 -0.000009523 0.000017054 25 1 -0.000005835 0.000012459 0.000030444 26 1 -0.000031674 0.000000000 -0.000007081 27 1 0.000001947 -0.000015083 0.000044605 28 1 0.000001947 0.000015083 0.000044605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491313 RMS 0.000085274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000775716 RMS 0.000124577 Search for a local minimum. Step number 6 out of a maximum of 149 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 1 2 3 4 5 6 DE= -2.16D-06 DEPred=-6.80D-06 R= 3.18D-01 Trust test= 3.18D-01 RLast= 9.23D-03 DXMaxT set to 5.85D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.00369 0.01117 0.01518 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.05002 0.05045 0.05270 0.05381 0.05387 Eigenvalues --- 0.05579 0.05602 0.05625 0.06408 0.09706 Eigenvalues --- 0.10257 0.13751 0.15204 0.15458 0.15725 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16052 0.16134 0.16339 0.16878 0.21434 Eigenvalues --- 0.21973 0.24244 0.25347 0.26555 0.28464 Eigenvalues --- 0.28519 0.28684 0.30309 0.32771 0.33884 Eigenvalues --- 0.34445 0.34699 0.34773 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34916 0.35072 Eigenvalues --- 0.36357 0.38325 0.39623 0.41562 0.41598 Eigenvalues --- 0.44300 0.46321 0.57550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.12082765D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54489 0.35966 0.09545 Iteration 1 RMS(Cart)= 0.00224859 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 4.09D-11 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67843 0.00000 0.00031 -0.00024 0.00008 2.67850 R2 2.06314 0.00003 0.00003 0.00005 0.00008 2.06322 R3 2.07501 -0.00003 -0.00020 0.00012 -0.00007 2.07493 R4 2.07501 -0.00003 -0.00020 0.00012 -0.00007 2.07493 R5 2.59680 -0.00049 -0.00064 -0.00022 -0.00086 2.59594 R6 2.68452 0.00025 -0.00031 0.00061 0.00030 2.68482 R7 2.64422 -0.00033 -0.00036 -0.00009 -0.00045 2.64377 R8 2.64488 -0.00009 0.00025 -0.00031 -0.00006 2.64482 R9 2.91846 0.00025 0.00068 0.00009 0.00077 2.91922 R10 2.64266 -0.00021 -0.00049 0.00011 -0.00038 2.64228 R11 2.04701 0.00005 0.00010 -0.00009 0.00001 2.04702 R12 2.62300 -0.00005 0.00025 -0.00037 -0.00012 2.62288 R13 2.05286 0.00001 0.00004 -0.00001 0.00003 2.05289 R14 2.63799 -0.00007 -0.00010 -0.00003 -0.00013 2.63786 R15 2.05380 -0.00002 -0.00001 -0.00003 -0.00004 2.05376 R16 2.04761 0.00000 -0.00002 -0.00005 -0.00007 2.04753 R17 2.91607 -0.00003 -0.00008 0.00007 -0.00001 2.91606 R18 2.92661 0.00012 0.00006 0.00012 0.00018 2.92679 R19 2.92661 0.00012 0.00006 0.00012 0.00018 2.92679 R20 2.07111 0.00003 0.00006 -0.00002 0.00004 2.07115 R21 2.07111 0.00003 0.00006 -0.00002 0.00004 2.07115 R22 2.07087 -0.00002 0.00001 -0.00004 -0.00003 2.07084 R23 2.06214 -0.00009 -0.00008 -0.00006 -0.00014 2.06200 R24 2.07344 0.00002 0.00011 -0.00006 0.00005 2.07349 R25 2.07210 0.00002 0.00004 -0.00001 0.00002 2.07213 R26 2.06214 -0.00009 -0.00008 -0.00006 -0.00014 2.06200 R27 2.07210 0.00002 0.00004 -0.00001 0.00002 2.07213 R28 2.07344 0.00002 0.00011 -0.00006 0.00005 2.07349 A1 1.84598 0.00002 -0.00024 0.00040 0.00017 1.84614 A2 1.94984 -0.00005 -0.00046 0.00026 -0.00020 1.94964 A3 1.94984 -0.00005 -0.00046 0.00026 -0.00020 1.94964 A4 1.90619 0.00002 0.00031 -0.00024 0.00008 1.90626 A5 1.90619 0.00002 0.00031 -0.00024 0.00008 1.90626 A6 1.90442 0.00003 0.00054 -0.00045 0.00009 1.90451 A7 2.07812 -0.00020 -0.00067 0.00076 0.00009 2.07821 A8 2.04171 0.00032 0.00003 0.00027 0.00030 2.04201 A9 2.12697 -0.00044 -0.00067 0.00002 -0.00065 2.12632 A10 2.11450 0.00012 0.00064 -0.00029 0.00035 2.11485 A11 2.02904 -0.00019 -0.00035 -0.00013 -0.00048 2.02855 A12 2.13244 0.00078 0.00144 0.00003 0.00147 2.13390 A13 2.12171 -0.00059 -0.00108 0.00010 -0.00098 2.12073 A14 2.14766 0.00009 0.00002 0.00023 0.00025 2.14790 A15 2.07837 -0.00007 -0.00010 -0.00001 -0.00011 2.07826 A16 2.05716 -0.00002 0.00009 -0.00022 -0.00014 2.05702 A17 2.08394 0.00001 0.00003 -0.00003 0.00000 2.08395 A18 2.09198 -0.00004 0.00018 -0.00033 -0.00014 2.09183 A19 2.10727 0.00003 -0.00022 0.00035 0.00014 2.10740 A20 2.08750 0.00002 0.00010 -0.00007 0.00003 2.08753 A21 2.10941 0.00001 -0.00035 0.00037 0.00002 2.10943 A22 2.08628 -0.00002 0.00025 -0.00030 -0.00005 2.08622 A23 2.10373 -0.00005 -0.00044 0.00029 -0.00015 2.10358 A24 2.09886 0.00003 0.00032 -0.00009 0.00023 2.09909 A25 2.08060 0.00001 0.00012 -0.00020 -0.00008 2.08052 A26 1.95355 -0.00017 -0.00074 -0.00006 -0.00080 1.95275 A27 1.92327 0.00010 0.00012 0.00062 0.00073 1.92400 A28 1.92327 0.00010 0.00012 0.00062 0.00073 1.92400 A29 1.87136 -0.00002 -0.00005 -0.00054 -0.00059 1.87077 A30 1.87136 -0.00002 -0.00005 -0.00054 -0.00059 1.87077 A31 1.91969 0.00000 0.00062 -0.00017 0.00046 1.92015 A32 1.95789 -0.00002 0.00020 -0.00031 -0.00011 1.95779 A33 1.95789 -0.00002 0.00020 -0.00031 -0.00011 1.95779 A34 1.90474 0.00000 -0.00033 0.00037 0.00004 1.90478 A35 1.89105 0.00001 -0.00002 0.00002 0.00000 1.89105 A36 1.87430 0.00002 -0.00003 0.00013 0.00010 1.87440 A37 1.87430 0.00002 -0.00003 0.00013 0.00010 1.87440 A38 1.94970 0.00005 0.00021 -0.00003 0.00018 1.94988 A39 1.91898 -0.00004 -0.00012 -0.00006 -0.00018 1.91880 A40 1.93059 -0.00001 -0.00010 0.00001 -0.00009 1.93050 A41 1.89011 0.00000 0.00004 0.00001 0.00005 1.89016 A42 1.89054 -0.00001 0.00008 -0.00001 0.00007 1.89060 A43 1.88211 0.00001 -0.00012 0.00009 -0.00003 1.88208 A44 1.94970 0.00005 0.00021 -0.00003 0.00018 1.94988 A45 1.93059 -0.00001 -0.00010 0.00001 -0.00009 1.93050 A46 1.91898 -0.00004 -0.00012 -0.00006 -0.00018 1.91880 A47 1.89054 -0.00001 0.00008 -0.00001 0.00007 1.89060 A48 1.89011 0.00000 0.00004 0.00001 0.00005 1.89016 A49 1.88211 0.00001 -0.00012 0.00009 -0.00003 1.88208 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06947 0.00001 -0.00002 0.00010 0.00008 -1.06938 D3 1.06947 -0.00001 0.00002 -0.00010 -0.00008 1.06938 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.06083 -0.00007 -0.00047 -0.00030 -0.00077 -1.06160 D20 1.06083 0.00007 0.00047 0.00030 0.00077 1.06160 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 2.08077 -0.00007 -0.00047 -0.00030 -0.00077 2.08000 D23 -2.08077 0.00007 0.00047 0.00030 0.00077 -2.08000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.06666 0.00001 -0.00013 0.00021 0.00008 -1.06658 D37 1.06666 -0.00001 0.00013 -0.00021 -0.00008 1.06658 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.10541 0.00000 0.00020 -0.00016 0.00004 3.10546 D40 -1.04445 -0.00002 0.00047 -0.00059 -0.00012 -1.04457 D41 1.03048 -0.00001 0.00034 -0.00037 -0.00004 1.03044 D42 1.04445 0.00002 -0.00047 0.00059 0.00012 1.04457 D43 -3.10541 0.00000 -0.00020 0.00016 -0.00004 -3.10546 D44 -1.03048 0.00001 -0.00034 0.00037 0.00004 -1.03044 D45 1.05744 0.00012 0.00009 0.00117 0.00126 1.05871 D46 -3.12677 0.00013 0.00021 0.00112 0.00133 -3.12544 D47 -1.04996 0.00010 -0.00008 0.00119 0.00112 -1.04885 D48 -3.09560 -0.00004 -0.00078 0.00113 0.00035 -3.09525 D49 -0.99663 -0.00003 -0.00066 0.00108 0.00041 -0.99621 D50 1.08018 -0.00006 -0.00095 0.00115 0.00021 1.08039 D51 -1.06634 -0.00007 -0.00054 0.00010 -0.00043 -1.06677 D52 1.03264 -0.00006 -0.00042 0.00005 -0.00037 1.03227 D53 3.10944 -0.00009 -0.00071 0.00013 -0.00058 3.10886 D54 -1.05744 -0.00012 -0.00009 -0.00117 -0.00126 -1.05871 D55 1.04996 -0.00010 0.00008 -0.00119 -0.00112 1.04885 D56 3.12677 -0.00013 -0.00021 -0.00112 -0.00133 3.12544 D57 3.09560 0.00004 0.00078 -0.00113 -0.00035 3.09525 D58 -1.08018 0.00006 0.00095 -0.00115 -0.00021 -1.08039 D59 0.99663 0.00003 0.00066 -0.00108 -0.00041 0.99621 D60 1.06634 0.00007 0.00054 -0.00010 0.00043 1.06677 D61 -3.10944 0.00009 0.00071 -0.00013 0.00058 -3.10886 D62 -1.03264 0.00006 0.00042 -0.00005 0.00037 -1.03227 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.007599 0.001800 NO RMS Displacement 0.002248 0.001200 NO Predicted change in Energy=-2.434045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104891 0.000000 0.129000 2 8 0 0.120377 0.000000 1.546318 3 6 0 1.328226 0.000000 2.200672 4 6 0 1.292323 0.000000 3.620962 5 6 0 2.531778 0.000000 4.271018 6 6 0 3.751632 0.000000 3.587629 7 6 0 3.755091 0.000000 2.199665 8 6 0 2.543172 0.000000 1.507004 9 1 0 2.553475 0.000000 0.423544 10 1 0 4.689402 0.000000 1.644504 11 1 0 4.683898 0.000000 4.145318 12 1 0 2.558240 0.000000 5.353931 13 6 0 -0.034369 0.000000 4.412321 14 6 0 0.205195 0.000000 5.936724 15 1 0 0.753814 -0.888647 6.269217 16 1 0 0.753814 0.888647 6.269217 17 1 0 -0.761776 0.000000 6.452321 18 6 0 -0.857367 1.268822 4.078383 19 1 0 -1.109846 1.318884 3.018014 20 1 0 -1.790717 1.271997 4.655267 21 1 0 -0.296386 2.173275 4.342250 22 6 0 -0.857367 -1.268822 4.078383 23 1 0 -1.109846 -1.318884 3.018014 24 1 0 -0.296386 -2.173275 4.342250 25 1 0 -1.790717 -1.271997 4.655267 26 1 0 -0.948972 0.000000 -0.156345 27 1 0 0.590778 0.894575 -0.282425 28 1 0 0.590778 -0.894575 -0.282425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417402 0.000000 3 C 2.405904 1.373711 0.000000 4 C 3.688333 2.382773 1.420744 0.000000 5 C 4.800635 3.638523 2.394759 1.399579 0.000000 6 C 5.026016 4.165689 2.792229 2.459535 1.398236 7 C 4.196620 3.692968 2.426865 2.843469 2.405618 8 C 2.800733 2.423114 1.399024 2.456307 2.764038 9 H 2.466236 2.679662 2.158568 3.437148 3.847535 10 H 4.828508 4.570080 3.406878 3.930207 3.399105 11 H 6.090822 5.251717 3.878425 3.431870 2.155788 12 H 5.772246 4.521183 3.384667 2.146095 1.083236 13 C 4.285584 2.870178 2.597702 1.544785 2.570035 14 C 5.808590 4.391225 3.901190 2.558241 2.861392 15 H 6.238034 4.847341 4.203892 2.844809 2.818448 16 H 6.238034 4.847341 4.203892 2.844809 2.818448 17 H 6.382437 4.984682 4.737576 3.497987 3.950390 18 C 4.258342 2.996206 3.148417 2.537777 3.623993 19 H 3.400212 2.327830 2.889931 2.805961 4.070737 20 H 5.069359 3.864689 4.167832 3.491833 4.522122 21 H 4.757692 3.565678 3.456711 2.787002 3.567452 22 C 4.258342 2.996206 3.148417 2.537777 3.623993 23 H 3.400212 2.327830 2.889931 2.805961 4.070737 24 H 4.757692 3.565678 3.456711 2.787002 3.567452 25 H 5.069359 3.864689 4.167832 3.491833 4.522122 26 H 1.091810 2.010614 3.277371 4.392204 5.631800 27 H 1.098008 2.089459 2.740413 4.065570 5.030068 28 H 1.098008 2.089459 2.740413 4.065570 5.030068 6 7 8 9 10 6 C 0.000000 7 C 1.387968 0.000000 8 C 2.406112 1.395897 0.000000 9 H 3.383343 2.144408 1.083508 0.000000 10 H 2.157578 1.086802 2.150630 2.460269 0.000000 11 H 1.086341 2.155979 3.397559 4.288391 2.500819 12 H 2.131668 3.373699 3.846957 4.930389 4.278048 13 C 3.874780 4.388150 3.883888 4.754711 5.474926 14 C 4.253876 5.154354 5.008848 5.992459 6.207355 15 H 4.119166 5.134064 5.164318 6.180645 6.137305 16 H 4.119166 5.134064 5.164318 6.180645 6.137305 17 H 5.345775 6.203803 5.948012 6.880191 7.268455 18 C 4.805582 5.139481 4.448097 5.157674 6.188725 19 H 5.069308 5.106541 4.167391 4.678744 6.103872 20 H 5.785798 6.197092 5.505646 6.196568 7.257727 21 H 4.656075 5.072304 4.563424 5.310470 6.071165 22 C 4.805582 5.139481 4.448097 5.157674 6.188725 23 H 5.069308 5.106541 4.167391 4.678744 6.103872 24 H 4.656075 5.072304 4.563424 5.310470 6.071165 25 H 5.785798 6.197092 5.505646 6.196568 7.257727 26 H 6.009411 5.261084 3.868049 3.550128 5.918980 27 H 5.076276 4.119941 2.795382 2.269545 4.616496 28 H 5.076276 4.119941 2.795382 2.269545 4.616496 11 12 13 14 15 11 H 0.000000 12 H 2.445233 0.000000 13 C 4.725816 2.758306 0.000000 14 C 4.823683 2.424143 1.543112 0.000000 15 H 4.554800 2.209841 2.204312 1.096006 0.000000 16 H 4.554800 2.209841 2.204312 1.096006 1.777294 17 H 5.914189 3.496994 2.165807 1.095844 1.766418 18 C 5.685069 3.860480 1.548790 2.488449 3.471359 19 H 6.047953 4.544317 2.200045 3.462319 4.349338 20 H 6.618056 4.584707 2.182145 2.691426 3.707810 21 H 5.437384 3.727669 2.190134 2.741725 3.767160 22 C 5.685069 3.860480 1.548790 2.488449 2.745941 23 H 6.047953 4.544317 2.200045 3.462319 3.772089 24 H 5.437384 3.727669 2.190134 2.741725 2.542910 25 H 6.618056 4.584707 2.182145 2.691426 3.037504 26 H 7.087562 6.531744 4.659314 6.201418 6.706491 27 H 6.095802 6.036528 4.819928 6.294978 6.791942 28 H 6.095802 6.036528 4.819928 6.294978 6.553673 16 17 18 19 20 16 H 0.000000 17 H 1.766418 0.000000 18 C 2.745941 2.693441 0.000000 19 H 3.772089 3.695277 1.091162 0.000000 20 H 3.037504 2.430247 1.097245 1.773804 0.000000 21 H 2.542910 3.064655 1.096522 1.773500 1.772937 22 C 3.471359 2.693441 2.537644 2.807909 2.767616 23 H 4.349338 3.695277 2.807909 2.637768 3.139562 24 H 3.767160 3.064655 3.497479 3.822368 3.768409 25 H 3.707810 2.430247 2.767616 3.139562 2.543995 26 H 6.706491 6.611316 4.421677 3.441205 5.047586 27 H 6.553673 6.927226 4.610188 3.736985 5.494976 28 H 6.791942 6.927226 5.078785 4.322548 5.894604 21 22 23 24 25 21 H 0.000000 22 C 3.497479 0.000000 23 H 3.822368 1.091162 0.000000 24 H 4.346551 1.096522 1.773500 0.000000 25 H 3.768409 1.097245 1.773804 1.772937 0.000000 26 H 5.038487 4.421677 3.441205 5.038487 5.047586 27 H 4.879524 5.078785 4.322548 5.620177 5.894604 28 H 5.620177 4.610188 3.736985 4.879524 5.494976 26 27 28 26 H 0.000000 27 H 1.785215 0.000000 28 H 1.785215 1.789150 0.000000 Stoichiometry C11H16O Framework group CS[SG(C9H6O),X(C2H10)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884148 1.259515 0.000000 2 8 0 1.799006 0.347651 0.000000 3 6 0 0.515563 0.837402 0.000000 4 6 0 -0.538346 -0.115378 0.000000 5 6 0 -1.839124 0.401147 0.000000 6 6 0 -2.115696 1.771757 0.000000 7 6 0 -1.065165 2.678861 0.000000 8 6 0 0.249986 2.210987 0.000000 9 1 0 1.065088 2.924850 0.000000 10 1 0 -1.252922 3.749322 0.000000 11 1 0 -3.146230 2.115467 0.000000 12 1 0 -2.677769 -0.284473 0.000000 13 6 0 -0.274047 -1.637386 0.000000 14 6 0 -1.586438 -2.449066 0.000000 15 1 0 -2.196151 -2.249606 0.888647 16 1 0 -2.196151 -2.249606 -0.888647 17 1 0 -1.347388 -3.518519 0.000000 18 6 0 0.515563 -2.044025 -1.268822 19 1 0 1.484395 -1.544532 -1.318884 20 1 0 0.686217 -3.127913 -1.271997 21 1 0 -0.050152 -1.790467 -2.173275 22 6 0 0.515563 -2.044025 1.268822 23 1 0 1.484395 -1.544532 1.318884 24 1 0 -0.050152 -1.790467 2.173275 25 1 0 0.686217 -3.127913 1.271997 26 1 0 3.787346 0.646096 0.000000 27 1 0 2.879585 1.896175 -0.894575 28 1 0 2.879585 1.896175 0.894575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1794612 0.8915155 0.5748831 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 147 symmetry adapted basis functions of A' symmetry. There are 65 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 724.3110388359 Hartrees. NAtoms= 28 NActive= 28 NUniq= 22 SFac= 1.62D+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= 5.65D-04 NBF= 147 65 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 147 65 Initial guess from the checkpoint file: "/scratch/webmo-13362/379271/Gau-13409.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000302 Ang= -0.03 deg. Initial guess 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") 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) = -504.022935001 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000037933 0.000000000 -0.000026312 2 8 0.000025742 0.000000000 0.000075414 3 6 0.000054112 0.000000000 -0.000049776 4 6 -0.000044461 0.000000000 -0.000020883 5 6 -0.000003870 0.000000000 -0.000015802 6 6 -0.000005233 0.000000000 0.000010721 7 6 0.000022117 0.000000000 0.000015886 8 6 -0.000106853 0.000000000 -0.000014782 9 1 0.000002806 0.000000000 -0.000005104 10 1 -0.000001348 0.000000000 -0.000001028 11 1 -0.000004239 0.000000000 0.000018104 12 1 0.000003216 0.000000000 0.000013266 13 6 -0.000040948 0.000000000 0.000006074 14 6 0.000032531 0.000000000 0.000054091 15 1 0.000003316 -0.000005225 0.000005582 16 1 0.000003316 0.000005225 0.000005582 17 1 0.000008536 0.000000000 -0.000018573 18 6 -0.000001729 0.000011156 -0.000029068 19 1 0.000002926 0.000004575 -0.000019752 20 1 0.000004464 -0.000011576 -0.000001624 21 1 0.000001148 -0.000002232 -0.000002371 22 6 -0.000001729 -0.000011156 -0.000029068 23 1 0.000002926 -0.000004575 -0.000019752 24 1 0.000001148 0.000002232 -0.000002371 25 1 0.000004464 0.000011576 -0.000001624 26 1 -0.000003338 0.000000000 0.000017262 27 1 0.000001523 -0.000002414 0.000017953 28 1 0.000001523 0.000002414 0.000017953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106853 RMS 0.000021821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095705 RMS 0.000021062 Search for a local minimum. Step number 7 out of a maximum of 149 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 1 2 3 4 5 6 7 DE= -2.46D-06 DEPred=-2.43D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-03 DXNew= 9.8455D-01 1.4294D-02 Trust test= 1.01D+00 RLast= 4.76D-03 DXMaxT set to 5.85D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00240 0.00369 Eigenvalues --- 0.00369 0.01117 0.01518 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.05053 0.05174 0.05375 0.05380 0.05519 Eigenvalues --- 0.05580 0.05602 0.05800 0.06377 0.09731 Eigenvalues --- 0.10257 0.13901 0.15202 0.15395 0.15731 Eigenvalues --- 0.15924 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16021 0.16136 0.16362 0.16973 0.21519 Eigenvalues --- 0.21955 0.24379 0.25157 0.27255 0.28328 Eigenvalues --- 0.28519 0.28734 0.30989 0.32639 0.34004 Eigenvalues --- 0.34565 0.34698 0.34740 0.34800 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34963 0.35160 Eigenvalues --- 0.36326 0.39184 0.40326 0.41430 0.41894 Eigenvalues --- 0.45229 0.48362 0.57459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.12562209D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.71276 0.14456 0.10669 0.03599 Iteration 1 RMS(Cart)= 0.00036657 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 4.74D-11 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67850 -0.00003 0.00009 -0.00014 -0.00005 2.67845 R2 2.06322 0.00000 -0.00001 0.00002 0.00001 2.06323 R3 2.07493 -0.00001 -0.00005 0.00002 -0.00003 2.07490 R4 2.07493 -0.00001 -0.00005 0.00002 -0.00003 2.07490 R5 2.59594 -0.00010 0.00003 -0.00032 -0.00028 2.59565 R6 2.68482 -0.00007 -0.00019 0.00008 -0.00011 2.68471 R7 2.64377 -0.00008 0.00001 -0.00018 -0.00017 2.64360 R8 2.64482 -0.00002 0.00011 -0.00013 -0.00002 2.64480 R9 2.91922 -0.00005 0.00003 -0.00010 -0.00007 2.91915 R10 2.64228 -0.00001 -0.00006 0.00001 -0.00005 2.64223 R11 2.04702 0.00001 0.00002 0.00001 0.00003 2.04705 R12 2.62288 0.00003 0.00011 -0.00005 0.00006 2.62294 R13 2.05289 0.00000 0.00000 0.00001 0.00001 2.05290 R14 2.63786 0.00004 0.00000 0.00007 0.00007 2.63794 R15 2.05376 0.00000 0.00001 -0.00001 0.00000 2.05376 R16 2.04753 0.00001 0.00001 0.00000 0.00001 2.04754 R17 2.91606 0.00006 -0.00002 0.00016 0.00014 2.91620 R18 2.92679 0.00001 -0.00004 0.00006 0.00002 2.92681 R19 2.92679 0.00001 -0.00004 0.00006 0.00002 2.92681 R20 2.07115 0.00001 0.00001 0.00001 0.00002 2.07117 R21 2.07115 0.00001 0.00001 0.00001 0.00002 2.07117 R22 2.07084 -0.00002 0.00001 -0.00005 -0.00004 2.07081 R23 2.06200 0.00002 0.00001 0.00001 0.00003 2.06202 R24 2.07349 0.00000 0.00002 -0.00003 0.00000 2.07349 R25 2.07213 0.00000 0.00001 -0.00001 0.00000 2.07213 R26 2.06200 0.00002 0.00001 0.00001 0.00003 2.06202 R27 2.07213 0.00000 0.00001 -0.00001 0.00000 2.07213 R28 2.07349 0.00000 0.00002 -0.00003 0.00000 2.07349 A1 1.84614 -0.00002 -0.00012 0.00006 -0.00007 1.84608 A2 1.94964 -0.00001 -0.00010 0.00001 -0.00009 1.94954 A3 1.94964 -0.00001 -0.00010 0.00001 -0.00009 1.94954 A4 1.90626 0.00002 0.00008 0.00000 0.00008 1.90634 A5 1.90626 0.00002 0.00008 0.00000 0.00008 1.90634 A6 1.90451 0.00002 0.00016 -0.00006 0.00009 1.90461 A7 2.07821 -0.00006 -0.00021 0.00007 -0.00014 2.07807 A8 2.04201 -0.00008 -0.00010 -0.00012 -0.00023 2.04178 A9 2.12632 0.00003 -0.00002 0.00008 0.00007 2.12639 A10 2.11485 0.00005 0.00012 0.00004 0.00016 2.11501 A11 2.02855 0.00001 0.00001 -0.00003 -0.00001 2.02854 A12 2.13390 -0.00006 0.00004 -0.00008 -0.00004 2.13386 A13 2.12073 0.00005 -0.00005 0.00011 0.00006 2.12078 A14 2.14790 -0.00002 -0.00006 0.00002 -0.00004 2.14786 A15 2.07826 0.00001 0.00000 0.00004 0.00004 2.07830 A16 2.05702 0.00000 0.00006 -0.00006 0.00000 2.05702 A17 2.08395 -0.00001 0.00001 -0.00001 0.00000 2.08395 A18 2.09183 -0.00001 0.00010 -0.00018 -0.00007 2.09176 A19 2.10740 0.00002 -0.00011 0.00019 0.00007 2.10748 A20 2.08753 0.00000 0.00003 0.00000 0.00003 2.08756 A21 2.10943 0.00001 -0.00012 0.00013 0.00000 2.10943 A22 2.08622 0.00000 0.00010 -0.00013 -0.00003 2.08619 A23 2.10358 -0.00003 -0.00011 -0.00002 -0.00013 2.10345 A24 2.09909 0.00002 0.00005 0.00003 0.00009 2.09917 A25 2.08052 0.00002 0.00006 -0.00001 0.00005 2.08056 A26 1.95275 -0.00001 0.00003 -0.00014 -0.00011 1.95264 A27 1.92400 -0.00001 -0.00018 0.00005 -0.00013 1.92387 A28 1.92400 -0.00001 -0.00018 0.00005 -0.00013 1.92387 A29 1.87077 0.00002 0.00014 0.00006 0.00021 1.87097 A30 1.87077 0.00002 0.00014 0.00006 0.00021 1.87097 A31 1.92015 -0.00001 0.00006 -0.00008 -0.00002 1.92013 A32 1.95779 0.00001 0.00010 -0.00006 0.00003 1.95782 A33 1.95779 0.00001 0.00010 -0.00006 0.00003 1.95782 A34 1.90478 -0.00002 -0.00012 0.00003 -0.00009 1.90469 A35 1.89105 0.00000 0.00000 -0.00001 -0.00001 1.89105 A36 1.87440 0.00000 -0.00004 0.00006 0.00001 1.87441 A37 1.87440 0.00000 -0.00004 0.00006 0.00001 1.87441 A38 1.94988 0.00000 0.00002 0.00001 0.00003 1.94991 A39 1.91880 -0.00002 0.00001 -0.00009 -0.00008 1.91872 A40 1.93050 0.00000 -0.00001 -0.00001 -0.00002 1.93048 A41 1.89016 0.00001 0.00000 0.00004 0.00005 1.89021 A42 1.89060 0.00000 0.00001 -0.00001 -0.00001 1.89060 A43 1.88208 0.00001 -0.00003 0.00006 0.00004 1.88211 A44 1.94988 0.00000 0.00002 0.00001 0.00003 1.94991 A45 1.93050 0.00000 -0.00001 -0.00001 -0.00002 1.93048 A46 1.91880 -0.00002 0.00001 -0.00009 -0.00008 1.91872 A47 1.89060 0.00000 0.00001 -0.00001 -0.00001 1.89060 A48 1.89016 0.00001 0.00000 0.00004 0.00005 1.89021 A49 1.88208 0.00001 -0.00003 0.00006 0.00004 1.88211 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06938 0.00000 -0.00003 0.00004 0.00001 -1.06937 D3 1.06938 0.00000 0.00003 -0.00004 -0.00001 1.06937 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.06160 0.00001 0.00008 0.00002 0.00010 -1.06150 D20 1.06160 -0.00001 -0.00008 -0.00002 -0.00010 1.06150 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 2.08000 0.00001 0.00008 0.00002 0.00010 2.08010 D23 -2.08000 -0.00001 -0.00008 -0.00002 -0.00010 -2.08010 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.06658 0.00000 -0.00007 0.00005 -0.00002 -1.06660 D37 1.06658 0.00000 0.00007 -0.00005 0.00002 1.06660 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.10546 0.00000 0.00004 0.00004 0.00008 3.10553 D40 -1.04457 0.00001 0.00018 -0.00006 0.00012 -1.04445 D41 1.03044 0.00000 0.00011 -0.00001 0.00010 1.03054 D42 1.04457 -0.00001 -0.00018 0.00006 -0.00012 1.04445 D43 -3.10546 0.00000 -0.00004 -0.00004 -0.00008 -3.10553 D44 -1.03044 0.00000 -0.00011 0.00001 -0.00010 -1.03054 D45 1.05871 -0.00001 -0.00036 -0.00026 -0.00062 1.05809 D46 -3.12544 -0.00001 -0.00034 -0.00026 -0.00060 -3.12604 D47 -1.04885 -0.00001 -0.00037 -0.00025 -0.00062 -1.04946 D48 -3.09525 -0.00001 -0.00034 -0.00037 -0.00071 -3.09595 D49 -0.99621 -0.00001 -0.00032 -0.00037 -0.00068 -0.99689 D50 1.08039 -0.00001 -0.00035 -0.00035 -0.00070 1.07968 D51 -1.06677 0.00002 -0.00006 -0.00030 -0.00036 -1.06713 D52 1.03227 0.00002 -0.00004 -0.00030 -0.00033 1.03193 D53 3.10886 0.00002 -0.00007 -0.00028 -0.00035 3.10851 D54 -1.05871 0.00001 0.00036 0.00026 0.00062 -1.05809 D55 1.04885 0.00001 0.00037 0.00025 0.00062 1.04946 D56 3.12544 0.00001 0.00034 0.00026 0.00060 3.12604 D57 3.09525 0.00001 0.00034 0.00037 0.00071 3.09595 D58 -1.08039 0.00001 0.00035 0.00035 0.00070 -1.07968 D59 0.99621 0.00001 0.00032 0.00037 0.00068 0.99689 D60 1.06677 -0.00002 0.00006 0.00030 0.00036 1.06713 D61 -3.10886 -0.00002 0.00007 0.00028 0.00035 -3.10851 D62 -1.03227 -0.00002 0.00004 0.00030 0.00033 -1.03193 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001551 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-1.183559D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4174 -DE/DX = 0.0 ! ! R2 R(1,26) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,27) 1.098 -DE/DX = 0.0 ! ! R4 R(1,28) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3737 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4207 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.399 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3996 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5448 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3982 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0832 -DE/DX = 0.0 ! ! R12 R(6,7) 1.388 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3959 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0835 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5431 -DE/DX = 0.0001 ! ! R18 R(13,18) 1.5488 -DE/DX = 0.0 ! ! R19 R(13,22) 1.5488 -DE/DX = 0.0 ! ! R20 R(14,15) 1.096 -DE/DX = 0.0 ! ! R21 R(14,16) 1.096 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0958 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0912 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0972 -DE/DX = 0.0 ! ! R25 R(18,21) 1.0965 -DE/DX = 0.0 ! ! R26 R(22,23) 1.0912 -DE/DX = 0.0 ! ! R27 R(22,24) 1.0965 -DE/DX = 0.0 ! ! R28 R(22,25) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,26) 105.7762 -DE/DX = 0.0 ! ! A2 A(2,1,27) 111.706 -DE/DX = 0.0 ! ! A3 A(2,1,28) 111.706 -DE/DX = 0.0 ! ! A4 A(26,1,27) 109.2208 -DE/DX = 0.0 ! ! A5 A(26,1,28) 109.2208 -DE/DX = 0.0 ! ! A6 A(27,1,28) 109.1205 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.0727 -DE/DX = -0.0001 ! ! A8 A(2,3,4) 116.9986 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 121.8293 -DE/DX = 0.0 ! ! A10 A(4,3,8) 121.1721 -DE/DX = 0.0001 ! ! A11 A(3,4,5) 116.2275 -DE/DX = 0.0 ! ! A12 A(3,4,13) 122.2637 -DE/DX = -0.0001 ! ! A13 A(5,4,13) 121.5087 -DE/DX = 0.0 ! ! A14 A(4,5,6) 123.0659 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.0754 -DE/DX = 0.0 ! ! A16 A(6,5,12) 117.8587 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.4013 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.8533 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.7454 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.6069 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.8613 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5318 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.5262 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.2689 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.2049 -DE/DX = 0.0 ! ! A26 A(4,13,14) 111.8845 -DE/DX = 0.0 ! ! A27 A(4,13,18) 110.2372 -DE/DX = 0.0 ! ! A28 A(4,13,22) 110.2372 -DE/DX = 0.0 ! ! A29 A(14,13,18) 107.1871 -DE/DX = 0.0 ! ! A30 A(14,13,22) 107.1871 -DE/DX = 0.0 ! ! A31 A(18,13,22) 110.0165 -DE/DX = 0.0 ! ! A32 A(13,14,15) 112.1728 -DE/DX = 0.0 ! ! A33 A(13,14,16) 112.1728 -DE/DX = 0.0 ! ! A34 A(13,14,17) 109.1358 -DE/DX = 0.0 ! ! A35 A(15,14,16) 108.3494 -DE/DX = 0.0 ! ! A36 A(15,14,17) 107.3951 -DE/DX = 0.0 ! ! A37 A(16,14,17) 107.3951 -DE/DX = 0.0 ! ! A38 A(13,18,19) 111.7198 -DE/DX = 0.0 ! ! A39 A(13,18,20) 109.939 -DE/DX = 0.0 ! ! A40 A(13,18,21) 110.6095 -DE/DX = 0.0 ! ! A41 A(19,18,20) 108.2983 -DE/DX = 0.0 ! ! A42 A(19,18,21) 108.3236 -DE/DX = 0.0 ! ! A43 A(20,18,21) 107.835 -DE/DX = 0.0 ! ! A44 A(13,22,23) 111.7198 -DE/DX = 0.0 ! ! A45 A(13,22,24) 110.6095 -DE/DX = 0.0 ! ! A46 A(13,22,25) 109.939 -DE/DX = 0.0 ! ! A47 A(23,22,24) 108.3236 -DE/DX = 0.0 ! ! A48 A(23,22,25) 108.2983 -DE/DX = 0.0 ! ! A49 A(24,22,25) 107.835 -DE/DX = 0.0 ! ! D1 D(26,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(27,1,2,3) -61.2711 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) 61.2711 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,13,14) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,13,18) -60.825 -DE/DX = 0.0 ! ! D20 D(3,4,13,22) 60.825 -DE/DX = 0.0 ! ! D21 D(5,4,13,14) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,13,18) 119.175 -DE/DX = 0.0 ! ! D23 D(5,4,13,22) -119.175 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D31 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D35 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D36 D(4,13,14,15) -61.1104 -DE/DX = 0.0 ! ! D37 D(4,13,14,16) 61.1104 -DE/DX = 0.0 ! ! D38 D(4,13,14,17) 180.0 -DE/DX = 0.0 ! ! D39 D(18,13,14,15) 177.9297 -DE/DX = 0.0 ! ! D40 D(18,13,14,16) -59.8494 -DE/DX = 0.0 ! ! D41 D(18,13,14,17) 59.0401 -DE/DX = 0.0 ! ! D42 D(22,13,14,15) 59.8494 -DE/DX = 0.0 ! ! D43 D(22,13,14,16) -177.9297 -DE/DX = 0.0 ! ! D44 D(22,13,14,17) -59.0401 -DE/DX = 0.0 ! ! D45 D(4,13,18,19) 60.6594 -DE/DX = 0.0 ! ! D46 D(4,13,18,20) -179.0747 -DE/DX = 0.0 ! ! D47 D(4,13,18,21) -60.0944 -DE/DX = 0.0 ! ! D48 D(14,13,18,19) -177.3446 -DE/DX = 0.0 ! ! D49 D(14,13,18,20) -57.0787 -DE/DX = 0.0 ! ! D50 D(14,13,18,21) 61.9015 -DE/DX = 0.0 ! ! D51 D(22,13,18,19) -61.1214 -DE/DX = 0.0 ! ! D52 D(22,13,18,20) 59.1445 -DE/DX = 0.0 ! ! D53 D(22,13,18,21) 178.1248 -DE/DX = 0.0 ! ! D54 D(4,13,22,23) -60.6594 -DE/DX = 0.0 ! ! D55 D(4,13,22,24) 60.0944 -DE/DX = 0.0 ! ! D56 D(4,13,22,25) 179.0747 -DE/DX = 0.0 ! ! D57 D(14,13,22,23) 177.3446 -DE/DX = 0.0 ! ! D58 D(14,13,22,24) -61.9015 -DE/DX = 0.0 ! ! D59 D(14,13,22,25) 57.0787 -DE/DX = 0.0 ! ! D60 D(18,13,22,23) 61.1214 -DE/DX = 0.0 ! ! D61 D(18,13,22,24) -178.1248 -DE/DX = 0.0 ! ! D62 D(18,13,22,25) -59.1445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104891 0.000000 0.129000 2 8 0 0.120377 0.000000 1.546318 3 6 0 1.328226 0.000000 2.200672 4 6 0 1.292323 0.000000 3.620962 5 6 0 2.531778 0.000000 4.271018 6 6 0 3.751632 0.000000 3.587629 7 6 0 3.755091 0.000000 2.199665 8 6 0 2.543172 0.000000 1.507004 9 1 0 2.553475 0.000000 0.423544 10 1 0 4.689402 0.000000 1.644504 11 1 0 4.683898 0.000000 4.145318 12 1 0 2.558240 0.000000 5.353931 13 6 0 -0.034369 0.000000 4.412321 14 6 0 0.205195 0.000000 5.936724 15 1 0 0.753814 -0.888647 6.269217 16 1 0 0.753814 0.888647 6.269217 17 1 0 -0.761776 0.000000 6.452321 18 6 0 -0.857367 1.268822 4.078383 19 1 0 -1.109846 1.318884 3.018014 20 1 0 -1.790717 1.271997 4.655267 21 1 0 -0.296386 2.173275 4.342250 22 6 0 -0.857367 -1.268822 4.078383 23 1 0 -1.109846 -1.318884 3.018014 24 1 0 -0.296386 -2.173275 4.342250 25 1 0 -1.790717 -1.271997 4.655267 26 1 0 -0.948972 0.000000 -0.156345 27 1 0 0.590778 0.894575 -0.282425 28 1 0 0.590778 -0.894575 -0.282425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417402 0.000000 3 C 2.405904 1.373711 0.000000 4 C 3.688333 2.382773 1.420744 0.000000 5 C 4.800635 3.638523 2.394759 1.399579 0.000000 6 C 5.026016 4.165689 2.792229 2.459535 1.398236 7 C 4.196620 3.692968 2.426865 2.843469 2.405618 8 C 2.800733 2.423114 1.399024 2.456307 2.764038 9 H 2.466236 2.679662 2.158568 3.437148 3.847535 10 H 4.828508 4.570080 3.406878 3.930207 3.399105 11 H 6.090822 5.251717 3.878425 3.431870 2.155788 12 H 5.772246 4.521183 3.384667 2.146095 1.083236 13 C 4.285584 2.870178 2.597702 1.544785 2.570035 14 C 5.808590 4.391225 3.901190 2.558241 2.861392 15 H 6.238034 4.847341 4.203892 2.844809 2.818448 16 H 6.238034 4.847341 4.203892 2.844809 2.818448 17 H 6.382437 4.984682 4.737576 3.497987 3.950390 18 C 4.258342 2.996206 3.148417 2.537777 3.623993 19 H 3.400212 2.327830 2.889931 2.805961 4.070737 20 H 5.069359 3.864689 4.167832 3.491833 4.522122 21 H 4.757692 3.565678 3.456711 2.787002 3.567452 22 C 4.258342 2.996206 3.148417 2.537777 3.623993 23 H 3.400212 2.327830 2.889931 2.805961 4.070737 24 H 4.757692 3.565678 3.456711 2.787002 3.567452 25 H 5.069359 3.864689 4.167832 3.491833 4.522122 26 H 1.091810 2.010614 3.277371 4.392204 5.631800 27 H 1.098008 2.089459 2.740413 4.065570 5.030068 28 H 1.098008 2.089459 2.740413 4.065570 5.030068 6 7 8 9 10 6 C 0.000000 7 C 1.387968 0.000000 8 C 2.406112 1.395897 0.000000 9 H 3.383343 2.144408 1.083508 0.000000 10 H 2.157578 1.086802 2.150630 2.460269 0.000000 11 H 1.086341 2.155979 3.397559 4.288391 2.500819 12 H 2.131668 3.373699 3.846957 4.930389 4.278048 13 C 3.874780 4.388150 3.883888 4.754711 5.474926 14 C 4.253876 5.154354 5.008848 5.992459 6.207355 15 H 4.119166 5.134064 5.164318 6.180645 6.137305 16 H 4.119166 5.134064 5.164318 6.180645 6.137305 17 H 5.345775 6.203803 5.948012 6.880191 7.268455 18 C 4.805582 5.139481 4.448097 5.157674 6.188725 19 H 5.069308 5.106541 4.167391 4.678744 6.103872 20 H 5.785798 6.197092 5.505646 6.196568 7.257727 21 H 4.656075 5.072304 4.563424 5.310470 6.071165 22 C 4.805582 5.139481 4.448097 5.157674 6.188725 23 H 5.069308 5.106541 4.167391 4.678744 6.103872 24 H 4.656075 5.072304 4.563424 5.310470 6.071165 25 H 5.785798 6.197092 5.505646 6.196568 7.257727 26 H 6.009411 5.261084 3.868049 3.550128 5.918980 27 H 5.076276 4.119941 2.795382 2.269545 4.616496 28 H 5.076276 4.119941 2.795382 2.269545 4.616496 11 12 13 14 15 11 H 0.000000 12 H 2.445233 0.000000 13 C 4.725816 2.758306 0.000000 14 C 4.823683 2.424143 1.543112 0.000000 15 H 4.554800 2.209841 2.204312 1.096006 0.000000 16 H 4.554800 2.209841 2.204312 1.096006 1.777294 17 H 5.914189 3.496994 2.165807 1.095844 1.766418 18 C 5.685069 3.860480 1.548790 2.488449 3.471359 19 H 6.047953 4.544317 2.200045 3.462319 4.349338 20 H 6.618056 4.584707 2.182145 2.691426 3.707810 21 H 5.437384 3.727669 2.190134 2.741725 3.767160 22 C 5.685069 3.860480 1.548790 2.488449 2.745941 23 H 6.047953 4.544317 2.200045 3.462319 3.772089 24 H 5.437384 3.727669 2.190134 2.741725 2.542910 25 H 6.618056 4.584707 2.182145 2.691426 3.037504 26 H 7.087562 6.531744 4.659314 6.201418 6.706491 27 H 6.095802 6.036528 4.819928 6.294978 6.791942 28 H 6.095802 6.036528 4.819928 6.294978 6.553673 16 17 18 19 20 16 H 0.000000 17 H 1.766418 0.000000 18 C 2.745941 2.693441 0.000000 19 H 3.772089 3.695277 1.091162 0.000000 20 H 3.037504 2.430247 1.097245 1.773804 0.000000 21 H 2.542910 3.064655 1.096522 1.773500 1.772937 22 C 3.471359 2.693441 2.537644 2.807909 2.767616 23 H 4.349338 3.695277 2.807909 2.637768 3.139562 24 H 3.767160 3.064655 3.497479 3.822368 3.768409 25 H 3.707810 2.430247 2.767616 3.139562 2.543995 26 H 6.706491 6.611316 4.421677 3.441205 5.047586 27 H 6.553673 6.927226 4.610188 3.736985 5.494976 28 H 6.791942 6.927226 5.078785 4.322548 5.894604 21 22 23 24 25 21 H 0.000000 22 C 3.497479 0.000000 23 H 3.822368 1.091162 0.000000 24 H 4.346551 1.096522 1.773500 0.000000 25 H 3.768409 1.097245 1.773804 1.772937 0.000000 26 H 5.038487 4.421677 3.441205 5.038487 5.047586 27 H 4.879524 5.078785 4.322548 5.620177 5.894604 28 H 5.620177 4.610188 3.736985 4.879524 5.494976 26 27 28 26 H 0.000000 27 H 1.785215 0.000000 28 H 1.785215 1.789150 0.000000 Stoichiometry C11H16O Framework group CS[SG(C9H6O),X(C2H10)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884148 1.259515 0.000000 2 8 0 1.799006 0.347651 0.000000 3 6 0 0.515563 0.837402 0.000000 4 6 0 -0.538346 -0.115378 0.000000 5 6 0 -1.839124 0.401147 0.000000 6 6 0 -2.115696 1.771757 0.000000 7 6 0 -1.065165 2.678861 0.000000 8 6 0 0.249986 2.210987 0.000000 9 1 0 1.065088 2.924850 0.000000 10 1 0 -1.252922 3.749322 0.000000 11 1 0 -3.146230 2.115467 0.000000 12 1 0 -2.677769 -0.284473 0.000000 13 6 0 -0.274047 -1.637386 0.000000 14 6 0 -1.586438 -2.449066 0.000000 15 1 0 -2.196151 -2.249606 0.888647 16 1 0 -2.196151 -2.249606 -0.888647 17 1 0 -1.347388 -3.518519 0.000000 18 6 0 0.515563 -2.044025 -1.268822 19 1 0 1.484395 -1.544532 -1.318884 20 1 0 0.686217 -3.127913 -1.271997 21 1 0 -0.050152 -1.790467 -2.173275 22 6 0 0.515563 -2.044025 1.268822 23 1 0 1.484395 -1.544532 1.318884 24 1 0 -0.050152 -1.790467 2.173275 25 1 0 0.686217 -3.127913 1.271997 26 1 0 3.787346 0.646096 0.000000 27 1 0 2.879585 1.896175 -0.894575 28 1 0 2.879585 1.896175 0.894575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1794612 0.8915155 0.5748831 ********************************************************************** 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 -- -19.17587 -10.24220 -10.24121 -10.19610 -10.18653 Alpha occ. eigenvalues -- -10.18330 -10.18127 -10.17886 -10.17558 -10.16654 Alpha occ. eigenvalues -- -10.15988 -10.15987 -1.06077 -0.84718 -0.80286 Alpha occ. eigenvalues -- -0.74671 -0.73040 -0.69162 -0.67349 -0.67098 Alpha occ. eigenvalues -- -0.60688 -0.58379 -0.54625 -0.51901 -0.47735 Alpha occ. eigenvalues -- -0.46928 -0.46816 -0.44156 -0.43802 -0.42744 Alpha occ. eigenvalues -- -0.41597 -0.40820 -0.38717 -0.37913 -0.36435 Alpha occ. eigenvalues -- -0.36025 -0.35241 -0.34859 -0.34538 -0.32024 Alpha occ. eigenvalues -- -0.31277 -0.31046 -0.30011 -0.23879 -0.21193 Alpha virt. eigenvalues -- 0.00698 0.01803 0.09298 0.09614 0.10741 Alpha virt. eigenvalues -- 0.13314 0.13925 0.15099 0.15377 0.15422 Alpha virt. eigenvalues -- 0.16524 0.16737 0.16742 0.18575 0.19288 Alpha virt. eigenvalues -- 0.20129 0.20557 0.21241 0.21475 0.23384 Alpha virt. eigenvalues -- 0.23546 0.24570 0.24739 0.26889 0.28018 Alpha virt. eigenvalues -- 0.33063 0.34605 0.36771 0.37385 0.48654 Alpha virt. eigenvalues -- 0.49058 0.50297 0.51321 0.52378 0.53878 Alpha virt. eigenvalues -- 0.55078 0.56012 0.56134 0.56783 0.59313 Alpha virt. eigenvalues -- 0.60020 0.61555 0.61624 0.62043 0.62590 Alpha virt. eigenvalues -- 0.64407 0.65073 0.66036 0.68141 0.70244 Alpha virt. eigenvalues -- 0.70680 0.74192 0.76534 0.78152 0.80798 Alpha virt. eigenvalues -- 0.82760 0.84302 0.84762 0.85116 0.85584 Alpha virt. eigenvalues -- 0.85855 0.86208 0.89635 0.89793 0.90878 Alpha virt. eigenvalues -- 0.92195 0.92284 0.93073 0.93345 0.94223 Alpha virt. eigenvalues -- 0.95196 0.95926 0.98143 0.99312 1.00196 Alpha virt. eigenvalues -- 1.01115 1.02217 1.04774 1.06271 1.10325 Alpha virt. eigenvalues -- 1.14788 1.15489 1.16736 1.18087 1.23071 Alpha virt. eigenvalues -- 1.25255 1.30848 1.31449 1.34904 1.36143 Alpha virt. eigenvalues -- 1.38827 1.44186 1.45443 1.46462 1.47683 Alpha virt. eigenvalues -- 1.50701 1.53109 1.56133 1.62090 1.65786 Alpha virt. eigenvalues -- 1.66441 1.70774 1.73747 1.75366 1.77747 Alpha virt. eigenvalues -- 1.82349 1.84186 1.86398 1.86872 1.91332 Alpha virt. eigenvalues -- 1.91425 1.92469 1.94467 1.99069 2.01930 Alpha virt. eigenvalues -- 2.02115 2.05156 2.08080 2.08931 2.09683 Alpha virt. eigenvalues -- 2.12208 2.12879 2.16150 2.17034 2.19448 Alpha virt. eigenvalues -- 2.19645 2.23532 2.23958 2.26199 2.26898 Alpha virt. eigenvalues -- 2.27035 2.28313 2.31045 2.31338 2.33864 Alpha virt. eigenvalues -- 2.39194 2.39419 2.46419 2.50723 2.51911 Alpha virt. eigenvalues -- 2.59260 2.59300 2.61499 2.67546 2.67691 Alpha virt. eigenvalues -- 2.72995 2.73041 2.73823 2.77401 2.84957 Alpha virt. eigenvalues -- 2.88127 2.93217 3.03675 3.20829 3.42752 Alpha virt. eigenvalues -- 4.08007 4.10229 4.14661 4.18373 4.23773 Alpha virt. eigenvalues -- 4.32174 4.32305 4.34897 4.40853 4.47962 Alpha virt. eigenvalues -- 4.74466 4.79073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892394 0.246363 -0.040308 0.005289 -0.000095 0.000005 2 O 0.246363 8.230225 0.263544 -0.066543 0.003407 0.000070 3 C -0.040308 0.263544 4.669802 0.498226 -0.021790 -0.047863 4 C 0.005289 -0.066543 0.498226 4.827617 0.553117 -0.023935 5 C -0.000095 0.003407 -0.021790 0.553117 4.990219 0.501905 6 C 0.000005 0.000070 -0.047863 -0.023935 0.501905 4.897497 7 C 0.000217 0.003838 -0.003032 -0.032391 -0.024794 0.553663 8 C -0.008029 -0.064486 0.466287 -0.058051 -0.053337 -0.030173 9 H 0.007763 -0.008764 -0.043633 0.003127 0.000773 0.004571 10 H -0.000011 -0.000052 0.003308 0.000864 0.004575 -0.040561 11 H 0.000000 0.000002 0.000736 0.003927 -0.039734 0.357497 12 H 0.000003 -0.000052 0.006020 -0.041028 0.356792 -0.050492 13 C -0.000334 -0.000220 -0.056773 0.362086 -0.059440 0.007243 14 C 0.000003 0.000056 0.005266 -0.043014 -0.010306 0.000198 15 H 0.000000 0.000001 -0.000199 -0.006234 0.001257 0.000079 16 H 0.000000 0.000001 -0.000199 -0.006234 0.001257 0.000079 17 H 0.000000 -0.000001 -0.000050 0.004178 0.000500 -0.000006 18 C 0.000374 -0.010364 -0.006955 -0.045444 0.000729 -0.000151 19 H -0.000118 0.013006 0.001857 -0.009171 -0.000191 0.000020 20 H -0.000008 0.000204 0.000158 0.004915 -0.000059 0.000002 21 H -0.000018 0.000023 0.000361 -0.002896 0.000732 -0.000020 22 C 0.000374 -0.010364 -0.006955 -0.045444 0.000729 -0.000151 23 H -0.000118 0.013006 0.001857 -0.009171 -0.000191 0.000020 24 H -0.000018 0.000023 0.000361 -0.002896 0.000732 -0.000020 25 H -0.000008 0.000204 0.000158 0.004915 -0.000059 0.000002 26 H 0.385870 -0.034642 0.003348 0.000073 0.000006 0.000000 27 H 0.362743 -0.034635 -0.005013 -0.000337 -0.000015 -0.000006 28 H 0.362743 -0.034635 -0.005013 -0.000337 -0.000015 -0.000006 7 8 9 10 11 12 1 C 0.000217 -0.008029 0.007763 -0.000011 0.000000 0.000003 2 O 0.003838 -0.064486 -0.008764 -0.000052 0.000002 -0.000052 3 C -0.003032 0.466287 -0.043633 0.003308 0.000736 0.006020 4 C -0.032391 -0.058051 0.003127 0.000864 0.003927 -0.041028 5 C -0.024794 -0.053337 0.000773 0.004575 -0.039734 0.356792 6 C 0.553663 -0.030173 0.004571 -0.040561 0.357497 -0.050492 7 C 4.853953 0.509511 -0.039543 0.355923 -0.043936 0.005547 8 C 0.509511 5.097527 0.351052 -0.040565 0.005049 0.000275 9 H -0.039543 0.351052 0.600204 -0.005757 -0.000193 0.000015 10 H 0.355923 -0.040565 -0.005757 0.602281 -0.005205 -0.000212 11 H -0.043936 0.005049 -0.000193 -0.005205 0.606219 -0.005984 12 H 0.005547 0.000275 0.000015 -0.000212 -0.005984 0.607736 13 C -0.000323 0.007874 -0.000123 0.000010 -0.000131 -0.018501 14 C 0.000008 -0.000165 0.000001 0.000000 0.000001 0.008924 15 H -0.000006 0.000000 0.000000 0.000000 0.000002 0.001780 16 H -0.000006 0.000000 0.000000 0.000000 0.000002 0.001780 17 H 0.000000 0.000003 0.000000 0.000000 0.000000 -0.000096 18 C 0.000013 -0.000144 0.000000 0.000000 0.000002 0.000347 19 H -0.000013 0.000112 0.000005 0.000000 0.000000 -0.000014 20 H 0.000000 0.000005 0.000000 0.000000 0.000000 -0.000015 21 H -0.000014 0.000018 0.000001 0.000000 0.000001 -0.000021 22 C 0.000013 -0.000144 0.000000 0.000000 0.000002 0.000347 23 H -0.000013 0.000112 0.000005 0.000000 0.000000 -0.000014 24 H -0.000014 0.000018 0.000001 0.000000 0.000001 -0.000021 25 H 0.000000 0.000005 0.000000 0.000000 0.000000 -0.000015 26 H -0.000002 0.000245 -0.000004 0.000000 0.000000 0.000000 27 H -0.000095 0.005153 0.001245 0.000005 0.000000 0.000000 28 H -0.000095 0.005153 0.001245 0.000005 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000334 0.000003 0.000000 0.000000 0.000000 0.000374 2 O -0.000220 0.000056 0.000001 0.000001 -0.000001 -0.010364 3 C -0.056773 0.005266 -0.000199 -0.000199 -0.000050 -0.006955 4 C 0.362086 -0.043014 -0.006234 -0.006234 0.004178 -0.045444 5 C -0.059440 -0.010306 0.001257 0.001257 0.000500 0.000729 6 C 0.007243 0.000198 0.000079 0.000079 -0.000006 -0.000151 7 C -0.000323 0.000008 -0.000006 -0.000006 0.000000 0.000013 8 C 0.007874 -0.000165 0.000000 0.000000 0.000003 -0.000144 9 H -0.000123 0.000001 0.000000 0.000000 0.000000 0.000000 10 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000131 0.000001 0.000002 0.000002 0.000000 0.000002 12 H -0.018501 0.008924 0.001780 0.001780 -0.000096 0.000347 13 C 4.852097 0.374889 -0.024026 -0.024026 -0.028371 0.370165 14 C 0.374889 5.174362 0.362052 0.362052 0.365404 -0.065625 15 H -0.024026 0.362052 0.581674 -0.034436 -0.029946 0.006181 16 H -0.024026 0.362052 -0.034436 0.581674 -0.029946 -0.005444 17 H -0.028371 0.365404 -0.029946 -0.029946 0.581112 -0.005816 18 C 0.370165 -0.065625 0.006181 -0.005444 -0.005816 5.180160 19 H -0.024655 0.005459 -0.000192 -0.000040 0.000006 0.365381 20 H -0.030380 -0.005673 -0.000031 -0.000072 0.004569 0.360134 21 H -0.029276 -0.005421 -0.000058 0.004649 -0.000095 0.364767 22 C 0.370165 -0.065625 -0.005444 0.006181 -0.005816 -0.055999 23 H -0.024655 0.005459 -0.000040 -0.000192 0.000006 -0.004640 24 H -0.029276 -0.005421 0.004649 -0.000058 -0.000095 0.005636 25 H -0.030380 -0.005673 -0.000072 -0.000031 0.004569 -0.005056 26 H -0.000067 0.000000 0.000000 0.000000 0.000000 0.000089 27 H 0.000041 0.000000 0.000000 0.000000 0.000000 -0.000013 28 H 0.000041 0.000000 0.000000 0.000000 0.000000 -0.000022 19 20 21 22 23 24 1 C -0.000118 -0.000008 -0.000018 0.000374 -0.000118 -0.000018 2 O 0.013006 0.000204 0.000023 -0.010364 0.013006 0.000023 3 C 0.001857 0.000158 0.000361 -0.006955 0.001857 0.000361 4 C -0.009171 0.004915 -0.002896 -0.045444 -0.009171 -0.002896 5 C -0.000191 -0.000059 0.000732 0.000729 -0.000191 0.000732 6 C 0.000020 0.000002 -0.000020 -0.000151 0.000020 -0.000020 7 C -0.000013 0.000000 -0.000014 0.000013 -0.000013 -0.000014 8 C 0.000112 0.000005 0.000018 -0.000144 0.000112 0.000018 9 H 0.000005 0.000000 0.000001 0.000000 0.000005 0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000001 0.000002 0.000000 0.000001 12 H -0.000014 -0.000015 -0.000021 0.000347 -0.000014 -0.000021 13 C -0.024655 -0.030380 -0.029276 0.370165 -0.024655 -0.029276 14 C 0.005459 -0.005673 -0.005421 -0.065625 0.005459 -0.005421 15 H -0.000192 -0.000031 -0.000058 -0.005444 -0.000040 0.004649 16 H -0.000040 -0.000072 0.004649 0.006181 -0.000192 -0.000058 17 H 0.000006 0.004569 -0.000095 -0.005816 0.000006 -0.000095 18 C 0.365381 0.360134 0.364767 -0.055999 -0.004640 0.005636 19 H 0.543060 -0.028074 -0.028814 -0.004640 0.002401 -0.000028 20 H -0.028074 0.595365 -0.030722 -0.005056 0.000124 -0.000047 21 H -0.028814 -0.030722 0.583644 0.005636 -0.000028 -0.000195 22 C -0.004640 -0.005056 0.005636 5.180160 0.365381 0.364767 23 H 0.002401 0.000124 -0.000028 0.365381 0.543060 -0.028814 24 H -0.000028 -0.000047 -0.000195 0.364767 -0.028814 0.583644 25 H 0.000124 0.003853 -0.000047 0.360134 -0.028074 -0.030722 26 H -0.000094 -0.000002 -0.000001 0.000089 -0.000094 -0.000001 27 H -0.000073 0.000000 0.000004 -0.000022 0.000091 0.000000 28 H 0.000091 0.000000 0.000000 -0.000013 -0.000073 0.000004 25 26 27 28 1 C -0.000008 0.385870 0.362743 0.362743 2 O 0.000204 -0.034642 -0.034635 -0.034635 3 C 0.000158 0.003348 -0.005013 -0.005013 4 C 0.004915 0.000073 -0.000337 -0.000337 5 C -0.000059 0.000006 -0.000015 -0.000015 6 C 0.000002 0.000000 -0.000006 -0.000006 7 C 0.000000 -0.000002 -0.000095 -0.000095 8 C 0.000005 0.000245 0.005153 0.005153 9 H 0.000000 -0.000004 0.001245 0.001245 10 H 0.000000 0.000000 0.000005 0.000005 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.000015 0.000000 0.000000 0.000000 13 C -0.030380 -0.000067 0.000041 0.000041 14 C -0.005673 0.000000 0.000000 0.000000 15 H -0.000072 0.000000 0.000000 0.000000 16 H -0.000031 0.000000 0.000000 0.000000 17 H 0.004569 0.000000 0.000000 0.000000 18 C -0.005056 0.000089 -0.000013 -0.000022 19 H 0.000124 -0.000094 -0.000073 0.000091 20 H 0.003853 -0.000002 0.000000 0.000000 21 H -0.000047 -0.000001 0.000004 0.000000 22 C 0.360134 0.000089 -0.000022 -0.000013 23 H -0.028074 -0.000094 0.000091 -0.000073 24 H -0.030722 -0.000001 0.000000 0.000004 25 H 0.595365 -0.000002 0.000000 0.000000 26 H -0.000002 0.541306 -0.032137 -0.032137 27 H 0.000000 -0.032137 0.600297 -0.050158 28 H 0.000000 -0.032137 -0.050158 0.600297 Mulliken charges: 1 1 C -0.215074 2 O -0.509215 3 C 0.316493 4 C 0.124791 5 C -0.206706 6 C -0.129466 7 C -0.138406 8 C -0.193305 9 H 0.128012 10 H 0.125392 11 H 0.121745 12 H 0.126902 13 C 0.036347 14 C -0.457213 15 H 0.143009 16 H 0.143009 17 H 0.139892 18 C -0.448303 19 H 0.164595 20 H 0.130809 21 H 0.137792 22 C -0.448303 23 H 0.164595 24 H 0.137792 25 H 0.130809 26 H 0.168157 27 H 0.152925 28 H 0.152925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258934 2 O -0.509215 3 C 0.316493 4 C 0.124791 5 C -0.079805 6 C -0.007722 7 C -0.013014 8 C -0.065292 13 C 0.036347 14 C -0.031303 18 C -0.015107 22 C -0.015107 Electronic spatial extent (au): = 2141.6450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0877 Y= 0.9471 Z= 0.0000 Tot= 1.4423 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0223 YY= -69.4351 ZZ= -76.5338 XY= 3.5300 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6415 YY= 1.2286 ZZ= -5.8701 XY= 3.5300 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.9662 YYY= 14.9629 ZZZ= 0.0000 XYY= 6.7848 XXY= 13.8725 XXZ= 0.0000 XZZ= 5.5144 YZZ= -2.4008 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1009.4999 YYYY= -1475.9465 ZZZZ= -268.2802 XXXY= -17.5087 XXXZ= 0.0000 YYYX= -37.3355 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -424.4915 XXZZ= -235.7574 YYZZ= -317.6076 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.6136 N-N= 7.243110388359D+02 E-N=-2.617595006359D+03 KE= 4.991348908721D+02 Symmetry A' KE= 4.430057573141D+02 Symmetry A" KE= 5.612913355799D+01 B after Tr= -0.021518 0.000000 0.024562 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 C,4,B12,5,A11,6,D10,0 C,13,B13,4,A12,5,D11,0 H,14,B14,13,A13,4,D12,0 H,14,B15,13,A14,4,D13,0 H,14,B16,13,A15,4,D14,0 C,13,B17,14,A16,15,D15,0 H,18,B18,13,A17,14,D16,0 H,18,B19,13,A18,14,D17,0 H,18,B20,13,A19,14,D18,0 C,13,B21,14,A20,15,D19,0 H,22,B22,13,A21,14,D20,0 H,22,B23,13,A22,14,D21,0 H,22,B24,13,A23,14,D22,0 H,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.41740241 B2=1.37371068 B3=1.42074413 B4=1.39957884 B5=1.39823613 B6=1.3879679 B7=1.39902407 B8=1.08350836 B9=1.0868023 B10=1.08634104 B11=1.08323606 B12=1.54478504 B13=1.54311183 B14=1.09600564 B15=1.09600564 B16=1.09584357 B17=1.5487897 B18=1.09116205 B19=1.0972452 B20=1.09652195 B21=1.5487897 B22=1.09116205 B23=1.09652195 B24=1.0972452 B25=1.09181045 B26=1.09800764 B27=1.09800764 A1=119.07265589 A2=116.99861251 A3=116.22754233 A4=123.06588115 A5=119.40131231 A6=121.17210013 A7=120.26887407 A8=119.5317706 A9=119.85328826 A10=117.85871304 A11=121.50874077 A12=111.88450085 A13=112.17282 A14=112.17282 A15=109.1357751 A16=107.1871334 A17=111.71975665 A18=109.93903833 A19=110.60947594 A20=107.1871334 A21=111.71975665 A22=110.60947594 A23=109.93903833 A24=105.77616874 A25=111.70599835 A26=111.70599835 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=0. D12=-61.11044254 D13=61.11044254 D14=180. D15=177.92968014 D16=-177.34463168 D17=-57.07869572 D18=61.90152166 D19=59.84943477 D20=177.34463168 D21=-61.90152166 D22=57.07869572 D23=180. D24=-61.27106509 D25=61.27106509 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C11H16O1\BESSELMAN\26-May-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C11H16O 2-tert-but ylanisole\\0,1\C,0.1047320333,-0.000000001,0.1290520878\O,0.1202174339 ,-0.0000000004,1.5463699048\C,1.3280674107,-0.0000000017,2.2007241491\ C,1.292164097,-0.0000000011,3.6210145583\C,2.5316191617,-0.0000000024, 4.2710699938\C,3.751473072,-0.0000000042,3.5876808623\C,3.7549323194,- 0.0000000047,2.19971727\C,2.5430129086,-0.0000000034,1.5070557855\H,2. 553316054,-0.0000000039,0.4235964099\H,4.6892425654,-0.000000006,1.644 5563875\H,4.6837390884,-0.0000000051,4.1453697904\H,2.5580812023,-0.00 0000002,5.3539827871\C,-0.0345281501,0.0000000008,4.4123732107\C,0.205 0361593,0.0000000011,5.9367757375\H,0.7536549362,-0.8886471118,6.26926 95172\H,0.7536549384,0.888647113,6.2692695165\H,-0.761934669,0.0000000 025,6.4523730139\C,-0.8575259867,1.2688221702,4.0784354798\H,-1.110004 6627,1.3188839708,3.0180662302\H,-1.7908758217,1.2719973427,4.65531938 38\H,-0.2965454773,2.1732752647,4.3423025858\C,-0.8575259898,-1.268822 1667,4.0784354807\H,-1.110004666,-1.3188839675,3.0180662312\H,-0.29654 54827,-2.1732752624,4.3423025874\H,-1.7908758249,-1.2719973365,4.65531 93847\H,-0.9491315246,0.0000000002,-0.1562927038\H,0.5906190045,0.8945 750258,-0.2823724445\H,0.5906190023,-0.8945750292,-0.2823724438\\Versi on=EM64L-G09RevD.01\State=1-A'\HF=-504.022935\RMSD=3.427e-09\RMSF=2.18 2e-05\Dipole=0.0037644,0.,-0.5674355\Quadrupole=-0.6035469,-4.3642568, 4.9678038,0.,0.8587478,0.\PG=CS [SG(C9H6O1),X(C2H10)]\\@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 10 minutes 35.3 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun May 26 19:48:39 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-13362/379271/Gau-13409.chk" --------------------------- C11H16O 2-tert-butylanisole --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1048911099,-0.000000001,0.128999918 O,0,0.1203765105,-0.0000000005,1.546317735 C,0,1.3282264873,-0.0000000017,2.2006719793 C,0,1.2923231736,-0.0000000011,3.6209623886 C,0,2.5317782383,-0.0000000024,4.271017824 C,0,3.7516321486,-0.0000000042,3.5876286925 C,0,3.755091396,-0.0000000047,2.1996651003 C,0,2.5431719852,-0.0000000035,1.5070036158 H,0,2.5534751306,-0.0000000039,0.4235442402 H,0,4.689401642,-0.0000000061,1.6445042178 H,0,4.683898165,-0.0000000051,4.1453176207 H,0,2.558240279,-0.000000002,5.3539306174 C,0,-0.0343690735,0.0000000008,4.4123210409 C,0,0.2051952359,0.0000000011,5.9367235678 H,0,0.7538140128,-0.8886471118,6.2692173475 H,0,0.753814015,0.8886471129,6.2692173468 H,0,-0.7617755924,0.0000000025,6.4523208442 C,0,-0.8573669101,1.2688221702,4.0783833101 H,0,-1.1098455861,1.3188839708,3.0180140605 H,0,-1.7907167451,1.2719973427,4.6552672141 H,0,-0.2963864007,2.1732752646,4.3422504161 C,0,-0.8573669132,-1.2688221668,4.078383311 H,0,-1.1098455894,-1.3188839675,3.0180140615 H,0,-0.2963864061,-2.1732752624,4.3422504177 H,0,-1.7907167483,-1.2719973365,4.655267215 H,0,-0.948972448,0.0000000002,-0.1563448735 H,0,0.5907780811,0.8945750257,-0.2824246142 H,0,0.5907780789,-0.8945750292,-0.2824246135 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4174 calculate D2E/DX2 analytically ! ! R2 R(1,26) 1.0918 calculate D2E/DX2 analytically ! ! R3 R(1,27) 1.098 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.098 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3737 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4207 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.399 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3996 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.5448 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3982 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0832 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.388 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3959 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.5431 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.5488 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.5488 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.096 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.096 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0958 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0912 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.0965 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.0912 calculate D2E/DX2 analytically ! ! R27 R(22,24) 1.0965 calculate D2E/DX2 analytically ! ! R28 R(22,25) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,26) 105.7762 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 111.706 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 111.706 calculate D2E/DX2 analytically ! ! A4 A(26,1,27) 109.2208 calculate D2E/DX2 analytically ! ! A5 A(26,1,28) 109.2208 calculate D2E/DX2 analytically ! ! A6 A(27,1,28) 109.1205 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.0727 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 116.9986 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 121.8293 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 121.1721 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 116.2275 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 122.2637 calculate D2E/DX2 analytically ! ! A13 A(5,4,13) 121.5087 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 123.0659 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 119.0754 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 117.8587 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.4013 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 119.8533 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 120.7454 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.6069 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 120.8613 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.5318 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.5262 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 120.2689 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.2049 calculate D2E/DX2 analytically ! ! A26 A(4,13,14) 111.8845 calculate D2E/DX2 analytically ! ! A27 A(4,13,18) 110.2372 calculate D2E/DX2 analytically ! ! A28 A(4,13,22) 110.2372 calculate D2E/DX2 analytically ! ! A29 A(14,13,18) 107.1871 calculate D2E/DX2 analytically ! ! A30 A(14,13,22) 107.1871 calculate D2E/DX2 analytically ! ! A31 A(18,13,22) 110.0165 calculate D2E/DX2 analytically ! ! A32 A(13,14,15) 112.1728 calculate D2E/DX2 analytically ! ! A33 A(13,14,16) 112.1728 calculate D2E/DX2 analytically ! ! A34 A(13,14,17) 109.1358 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 108.3494 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 107.3951 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 107.3951 calculate D2E/DX2 analytically ! ! A38 A(13,18,19) 111.7198 calculate D2E/DX2 analytically ! ! A39 A(13,18,20) 109.939 calculate D2E/DX2 analytically ! ! A40 A(13,18,21) 110.6095 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 108.2983 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 108.3236 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 107.835 calculate D2E/DX2 analytically ! ! A44 A(13,22,23) 111.7198 calculate D2E/DX2 analytically ! ! A45 A(13,22,24) 110.6095 calculate D2E/DX2 analytically ! ! A46 A(13,22,25) 109.939 calculate D2E/DX2 analytically ! ! A47 A(23,22,24) 108.3236 calculate D2E/DX2 analytically ! ! A48 A(23,22,25) 108.2983 calculate D2E/DX2 analytically ! ! A49 A(24,22,25) 107.835 calculate D2E/DX2 analytically ! ! D1 D(26,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(27,1,2,3) -61.2711 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) 61.2711 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,13,14) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,13,18) -60.825 calculate D2E/DX2 analytically ! ! D20 D(3,4,13,22) 60.825 calculate D2E/DX2 analytically ! ! D21 D(5,4,13,14) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,4,13,18) 119.175 calculate D2E/DX2 analytically ! ! D23 D(5,4,13,22) -119.175 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D36 D(4,13,14,15) -61.1104 calculate D2E/DX2 analytically ! ! D37 D(4,13,14,16) 61.1104 calculate D2E/DX2 analytically ! ! D38 D(4,13,14,17) 180.0 calculate D2E/DX2 analytically ! ! D39 D(18,13,14,15) 177.9297 calculate D2E/DX2 analytically ! ! D40 D(18,13,14,16) -59.8494 calculate D2E/DX2 analytically ! ! D41 D(18,13,14,17) 59.0401 calculate D2E/DX2 analytically ! ! D42 D(22,13,14,15) 59.8494 calculate D2E/DX2 analytically ! ! D43 D(22,13,14,16) -177.9297 calculate D2E/DX2 analytically ! ! D44 D(22,13,14,17) -59.0401 calculate D2E/DX2 analytically ! ! D45 D(4,13,18,19) 60.6594 calculate D2E/DX2 analytically ! ! D46 D(4,13,18,20) -179.0747 calculate D2E/DX2 analytically ! ! D47 D(4,13,18,21) -60.0944 calculate D2E/DX2 analytically ! ! D48 D(14,13,18,19) -177.3446 calculate D2E/DX2 analytically ! ! D49 D(14,13,18,20) -57.0787 calculate D2E/DX2 analytically ! ! D50 D(14,13,18,21) 61.9015 calculate D2E/DX2 analytically ! ! D51 D(22,13,18,19) -61.1214 calculate D2E/DX2 analytically ! ! D52 D(22,13,18,20) 59.1445 calculate D2E/DX2 analytically ! ! D53 D(22,13,18,21) 178.1248 calculate D2E/DX2 analytically ! ! D54 D(4,13,22,23) -60.6594 calculate D2E/DX2 analytically ! ! D55 D(4,13,22,24) 60.0944 calculate D2E/DX2 analytically ! ! D56 D(4,13,22,25) 179.0747 calculate D2E/DX2 analytically ! ! D57 D(14,13,22,23) 177.3446 calculate D2E/DX2 analytically ! ! D58 D(14,13,22,24) -61.9015 calculate D2E/DX2 analytically ! ! D59 D(14,13,22,25) 57.0787 calculate D2E/DX2 analytically ! ! D60 D(18,13,22,23) 61.1214 calculate D2E/DX2 analytically ! ! D61 D(18,13,22,24) -178.1248 calculate D2E/DX2 analytically ! ! D62 D(18,13,22,25) -59.1445 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 0.104891 0.000000 0.129000 2 8 0 0.120377 0.000000 1.546318 3 6 0 1.328226 0.000000 2.200672 4 6 0 1.292323 0.000000 3.620962 5 6 0 2.531778 0.000000 4.271018 6 6 0 3.751632 0.000000 3.587629 7 6 0 3.755091 0.000000 2.199665 8 6 0 2.543172 0.000000 1.507004 9 1 0 2.553475 0.000000 0.423544 10 1 0 4.689402 0.000000 1.644504 11 1 0 4.683898 0.000000 4.145318 12 1 0 2.558240 0.000000 5.353931 13 6 0 -0.034369 0.000000 4.412321 14 6 0 0.205195 0.000000 5.936724 15 1 0 0.753814 -0.888647 6.269217 16 1 0 0.753814 0.888647 6.269217 17 1 0 -0.761776 0.000000 6.452321 18 6 0 -0.857367 1.268822 4.078383 19 1 0 -1.109846 1.318884 3.018014 20 1 0 -1.790717 1.271997 4.655267 21 1 0 -0.296386 2.173275 4.342250 22 6 0 -0.857367 -1.268822 4.078383 23 1 0 -1.109846 -1.318884 3.018014 24 1 0 -0.296386 -2.173275 4.342250 25 1 0 -1.790717 -1.271997 4.655267 26 1 0 -0.948972 0.000000 -0.156345 27 1 0 0.590778 0.894575 -0.282425 28 1 0 0.590778 -0.894575 -0.282425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417402 0.000000 3 C 2.405904 1.373711 0.000000 4 C 3.688333 2.382773 1.420744 0.000000 5 C 4.800635 3.638523 2.394759 1.399579 0.000000 6 C 5.026016 4.165689 2.792229 2.459535 1.398236 7 C 4.196620 3.692968 2.426865 2.843469 2.405618 8 C 2.800733 2.423114 1.399024 2.456307 2.764038 9 H 2.466236 2.679662 2.158568 3.437148 3.847535 10 H 4.828508 4.570080 3.406878 3.930207 3.399105 11 H 6.090822 5.251717 3.878425 3.431870 2.155788 12 H 5.772246 4.521183 3.384667 2.146095 1.083236 13 C 4.285584 2.870178 2.597702 1.544785 2.570035 14 C 5.808590 4.391225 3.901190 2.558241 2.861392 15 H 6.238034 4.847341 4.203892 2.844809 2.818448 16 H 6.238034 4.847341 4.203892 2.844809 2.818448 17 H 6.382437 4.984682 4.737576 3.497987 3.950390 18 C 4.258342 2.996206 3.148417 2.537777 3.623993 19 H 3.400212 2.327830 2.889931 2.805961 4.070737 20 H 5.069359 3.864689 4.167832 3.491833 4.522122 21 H 4.757692 3.565678 3.456711 2.787002 3.567452 22 C 4.258342 2.996206 3.148417 2.537777 3.623993 23 H 3.400212 2.327830 2.889931 2.805961 4.070737 24 H 4.757692 3.565678 3.456711 2.787002 3.567452 25 H 5.069359 3.864689 4.167832 3.491833 4.522122 26 H 1.091810 2.010614 3.277371 4.392204 5.631800 27 H 1.098008 2.089459 2.740413 4.065570 5.030068 28 H 1.098008 2.089459 2.740413 4.065570 5.030068 6 7 8 9 10 6 C 0.000000 7 C 1.387968 0.000000 8 C 2.406112 1.395897 0.000000 9 H 3.383343 2.144408 1.083508 0.000000 10 H 2.157578 1.086802 2.150630 2.460269 0.000000 11 H 1.086341 2.155979 3.397559 4.288391 2.500819 12 H 2.131668 3.373699 3.846957 4.930389 4.278048 13 C 3.874780 4.388150 3.883888 4.754711 5.474926 14 C 4.253876 5.154354 5.008848 5.992459 6.207355 15 H 4.119166 5.134064 5.164318 6.180645 6.137305 16 H 4.119166 5.134064 5.164318 6.180645 6.137305 17 H 5.345775 6.203803 5.948012 6.880191 7.268455 18 C 4.805582 5.139481 4.448097 5.157674 6.188725 19 H 5.069308 5.106541 4.167391 4.678744 6.103872 20 H 5.785798 6.197092 5.505646 6.196568 7.257727 21 H 4.656075 5.072304 4.563424 5.310470 6.071165 22 C 4.805582 5.139481 4.448097 5.157674 6.188725 23 H 5.069308 5.106541 4.167391 4.678744 6.103872 24 H 4.656075 5.072304 4.563424 5.310470 6.071165 25 H 5.785798 6.197092 5.505646 6.196568 7.257727 26 H 6.009411 5.261084 3.868049 3.550128 5.918980 27 H 5.076276 4.119941 2.795382 2.269545 4.616496 28 H 5.076276 4.119941 2.795382 2.269545 4.616496 11 12 13 14 15 11 H 0.000000 12 H 2.445233 0.000000 13 C 4.725816 2.758306 0.000000 14 C 4.823683 2.424143 1.543112 0.000000 15 H 4.554800 2.209841 2.204312 1.096006 0.000000 16 H 4.554800 2.209841 2.204312 1.096006 1.777294 17 H 5.914189 3.496994 2.165807 1.095844 1.766418 18 C 5.685069 3.860480 1.548790 2.488449 3.471359 19 H 6.047953 4.544317 2.200045 3.462319 4.349338 20 H 6.618056 4.584707 2.182145 2.691426 3.707810 21 H 5.437384 3.727669 2.190134 2.741725 3.767160 22 C 5.685069 3.860480 1.548790 2.488449 2.745941 23 H 6.047953 4.544317 2.200045 3.462319 3.772089 24 H 5.437384 3.727669 2.190134 2.741725 2.542910 25 H 6.618056 4.584707 2.182145 2.691426 3.037504 26 H 7.087562 6.531744 4.659314 6.201418 6.706491 27 H 6.095802 6.036528 4.819928 6.294978 6.791942 28 H 6.095802 6.036528 4.819928 6.294978 6.553673 16 17 18 19 20 16 H 0.000000 17 H 1.766418 0.000000 18 C 2.745941 2.693441 0.000000 19 H 3.772089 3.695277 1.091162 0.000000 20 H 3.037504 2.430247 1.097245 1.773804 0.000000 21 H 2.542910 3.064655 1.096522 1.773500 1.772937 22 C 3.471359 2.693441 2.537644 2.807909 2.767616 23 H 4.349338 3.695277 2.807909 2.637768 3.139562 24 H 3.767160 3.064655 3.497479 3.822368 3.768409 25 H 3.707810 2.430247 2.767616 3.139562 2.543995 26 H 6.706491 6.611316 4.421677 3.441205 5.047586 27 H 6.553673 6.927226 4.610188 3.736985 5.494976 28 H 6.791942 6.927226 5.078785 4.322548 5.894604 21 22 23 24 25 21 H 0.000000 22 C 3.497479 0.000000 23 H 3.822368 1.091162 0.000000 24 H 4.346551 1.096522 1.773500 0.000000 25 H 3.768409 1.097245 1.773804 1.772937 0.000000 26 H 5.038487 4.421677 3.441205 5.038487 5.047586 27 H 4.879524 5.078785 4.322548 5.620177 5.894604 28 H 5.620177 4.610188 3.736985 4.879524 5.494976 26 27 28 26 H 0.000000 27 H 1.785215 0.000000 28 H 1.785215 1.789150 0.000000 Stoichiometry C11H16O Framework group CS[SG(C9H6O),X(C2H10)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884148 1.259515 0.000000 2 8 0 1.799006 0.347651 0.000000 3 6 0 0.515563 0.837402 0.000000 4 6 0 -0.538346 -0.115378 0.000000 5 6 0 -1.839124 0.401147 0.000000 6 6 0 -2.115696 1.771757 0.000000 7 6 0 -1.065165 2.678861 0.000000 8 6 0 0.249986 2.210987 0.000000 9 1 0 1.065088 2.924850 0.000000 10 1 0 -1.252922 3.749322 0.000000 11 1 0 -3.146230 2.115467 0.000000 12 1 0 -2.677769 -0.284473 0.000000 13 6 0 -0.274047 -1.637386 0.000000 14 6 0 -1.586438 -2.449066 0.000000 15 1 0 -2.196151 -2.249606 0.888647 16 1 0 -2.196151 -2.249606 -0.888647 17 1 0 -1.347388 -3.518519 0.000000 18 6 0 0.515563 -2.044025 -1.268822 19 1 0 1.484395 -1.544532 -1.318884 20 1 0 0.686217 -3.127913 -1.271997 21 1 0 -0.050152 -1.790467 -2.173275 22 6 0 0.515563 -2.044025 1.268822 23 1 0 1.484395 -1.544532 1.318884 24 1 0 -0.050152 -1.790467 2.173275 25 1 0 0.686217 -3.127913 1.271997 26 1 0 3.787346 0.646096 0.000000 27 1 0 2.879585 1.896175 -0.894575 28 1 0 2.879585 1.896175 0.894575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1794612 0.8915155 0.5748831 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 147 symmetry adapted basis functions of A' symmetry. There are 65 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 724.3110388359 Hartrees. NAtoms= 28 NActive= 28 NUniq= 22 SFac= 1.62D+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= 5.65D-04 NBF= 147 65 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 147 65 Initial guess from the checkpoint file: "/scratch/webmo-13362/379271/Gau-13409.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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) = -504.022935001 A.U. after 1 cycles NFock= 1 Conv=0.29D-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 69 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 69. 69 vectors produced by pass 0 Test12= 1.09D-14 1.45D-09 XBig12= 1.37D+02 6.63D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.09D-14 1.45D-09 XBig12= 2.70D+01 1.18D+00. 69 vectors produced by pass 2 Test12= 1.09D-14 1.45D-09 XBig12= 1.85D-01 5.93D-02. 69 vectors produced by pass 3 Test12= 1.09D-14 1.45D-09 XBig12= 5.28D-04 2.36D-03. 69 vectors produced by pass 4 Test12= 1.09D-14 1.45D-09 XBig12= 6.15D-07 8.52D-05. 48 vectors produced by pass 5 Test12= 1.09D-14 1.45D-09 XBig12= 5.56D-10 2.10D-06. 7 vectors produced by pass 6 Test12= 1.09D-14 1.45D-09 XBig12= 4.53D-13 8.67D-08. 3 vectors produced by pass 7 Test12= 1.09D-14 1.45D-09 XBig12= 5.59D-16 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 403 with 69 vectors. Isotropic polarizability for W= 0.000000 115.97 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 -- -19.17587 -10.24220 -10.24121 -10.19610 -10.18653 Alpha occ. eigenvalues -- -10.18330 -10.18127 -10.17886 -10.17558 -10.16654 Alpha occ. eigenvalues -- -10.15988 -10.15987 -1.06077 -0.84718 -0.80286 Alpha occ. eigenvalues -- -0.74671 -0.73040 -0.69162 -0.67349 -0.67098 Alpha occ. eigenvalues -- -0.60688 -0.58379 -0.54625 -0.51901 -0.47735 Alpha occ. eigenvalues -- -0.46928 -0.46816 -0.44156 -0.43802 -0.42744 Alpha occ. eigenvalues -- -0.41597 -0.40820 -0.38717 -0.37913 -0.36435 Alpha occ. eigenvalues -- -0.36025 -0.35241 -0.34859 -0.34538 -0.32024 Alpha occ. eigenvalues -- -0.31277 -0.31046 -0.30011 -0.23879 -0.21193 Alpha virt. eigenvalues -- 0.00698 0.01803 0.09298 0.09614 0.10741 Alpha virt. eigenvalues -- 0.13314 0.13925 0.15099 0.15377 0.15422 Alpha virt. eigenvalues -- 0.16524 0.16737 0.16742 0.18575 0.19288 Alpha virt. eigenvalues -- 0.20129 0.20557 0.21241 0.21475 0.23384 Alpha virt. eigenvalues -- 0.23546 0.24570 0.24739 0.26889 0.28018 Alpha virt. eigenvalues -- 0.33063 0.34605 0.36771 0.37385 0.48654 Alpha virt. eigenvalues -- 0.49058 0.50297 0.51321 0.52378 0.53878 Alpha virt. eigenvalues -- 0.55078 0.56012 0.56134 0.56783 0.59313 Alpha virt. eigenvalues -- 0.60020 0.61555 0.61624 0.62043 0.62590 Alpha virt. eigenvalues -- 0.64407 0.65073 0.66036 0.68141 0.70244 Alpha virt. eigenvalues -- 0.70680 0.74192 0.76534 0.78152 0.80798 Alpha virt. eigenvalues -- 0.82760 0.84302 0.84762 0.85116 0.85584 Alpha virt. eigenvalues -- 0.85855 0.86208 0.89635 0.89793 0.90878 Alpha virt. eigenvalues -- 0.92195 0.92284 0.93073 0.93345 0.94223 Alpha virt. eigenvalues -- 0.95196 0.95926 0.98143 0.99312 1.00196 Alpha virt. eigenvalues -- 1.01115 1.02217 1.04774 1.06271 1.10325 Alpha virt. eigenvalues -- 1.14788 1.15489 1.16736 1.18087 1.23071 Alpha virt. eigenvalues -- 1.25255 1.30848 1.31449 1.34904 1.36143 Alpha virt. eigenvalues -- 1.38827 1.44186 1.45443 1.46462 1.47683 Alpha virt. eigenvalues -- 1.50701 1.53109 1.56133 1.62090 1.65786 Alpha virt. eigenvalues -- 1.66441 1.70774 1.73747 1.75366 1.77747 Alpha virt. eigenvalues -- 1.82349 1.84186 1.86398 1.86872 1.91332 Alpha virt. eigenvalues -- 1.91425 1.92469 1.94467 1.99069 2.01930 Alpha virt. eigenvalues -- 2.02115 2.05156 2.08080 2.08931 2.09683 Alpha virt. eigenvalues -- 2.12208 2.12879 2.16150 2.17034 2.19448 Alpha virt. eigenvalues -- 2.19645 2.23532 2.23958 2.26199 2.26898 Alpha virt. eigenvalues -- 2.27035 2.28313 2.31045 2.31338 2.33864 Alpha virt. eigenvalues -- 2.39194 2.39419 2.46419 2.50723 2.51911 Alpha virt. eigenvalues -- 2.59260 2.59300 2.61499 2.67546 2.67691 Alpha virt. eigenvalues -- 2.72995 2.73041 2.73823 2.77401 2.84957 Alpha virt. eigenvalues -- 2.88127 2.93217 3.03675 3.20829 3.42752 Alpha virt. eigenvalues -- 4.08007 4.10229 4.14661 4.18373 4.23773 Alpha virt. eigenvalues -- 4.32174 4.32305 4.34897 4.40853 4.47962 Alpha virt. eigenvalues -- 4.74466 4.79073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892394 0.246363 -0.040308 0.005289 -0.000095 0.000005 2 O 0.246363 8.230226 0.263544 -0.066543 0.003407 0.000070 3 C -0.040308 0.263544 4.669802 0.498226 -0.021790 -0.047863 4 C 0.005289 -0.066543 0.498226 4.827617 0.553117 -0.023935 5 C -0.000095 0.003407 -0.021790 0.553117 4.990220 0.501905 6 C 0.000005 0.000070 -0.047863 -0.023935 0.501905 4.897498 7 C 0.000217 0.003838 -0.003032 -0.032391 -0.024794 0.553663 8 C -0.008029 -0.064486 0.466287 -0.058051 -0.053337 -0.030173 9 H 0.007763 -0.008764 -0.043633 0.003127 0.000773 0.004571 10 H -0.000011 -0.000052 0.003308 0.000864 0.004575 -0.040561 11 H 0.000000 0.000002 0.000736 0.003927 -0.039734 0.357497 12 H 0.000003 -0.000052 0.006020 -0.041028 0.356792 -0.050492 13 C -0.000334 -0.000220 -0.056773 0.362086 -0.059440 0.007243 14 C 0.000003 0.000056 0.005266 -0.043014 -0.010306 0.000198 15 H 0.000000 0.000001 -0.000199 -0.006234 0.001257 0.000079 16 H 0.000000 0.000001 -0.000199 -0.006234 0.001257 0.000079 17 H 0.000000 -0.000001 -0.000050 0.004178 0.000500 -0.000006 18 C 0.000374 -0.010364 -0.006955 -0.045444 0.000729 -0.000151 19 H -0.000118 0.013006 0.001857 -0.009171 -0.000191 0.000020 20 H -0.000008 0.000204 0.000158 0.004915 -0.000059 0.000002 21 H -0.000018 0.000023 0.000361 -0.002896 0.000732 -0.000020 22 C 0.000374 -0.010364 -0.006955 -0.045444 0.000729 -0.000151 23 H -0.000118 0.013006 0.001857 -0.009171 -0.000191 0.000020 24 H -0.000018 0.000023 0.000361 -0.002896 0.000732 -0.000020 25 H -0.000008 0.000204 0.000158 0.004915 -0.000059 0.000002 26 H 0.385870 -0.034642 0.003348 0.000073 0.000006 0.000000 27 H 0.362743 -0.034635 -0.005013 -0.000337 -0.000015 -0.000006 28 H 0.362743 -0.034635 -0.005013 -0.000337 -0.000015 -0.000006 7 8 9 10 11 12 1 C 0.000217 -0.008029 0.007763 -0.000011 0.000000 0.000003 2 O 0.003838 -0.064486 -0.008764 -0.000052 0.000002 -0.000052 3 C -0.003032 0.466287 -0.043633 0.003308 0.000736 0.006020 4 C -0.032391 -0.058051 0.003127 0.000864 0.003927 -0.041028 5 C -0.024794 -0.053337 0.000773 0.004575 -0.039734 0.356792 6 C 0.553663 -0.030173 0.004571 -0.040561 0.357497 -0.050492 7 C 4.853952 0.509511 -0.039543 0.355923 -0.043936 0.005547 8 C 0.509511 5.097527 0.351052 -0.040565 0.005049 0.000275 9 H -0.039543 0.351052 0.600204 -0.005757 -0.000193 0.000015 10 H 0.355923 -0.040565 -0.005757 0.602282 -0.005205 -0.000212 11 H -0.043936 0.005049 -0.000193 -0.005205 0.606219 -0.005984 12 H 0.005547 0.000275 0.000015 -0.000212 -0.005984 0.607736 13 C -0.000323 0.007874 -0.000123 0.000010 -0.000131 -0.018501 14 C 0.000008 -0.000165 0.000001 0.000000 0.000001 0.008924 15 H -0.000006 0.000000 0.000000 0.000000 0.000002 0.001780 16 H -0.000006 0.000000 0.000000 0.000000 0.000002 0.001780 17 H 0.000000 0.000003 0.000000 0.000000 0.000000 -0.000096 18 C 0.000013 -0.000144 0.000000 0.000000 0.000002 0.000347 19 H -0.000013 0.000112 0.000005 0.000000 0.000000 -0.000014 20 H 0.000000 0.000005 0.000000 0.000000 0.000000 -0.000015 21 H -0.000014 0.000018 0.000001 0.000000 0.000001 -0.000021 22 C 0.000013 -0.000144 0.000000 0.000000 0.000002 0.000347 23 H -0.000013 0.000112 0.000005 0.000000 0.000000 -0.000014 24 H -0.000014 0.000018 0.000001 0.000000 0.000001 -0.000021 25 H 0.000000 0.000005 0.000000 0.000000 0.000000 -0.000015 26 H -0.000002 0.000245 -0.000004 0.000000 0.000000 0.000000 27 H -0.000095 0.005153 0.001245 0.000005 0.000000 0.000000 28 H -0.000095 0.005153 0.001245 0.000005 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000334 0.000003 0.000000 0.000000 0.000000 0.000374 2 O -0.000220 0.000056 0.000001 0.000001 -0.000001 -0.010364 3 C -0.056773 0.005266 -0.000199 -0.000199 -0.000050 -0.006955 4 C 0.362086 -0.043014 -0.006234 -0.006234 0.004178 -0.045444 5 C -0.059440 -0.010306 0.001257 0.001257 0.000500 0.000729 6 C 0.007243 0.000198 0.000079 0.000079 -0.000006 -0.000151 7 C -0.000323 0.000008 -0.000006 -0.000006 0.000000 0.000013 8 C 0.007874 -0.000165 0.000000 0.000000 0.000003 -0.000144 9 H -0.000123 0.000001 0.000000 0.000000 0.000000 0.000000 10 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000131 0.000001 0.000002 0.000002 0.000000 0.000002 12 H -0.018501 0.008924 0.001780 0.001780 -0.000096 0.000347 13 C 4.852097 0.374889 -0.024026 -0.024026 -0.028371 0.370165 14 C 0.374889 5.174362 0.362052 0.362052 0.365404 -0.065625 15 H -0.024026 0.362052 0.581674 -0.034436 -0.029946 0.006181 16 H -0.024026 0.362052 -0.034436 0.581674 -0.029946 -0.005444 17 H -0.028371 0.365404 -0.029946 -0.029946 0.581112 -0.005816 18 C 0.370165 -0.065625 0.006181 -0.005444 -0.005816 5.180160 19 H -0.024655 0.005459 -0.000192 -0.000040 0.000006 0.365381 20 H -0.030380 -0.005673 -0.000031 -0.000072 0.004569 0.360134 21 H -0.029276 -0.005421 -0.000058 0.004649 -0.000095 0.364767 22 C 0.370165 -0.065625 -0.005444 0.006181 -0.005816 -0.055999 23 H -0.024655 0.005459 -0.000040 -0.000192 0.000006 -0.004640 24 H -0.029276 -0.005421 0.004649 -0.000058 -0.000095 0.005636 25 H -0.030380 -0.005673 -0.000072 -0.000031 0.004569 -0.005056 26 H -0.000067 0.000000 0.000000 0.000000 0.000000 0.000089 27 H 0.000041 0.000000 0.000000 0.000000 0.000000 -0.000013 28 H 0.000041 0.000000 0.000000 0.000000 0.000000 -0.000022 19 20 21 22 23 24 1 C -0.000118 -0.000008 -0.000018 0.000374 -0.000118 -0.000018 2 O 0.013006 0.000204 0.000023 -0.010364 0.013006 0.000023 3 C 0.001857 0.000158 0.000361 -0.006955 0.001857 0.000361 4 C -0.009171 0.004915 -0.002896 -0.045444 -0.009171 -0.002896 5 C -0.000191 -0.000059 0.000732 0.000729 -0.000191 0.000732 6 C 0.000020 0.000002 -0.000020 -0.000151 0.000020 -0.000020 7 C -0.000013 0.000000 -0.000014 0.000013 -0.000013 -0.000014 8 C 0.000112 0.000005 0.000018 -0.000144 0.000112 0.000018 9 H 0.000005 0.000000 0.000001 0.000000 0.000005 0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000001 0.000002 0.000000 0.000001 12 H -0.000014 -0.000015 -0.000021 0.000347 -0.000014 -0.000021 13 C -0.024655 -0.030380 -0.029276 0.370165 -0.024655 -0.029276 14 C 0.005459 -0.005673 -0.005421 -0.065625 0.005459 -0.005421 15 H -0.000192 -0.000031 -0.000058 -0.005444 -0.000040 0.004649 16 H -0.000040 -0.000072 0.004649 0.006181 -0.000192 -0.000058 17 H 0.000006 0.004569 -0.000095 -0.005816 0.000006 -0.000095 18 C 0.365381 0.360134 0.364767 -0.055999 -0.004640 0.005636 19 H 0.543060 -0.028074 -0.028814 -0.004640 0.002401 -0.000028 20 H -0.028074 0.595366 -0.030722 -0.005056 0.000124 -0.000047 21 H -0.028814 -0.030722 0.583644 0.005636 -0.000028 -0.000195 22 C -0.004640 -0.005056 0.005636 5.180160 0.365381 0.364767 23 H 0.002401 0.000124 -0.000028 0.365381 0.543060 -0.028814 24 H -0.000028 -0.000047 -0.000195 0.364767 -0.028814 0.583644 25 H 0.000124 0.003853 -0.000047 0.360134 -0.028074 -0.030722 26 H -0.000094 -0.000002 -0.000001 0.000089 -0.000094 -0.000001 27 H -0.000073 0.000000 0.000004 -0.000022 0.000091 0.000000 28 H 0.000091 0.000000 0.000000 -0.000013 -0.000073 0.000004 25 26 27 28 1 C -0.000008 0.385870 0.362743 0.362743 2 O 0.000204 -0.034642 -0.034635 -0.034635 3 C 0.000158 0.003348 -0.005013 -0.005013 4 C 0.004915 0.000073 -0.000337 -0.000337 5 C -0.000059 0.000006 -0.000015 -0.000015 6 C 0.000002 0.000000 -0.000006 -0.000006 7 C 0.000000 -0.000002 -0.000095 -0.000095 8 C 0.000005 0.000245 0.005153 0.005153 9 H 0.000000 -0.000004 0.001245 0.001245 10 H 0.000000 0.000000 0.000005 0.000005 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.000015 0.000000 0.000000 0.000000 13 C -0.030380 -0.000067 0.000041 0.000041 14 C -0.005673 0.000000 0.000000 0.000000 15 H -0.000072 0.000000 0.000000 0.000000 16 H -0.000031 0.000000 0.000000 0.000000 17 H 0.004569 0.000000 0.000000 0.000000 18 C -0.005056 0.000089 -0.000013 -0.000022 19 H 0.000124 -0.000094 -0.000073 0.000091 20 H 0.003853 -0.000002 0.000000 0.000000 21 H -0.000047 -0.000001 0.000004 0.000000 22 C 0.360134 0.000089 -0.000022 -0.000013 23 H -0.028074 -0.000094 0.000091 -0.000073 24 H -0.030722 -0.000001 0.000000 0.000004 25 H 0.595366 -0.000002 0.000000 0.000000 26 H -0.000002 0.541306 -0.032137 -0.032137 27 H 0.000000 -0.032137 0.600297 -0.050158 28 H 0.000000 -0.032137 -0.050158 0.600297 Mulliken charges: 1 1 C -0.215074 2 O -0.509215 3 C 0.316493 4 C 0.124791 5 C -0.206707 6 C -0.129467 7 C -0.138406 8 C -0.193304 9 H 0.128012 10 H 0.125392 11 H 0.121745 12 H 0.126902 13 C 0.036347 14 C -0.457213 15 H 0.143008 16 H 0.143008 17 H 0.139892 18 C -0.448302 19 H 0.164595 20 H 0.130809 21 H 0.137792 22 C -0.448302 23 H 0.164595 24 H 0.137792 25 H 0.130809 26 H 0.168157 27 H 0.152926 28 H 0.152926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258934 2 O -0.509215 3 C 0.316493 4 C 0.124791 5 C -0.079805 6 C -0.007722 7 C -0.013014 8 C -0.065292 13 C 0.036347 14 C -0.031303 18 C -0.015107 22 C -0.015107 APT charges: 1 1 C 0.559424 2 O -0.838479 3 C 0.484520 4 C -0.073539 5 C 0.005871 6 C -0.095179 7 C 0.036932 8 C -0.134907 9 H 0.028685 10 H 0.008917 11 H 0.006896 12 H 0.031909 13 C 0.181382 14 C 0.043722 15 H -0.023119 16 H -0.023119 17 H -0.025870 18 C 0.023470 19 H 0.016793 20 H -0.043818 21 H -0.025793 22 C 0.023470 23 H 0.016793 24 H -0.025793 25 H -0.043818 26 H -0.010197 27 H -0.052576 28 H -0.052576 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.444074 2 O -0.838479 3 C 0.484520 4 C -0.073539 5 C 0.037779 6 C -0.088283 7 C 0.045849 8 C -0.106222 13 C 0.181382 14 C -0.028385 18 C -0.029348 22 C -0.029348 Electronic spatial extent (au): = 2141.6450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0878 Y= 0.9471 Z= 0.0000 Tot= 1.4423 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0223 YY= -69.4351 ZZ= -76.5338 XY= 3.5300 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6414 YY= 1.2286 ZZ= -5.8701 XY= 3.5300 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.9662 YYY= 14.9630 ZZZ= 0.0000 XYY= 6.7848 XXY= 13.8725 XXZ= 0.0000 XZZ= 5.5144 YZZ= -2.4008 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1009.5000 YYYY= -1475.9466 ZZZZ= -268.2802 XXXY= -17.5087 XXXZ= 0.0000 YYYX= -37.3355 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -424.4916 XXZZ= -235.7574 YYZZ= -317.6076 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.6136 N-N= 7.243110388359D+02 E-N=-2.617595001473D+03 KE= 4.991348897701D+02 Symmetry A' KE= 4.430057567152D+02 Symmetry A" KE= 5.612913305495D+01 Exact polarizability: 133.909 -2.791 140.203 0.000 0.000 73.804 Approx polarizability: 206.944 -6.834 203.978 0.000 0.000 106.489 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -16.6837 -7.0999 -0.0003 0.0003 0.0008 14.0483 Low frequencies --- 66.7976 95.3568 112.3476 Diagonal vibrational polarizability: 8.5722836 3.5667304 19.8061794 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 -- 66.5484 95.3531 112.3193 Red. masses -- 2.6880 3.4931 3.1100 Frc consts -- 0.0070 0.0187 0.0231 IR Inten -- 0.8834 3.2661 0.4514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.23 0.00 0.00 -0.18 0.00 0.00 0.01 2 8 0.00 0.00 -0.02 0.00 0.00 0.24 0.00 0.00 0.11 3 6 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.12 5 6 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 0.20 6 6 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 0.00 0.07 7 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.19 8 6 0.00 0.00 -0.05 0.00 0.00 0.12 0.00 0.00 -0.20 9 1 0.00 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 -0.35 10 1 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 -0.35 11 1 0.00 0.00 -0.06 0.00 0.00 -0.30 0.00 0.00 0.12 12 1 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.34 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 14 6 0.00 0.00 0.16 0.00 0.00 0.08 0.00 0.00 -0.09 15 1 0.09 0.03 0.21 0.03 0.02 0.10 -0.01 -0.12 -0.07 16 1 -0.09 -0.03 0.21 -0.03 -0.02 0.10 0.01 0.12 -0.07 17 1 0.00 0.00 0.17 0.00 0.00 0.09 0.00 0.00 -0.22 18 6 -0.15 0.01 -0.10 -0.08 0.07 -0.06 0.01 0.13 -0.02 19 1 -0.17 0.05 -0.23 -0.10 0.10 -0.11 0.03 0.11 0.06 20 1 -0.10 0.02 -0.11 -0.05 0.07 -0.12 -0.02 0.13 -0.15 21 1 -0.27 -0.02 -0.03 -0.16 0.10 -0.01 0.03 0.26 0.00 22 6 0.15 -0.01 -0.10 0.08 -0.07 -0.06 -0.01 -0.13 -0.02 23 1 0.17 -0.05 -0.23 0.10 -0.10 -0.11 -0.03 -0.11 0.06 24 1 0.27 0.02 -0.03 0.16 -0.10 -0.01 -0.03 -0.26 0.00 25 1 0.10 -0.02 -0.11 0.05 -0.07 -0.12 0.02 -0.13 -0.15 26 1 0.00 0.00 0.32 0.00 0.00 -0.28 0.00 0.00 0.18 27 1 0.15 0.08 0.28 -0.22 -0.16 -0.30 0.06 -0.16 -0.10 28 1 -0.15 -0.08 0.28 0.22 0.16 -0.30 -0.06 0.16 -0.10 4 5 6 A' A" A" Frequencies -- 189.3290 209.7824 243.7089 Red. masses -- 3.5312 1.3260 1.4668 Frc consts -- 0.0746 0.0344 0.0513 IR Inten -- 0.7732 0.1416 0.1778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.29 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.12 0.11 0.00 0.00 0.00 0.09 0.00 0.00 0.09 3 6 0.07 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 4 6 0.08 -0.03 0.00 0.00 0.00 -0.05 0.00 0.00 -0.07 5 6 0.08 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 6 6 0.04 -0.04 0.00 0.00 0.00 0.07 0.00 0.00 0.07 7 6 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.05 8 6 0.01 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 9 1 -0.01 0.02 0.00 0.00 0.00 -0.06 0.00 0.00 -0.09 10 1 0.00 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 0.10 11 1 0.03 -0.07 0.00 0.00 0.00 0.13 0.00 0.00 0.15 12 1 0.08 -0.03 0.00 0.00 0.00 0.03 0.00 0.00 -0.06 13 6 -0.05 -0.06 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 14 6 -0.14 0.06 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 15 1 -0.12 0.12 0.00 0.05 -0.07 0.03 -0.03 0.14 -0.02 16 1 -0.12 0.12 0.00 -0.05 0.07 0.03 0.03 -0.14 -0.02 17 1 -0.24 0.04 0.00 0.00 0.00 -0.13 0.00 0.00 0.21 18 6 -0.08 -0.15 0.02 0.01 -0.05 -0.02 -0.01 -0.06 -0.03 19 1 -0.03 -0.25 0.04 -0.13 0.20 -0.20 0.11 -0.27 0.09 20 1 -0.19 -0.17 0.02 0.30 -0.01 0.20 -0.25 -0.10 -0.11 21 1 -0.03 -0.10 0.00 -0.14 -0.41 -0.03 0.11 0.15 -0.04 22 6 -0.08 -0.15 -0.02 -0.01 0.05 -0.02 0.01 0.06 -0.03 23 1 -0.03 -0.25 -0.04 0.13 -0.20 -0.20 -0.11 0.27 0.09 24 1 -0.03 -0.10 0.00 0.14 0.41 -0.03 -0.11 -0.15 -0.04 25 1 -0.19 -0.17 -0.02 -0.30 0.01 0.20 0.25 0.10 -0.11 26 1 0.08 0.43 0.00 0.00 0.00 0.13 0.00 0.00 0.35 27 1 -0.11 0.28 0.00 0.03 -0.15 -0.11 0.14 -0.28 -0.20 28 1 -0.11 0.28 0.00 -0.03 0.15 -0.11 -0.14 0.28 -0.20 7 8 9 A' A' A" Frequencies -- 256.1052 288.0125 295.5352 Red. masses -- 1.1669 2.2192 1.4538 Frc consts -- 0.0451 0.1085 0.0748 IR Inten -- 0.4884 0.3957 0.6769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.02 -0.08 0.00 0.00 0.00 0.02 2 8 -0.02 0.00 0.00 -0.06 0.03 0.00 0.00 0.00 0.10 3 6 -0.01 0.02 0.00 -0.03 0.07 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.01 0.03 0.00 0.00 0.00 -0.04 5 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.05 6 6 -0.02 -0.01 0.00 -0.03 0.03 0.00 0.00 0.00 0.06 7 6 -0.03 0.00 0.00 -0.05 0.06 0.00 0.00 0.00 -0.05 8 6 -0.02 0.02 0.00 -0.04 0.08 0.00 0.00 0.00 -0.05 9 1 -0.03 0.02 0.00 -0.04 0.07 0.00 0.00 0.00 -0.01 10 1 -0.05 0.00 0.00 -0.08 0.06 0.00 0.00 0.00 -0.09 11 1 -0.03 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.12 12 1 0.00 -0.01 0.00 -0.01 0.04 0.00 0.00 0.00 0.09 13 6 0.02 0.01 0.00 0.04 0.01 0.00 0.00 0.00 -0.04 14 6 0.00 0.06 0.00 -0.02 0.10 0.00 0.00 0.00 -0.01 15 1 0.00 0.09 0.00 0.00 0.16 0.00 -0.01 0.05 -0.03 16 1 0.00 0.09 0.00 0.00 0.16 0.00 0.01 -0.05 -0.03 17 1 -0.05 0.05 0.00 -0.11 0.08 0.00 0.00 0.00 0.06 18 6 0.04 -0.02 0.02 0.08 -0.14 0.07 -0.01 -0.07 -0.03 19 1 0.21 -0.32 0.23 0.02 -0.03 -0.03 0.04 -0.16 -0.01 20 1 -0.31 -0.07 -0.15 0.22 -0.12 0.34 -0.11 -0.09 -0.01 21 1 0.24 0.32 -0.01 0.06 -0.44 0.00 0.04 -0.03 -0.05 22 6 0.04 -0.02 -0.02 0.08 -0.14 -0.07 0.01 0.07 -0.03 23 1 0.21 -0.32 -0.23 0.02 -0.03 0.03 -0.04 0.16 -0.01 24 1 0.24 0.32 0.01 0.06 -0.44 0.00 -0.04 0.03 -0.05 25 1 -0.31 -0.07 0.15 0.22 -0.12 -0.34 0.11 0.09 -0.01 26 1 -0.02 -0.07 0.00 -0.04 -0.17 0.00 0.00 0.00 -0.54 27 1 0.02 -0.04 0.00 0.08 -0.08 0.00 -0.32 0.31 0.25 28 1 0.02 -0.04 0.00 0.08 -0.08 0.00 0.32 -0.31 0.25 10 11 12 A' A" A" Frequencies -- 304.3386 342.1026 351.1717 Red. masses -- 3.2629 2.4039 1.1026 Frc consts -- 0.1781 0.1658 0.0801 IR Inten -- 0.3966 0.3486 0.0325 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.10 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.07 0.05 0.00 0.00 0.00 -0.05 0.00 0.00 -0.02 3 6 0.06 0.06 0.00 0.00 0.00 0.10 0.00 0.00 0.03 4 6 0.09 0.02 0.00 0.00 0.00 0.06 0.00 0.00 0.04 5 6 0.05 -0.11 0.00 0.00 0.00 0.15 0.00 0.00 0.04 6 6 -0.08 -0.16 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 7 6 -0.13 -0.09 0.00 0.00 0.00 -0.09 0.00 0.00 -0.02 8 6 -0.07 0.03 0.00 0.00 0.00 0.15 0.00 0.00 0.01 9 1 -0.12 0.10 0.00 0.00 0.00 0.18 0.00 0.00 -0.01 10 1 -0.22 -0.11 0.00 0.00 0.00 -0.26 0.00 0.00 -0.06 11 1 -0.10 -0.24 0.00 0.00 0.00 -0.20 0.00 0.00 -0.03 12 1 0.12 -0.18 0.00 0.00 0.00 0.24 0.00 0.00 0.01 13 6 0.01 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 14 6 -0.04 0.14 0.00 0.00 0.00 -0.10 0.00 0.00 -0.05 15 1 -0.03 0.17 0.00 0.03 -0.19 -0.04 -0.31 0.36 -0.34 16 1 -0.03 0.17 0.00 -0.03 0.19 -0.04 0.31 -0.36 -0.34 17 1 -0.12 0.12 0.00 0.00 0.00 -0.35 0.00 0.00 0.48 18 6 -0.08 0.05 -0.05 -0.05 -0.13 -0.02 -0.02 0.00 0.00 19 1 -0.12 0.11 -0.17 0.03 -0.28 -0.07 -0.06 0.06 -0.08 20 1 -0.02 0.06 -0.07 -0.21 -0.16 0.05 0.04 0.01 0.04 21 1 -0.20 0.01 0.01 -0.02 -0.12 -0.03 -0.09 -0.09 0.01 22 6 -0.08 0.05 0.05 0.05 0.13 -0.02 0.02 0.00 0.00 23 1 -0.12 0.11 0.17 -0.03 0.28 -0.07 0.06 -0.06 -0.08 24 1 -0.20 0.01 -0.01 0.02 0.12 -0.03 0.09 0.09 0.01 25 1 -0.02 0.06 0.07 0.21 0.16 0.05 -0.04 -0.01 0.04 26 1 0.11 -0.25 0.00 0.00 0.00 0.23 0.00 0.00 0.03 27 1 0.31 -0.10 0.00 0.13 -0.13 -0.10 0.02 -0.01 -0.01 28 1 0.31 -0.10 0.00 -0.13 0.13 -0.10 -0.02 0.01 -0.01 13 14 15 A' A' A" Frequencies -- 357.7735 401.6741 406.6794 Red. masses -- 2.9860 2.7180 2.3864 Frc consts -- 0.2252 0.2584 0.2325 IR Inten -- 1.2811 1.0387 0.0058 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 0.00 -0.14 -0.02 0.00 0.00 0.00 0.00 2 8 0.01 0.12 0.00 -0.08 -0.05 0.00 0.00 0.00 -0.02 3 6 0.00 0.10 0.00 -0.02 0.04 0.00 0.00 0.00 0.02 4 6 0.01 0.03 0.00 0.05 0.02 0.00 0.00 0.00 -0.05 5 6 0.01 0.06 0.00 0.05 -0.01 0.00 0.00 0.00 0.12 6 6 -0.01 0.07 0.00 0.04 -0.01 0.00 0.00 0.00 -0.01 7 6 -0.04 0.10 0.00 0.01 0.03 0.00 0.00 0.00 -0.09 8 6 -0.03 0.11 0.00 0.02 0.06 0.00 0.00 0.00 0.11 9 1 -0.01 0.09 0.00 0.01 0.06 0.00 0.00 0.00 0.17 10 1 -0.06 0.10 0.00 -0.03 0.03 0.00 0.00 0.00 -0.21 11 1 -0.02 0.04 0.00 0.04 -0.03 0.00 0.00 0.00 -0.05 12 1 0.02 0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.20 13 6 -0.03 -0.04 0.00 0.15 0.02 0.00 0.00 0.00 -0.13 14 6 0.07 -0.26 0.00 0.15 0.08 0.00 0.00 0.00 0.15 15 1 0.03 -0.40 0.00 0.16 0.10 0.00 0.17 0.24 0.22 16 1 0.03 -0.40 0.00 0.16 0.10 0.00 -0.17 -0.24 0.22 17 1 0.31 -0.20 0.00 0.11 0.07 0.00 0.00 0.00 0.42 18 6 -0.07 -0.08 -0.02 -0.06 -0.07 -0.13 0.14 0.02 -0.07 19 1 -0.02 -0.18 -0.02 -0.02 -0.17 -0.40 0.11 0.09 0.06 20 1 -0.20 -0.10 -0.06 -0.19 -0.09 -0.16 0.22 0.03 -0.04 21 1 -0.06 0.02 0.00 -0.27 -0.03 0.01 0.24 -0.03 -0.15 22 6 -0.07 -0.08 0.02 -0.06 -0.07 0.13 -0.14 -0.02 -0.07 23 1 -0.02 -0.18 0.02 -0.02 -0.17 0.40 -0.11 -0.09 0.06 24 1 -0.06 0.02 0.00 -0.27 -0.03 -0.01 -0.24 0.03 -0.15 25 1 -0.20 -0.10 0.06 -0.19 -0.09 0.16 -0.22 -0.03 -0.04 26 1 0.04 -0.18 0.00 -0.10 0.05 0.00 0.00 0.00 0.07 27 1 0.25 -0.03 0.00 -0.19 -0.01 0.00 0.04 -0.04 -0.03 28 1 0.25 -0.03 0.00 -0.19 -0.01 0.00 -0.04 0.04 -0.03 16 17 18 A" A' A' Frequencies -- 510.8812 522.7897 535.9828 Red. masses -- 3.1949 3.8463 3.3320 Frc consts -- 0.4913 0.6194 0.5640 IR Inten -- 2.6658 3.0865 0.4852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.08 0.05 0.00 -0.13 -0.04 0.00 2 8 0.00 0.00 -0.08 0.15 -0.10 0.00 -0.03 -0.09 0.00 3 6 0.00 0.00 0.30 0.08 -0.09 0.00 0.07 0.11 0.00 4 6 0.00 0.00 0.20 -0.08 0.10 0.00 0.09 0.10 0.00 5 6 0.00 0.00 -0.14 -0.15 0.08 0.00 0.10 -0.08 0.00 6 6 0.00 0.00 0.10 -0.18 0.08 0.00 0.06 -0.13 0.00 7 6 0.00 0.00 0.01 -0.04 -0.09 0.00 0.00 -0.06 0.00 8 6 0.00 0.00 -0.10 -0.03 -0.13 0.00 0.08 0.13 0.00 9 1 0.00 0.00 -0.57 -0.09 -0.05 0.00 0.00 0.22 0.00 10 1 0.00 0.00 -0.19 0.11 -0.06 0.00 -0.15 -0.09 0.00 11 1 0.00 0.00 0.02 -0.15 0.17 0.00 0.05 -0.16 0.00 12 1 0.00 0.00 -0.57 -0.09 0.01 0.00 0.18 -0.18 0.00 13 6 0.00 0.00 -0.06 0.02 0.18 0.00 -0.09 0.15 0.00 14 6 0.00 0.00 0.02 0.18 0.06 0.00 0.01 -0.05 0.00 15 1 0.10 0.02 0.08 0.15 -0.06 0.00 -0.05 -0.24 0.01 16 1 -0.10 -0.02 0.08 0.15 -0.06 0.00 -0.05 -0.24 -0.01 17 1 0.00 0.00 0.00 0.37 0.10 0.00 0.32 0.02 0.00 18 6 0.05 -0.04 -0.05 -0.04 -0.03 0.05 -0.06 0.03 0.14 19 1 0.06 -0.07 -0.03 0.04 -0.21 -0.09 -0.03 -0.03 0.17 20 1 0.02 -0.05 0.03 -0.23 -0.06 0.27 -0.11 0.03 0.30 21 1 0.10 -0.09 -0.10 -0.04 -0.15 0.01 0.04 -0.07 0.04 22 6 -0.05 0.04 -0.05 -0.04 -0.03 -0.05 -0.06 0.03 -0.14 23 1 -0.06 0.07 -0.03 0.04 -0.21 0.09 -0.03 -0.03 -0.17 24 1 -0.10 0.09 -0.10 -0.04 -0.15 -0.01 0.04 -0.07 -0.04 25 1 -0.02 0.05 0.03 -0.23 -0.06 -0.27 -0.11 0.03 -0.30 26 1 0.00 0.00 -0.02 0.16 0.17 0.00 -0.05 0.08 0.00 27 1 0.04 0.04 0.02 -0.01 0.05 0.00 -0.22 -0.04 0.00 28 1 -0.04 -0.04 0.02 -0.01 0.05 0.00 -0.22 -0.04 0.00 19 20 21 A" A' A' Frequencies -- 578.9818 601.6021 696.8601 Red. masses -- 3.8757 4.9532 4.7440 Frc consts -- 0.7655 1.0562 1.3573 IR Inten -- 0.4831 2.9673 2.0756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.06 0.04 0.00 -0.01 -0.02 0.00 2 8 0.00 0.00 0.05 -0.12 0.24 0.00 -0.07 0.09 0.00 3 6 0.00 0.00 -0.09 -0.13 0.01 0.00 -0.09 -0.15 0.00 4 6 0.00 0.00 0.21 -0.15 -0.03 0.00 0.10 -0.15 0.00 5 6 0.00 0.00 0.16 -0.19 -0.16 0.00 0.25 0.05 0.00 6 6 0.00 0.00 -0.26 0.14 -0.11 0.00 0.10 0.03 0.00 7 6 0.00 0.00 0.26 0.19 -0.15 0.00 -0.04 0.14 0.00 8 6 0.00 0.00 -0.18 0.16 -0.03 0.00 -0.20 -0.21 0.00 9 1 0.00 0.00 -0.20 0.25 -0.14 0.00 -0.04 -0.39 0.00 10 1 0.00 0.00 0.55 0.10 -0.17 0.00 0.11 0.16 0.00 11 1 0.00 0.00 -0.50 0.23 0.13 0.00 0.01 -0.25 0.00 12 1 0.00 0.00 0.16 -0.26 -0.07 0.00 0.21 0.11 0.00 13 6 0.00 0.00 -0.05 0.01 0.09 0.00 -0.01 0.05 0.00 14 6 0.00 0.00 0.01 0.10 0.07 0.00 0.14 0.07 0.00 15 1 0.05 0.05 0.03 0.09 0.04 0.00 0.13 0.03 0.00 16 1 -0.05 -0.05 0.03 0.09 0.04 0.00 0.13 0.03 0.00 17 1 0.00 0.00 0.07 0.15 0.09 0.00 0.24 0.10 0.00 18 6 0.04 -0.04 -0.06 -0.04 0.00 0.04 -0.08 0.04 0.13 19 1 0.07 -0.08 -0.05 0.00 -0.10 -0.02 -0.07 0.00 0.11 20 1 0.02 -0.04 0.04 -0.14 -0.02 0.16 -0.13 0.04 0.20 21 1 0.09 -0.10 -0.11 -0.04 -0.06 0.03 -0.08 0.01 0.12 22 6 -0.04 0.04 -0.06 -0.04 0.00 -0.04 -0.08 0.04 -0.13 23 1 -0.07 0.08 -0.05 0.00 -0.10 0.02 -0.07 0.00 -0.11 24 1 -0.09 0.10 -0.11 -0.04 -0.06 -0.03 -0.08 0.01 -0.12 25 1 -0.02 0.04 0.04 -0.14 -0.02 -0.16 -0.13 0.04 -0.20 26 1 0.00 0.00 -0.05 -0.13 -0.25 0.00 -0.11 -0.16 0.00 27 1 -0.04 0.01 0.02 0.28 0.04 -0.01 0.10 -0.02 0.00 28 1 0.04 -0.01 0.02 0.28 0.04 0.01 0.10 -0.02 0.00 22 23 24 A" A" A' Frequencies -- 756.3513 766.4893 802.7951 Red. masses -- 3.5409 1.3018 4.4958 Frc consts -- 1.1935 0.4506 1.7071 IR Inten -- 0.0250 50.0529 11.2549 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 -0.10 -0.04 0.00 2 8 0.00 0.00 0.03 0.00 0.00 0.02 -0.12 0.17 0.00 3 6 0.00 0.00 -0.26 0.00 0.00 -0.11 0.06 -0.01 0.00 4 6 0.00 0.00 0.33 0.00 0.00 -0.01 0.11 0.12 0.00 5 6 0.00 0.00 -0.10 0.00 0.00 0.03 0.15 0.15 0.00 6 6 0.00 0.00 0.12 0.00 0.00 0.08 -0.16 0.05 0.00 7 6 0.00 0.00 -0.15 0.00 0.00 0.06 0.06 -0.24 0.00 8 6 0.00 0.00 0.05 0.00 0.00 0.06 0.03 -0.17 0.00 9 1 0.00 0.00 0.71 0.00 0.00 -0.34 -0.04 -0.10 0.00 10 1 0.00 0.00 0.20 0.00 0.00 -0.56 0.33 -0.20 0.00 11 1 0.00 0.00 0.12 0.00 0.00 -0.65 -0.14 0.09 0.00 12 1 0.00 0.00 -0.39 0.00 0.00 -0.36 0.32 -0.06 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.10 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.05 0.00 15 1 0.03 0.00 0.02 0.01 0.00 0.00 -0.17 -0.19 0.00 16 1 -0.03 0.00 0.02 -0.01 0.00 0.00 -0.17 -0.19 0.00 17 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.09 0.00 0.00 18 6 0.03 -0.02 -0.04 0.00 0.00 0.01 0.05 -0.01 -0.10 19 1 0.05 -0.07 -0.06 -0.01 0.01 0.01 0.09 -0.08 -0.13 20 1 -0.02 -0.02 0.06 0.00 0.00 0.00 0.01 -0.02 0.01 21 1 0.05 -0.08 -0.07 -0.01 0.01 0.01 0.10 -0.08 -0.14 22 6 -0.03 0.02 -0.04 0.00 0.00 0.01 0.05 -0.01 0.10 23 1 -0.05 0.07 -0.06 0.01 -0.01 0.01 0.09 -0.08 0.13 24 1 -0.05 0.08 -0.07 0.01 -0.01 0.01 0.10 -0.08 0.14 25 1 0.02 0.02 0.06 0.00 0.00 0.00 0.01 -0.02 -0.01 26 1 0.00 0.00 0.03 0.00 0.00 -0.03 -0.24 -0.25 0.00 27 1 -0.01 -0.02 -0.01 -0.01 0.01 0.01 0.05 -0.04 0.00 28 1 0.01 0.02 -0.01 0.01 -0.01 0.01 0.05 -0.04 0.00 25 26 27 A' A" A" Frequencies -- 853.9262 859.3651 932.7164 Red. masses -- 2.8333 1.4773 1.4692 Frc consts -- 1.2173 0.6428 0.7531 IR Inten -- 1.0427 1.4713 0.5806 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.03 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 3 6 -0.05 -0.04 0.00 0.00 0.00 0.08 0.00 0.00 0.02 4 6 -0.04 -0.01 0.00 0.00 0.00 -0.07 0.00 0.00 0.03 5 6 -0.01 -0.07 0.00 0.00 0.00 0.08 0.00 0.00 -0.11 6 6 0.14 -0.06 0.00 0.00 0.00 0.06 0.00 0.00 0.04 7 6 -0.02 0.13 0.00 0.00 0.00 -0.01 0.00 0.00 0.08 8 6 -0.08 -0.03 0.00 0.00 0.00 -0.14 0.00 0.00 -0.06 9 1 0.01 -0.15 0.00 0.00 0.00 0.74 0.00 0.00 0.36 10 1 -0.11 0.11 0.00 0.00 0.00 0.14 0.00 0.00 -0.50 11 1 0.11 -0.16 0.00 0.00 0.00 -0.47 0.00 0.00 -0.17 12 1 -0.06 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 0.63 13 6 -0.05 0.20 0.00 0.00 0.00 -0.01 0.00 0.00 0.08 14 6 -0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 15 1 -0.19 -0.24 0.01 0.01 0.00 0.00 -0.15 -0.09 -0.05 16 1 -0.19 -0.24 -0.01 -0.01 0.00 0.00 0.15 0.09 -0.05 17 1 0.22 0.07 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 18 6 0.07 0.01 -0.13 -0.01 0.00 0.01 0.05 -0.03 -0.04 19 1 0.16 -0.17 -0.19 -0.02 0.02 0.02 0.03 0.01 -0.10 20 1 -0.10 -0.01 0.18 0.00 0.01 -0.01 0.06 -0.03 -0.14 21 1 0.16 -0.18 -0.24 -0.01 0.02 0.02 -0.04 0.04 0.03 22 6 0.07 0.01 0.13 0.01 0.00 0.01 -0.05 0.03 -0.04 23 1 0.16 -0.17 0.19 0.02 -0.02 0.02 -0.03 -0.01 -0.10 24 1 0.16 -0.18 0.24 0.01 -0.02 0.02 0.04 -0.04 0.03 25 1 -0.10 -0.01 -0.18 0.00 -0.01 -0.01 -0.06 0.03 -0.14 26 1 0.07 0.05 0.00 0.00 0.00 0.04 0.00 0.00 0.01 27 1 0.03 0.02 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 28 1 0.03 0.02 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 28 29 30 A" A' A" Frequencies -- 942.9091 943.2497 970.0697 Red. masses -- 1.6322 1.7896 1.2414 Frc consts -- 0.8550 0.9381 0.6883 IR Inten -- 1.4014 2.1529 0.0318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.06 -0.01 -0.01 0.00 0.00 0.00 0.06 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.10 7 6 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 0.00 0.08 8 6 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.03 9 1 0.00 0.00 -0.20 0.00 -0.02 0.00 0.00 0.00 0.25 10 1 0.00 0.00 0.32 0.02 0.01 0.00 0.00 0.00 -0.57 11 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.61 12 1 0.00 0.00 -0.35 -0.02 0.01 0.00 0.00 0.00 -0.45 13 6 0.00 0.00 0.13 0.16 0.03 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.07 -0.10 -0.12 0.00 0.00 0.00 0.01 15 1 -0.29 -0.17 -0.09 -0.06 0.10 -0.02 -0.02 -0.01 -0.01 16 1 0.29 0.17 -0.09 -0.06 0.10 0.02 0.02 0.01 -0.01 17 1 0.00 0.00 -0.14 -0.45 -0.20 0.00 0.00 0.00 -0.03 18 6 0.08 -0.06 -0.05 0.03 0.06 0.08 0.00 0.00 0.00 19 1 0.01 0.06 -0.15 0.12 -0.15 -0.32 0.00 0.01 0.00 20 1 0.14 -0.05 -0.35 -0.23 0.02 0.16 0.01 0.00 -0.03 21 1 -0.11 0.13 0.12 -0.24 -0.01 0.23 -0.01 0.01 0.01 22 6 -0.08 0.06 -0.05 0.03 0.06 -0.08 0.00 0.00 0.00 23 1 -0.01 -0.06 -0.15 0.12 -0.15 0.32 0.00 -0.01 0.00 24 1 0.11 -0.13 0.12 -0.24 -0.01 -0.23 0.01 -0.01 0.01 25 1 -0.14 0.05 -0.35 -0.23 0.02 -0.16 -0.01 0.00 -0.03 26 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 27 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A" A' A" Frequencies -- 973.9438 1052.2713 1065.3073 Red. masses -- 1.1935 1.5211 1.3797 Frc consts -- 0.6670 0.9923 0.9225 IR Inten -- 0.0927 0.6758 0.0435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.04 0.02 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.00 -0.06 -0.06 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.06 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.03 -0.08 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 -0.01 0.12 0.08 0.00 0.00 0.00 0.01 11 1 0.00 0.00 0.01 0.00 0.08 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.02 -0.12 0.00 0.00 0.00 -0.07 13 6 0.00 0.00 0.01 0.07 0.01 0.00 0.00 0.00 0.07 14 6 0.00 0.00 -0.07 -0.09 0.08 0.00 0.00 0.00 0.06 15 1 0.32 0.17 0.11 -0.16 -0.32 0.04 -0.20 -0.11 -0.05 16 1 -0.32 -0.17 0.11 -0.16 -0.32 -0.04 0.20 0.11 -0.05 17 1 0.00 0.00 0.15 0.45 0.19 0.00 0.00 0.00 -0.08 18 6 0.07 0.01 0.03 0.03 -0.04 0.05 0.04 0.09 -0.04 19 1 0.09 -0.09 -0.38 -0.05 0.10 -0.06 0.20 -0.25 -0.26 20 1 -0.13 -0.02 -0.09 0.09 -0.03 -0.25 -0.26 0.04 0.36 21 1 -0.28 0.06 0.27 -0.17 0.16 0.24 0.02 -0.21 -0.11 22 6 -0.07 -0.01 0.03 0.03 -0.04 -0.05 -0.04 -0.09 -0.04 23 1 -0.09 0.09 -0.38 -0.05 0.10 0.06 -0.20 0.25 -0.26 24 1 0.28 -0.06 0.27 -0.17 0.16 -0.24 -0.02 0.21 -0.11 25 1 0.13 0.02 -0.09 0.09 -0.03 0.25 0.26 -0.04 0.36 26 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 34 35 36 A' A' A' Frequencies -- 1069.8968 1087.3825 1123.9497 Red. masses -- 5.3320 3.1465 2.3390 Frc consts -- 3.5961 2.1920 1.7409 IR Inten -- 36.9342 16.5282 38.8105 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.22 0.00 0.03 0.00 0.00 0.07 0.08 0.00 2 8 -0.21 -0.22 0.00 -0.01 -0.02 0.00 -0.09 -0.07 0.00 3 6 -0.23 0.01 0.00 0.02 0.05 0.00 0.00 0.04 0.00 4 6 -0.04 -0.06 0.00 -0.03 0.18 0.00 0.04 0.21 0.00 5 6 0.16 0.14 0.00 -0.02 0.11 0.00 -0.03 -0.10 0.00 6 6 -0.05 0.00 0.00 0.26 -0.04 0.00 -0.02 -0.03 0.00 7 6 0.02 -0.15 0.00 -0.01 -0.14 0.00 0.04 0.11 0.00 8 6 0.07 0.09 0.00 -0.21 -0.08 0.00 -0.03 -0.10 0.00 9 1 0.10 0.05 0.00 -0.45 0.18 0.00 0.16 -0.32 0.00 10 1 -0.13 -0.17 0.00 -0.20 -0.20 0.00 0.41 0.17 0.00 11 1 -0.08 -0.12 0.00 0.37 0.23 0.00 -0.06 -0.11 0.00 12 1 0.17 0.14 0.00 -0.19 0.31 0.00 0.24 -0.42 0.00 13 6 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.00 14 6 -0.05 0.05 0.00 0.01 -0.03 0.00 0.03 -0.06 0.00 15 1 -0.10 -0.20 0.02 0.01 0.04 -0.01 0.06 0.15 -0.02 16 1 -0.10 -0.20 -0.02 0.01 0.04 0.01 0.06 0.15 0.02 17 1 0.30 0.13 0.00 -0.08 -0.05 0.00 -0.32 -0.14 0.00 18 6 0.03 -0.01 0.03 0.00 -0.04 0.02 -0.03 -0.03 -0.01 19 1 0.00 0.03 -0.08 -0.06 0.08 0.03 -0.07 0.07 0.13 20 1 -0.01 -0.02 -0.09 0.10 -0.03 -0.19 0.11 -0.01 -0.08 21 1 -0.12 0.07 0.14 -0.05 0.09 0.09 0.08 0.03 -0.06 22 6 0.03 -0.01 -0.03 0.00 -0.04 -0.02 -0.03 -0.03 0.01 23 1 0.00 0.03 0.08 -0.06 0.08 -0.03 -0.07 0.07 -0.13 24 1 -0.12 0.07 -0.14 -0.05 0.09 -0.09 0.08 0.03 0.06 25 1 -0.01 -0.02 0.09 0.10 -0.03 0.19 0.11 -0.01 0.08 26 1 0.21 0.16 0.00 0.06 0.04 0.00 0.00 -0.01 0.00 27 1 0.19 0.16 -0.02 -0.04 0.00 0.01 0.08 0.05 -0.02 28 1 0.19 0.16 0.02 -0.04 0.00 -0.01 0.08 0.05 0.02 37 38 39 A' A" A' Frequencies -- 1169.1468 1184.9782 1201.6358 Red. masses -- 1.6111 1.2694 1.1080 Frc consts -- 1.2975 1.0502 0.9426 IR Inten -- 9.0495 0.7451 0.5828 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.00 0.00 0.00 -0.14 0.02 -0.03 0.00 2 8 -0.04 -0.02 0.00 0.00 0.00 0.06 0.00 0.02 0.00 3 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.02 0.00 4 6 0.07 -0.09 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 5 6 -0.01 -0.10 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 6 6 -0.01 0.08 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 7 6 0.04 -0.03 0.00 0.00 0.00 0.00 0.05 0.00 0.00 8 6 -0.09 0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 9 1 -0.31 0.27 0.00 0.00 0.00 0.02 -0.22 0.25 0.00 10 1 0.43 0.03 0.00 0.00 0.00 0.00 0.62 0.10 0.00 11 1 0.16 0.59 0.00 0.00 0.00 0.00 -0.18 -0.58 0.00 12 1 0.05 -0.18 0.00 0.00 0.00 0.01 -0.17 0.21 0.00 13 6 0.04 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 14 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.05 0.03 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 6 -0.03 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 19 1 0.02 -0.04 0.07 0.00 0.00 0.00 0.01 0.00 -0.03 20 1 -0.04 0.03 0.16 -0.01 0.00 0.00 -0.01 -0.01 -0.02 21 1 0.07 -0.07 -0.10 0.00 0.00 0.00 -0.02 0.01 0.02 22 6 -0.03 0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.02 -0.04 -0.07 0.00 0.00 0.00 0.01 0.00 0.03 24 1 0.07 -0.07 0.10 0.00 0.00 0.00 -0.02 0.01 -0.02 25 1 -0.04 0.03 -0.16 0.01 0.00 0.00 -0.01 -0.01 0.02 26 1 0.15 0.13 0.00 0.00 0.00 0.27 0.10 0.10 0.00 27 1 -0.10 0.01 0.02 0.47 0.45 0.18 -0.09 0.00 0.02 28 1 -0.10 0.01 -0.02 -0.47 -0.45 0.18 -0.09 0.00 -0.02 40 41 42 A' A" A' Frequencies -- 1219.6932 1237.4215 1240.9058 Red. masses -- 1.4051 2.6389 2.3954 Frc consts -- 1.2315 2.3807 2.1733 IR Inten -- 11.0362 3.7080 7.3424 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 2 8 0.01 0.06 0.00 0.00 0.00 0.00 0.04 0.00 0.00 3 6 -0.08 0.05 0.00 0.00 0.00 0.01 -0.07 -0.01 0.00 4 6 -0.03 0.02 0.00 0.00 0.00 -0.04 0.05 0.02 0.00 5 6 0.03 0.01 0.00 0.00 0.00 0.01 -0.04 0.06 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 7 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 8 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.24 -0.30 0.00 0.00 0.00 0.00 0.13 -0.14 0.00 10 1 -0.11 -0.04 0.00 0.00 0.00 0.00 -0.08 -0.04 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 -0.20 0.00 12 1 0.11 -0.08 0.00 0.00 0.00 -0.06 -0.21 0.27 0.00 13 6 0.00 0.01 0.00 0.00 0.00 0.33 0.28 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 -0.14 -0.06 -0.01 0.00 15 1 0.00 0.01 0.00 0.42 0.17 0.13 -0.10 -0.14 0.01 16 1 0.00 0.01 0.00 -0.42 -0.17 0.13 -0.10 -0.14 -0.01 17 1 -0.04 -0.01 0.00 0.00 0.00 0.27 0.01 0.00 0.00 18 6 0.00 -0.01 0.00 -0.03 -0.01 -0.09 -0.11 0.01 -0.02 19 1 -0.01 0.02 0.01 0.01 -0.05 0.14 -0.10 0.04 0.37 20 1 0.01 -0.01 -0.03 0.15 0.01 0.04 0.14 0.05 0.19 21 1 -0.01 0.02 0.02 0.22 -0.08 -0.26 0.22 -0.01 -0.22 22 6 0.00 -0.01 0.00 0.03 0.01 -0.09 -0.11 0.01 0.02 23 1 -0.01 0.02 -0.01 -0.01 0.05 0.14 -0.10 0.04 -0.37 24 1 -0.01 0.02 -0.02 -0.22 0.08 -0.26 0.22 -0.01 0.22 25 1 0.01 -0.01 0.03 -0.15 -0.01 0.04 0.14 0.05 -0.19 26 1 0.49 0.50 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 27 1 -0.38 -0.01 0.08 0.01 0.01 0.00 0.05 -0.01 0.00 28 1 -0.38 -0.01 -0.08 -0.01 -0.01 0.00 0.05 -0.01 0.00 43 44 45 A' A' A' Frequencies -- 1281.6233 1291.3678 1331.2230 Red. masses -- 3.4446 2.7715 1.5459 Frc consts -- 3.3336 2.7231 1.6141 IR Inten -- 180.7674 35.2274 17.9982 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.03 0.00 0.03 0.00 0.00 -0.03 0.01 0.00 2 8 -0.23 0.02 0.00 -0.04 0.02 0.00 0.02 -0.04 0.00 3 6 0.29 -0.01 0.00 0.04 -0.09 0.00 -0.01 0.13 0.00 4 6 0.03 -0.02 0.00 0.02 -0.14 0.00 0.12 -0.05 0.00 5 6 -0.06 -0.04 0.00 0.01 -0.03 0.00 -0.01 -0.03 0.00 6 6 0.02 0.04 0.00 -0.03 0.03 0.00 -0.03 -0.01 0.00 7 6 -0.09 0.06 0.00 -0.01 0.01 0.00 -0.03 -0.04 0.00 8 6 0.08 -0.11 0.00 0.03 0.04 0.00 -0.03 0.00 0.00 9 1 -0.02 0.02 0.00 -0.18 0.29 0.00 0.35 -0.45 0.00 10 1 -0.36 0.02 0.00 -0.08 0.00 0.00 0.21 0.00 0.00 11 1 -0.07 -0.20 0.00 0.00 0.13 0.00 0.02 0.15 0.00 12 1 -0.43 0.39 0.00 -0.07 0.07 0.00 -0.48 0.52 0.00 13 6 0.03 -0.07 0.00 0.03 0.31 0.00 -0.07 0.04 0.00 14 6 -0.02 0.02 0.00 0.01 -0.09 0.00 0.01 -0.03 0.00 15 1 -0.01 -0.06 0.02 -0.04 0.18 -0.08 0.03 0.10 -0.02 16 1 -0.01 -0.06 -0.02 -0.04 0.18 0.08 0.03 0.10 0.02 17 1 0.15 0.05 0.00 -0.30 -0.15 0.00 0.04 -0.02 0.00 18 6 -0.02 0.03 0.00 -0.02 -0.10 0.01 0.02 -0.01 0.00 19 1 0.04 -0.07 0.01 -0.16 0.20 0.09 0.00 0.02 -0.04 20 1 0.00 0.03 0.08 0.23 -0.04 -0.23 -0.02 -0.01 -0.04 21 1 0.04 -0.05 -0.06 0.06 0.23 0.05 -0.02 0.01 0.03 22 6 -0.02 0.03 0.00 -0.02 -0.10 -0.01 0.02 -0.01 0.00 23 1 0.04 -0.07 -0.01 -0.16 0.20 -0.09 0.00 0.02 0.04 24 1 0.04 -0.05 0.06 0.06 0.23 -0.05 -0.02 0.01 -0.03 25 1 0.00 0.03 -0.08 0.23 -0.04 0.23 -0.02 -0.01 0.04 26 1 0.15 0.09 0.00 0.02 0.00 0.00 -0.02 0.01 0.00 27 1 -0.30 0.02 0.02 -0.09 0.00 0.00 0.09 -0.01 -0.02 28 1 -0.30 0.02 -0.02 -0.09 0.00 0.00 0.09 -0.01 0.02 46 47 48 A' A" A' Frequencies -- 1348.0268 1418.5010 1424.9529 Red. masses -- 7.2414 1.2110 1.2265 Frc consts -- 7.7530 1.4356 1.4673 IR Inten -- 4.1001 5.7276 1.4497 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 8 -0.08 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.06 -0.34 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.39 0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.21 0.16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 -0.11 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.24 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.12 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 10 1 -0.35 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.12 0.04 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 13 6 -0.12 -0.04 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 14 6 0.02 -0.02 0.00 0.00 0.00 0.01 0.08 0.05 0.00 15 1 0.06 0.08 0.00 -0.01 0.01 0.00 -0.26 -0.26 -0.15 16 1 0.06 0.08 0.00 0.01 -0.01 0.00 -0.26 -0.26 0.15 17 1 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.39 -0.07 0.00 18 6 0.03 0.03 0.01 -0.05 0.03 0.08 0.04 -0.02 -0.05 19 1 0.06 -0.05 -0.12 0.05 -0.19 -0.35 -0.04 0.16 0.24 20 1 -0.08 0.00 -0.02 0.18 0.05 -0.36 -0.17 -0.04 0.24 21 1 -0.04 -0.08 0.01 0.30 -0.16 -0.21 -0.22 0.09 0.15 22 6 0.03 0.03 -0.01 0.05 -0.03 0.08 0.04 -0.02 0.05 23 1 0.06 -0.05 0.12 -0.05 0.19 -0.35 -0.04 0.16 -0.24 24 1 -0.04 -0.08 -0.01 -0.30 0.16 -0.21 -0.22 0.09 -0.15 25 1 -0.08 0.00 0.02 -0.18 -0.05 -0.36 -0.17 -0.04 -0.24 26 1 0.22 0.19 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 27 1 -0.16 0.02 0.04 0.00 0.00 0.00 -0.02 -0.01 -0.01 28 1 -0.16 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.01 0.01 49 50 51 A' A' A' Frequencies -- 1455.7813 1486.9470 1507.8833 Red. masses -- 1.2234 1.6861 1.3979 Frc consts -- 1.5276 2.1965 1.8726 IR Inten -- 6.9205 46.2554 0.7793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.04 0.00 0.07 0.05 0.00 2 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.04 -0.01 0.00 3 6 -0.01 0.00 0.00 -0.05 0.07 0.00 -0.03 0.07 0.00 4 6 0.01 0.01 0.00 0.10 -0.02 0.00 0.04 -0.04 0.00 5 6 -0.01 0.00 0.00 -0.05 -0.05 0.00 -0.04 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.13 0.00 0.01 0.07 0.00 7 6 0.01 0.00 0.00 0.09 0.00 0.00 0.08 -0.03 0.00 8 6 0.00 -0.02 0.00 0.00 -0.09 0.00 -0.05 -0.01 0.00 9 1 -0.05 0.04 0.00 -0.26 0.20 0.00 0.01 -0.09 0.00 10 1 -0.07 -0.01 0.00 -0.45 -0.10 0.00 -0.21 -0.09 0.00 11 1 -0.02 -0.05 0.00 -0.18 -0.39 0.00 -0.11 -0.27 0.00 12 1 0.03 -0.05 0.00 -0.06 -0.06 0.00 0.05 -0.12 0.00 13 6 0.00 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 0.00 14 6 -0.08 -0.05 0.00 0.02 0.00 0.00 0.00 0.00 0.00 15 1 0.26 0.27 0.15 -0.04 -0.01 -0.03 0.01 -0.01 0.01 16 1 0.26 0.27 -0.15 -0.04 -0.01 0.03 0.01 -0.01 -0.01 17 1 0.40 0.06 0.00 -0.05 -0.02 0.00 -0.03 -0.01 0.00 18 6 0.03 -0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 19 1 -0.05 0.15 0.23 0.00 0.01 -0.02 -0.03 0.06 -0.03 20 1 -0.13 -0.04 0.25 -0.03 0.00 -0.05 -0.09 -0.01 -0.09 21 1 -0.20 0.13 0.14 0.01 -0.04 -0.02 0.05 -0.09 -0.05 22 6 0.03 -0.02 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 23 1 -0.05 0.15 -0.23 0.00 0.01 0.02 -0.03 0.06 0.03 24 1 -0.20 0.13 -0.14 0.01 -0.04 0.02 0.05 -0.09 0.05 25 1 -0.13 -0.04 -0.25 -0.03 0.00 0.05 -0.09 -0.01 0.09 26 1 -0.01 -0.02 0.00 0.19 0.31 0.00 -0.28 -0.45 0.00 27 1 -0.01 -0.01 0.00 0.33 0.13 0.10 -0.41 -0.18 -0.15 28 1 -0.01 -0.01 0.00 0.33 0.13 -0.10 -0.41 -0.18 0.15 52 53 54 A" A' A" Frequencies -- 1509.7376 1521.8782 1522.9554 Red. masses -- 1.0487 1.2249 1.0482 Frc consts -- 1.4084 1.6716 1.4324 IR Inten -- 0.3099 26.9796 4.6075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.06 2 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.06 0.03 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.05 0.03 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 0.00 -0.03 10 1 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.12 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.11 -0.15 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 15 1 0.00 -0.17 0.02 0.26 -0.21 0.24 0.00 0.01 0.00 16 1 0.00 0.17 0.02 0.26 -0.21 -0.24 0.00 -0.01 0.00 17 1 0.00 0.00 0.27 -0.24 -0.03 0.00 0.00 0.00 -0.01 18 6 0.03 0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 19 1 -0.05 0.17 0.17 -0.03 0.01 -0.21 0.00 -0.01 0.01 20 1 -0.34 -0.04 -0.30 0.12 0.01 0.23 0.00 0.00 0.00 21 1 -0.05 -0.40 -0.06 0.12 0.32 0.01 -0.01 -0.01 0.00 22 6 -0.03 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 23 1 0.05 -0.17 0.17 -0.03 0.01 0.21 0.00 0.01 0.01 24 1 0.05 0.40 -0.06 0.12 0.32 -0.01 0.01 0.01 0.00 25 1 0.34 0.04 -0.30 0.12 0.01 -0.23 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.06 0.11 0.00 0.00 0.00 0.72 27 1 0.00 0.00 0.00 0.08 -0.07 -0.06 -0.46 0.14 0.07 28 1 0.00 0.00 0.00 0.08 -0.07 0.06 0.46 -0.14 0.07 55 56 57 A" A' A' Frequencies -- 1527.9431 1529.4953 1535.8247 Red. masses -- 1.0458 1.1395 1.1055 Frc consts -- 1.4385 1.5705 1.5363 IR Inten -- 0.1106 28.0940 23.3395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.03 -0.03 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 3 6 0.00 0.00 0.00 0.04 0.02 0.00 -0.04 0.01 0.00 4 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 7 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 -0.04 0.02 0.00 0.01 -0.02 0.00 9 1 0.00 0.00 0.00 0.07 -0.11 0.00 -0.04 0.04 0.00 10 1 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.05 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.11 0.00 -0.02 0.01 0.00 12 1 0.00 0.00 -0.01 0.11 -0.15 0.00 -0.06 0.07 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 14 6 0.00 0.00 -0.03 0.02 -0.03 0.00 0.01 0.00 0.00 15 1 -0.02 -0.27 0.03 -0.26 0.20 -0.24 -0.04 0.01 -0.04 16 1 0.02 0.27 0.03 -0.26 0.20 0.24 -0.04 0.01 0.04 17 1 0.00 0.00 0.40 0.23 0.04 0.00 0.01 0.00 0.00 18 6 0.00 -0.03 0.02 -0.02 0.01 -0.02 -0.02 -0.01 -0.01 19 1 -0.15 0.25 -0.28 0.13 -0.26 0.05 0.06 -0.14 -0.10 20 1 -0.14 -0.04 0.16 0.29 0.05 0.09 0.22 0.03 0.17 21 1 0.25 0.25 -0.07 -0.12 0.10 0.09 0.00 0.23 0.05 22 6 0.00 0.03 0.02 -0.02 0.01 0.02 -0.02 -0.01 0.01 23 1 0.15 -0.25 -0.28 0.13 -0.26 -0.05 0.06 -0.14 0.10 24 1 -0.25 -0.25 -0.07 -0.12 0.10 -0.09 0.00 0.23 -0.05 25 1 0.14 0.04 0.16 0.29 0.05 -0.09 0.22 0.03 -0.17 26 1 0.00 0.00 0.02 0.05 0.10 0.00 -0.18 -0.31 0.00 27 1 -0.01 0.00 0.00 0.04 -0.18 -0.13 -0.17 0.38 0.28 28 1 0.01 0.00 0.00 0.04 -0.18 0.13 -0.17 0.38 -0.28 58 59 60 A" A' A' Frequencies -- 1543.0172 1548.7141 1559.4812 Red. masses -- 1.0499 1.5410 1.0587 Frc consts -- 1.4728 2.1777 1.5169 IR Inten -- 3.4691 9.0534 8.3710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.11 0.03 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.03 -0.09 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 -0.07 0.08 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 -0.07 0.06 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.21 -0.27 0.00 -0.01 0.01 0.00 10 1 0.00 0.00 0.00 0.10 -0.03 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.01 -0.14 0.00 0.01 0.02 0.00 12 1 0.00 0.00 -0.02 0.22 -0.27 0.00 0.02 -0.02 0.00 13 6 0.00 0.00 -0.03 0.03 0.02 0.00 0.01 -0.04 0.00 14 6 0.00 0.00 -0.04 0.00 -0.01 0.00 0.02 -0.02 0.00 15 1 -0.03 -0.37 0.04 -0.05 0.07 -0.05 -0.23 0.16 -0.20 16 1 0.03 0.37 0.04 -0.05 0.07 0.05 -0.23 0.16 0.20 17 1 0.00 0.00 0.52 0.08 0.01 0.00 0.22 0.04 0.00 18 6 -0.02 0.02 -0.01 0.01 0.01 0.01 0.00 -0.02 0.02 19 1 0.14 -0.28 0.11 -0.04 0.10 0.10 -0.16 0.27 -0.27 20 1 0.27 0.06 0.01 -0.16 -0.02 -0.14 -0.20 -0.04 0.15 21 1 -0.16 0.01 0.09 -0.01 -0.18 -0.03 0.27 0.19 -0.10 22 6 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 -0.02 -0.02 23 1 -0.14 0.28 0.11 -0.04 0.10 -0.10 -0.16 0.27 0.27 24 1 0.16 -0.01 0.09 -0.01 -0.18 0.03 0.27 0.19 0.10 25 1 -0.27 -0.06 0.01 -0.16 -0.02 0.14 -0.20 -0.04 -0.15 26 1 0.00 0.00 0.00 -0.04 -0.07 0.00 0.01 0.03 0.00 27 1 0.00 0.00 0.00 0.06 0.38 0.28 0.01 -0.03 -0.02 28 1 0.00 0.00 0.00 0.06 0.38 -0.28 0.01 -0.03 0.02 61 62 63 A' A' A' Frequencies -- 1639.1249 1656.6127 3026.1515 Red. masses -- 5.6123 5.4906 1.0343 Frc consts -- 8.8841 8.8780 5.5808 IR Inten -- 7.3938 21.1619 61.2386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.01 0.02 0.00 0.02 0.05 0.00 2 8 0.00 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 3 6 0.13 0.20 0.00 -0.08 0.23 0.00 0.00 0.00 0.00 4 6 -0.22 -0.08 0.00 0.14 -0.16 0.00 0.00 0.00 0.00 5 6 0.15 0.03 0.00 -0.19 0.27 0.00 0.00 0.00 0.00 6 6 -0.22 -0.25 0.00 0.04 -0.23 0.00 0.00 0.00 0.00 7 6 0.35 0.15 0.00 -0.15 0.11 0.00 0.00 0.00 0.00 8 6 -0.13 -0.09 0.00 0.21 -0.25 0.00 0.00 0.00 0.00 9 1 -0.21 -0.02 0.00 -0.31 0.34 0.00 0.02 0.02 0.00 10 1 -0.52 0.01 0.00 0.13 0.17 0.00 0.00 0.00 0.00 11 1 -0.03 0.40 0.00 0.20 0.20 0.00 0.00 0.00 0.00 12 1 -0.05 0.28 0.00 0.32 -0.33 0.00 0.00 0.00 0.00 13 6 0.03 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.03 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 16 1 0.01 -0.03 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 17 1 0.00 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 1 -0.01 0.02 0.04 0.02 -0.06 -0.03 0.00 0.00 0.00 20 1 -0.01 0.00 -0.03 0.05 0.01 -0.02 0.00 -0.01 0.00 21 1 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 23 1 -0.01 0.02 -0.04 0.02 -0.06 0.03 0.00 0.00 0.00 24 1 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 25 1 -0.01 0.00 0.03 0.05 0.01 0.02 0.00 -0.01 0.00 26 1 -0.02 0.00 0.00 -0.05 -0.07 0.00 -0.25 0.18 0.00 27 1 0.05 0.03 0.03 -0.05 -0.05 -0.05 0.01 -0.38 0.56 28 1 0.05 0.03 -0.03 -0.05 -0.05 0.05 0.01 -0.38 -0.56 64 65 66 A' A" A' Frequencies -- 3042.8809 3044.1412 3051.5716 Red. masses -- 1.0364 1.0398 1.0394 Frc consts -- 5.6541 5.6773 5.7029 IR Inten -- 17.8812 35.1679 41.4655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 15 1 0.26 -0.10 -0.40 0.01 0.00 -0.01 0.19 -0.07 -0.28 16 1 0.26 -0.10 0.40 -0.01 0.00 -0.01 0.19 -0.07 0.28 17 1 -0.11 0.44 0.00 0.00 0.00 0.00 -0.07 0.28 0.00 18 6 0.00 0.01 0.02 0.00 -0.02 -0.03 0.00 -0.02 -0.03 19 1 0.11 0.06 0.00 -0.20 -0.11 0.00 -0.16 -0.09 0.00 20 1 0.04 -0.28 0.01 -0.08 0.51 -0.01 -0.06 0.41 -0.01 21 1 -0.13 0.06 -0.20 0.23 -0.11 0.35 0.19 -0.09 0.30 22 6 0.00 0.01 -0.02 0.00 0.02 -0.03 0.00 -0.02 0.03 23 1 0.11 0.06 0.00 0.20 0.11 0.00 -0.16 -0.09 0.00 24 1 -0.13 0.06 0.20 -0.23 0.11 0.35 0.19 -0.09 -0.30 25 1 0.04 -0.28 -0.01 0.08 -0.51 -0.01 -0.06 0.41 0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 27 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 28 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 67 68 69 A" A" A' Frequencies -- 3085.6449 3101.7929 3103.2701 Red. masses -- 1.1067 1.1021 1.1017 Frc consts -- 6.2081 6.2474 6.2510 IR Inten -- 39.4274 13.3752 15.5668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 0.01 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.03 0.00 15 1 0.00 0.00 0.00 0.07 -0.03 -0.10 -0.08 0.02 0.13 16 1 0.00 0.00 0.00 -0.07 0.03 -0.10 -0.08 0.02 -0.13 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.35 0.00 18 6 0.00 0.00 0.00 -0.02 0.05 -0.04 -0.02 0.04 -0.03 19 1 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.03 0.00 -0.01 20 1 0.00 -0.01 0.00 0.06 -0.45 0.00 0.06 -0.41 0.00 21 1 0.00 0.00 0.01 0.28 -0.11 0.43 0.25 -0.11 0.39 22 6 0.00 0.00 0.00 0.02 -0.05 -0.04 -0.02 0.04 0.03 23 1 0.00 0.00 0.00 0.04 0.01 -0.01 -0.03 0.00 0.01 24 1 0.00 0.00 0.01 -0.28 0.11 0.43 0.25 -0.11 -0.39 25 1 0.00 0.01 0.00 -0.06 0.45 0.00 0.06 -0.41 0.00 26 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.02 0.41 -0.57 0.00 -0.01 0.01 0.00 0.00 0.00 28 1 0.02 -0.41 -0.57 0.00 0.01 0.01 0.00 0.00 0.00 70 71 72 A' A" A' Frequencies -- 3114.2141 3114.8546 3153.4559 Red. masses -- 1.1013 1.1026 1.1000 Frc consts -- 6.2926 6.3029 6.4451 IR Inten -- 74.6150 40.9459 24.1971 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 -0.07 0.06 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.07 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 15 1 -0.18 0.05 0.28 -0.39 0.14 0.56 0.00 0.00 0.00 16 1 -0.18 0.05 -0.28 0.39 -0.14 0.56 0.00 0.00 0.00 17 1 -0.17 0.74 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 18 6 0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 20 1 -0.03 0.21 0.00 0.01 -0.07 0.00 0.00 0.00 0.00 21 1 -0.11 0.05 -0.18 0.05 -0.02 0.08 0.00 0.00 0.01 22 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 24 1 -0.11 0.05 0.18 -0.05 0.02 0.08 0.00 0.00 -0.01 25 1 -0.03 0.21 0.00 -0.01 0.07 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.78 -0.55 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.17 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.17 73 74 75 A" A' A' Frequencies -- 3162.2304 3164.5419 3185.5672 Red. masses -- 1.0971 1.0965 1.0859 Frc consts -- 6.4636 6.4698 6.4927 IR Inten -- 0.0259 23.4883 3.4147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.09 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.75 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.59 -0.20 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.07 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 -0.05 -0.03 -0.01 -0.05 -0.03 -0.01 0.00 0.00 0.00 19 1 0.59 0.31 -0.02 0.59 0.31 -0.03 0.00 0.00 0.00 20 1 -0.03 0.13 0.00 -0.03 0.14 0.00 0.00 0.00 0.00 21 1 0.08 -0.05 0.14 0.08 -0.05 0.13 0.00 0.00 0.00 22 6 0.05 0.03 -0.01 -0.05 -0.03 0.01 0.00 0.00 0.00 23 1 -0.59 -0.31 -0.02 0.59 0.31 0.03 0.00 0.00 0.00 24 1 -0.08 0.05 0.14 0.08 -0.05 -0.13 0.00 0.00 0.00 25 1 0.03 -0.13 0.00 -0.03 0.14 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.03 0.02 0.00 0.01 -0.01 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A' A' A' Frequencies -- 3202.7923 3231.8201 3235.1644 Red. masses -- 1.0935 1.0901 1.0911 Frc consts -- 6.6089 6.7081 6.7281 IR Inten -- 28.7999 22.5526 5.0046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.00 -0.03 -0.02 0.00 -0.06 -0.05 0.00 6 6 -0.06 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 7 6 -0.01 0.05 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 8 6 -0.01 -0.01 0.00 -0.06 -0.05 0.00 0.03 0.02 0.00 9 1 0.13 0.12 0.00 0.66 0.57 0.00 -0.32 -0.27 0.00 10 1 0.10 -0.60 0.00 -0.03 0.17 0.00 0.02 -0.13 0.00 11 1 0.71 -0.23 0.00 0.05 -0.02 0.00 0.21 -0.07 0.00 12 1 -0.16 -0.13 0.00 0.34 0.28 0.00 0.66 0.56 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 16 1 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 -0.01 0.01 17 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 27 1 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.01 28 1 0.00 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 164.12012 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1530.140389 2024.351933 3139.318834 X 0.122302 0.992493 0.000000 Y 0.992493 -0.122302 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05661 0.04279 0.02759 Rotational constants (GHZ): 1.17946 0.89152 0.57488 Zero-point vibrational energy 648873.2 (Joules/Mol) 155.08441 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.75 137.19 161.60 272.40 301.83 (Kelvin) 350.64 368.48 414.39 425.21 437.87 492.21 505.26 514.76 577.92 585.12 735.04 752.18 771.16 833.02 865.57 1002.63 1088.22 1102.81 1155.04 1228.61 1236.43 1341.97 1356.63 1357.12 1395.71 1401.29 1513.98 1532.74 1539.34 1564.50 1617.11 1682.14 1704.92 1728.88 1754.86 1780.37 1785.38 1843.97 1857.99 1915.33 1939.51 2040.90 2050.19 2094.54 2139.38 2169.50 2172.17 2189.64 2191.19 2198.37 2200.60 2209.71 2220.05 2228.25 2243.74 2358.33 2383.49 4353.95 4378.02 4379.83 4390.53 4439.55 4462.78 4464.91 4480.65 4481.58 4537.11 4549.74 4553.06 4583.31 4608.10 4649.86 4654.67 Zero-point correction= 0.247143 (Hartree/Particle) Thermal correction to Energy= 0.259320 Thermal correction to Enthalpy= 0.260265 Thermal correction to Gibbs Free Energy= 0.209981 Sum of electronic and zero-point Energies= -503.775792 Sum of electronic and thermal Energies= -503.763615 Sum of electronic and thermal Enthalpies= -503.762670 Sum of electronic and thermal Free Energies= -503.812954 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 162.726 48.006 105.831 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.195 Rotational 0.889 2.981 30.654 Vibrational 160.949 42.045 33.982 Vibration 1 0.598 1.970 4.253 Vibration 2 0.603 1.953 3.547 Vibration 3 0.607 1.939 3.228 Vibration 4 0.633 1.855 2.234 Vibration 5 0.642 1.826 2.046 Vibration 6 0.659 1.773 1.776 Vibration 7 0.666 1.752 1.688 Vibration 8 0.685 1.696 1.486 Vibration 9 0.690 1.682 1.442 Vibration 10 0.695 1.665 1.393 Vibration 11 0.721 1.591 1.202 Vibration 12 0.728 1.573 1.161 Vibration 13 0.733 1.559 1.132 Vibration 14 0.767 1.467 0.957 Vibration 15 0.771 1.456 0.938 Vibration 16 0.866 1.226 0.631 Vibration 17 0.878 1.200 0.604 Vibration 18 0.891 1.170 0.574 Vibration 19 0.936 1.077 0.487 Vibration 20 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.260419D-96 -96.584328 -222.393633 Total V=0 0.123936D+18 17.093196 39.358538 Vib (Bot) 0.282294-110 -110.549298 -254.549166 Vib (Bot) 1 0.310056D+01 0.491439 1.131581 Vib (Bot) 2 0.215418D+01 0.333282 0.767411 Vib (Bot) 3 0.182257D+01 0.260684 0.600248 Vib (Bot) 4 0.105736D+01 0.024223 0.055776 Vib (Bot) 5 0.946855D+00 -0.023716 -0.054609 Vib (Bot) 6 0.803201D+00 -0.095176 -0.219150 Vib (Bot) 7 0.759850D+00 -0.119272 -0.274634 Vib (Bot) 8 0.664693D+00 -0.177379 -0.408429 Vib (Bot) 9 0.645107D+00 -0.190368 -0.438338 Vib (Bot) 10 0.623351D+00 -0.205267 -0.472645 Vib (Bot) 11 0.542053D+00 -0.265958 -0.612391 Vib (Bot) 12 0.524983D+00 -0.279855 -0.644390 Vib (Bot) 13 0.513067D+00 -0.289826 -0.667349 Vib (Bot) 14 0.443189D+00 -0.353411 -0.813758 Vib (Bot) 15 0.436119D+00 -0.360395 -0.829839 Vib (Bot) 16 0.318585D+00 -0.496774 -1.143865 Vib (Bot) 17 0.307964D+00 -0.511499 -1.177771 Vib (Bot) 18 0.296719D+00 -0.527655 -1.214970 Vib (Bot) 19 0.263458D+00 -0.579288 -1.333860 Vib (Bot) 20 0.247794D+00 -0.605908 -1.395156 Vib (V=0) 0.134346D+04 3.128225 7.203005 Vib (V=0) 1 0.364061D+01 0.561174 1.292152 Vib (V=0) 2 0.271145D+01 0.433201 0.997482 Vib (V=0) 3 0.238991D+01 0.378382 0.871256 Vib (V=0) 4 0.166962D+01 0.222618 0.512597 Vib (V=0) 5 0.157076D+01 0.196111 0.451562 Vib (V=0) 6 0.144611D+01 0.160203 0.368880 Vib (V=0) 7 0.140960D+01 0.149096 0.343306 Vib (V=0) 8 0.133176D+01 0.124425 0.286498 Vib (V=0) 9 0.131619D+01 0.119318 0.274740 Vib (V=0) 10 0.129910D+01 0.113644 0.261675 Vib (V=0) 11 0.123744D+01 0.092525 0.213047 Vib (V=0) 12 0.122499D+01 0.088132 0.202931 Vib (V=0) 13 0.121641D+01 0.085079 0.195901 Vib (V=0) 14 0.116814D+01 0.067497 0.155417 Vib (V=0) 15 0.116348D+01 0.065757 0.151412 Vib (V=0) 16 0.109287D+01 0.038569 0.088809 Vib (V=0) 17 0.108723D+01 0.036322 0.083636 Vib (V=0) 18 0.108141D+01 0.033992 0.078269 Vib (V=0) 19 0.106516D+01 0.027416 0.063129 Vib (V=0) 20 0.105803D+01 0.024500 0.056413 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.826415D+08 7.917198 18.230022 Rotational 0.111628D+07 6.047773 13.925511 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037931 0.000000000 -0.000026330 2 8 0.000025717 0.000000000 0.000075415 3 6 0.000054232 0.000000000 -0.000049756 4 6 -0.000044532 0.000000000 -0.000020892 5 6 -0.000003971 0.000000000 -0.000015793 6 6 -0.000005166 0.000000000 0.000010621 7 6 0.000022017 0.000000000 0.000015793 8 6 -0.000106791 0.000000000 -0.000014708 9 1 0.000002796 0.000000000 -0.000005079 10 1 -0.000001360 0.000000000 -0.000001000 11 1 -0.000004215 0.000000000 0.000018137 12 1 0.000003231 0.000000000 0.000013303 13 6 -0.000040937 0.000000000 0.000006037 14 6 0.000032510 0.000000000 0.000054078 15 1 0.000003324 -0.000005233 0.000005590 16 1 0.000003324 0.000005233 0.000005590 17 1 0.000008543 0.000000000 -0.000018570 18 6 -0.000001707 0.000011141 -0.000029077 19 1 0.000002924 0.000004579 -0.000019739 20 1 0.000004459 -0.000011573 -0.000001620 21 1 0.000001142 -0.000002233 -0.000002371 22 6 -0.000001707 -0.000011141 -0.000029077 23 1 0.000002924 -0.000004579 -0.000019739 24 1 0.000001142 0.000002233 -0.000002371 25 1 0.000004459 0.000011573 -0.000001620 26 1 -0.000003333 0.000000000 0.000017265 27 1 0.000001521 -0.000002418 0.000017958 28 1 0.000001521 0.000002418 0.000017958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106791 RMS 0.000021819 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095682 RMS 0.000021062 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 --- 0.00227 0.00327 0.00343 0.00439 0.01062 Eigenvalues --- 0.01473 0.01597 0.01716 0.01985 0.02202 Eigenvalues --- 0.02355 0.02464 0.02651 0.02846 0.03720 Eigenvalues --- 0.04725 0.04774 0.04832 0.04886 0.04909 Eigenvalues --- 0.05006 0.05086 0.05278 0.05419 0.09099 Eigenvalues --- 0.09184 0.11169 0.11718 0.12234 0.12291 Eigenvalues --- 0.12384 0.12485 0.12911 0.13292 0.13519 Eigenvalues --- 0.13837 0.14508 0.14835 0.15068 0.15996 Eigenvalues --- 0.18188 0.18678 0.18687 0.18780 0.18992 Eigenvalues --- 0.19059 0.19534 0.22526 0.25525 0.26815 Eigenvalues --- 0.26830 0.27841 0.30796 0.31602 0.32975 Eigenvalues --- 0.33126 0.33379 0.33476 0.33668 0.33770 Eigenvalues --- 0.33996 0.34011 0.34530 0.34621 0.35001 Eigenvalues --- 0.35359 0.35476 0.36041 0.36237 0.36725 Eigenvalues --- 0.38172 0.39225 0.42629 0.46414 0.46868 Eigenvalues --- 0.50409 0.52794 0.59146 Angle between quadratic step and forces= 67.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031828 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.31D-10 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67850 -0.00003 0.00000 0.00000 0.00000 2.67851 R2 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 R3 2.07493 -0.00001 0.00000 -0.00004 -0.00004 2.07490 R4 2.07493 -0.00001 0.00000 -0.00004 -0.00004 2.07490 R5 2.59594 -0.00010 0.00000 -0.00017 -0.00017 2.59577 R6 2.68482 -0.00007 0.00000 -0.00005 -0.00005 2.68476 R7 2.64377 -0.00008 0.00000 -0.00019 -0.00019 2.64358 R8 2.64482 -0.00002 0.00000 -0.00004 -0.00004 2.64478 R9 2.91922 -0.00005 0.00000 -0.00007 -0.00007 2.91915 R10 2.64228 -0.00001 0.00000 0.00001 0.00001 2.64229 R11 2.04702 0.00001 0.00000 0.00003 0.00003 2.04705 R12 2.62288 0.00003 0.00000 0.00001 0.00001 2.62289 R13 2.05289 0.00000 0.00000 0.00001 0.00001 2.05290 R14 2.63786 0.00004 0.00000 0.00012 0.00012 2.63799 R15 2.05376 0.00000 0.00000 0.00000 0.00000 2.05376 R16 2.04753 0.00001 0.00000 0.00000 0.00000 2.04754 R17 2.91606 0.00006 0.00000 0.00017 0.00017 2.91623 R18 2.92679 0.00001 0.00000 0.00003 0.00003 2.92682 R19 2.92679 0.00001 0.00000 0.00003 0.00003 2.92682 R20 2.07115 0.00001 0.00000 0.00001 0.00001 2.07116 R21 2.07115 0.00001 0.00000 0.00001 0.00001 2.07116 R22 2.07084 -0.00002 0.00000 -0.00004 -0.00004 2.07080 R23 2.06200 0.00002 0.00000 0.00002 0.00002 2.06202 R24 2.07349 0.00000 0.00000 -0.00001 -0.00001 2.07348 R25 2.07213 0.00000 0.00000 0.00000 0.00000 2.07212 R26 2.06200 0.00002 0.00000 0.00002 0.00002 2.06202 R27 2.07213 0.00000 0.00000 0.00000 0.00000 2.07212 R28 2.07349 0.00000 0.00000 -0.00001 -0.00001 2.07348 A1 1.84614 -0.00002 0.00000 -0.00011 -0.00011 1.84603 A2 1.94964 -0.00001 0.00000 -0.00010 -0.00010 1.94953 A3 1.94964 -0.00001 0.00000 -0.00010 -0.00010 1.94953 A4 1.90626 0.00002 0.00000 0.00010 0.00010 1.90636 A5 1.90626 0.00002 0.00000 0.00010 0.00010 1.90636 A6 1.90451 0.00002 0.00000 0.00013 0.00013 1.90464 A7 2.07821 -0.00006 0.00000 -0.00017 -0.00017 2.07804 A8 2.04201 -0.00008 0.00000 -0.00025 -0.00025 2.04176 A9 2.12632 0.00003 0.00000 0.00008 0.00008 2.12640 A10 2.11485 0.00005 0.00000 0.00017 0.00017 2.11502 A11 2.02855 0.00001 0.00000 -0.00004 -0.00004 2.02851 A12 2.13390 -0.00006 0.00000 -0.00005 -0.00005 2.13385 A13 2.12073 0.00005 0.00000 0.00009 0.00009 2.12082 A14 2.14790 -0.00002 0.00000 -0.00003 -0.00003 2.14787 A15 2.07826 0.00001 0.00000 0.00008 0.00008 2.07834 A16 2.05702 0.00000 0.00000 -0.00005 -0.00005 2.05697 A17 2.08395 -0.00001 0.00000 0.00001 0.00001 2.08396 A18 2.09183 -0.00001 0.00000 -0.00012 -0.00012 2.09171 A19 2.10740 0.00002 0.00000 0.00011 0.00011 2.10751 A20 2.08753 0.00000 0.00000 0.00001 0.00001 2.08755 A21 2.10943 0.00001 0.00000 0.00004 0.00004 2.10946 A22 2.08622 0.00000 0.00000 -0.00005 -0.00005 2.08617 A23 2.10358 -0.00003 0.00000 -0.00013 -0.00013 2.10345 A24 2.09909 0.00002 0.00000 0.00013 0.00013 2.09921 A25 2.08052 0.00002 0.00000 0.00000 0.00000 2.08052 A26 1.95275 -0.00001 0.00000 -0.00013 -0.00013 1.95263 A27 1.92400 -0.00001 0.00000 -0.00010 -0.00010 1.92390 A28 1.92400 -0.00001 0.00000 -0.00010 -0.00010 1.92390 A29 1.87077 0.00002 0.00000 0.00018 0.00018 1.87095 A30 1.87077 0.00002 0.00000 0.00018 0.00018 1.87095 A31 1.92015 -0.00001 0.00000 -0.00001 -0.00001 1.92014 A32 1.95779 0.00001 0.00000 0.00000 0.00000 1.95779 A33 1.95779 0.00001 0.00000 0.00000 0.00000 1.95779 A34 1.90478 -0.00002 0.00000 -0.00011 -0.00011 1.90467 A35 1.89105 0.00000 0.00000 0.00003 0.00003 1.89108 A36 1.87440 0.00000 0.00000 0.00004 0.00004 1.87444 A37 1.87440 0.00000 0.00000 0.00004 0.00004 1.87444 A38 1.94988 0.00000 0.00000 0.00001 0.00001 1.94989 A39 1.91880 -0.00002 0.00000 -0.00010 -0.00010 1.91869 A40 1.93050 0.00000 0.00000 -0.00002 -0.00002 1.93048 A41 1.89016 0.00001 0.00000 0.00006 0.00006 1.89023 A42 1.89060 0.00000 0.00000 0.00000 0.00000 1.89061 A43 1.88208 0.00001 0.00000 0.00005 0.00005 1.88213 A44 1.94988 0.00000 0.00000 0.00001 0.00001 1.94989 A45 1.93050 0.00000 0.00000 -0.00002 -0.00002 1.93048 A46 1.91880 -0.00002 0.00000 -0.00010 -0.00010 1.91869 A47 1.89060 0.00000 0.00000 0.00000 0.00000 1.89061 A48 1.89016 0.00001 0.00000 0.00006 0.00006 1.89023 A49 1.88208 0.00001 0.00000 0.00005 0.00005 1.88213 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06938 0.00000 0.00000 -0.00001 -0.00001 -1.06939 D3 1.06938 0.00000 0.00000 0.00001 0.00001 1.06939 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.06160 0.00001 0.00000 0.00008 0.00008 -1.06152 D20 1.06160 -0.00001 0.00000 -0.00008 -0.00008 1.06152 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 2.08000 0.00001 0.00000 0.00008 0.00008 2.08007 D23 -2.08000 -0.00001 0.00000 -0.00008 -0.00008 -2.08007 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.06658 0.00000 0.00000 -0.00002 -0.00002 -1.06660 D37 1.06658 0.00000 0.00000 0.00002 0.00002 1.06660 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.10546 0.00000 0.00000 0.00007 0.00007 3.10553 D40 -1.04457 0.00001 0.00000 0.00011 0.00011 -1.04446 D41 1.03044 0.00000 0.00000 0.00009 0.00009 1.03053 D42 1.04457 -0.00001 0.00000 -0.00011 -0.00011 1.04446 D43 -3.10546 0.00000 0.00000 -0.00007 -0.00007 -3.10553 D44 -1.03044 0.00000 0.00000 -0.00009 -0.00009 -1.03053 D45 1.05871 -0.00001 0.00000 -0.00047 -0.00047 1.05824 D46 -3.12544 -0.00001 0.00000 -0.00045 -0.00045 -3.12589 D47 -1.04885 -0.00001 0.00000 -0.00047 -0.00047 -1.04931 D48 -3.09525 -0.00001 0.00000 -0.00057 -0.00057 -3.09582 D49 -0.99621 -0.00001 0.00000 -0.00055 -0.00055 -0.99676 D50 1.08039 -0.00001 0.00000 -0.00057 -0.00057 1.07982 D51 -1.06677 0.00002 0.00000 -0.00026 -0.00026 -1.06703 D52 1.03227 0.00002 0.00000 -0.00024 -0.00024 1.03202 D53 3.10886 0.00002 0.00000 -0.00026 -0.00026 3.10860 D54 -1.05871 0.00001 0.00000 0.00047 0.00047 -1.05824 D55 1.04885 0.00001 0.00000 0.00047 0.00047 1.04931 D56 3.12544 0.00001 0.00000 0.00045 0.00045 3.12589 D57 3.09525 0.00001 0.00000 0.00057 0.00057 3.09582 D58 -1.08039 0.00001 0.00000 0.00057 0.00057 -1.07982 D59 0.99621 0.00001 0.00000 0.00055 0.00055 0.99676 D60 1.06677 -0.00002 0.00000 0.00026 0.00026 1.06703 D61 -3.10886 -0.00002 0.00000 0.00026 0.00026 -3.10860 D62 -1.03227 -0.00002 0.00000 0.00024 0.00024 -1.03202 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001306 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-9.840015D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4174 -DE/DX = 0.0 ! ! R2 R(1,26) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,27) 1.098 -DE/DX = 0.0 ! ! R4 R(1,28) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3737 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4207 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.399 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3996 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5448 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3982 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0832 -DE/DX = 0.0 ! ! R12 R(6,7) 1.388 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3959 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0835 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5431 -DE/DX = 0.0001 ! ! R18 R(13,18) 1.5488 -DE/DX = 0.0 ! ! R19 R(13,22) 1.5488 -DE/DX = 0.0 ! ! R20 R(14,15) 1.096 -DE/DX = 0.0 ! ! R21 R(14,16) 1.096 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0958 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0912 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0972 -DE/DX = 0.0 ! ! R25 R(18,21) 1.0965 -DE/DX = 0.0 ! ! R26 R(22,23) 1.0912 -DE/DX = 0.0 ! ! R27 R(22,24) 1.0965 -DE/DX = 0.0 ! ! R28 R(22,25) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,26) 105.7762 -DE/DX = 0.0 ! ! A2 A(2,1,27) 111.706 -DE/DX = 0.0 ! ! A3 A(2,1,28) 111.706 -DE/DX = 0.0 ! ! A4 A(26,1,27) 109.2208 -DE/DX = 0.0 ! ! A5 A(26,1,28) 109.2208 -DE/DX = 0.0 ! ! A6 A(27,1,28) 109.1205 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.0727 -DE/DX = -0.0001 ! ! A8 A(2,3,4) 116.9986 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 121.8293 -DE/DX = 0.0 ! ! A10 A(4,3,8) 121.1721 -DE/DX = 0.0001 ! ! A11 A(3,4,5) 116.2275 -DE/DX = 0.0 ! ! A12 A(3,4,13) 122.2637 -DE/DX = -0.0001 ! ! A13 A(5,4,13) 121.5087 -DE/DX = 0.0 ! ! A14 A(4,5,6) 123.0659 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.0754 -DE/DX = 0.0 ! ! A16 A(6,5,12) 117.8587 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.4013 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.8533 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.7454 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.6069 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.8613 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5318 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.5262 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.2689 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.2049 -DE/DX = 0.0 ! ! A26 A(4,13,14) 111.8845 -DE/DX = 0.0 ! ! A27 A(4,13,18) 110.2372 -DE/DX = 0.0 ! ! A28 A(4,13,22) 110.2372 -DE/DX = 0.0 ! ! A29 A(14,13,18) 107.1871 -DE/DX = 0.0 ! ! A30 A(14,13,22) 107.1871 -DE/DX = 0.0 ! ! A31 A(18,13,22) 110.0165 -DE/DX = 0.0 ! ! A32 A(13,14,15) 112.1728 -DE/DX = 0.0 ! ! A33 A(13,14,16) 112.1728 -DE/DX = 0.0 ! ! A34 A(13,14,17) 109.1358 -DE/DX = 0.0 ! ! A35 A(15,14,16) 108.3494 -DE/DX = 0.0 ! ! A36 A(15,14,17) 107.3951 -DE/DX = 0.0 ! ! A37 A(16,14,17) 107.3951 -DE/DX = 0.0 ! ! A38 A(13,18,19) 111.7198 -DE/DX = 0.0 ! ! A39 A(13,18,20) 109.939 -DE/DX = 0.0 ! ! A40 A(13,18,21) 110.6095 -DE/DX = 0.0 ! ! A41 A(19,18,20) 108.2983 -DE/DX = 0.0 ! ! A42 A(19,18,21) 108.3236 -DE/DX = 0.0 ! ! A43 A(20,18,21) 107.835 -DE/DX = 0.0 ! ! A44 A(13,22,23) 111.7198 -DE/DX = 0.0 ! ! A45 A(13,22,24) 110.6095 -DE/DX = 0.0 ! ! A46 A(13,22,25) 109.939 -DE/DX = 0.0 ! ! A47 A(23,22,24) 108.3236 -DE/DX = 0.0 ! ! A48 A(23,22,25) 108.2983 -DE/DX = 0.0 ! ! A49 A(24,22,25) 107.835 -DE/DX = 0.0 ! ! D1 D(26,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(27,1,2,3) -61.2711 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) 61.2711 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,13,14) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,13,18) -60.825 -DE/DX = 0.0 ! ! D20 D(3,4,13,22) 60.825 -DE/DX = 0.0 ! ! D21 D(5,4,13,14) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,13,18) 119.175 -DE/DX = 0.0 ! ! D23 D(5,4,13,22) -119.175 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D31 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D35 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D36 D(4,13,14,15) -61.1104 -DE/DX = 0.0 ! ! D37 D(4,13,14,16) 61.1104 -DE/DX = 0.0 ! ! D38 D(4,13,14,17) 180.0 -DE/DX = 0.0 ! ! D39 D(18,13,14,15) 177.9297 -DE/DX = 0.0 ! ! D40 D(18,13,14,16) -59.8494 -DE/DX = 0.0 ! ! D41 D(18,13,14,17) 59.0401 -DE/DX = 0.0 ! ! D42 D(22,13,14,15) 59.8494 -DE/DX = 0.0 ! ! D43 D(22,13,14,16) -177.9297 -DE/DX = 0.0 ! ! D44 D(22,13,14,17) -59.0401 -DE/DX = 0.0 ! ! D45 D(4,13,18,19) 60.6594 -DE/DX = 0.0 ! ! D46 D(4,13,18,20) -179.0747 -DE/DX = 0.0 ! ! D47 D(4,13,18,21) -60.0944 -DE/DX = 0.0 ! ! D48 D(14,13,18,19) -177.3446 -DE/DX = 0.0 ! ! D49 D(14,13,18,20) -57.0787 -DE/DX = 0.0 ! ! D50 D(14,13,18,21) 61.9015 -DE/DX = 0.0 ! ! D51 D(22,13,18,19) -61.1214 -DE/DX = 0.0 ! ! D52 D(22,13,18,20) 59.1445 -DE/DX = 0.0 ! ! D53 D(22,13,18,21) 178.1248 -DE/DX = 0.0 ! ! D54 D(4,13,22,23) -60.6594 -DE/DX = 0.0 ! ! D55 D(4,13,22,24) 60.0944 -DE/DX = 0.0 ! ! D56 D(4,13,22,25) 179.0747 -DE/DX = 0.0 ! ! D57 D(14,13,22,23) 177.3446 -DE/DX = 0.0 ! ! D58 D(14,13,22,24) -61.9015 -DE/DX = 0.0 ! ! D59 D(14,13,22,25) 57.0787 -DE/DX = 0.0 ! ! D60 D(18,13,22,23) 61.1214 -DE/DX = 0.0 ! ! D61 D(18,13,22,24) -178.1248 -DE/DX = 0.0 ! ! D62 D(18,13,22,25) -59.1445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C11H16O1\BESSELMAN\26-May-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C11H16O 2-tert-butylanisole\\0,1\C,0.1048911099,-0.000000001,0.1 28999918\O,0.1203765105,-0.0000000005,1.546317735\C,1.3282264873,-0.00 00000017,2.2006719793\C,1.2923231736,-0.0000000011,3.6209623886\C,2.53 17782383,-0.0000000024,4.271017824\C,3.7516321486,-0.0000000042,3.5876 286925\C,3.755091396,-0.0000000047,2.1996651003\C,2.5431719852,-0.0000 000035,1.5070036158\H,2.5534751306,-0.0000000039,0.4235442402\H,4.6894 01642,-0.0000000061,1.6445042178\H,4.683898165,-0.0000000051,4.1453176 207\H,2.558240279,-0.000000002,5.3539306174\C,-0.0343690735,0.00000000 08,4.4123210409\C,0.2051952359,0.0000000011,5.9367235678\H,0.753814012 8,-0.8886471118,6.2692173475\H,0.753814015,0.8886471129,6.2692173468\H ,-0.7617755924,0.0000000025,6.4523208442\C,-0.8573669101,1.2688221702, 4.0783833101\H,-1.1098455861,1.3188839708,3.0180140605\H,-1.7907167451 ,1.2719973427,4.6552672141\H,-0.2963864007,2.1732752646,4.3422504161\C ,-0.8573669132,-1.2688221668,4.078383311\H,-1.1098455894,-1.3188839675 ,3.0180140615\H,-0.2963864061,-2.1732752624,4.3422504177\H,-1.79071674 83,-1.2719973365,4.655267215\H,-0.948972448,0.0000000002,-0.1563448735 \H,0.5907780811,0.8945750257,-0.2824246142\H,0.5907780789,-0.894575029 2,-0.2824246135\\Version=EM64L-G09RevD.01\State=1-A'\HF=-504.022935\RM SD=2.905e-09\RMSF=2.182e-05\ZeroPoint=0.2471427\Thermal=0.2593204\Dipo le=0.003764,0.,-0.5674378\DipoleDeriv=0.2758109,0.,0.0311524,0.,0.3444 844,0.,0.2938119,0.,1.0579753,-1.0088226,0.,-0.6299106,0.,-0.2810396,0 .,-0.5397239,0.,-1.225574,0.8821926,0.,0.7829228,0.,0.1264074,0.,0.505 1663,0.,0.4449605,0.0380179,0.,-0.1677421,0.,-0.1187712,0.,-0.3274478, 0.,-0.1398651,0.0616502,0.,-0.0124139,0.,-0.1087062,0.,0.052109,0.,0.0 646676,-0.0234145,0.,0.0913294,0.,-0.1281514,0.,0.1614392,0.,-0.133971 9,0.0844567,0.,0.0552829,0.,-0.1064842,0.,-0.1093087,0.,0.1328241,-0.2 271095,0.,-0.210235,0.,-0.1720151,0.,0.0997943,0.,-0.0055956,0.0727118 ,0.,-0.0008981,0.,0.1201471,0.,-0.0056866,0.,-0.1068052,-0.0892246,0., 0.0759199,0.,0.1077986,0.,0.0948246,0.,0.0081769,-0.0986161,0.,-0.0686 873,0.,0.1147679,0.,-0.0872443,0.,0.0045359,0.0983603,0.,-0.0224324,0. ,0.0909754,0.,-0.0130928,0.,-0.0936096,0.1545804,0.,-0.0854369,0.,0.14 13072,0.,-0.1019429,0.,0.2482593,0.0445134,0.,0.0326459,0.,0.0846091,0 .,0.0002312,0.,0.0020441,0.0017273,0.0871614,-0.06901,0.0899154,-0.087 0355,0.0485769,-0.0359226,0.0351684,0.0159516,0.0017273,-0.0871614,-0. 06901,-0.0899154,-0.0870355,-0.0485769,-0.0359226,-0.0351684,0.0159516 ,-0.1264768,0.,0.1381492,0.,0.0614696,0.,0.0735553,0.,-0.0126022,0.033 3272,0.0226853,0.0153063,-0.0235142,0.0510562,0.0441145,0.0250816,0.02 6918,-0.0139721,0.0758791,0.0045607,-0.0738163,-0.0178083,0.0464289,0. 039263,-0.0768259,0.0490483,-0.0719294,-0.1543064,0.0303312,0.1200203, 0.0231579,0.0329604,-0.0026164,0.1234676,-0.009958,-0.010107,0.0043213 ,-0.097177,-0.0432673,-0.0541861,-0.1224474,-0.024405,-0.0216182,-0.05 00993,0.0407461,0.0333272,-0.0226853,0.0153063,0.0235142,0.0510562,-0. 0441145,0.0250816,-0.026918,-0.0139721,0.0758791,-0.0045608,-0.0738163 ,0.0178083,0.0464289,-0.039263,-0.0768259,-0.0490483,-0.0719294,0.0043 213,0.097177,-0.0432673,0.0541861,-0.1224474,0.024405,-0.0216182,0.050 0993,0.0407461,-0.1543064,-0.0303312,0.1200203,-0.0231579,0.0329604,0. 0026164,0.1234677,0.009958,-0.010107,-0.1153559,0.,-0.1031618,0.,0.074 169,0.,-0.0411366,0.,0.0105949,0.0274145,-0.084684,0.0975249,-0.049197 4,-0.0964467,0.0791349,-0.0418566,0.0293722,-0.0886967,0.0274145,0.084 684,0.0975249,0.0491974,-0.0964467,-0.0791349,-0.0418567,-0.0293722,-0 .0886967\Polar=140.289637,0.,73.8037819,-2.6902595,0.,133.8223729\PG=C S [SG(C9H6O1),X(C2H10)]\NImag=0\\0.62970059,0.,0.57703222,0.00654268,0 .,0.46277758,-0.08854455,0.,-0.00715853,0.38284649,0.,-0.06077787,0.,0 .,0.07218032,0.02590353,0.,-0.22451591,0.09491604,0.,0.49322917,-0.006 40483,0.,-0.02197168,-0.24274713,0.,-0.08369653,0.66686453,0.,-0.00552 934,0.,0.,-0.04171923,0.,0.,0.15727012,-0.04234027,0.,-0.03445669,-0.0 4323713,0.,-0.13702898,-0.02577973,0.,0.66135315,-0.00529596,0.,0.0011 7001,-0.00695170,0.,-0.05076592,-0.11909111,0.,0.05229935,0.63251572,0 .,0.00227842,0.,0.,0.00463202,0.,0.,-0.06827192,0.,0.,0.17274784,0.000 63534,0.,0.00515030,-0.02039801,0.,-0.03142220,-0.00858065,0.,-0.26712 547,0.04207043,0.,0.61314461,-0.00032652,0.,-0.00028390,0.00271734,0., 0.00821122,0.03148320,0.,-0.08015715,-0.28290032,0.,-0.05270156,0.6771 6710,0.,0.00144536,0.,0.,0.00461788,0.,0.,0.00204911,0.,0.,-0.05925749 ,0.,0.,0.13253415,-0.00147023,0.,-0.00135995,0.00443645,0.,-0.00517701 ,-0.03349842,0.,-0.02154511,-0.11227307,0.,-0.17273241,-0.00781483,0., 0.73740279,0.00030555,0.,0.00164007,-0.00480960,0.,-0.00483889,-0.0140 0265,0.,0.03152967,-0.05477599,0.,-0.02468455,-0.28560443,0.,0.1221140 8,0.71924782,0.,0.00031510,0.,0.,-0.00113316,0.,0.,-0.00396008,0.,0.,0 .00404313,0.,0.,-0.05816392,0.,0.,0.12085877,-0.00047106,0.,0.00128948 ,-0.00273673,0.,0.00192312,0.03252221,0.,-0.05467156,0.02084673,0.,0.0 6149007,0.05490710,0.,-0.17592427,0.03610793,0.,0.71258709,0.00062067, 0.,0.00016059,0.00142834,0.,0.00157950,-0.05945935,0.,0.02601455,-0.01 300137,0.,-0.02615795,0.03132420,0.,0.02771521,-0.12735704,0.,0.032389 90,0.72232879,0.,0.00038430,0.,0.,0.00717912,0.,0.,0.00001347,0.,0.,-0 .00266494,0.,0.,0.00686773,0.,0.,-0.05723144,0.,0.,0.12613778,-0.00043 137,0.,-0.00236606,0.00656060,0.,-0.00597071,-0.02515571,0.,0.07025410 ,-0.02859545,0.,-0.04945524,0.07822520,0.,-0.03063996,-0.03124936,0.,- 0.36054916,-0.03146595,0.,0.71356274,-0.00289372,0.,0.00664038,-0.0536 6715,0.,0.00444507,-0.25546427,0.,0.05032698,0.02961067,0.,0.06727253, -0.06360336,0.,0.00443751,0.02998559,0.,-0.07613089,-0.29122908,0.,-0. 06266642,0.68348884,0.,-0.00153652,0.,0.,0.00805803,0.,0.,-0.06243963, 0.,0.,0.00603328,0.,0.,-0.00494035,0.,0.,0.00772329,0.,0.,-0.05390305, 0.,0.,0.11710452,-0.00403791,0.,0.00664651,-0.02323582,0.,0.01297666,0 .12130060,0.,-0.19152139,0.02675117,0.,-0.01881053,-0.00317562,0.,-0.0 0338841,-0.02782589,0.,-0.02963234,-0.12695163,0.,-0.17811600,0.016652 47,0.,0.74266339,-0.00308022,0.,0.00015210,0.00177258,0.,-0.00180457,0 .00625642,0.,0.02804250,-0.00500344,0.,0.00175553,-0.00148801,0.,0.000 07969,-0.00473041,0.,-0.00211180,0.00477411,0.,-0.02957508,-0.05955049 ,0.,0.00487515,0.06215846,0.,0.00021041,0.,0.,-0.00328837,0.,0.,0.0031 2693,0.,0.,0.00518047,0.,0.,-0.00018789,0.,0.,0.00620182,0.,0.,0.00122 758,0.,0.,-0.03037285,0.,0.,0.02277967,-0.00250982,0.,-0.00131359,-0.0 0023244,0.,-0.00016408,-0.00220481,0.,-0.01322482,0.00303875,0.,0.0004 4445,0.00015419,0.,0.00081682,-0.00326244,0.,0.00081287,0.00201126,0., -0.01235035,0.00628849,0.,-0.34338891,0.00016838,0.,0.36840445,0.00007 855,0.,0.00074319,-0.00200209,0.,0.00038546,-0.00149825,0.,-0.00419247 ,0.00004284,0.,-0.00078442,0.00157518,0.,-0.00017455,0.00386981,0.,-0. 00169906,-0.26567926,0.,0.12194047,-0.01947410,0.,0.01593990,0.0010804 5,0.,-0.00015262,0.28104917,0.,-0.00004179,0.,0.,0.00010694,0.,0.,0.00 719153,0.,0.,-0.00087047,0.,0.,0.00724771,0.,0.,0.00234041,0.,0.,-0.03 445276,0.,0.,0.00175600,0.,0.,-0.00378143,0.,0.,0.02494897,0.00006291, 0.,0.00013709,-0.00095384,0.,0.00054629,-0.00277762,0.,-0.00138256,-0. 00090313,0.,-0.00062149,-0.00180131,0.,-0.00584521,0.02986281,0.,-0.00 982468,0.12218758,0.,-0.13330538,-0.01524996,0.,0.01144149,0.00042646, 0.,0.00103938,-0.13212251,0.,0.13734742,-0.00001536,0.,0.00011106,-0.0 0004022,0.,-0.00030150,0.00019903,0.,0.00118502,-0.00241357,0.,0.00411 229,-0.01949588,0.,-0.01642442,-0.26543144,0.,-0.12309161,0.00398792,0 .,0.00212902,0.00151400,0.,0.00035640,0.00008352,0.,0.00017072,0.00076 940,0.,-0.00044886,0.28069701,0.,-0.00030255,0.,0.,-0.00067151,0.,0.,- 0.00036516,0.,0.,0.00656983,0.,0.,0.00070704,0.,0.,-0.03170117,0.,0.,0 .00101355,0.,0.,0.00692859,0.,0.,0.00074525,0.,0.,-0.00390602,0.,0.,0. 02431912,0.00000863,0.,-0.00003963,-0.00025019,0.,0.00019970,0.0011151 7,0.,-0.00094466,0.00275122,0.,-0.00119260,0.01542470,0.,0.01159582,-0 .12303652,0.,-0.13383232,-0.02984117,0.,-0.01096047,0.00179520,0.,-0.0 0544792,-0.00149420,0.,-0.00069281,0.00042610,0.,0.00112199,0.13293100 ,0.,0.13865529,-0.00038915,0.,0.00010624,-0.00008716,0.,-0.00209941,-0 .00447108,0.,-0.00081311,0.00381050,0.,-0.02795795,-0.05868327,0.,-0.0 0669971,0.00414737,0.,0.02949000,-0.00469199,0.,0.00229970,-0.00121150 ,0.,-0.00043183,0.00016311,0.,0.00001446,0.00005247,0.,0.00149967,0.00 103866,0.,-0.00037282,0.06410996,0.,-0.00026362,0.,0.,0.00038845,0.,0. ,0.00690839,0.,0.,0.00342389,0.,0.,-0.03611701,0.,0.,0.00299868,0.,0., 0.00639230,0.,0.,-0.00044358,0.,0.,-0.00074123,0.,0.,0.00027321,0.,0., -0.00370307,0.,0.,0.02546524,-0.00016371,0.,0.00031535,-0.00016959,0., -0.00113909,-0.00219154,0.,0.00099544,-0.00062998,0.,-0.01223346,-0.00 841791,0.,-0.34339669,-0.00219516,0.,-0.01239468,0.00336817,0.,0.00044 149,-0.00009062,0.,0.00076531,0.00000422,0.,-0.00008764,-0.00014946,0. ,-0.00069944,0.00019863,0.,0.00101495,0.00267315,0.,0.36895841,-0.0002 1881,0.,0.00071949,-0.00278053,0.,-0.00212326,0.00634456,0.,0.01044686 ,-0.13615309,0.,0.02579496,-0.02640148,0.,0.01071247,-0.00028931,0.,-0 .00261805,-0.00114805,0.,-0.00056860,0.00165069,0.,-0.00357569,0.00087 425,0.,-0.00079378,0.00010897,0.,0.00002994,-0.00028304,0.,0.00043622, 0.00130193,0.,0.00116532,0.46250289,0.,-0.00039986,0.,0.,-0.00352049,0 .,0.,0.00173795,0.,0.,-0.06787097,0.,0.,0.00313614,0.,0.,0.00778397,0. ,0.,-0.00107373,0.,0.,0.00476041,0.,0.,0.00013114,0.,0.,-0.00077543,0. ,0.,0.00032059,0.,0.,-0.00442508,0.,0.,0.45314230,-0.00048222,0.,-0.00 109859,0.00279061,0.,0.00415056,0.02647468,0.,-0.01509047,0.03273811,0 .,-0.11089892,-0.00624706,0.,0.01477689,-0.00376085,0.,-0.00167694,-0. 00110137,0.,-0.00083411,-0.00111051,0.,-0.00474589,0.00111885,0.,-0.00 040427,0.00001950,0.,0.00005921,-0.00117434,0.,0.00052247,-0.00080781, 0.,-0.00162596,0.00170776,0.,0.48155989,0.00004264,0.,-0.00027150,0.00 091814,0.,0.00022202,-0.00686371,0.,0.00042724,0.00358035,0.,0.0304457 8,-0.00297365,0.,0.00274016,0.00042976,0.,0.00067371,-0.00019036,0.,0. 00014625,0.00060726,0.,0.00165222,-0.00047630,0.,0.00034640,-0.0000556 6,0.,0.00005687,-0.00007303,0.,-0.00004028,-0.00310961,0.,0.00332273,- 0.08060116,0.,-0.01422922,0.58851415,0.,-0.00001953,0.,0.,0.00042304,0 .,0.,0.00064973,0.,0.,-0.00034711,0.,0.,-0.00137630,0.,0.,-0.00015535, 0.,0.,0.00022991,0.,0.,0.00012366,0.,0.,-0.00011394,0.,0.,0.00000670,0 .,0.,-0.00011321,0.,0.,0.00134005,0.,0.,-0.07560113,0.,0.,0.58738945,- 0.00003663,0.,-0.00023476,0.00015454,0.,0.00042400,0.00097318,0.,0.000 68553,0.00495678,0.,-0.02082385,0.00062182,0.,-0.00011278,-0.00072476, 0.,-0.00070237,-0.00011716,0.,-0.00002777,-0.00013631,0.,-0.00050677,0 .00006525,0.,-0.00000788,0.00001655,0.,-0.00004573,-0.00014542,0.,0.00 007722,0.00054679,0.,-0.00112538,-0.01525020,0.,-0.16613010,-0.0107792 2,0.,0.46292535,-0.00000066,0.00000233,0.00010876,-0.00003792,-0.00012 418,-0.00013356,0.00017402,-0.00000267,-0.00005761,0.00006321,-0.00031 522,0.00008016,-0.00069161,-0.00072130,0.00046956,0.00003920,0.0000164 1,0.00007086,0.00002596,0.00001907,-0.00000272,-0.00004832,0.00002790, -0.00002522,0.00001415,0.00000507,-0.00002040,0.00000979,0.00001169,-0 .00000728,0.00002373,-0.00003255,-0.00000250,-0.00117497,-0.00094794,0 .00136700,-0.00345502,0.00310974,-0.00060234,-0.11471413,0.10687402,-0 .03860639,0.12381854,-0.00002327,-0.00000762,-0.00002601,-0.00030079,0 .00008822,-0.00012653,-0.00000662,-0.00008282,0.00028610,0.00053553,0. 00017006,-0.00023366,0.00083292,0.00062451,0.00085431,-0.00030792,0.00 006506,-0.00047415,0.00008400,-0.00008499,-0.00004831,0.00002445,0.000 03406,-0.00004816,-0.00001867,-0.00000496,-0.00000190,0.00000620,-0.00 001032,-0.00007272,-0.00001824,0.00003013,0.00002463,-0.00069073,-0.00 045378,-0.00037659,-0.00093157,-0.00050697,-0.00031502,0.10608277,-0.2 2361024,0.06180876,-0.11820146,0.24057682,0.00001849,0.00002346,0.0000 2141,0.00035008,-0.00014543,0.00021119,-0.00032891,-0.00023583,-0.0005 6025,-0.00096914,0.00022990,0.00156916,0.00022419,-0.00015554,-0.00003 839,0.00036105,-0.00005801,-0.00003206,0.00009244,-0.00000105,0.000234 49,-0.00017700,0.00000747,0.00007674,-0.00000602,0.00003838,0.00000705 ,-0.00000212,0.00000757,0.00003060,0.00001513,0.00002320,-0.00001533,0 .00114520,0.00066714,-0.00021403,-0.01654027,0.02688883,-0.00726336,-0 .03848468,0.06078716,-0.07206626,0.04235731,-0.06799396,0.07690903,-0. 00000066,-0.00000233,0.00010876,-0.00003792,0.00012418,-0.00013356,0.0 0017402,0.00000267,-0.00005761,0.00006321,0.00031522,0.00008016,-0.000 69161,0.00072130,0.00046956,0.00003920,-0.00001641,0.00007086,0.000025 96,-0.00001907,-0.00000272,-0.00004832,-0.00002790,-0.00002522,0.00001 415,-0.00000507,-0.00002040,0.00000979,-0.00001169,-0.00000728,0.00002 373,0.00003255,-0.00000250,-0.00117497,0.00094794,0.00136700,-0.003455 02,-0.00310974,-0.00060234,-0.11471413,-0.10687402,-0.03860639,0.00909 019,0.01426141,0.00606661,0.12381854,0.00002327,-0.00000762,0.00002601 ,0.00030080,0.00008822,0.00012653,0.00000662,-0.00008282,-0.00028610,- 0.00053553,0.00017006,0.00023366,-0.00083292,0.00062451,-0.00085431,0. 00030792,0.00006506,0.00047415,-0.00008400,-0.00008499,0.00004831,-0.0 0002445,0.00003406,0.00004816,0.00001867,-0.00000496,0.00000190,-0.000 00620,-0.00001032,0.00007272,0.00001824,0.00003013,-0.00002463,0.00069 073,-0.00045378,0.00037659,0.00093157,-0.00050697,0.00031502,-0.106082 77,-0.22361024,-0.06180876,-0.01426141,-0.02036819,-0.00757095,0.11820 147,0.24057682,0.00001849,-0.00002346,0.00002141,0.00035008,0.00014543 ,0.00021119,-0.00032891,0.00023583,-0.00056025,-0.00096914,-0.00022990 ,0.00156916,0.00022419,0.00015554,-0.00003839,0.00036105,0.00005801,-0 .00003206,0.00009244,0.00000105,0.00023449,-0.00017700,-0.00000747,0.0 0007674,-0.00000602,-0.00003838,0.00000705,-0.00000212,-0.00000757,0.0 0003060,0.00001513,-0.00002320,-0.00001533,0.00114520,-0.00066714,-0.0 0021403,-0.01654027,-0.02688883,-0.00726336,-0.03848468,-0.06078716,-0 .07206626,0.00606661,0.00757095,0.00246937,0.04235731,0.06799396,0.076 90903,0.00001786,0.,-0.00014842,0.00044911,0.,0.00029269,-0.00018017,0 .,-0.00051209,0.00024755,0.,-0.00118382,-0.00051758,0.,-0.00060717,0.0 0031337,0.,0.00033557,-0.00011969,0.,0.00007075,-0.00001771,0.,0.00004 717,0.00000729,0.,0.00000983,-0.00001782,0.,0.00006423,-0.00002674,0., -0.00001314,0.00025841,0.,0.00081976,0.00304557,0.,-0.00268326,-0.2566 3748,0.,0.10859696,-0.01398353,-0.00073990,0.00680836,-0.01398353,0.00 073990,0.00680836,0.27902265,0.,0.00000039,0.,0.,-0.00005294,0.,0.,0.0 0038702,0.,0.,0.00022483,0.,0.,0.00046702,0.,0.,0.00015206,0.,0.,-0.00 002329,0.,0.,-0.00003399,0.,0.,-0.00005412,0.,0.,-0.00002593,0.,0.,0.0 0002570,0.,0.,-0.00048633,0.,0.,-0.00145864,0.,0.,-0.04951115,0.,0.024 49588,0.00089987,-0.01326367,-0.02449588,0.00089987,0.01326367,0.,0.04 876653,-0.00000514,0.,0.00016913,-0.00042968,0.,-0.00010683,0.00242515 ,0.,0.00012174,-0.00287636,0.,-0.00591021,-0.00116546,0.,-0.00055002,0 .00019594,0.,0.00023177,-0.00004465,0.,0.00004088,-0.00027877,0.,-0.00 060078,0.00017852,0.,-0.00012060,0.00001759,0.,0.00002091,0.00006654,0 .,-0.00001853,0.00003744,0.,0.00048908,0.02940067,0.,-0.01713835,0.106 40812,0.,-0.10224520,-0.00905640,-0.00109563,0.00457115,-0.00905640,0. 00109563,0.00457115,-0.11641042,0.,0.11422223,-0.00029534,0.00027762,- 0.00060588,-0.00087567,0.00283666,0.00255539,0.00122616,-0.00031408,-0 .00011390,-0.02362796,0.02267828,-0.00246099,-0.00090902,0.00053840,0. 00240784,-0.00053018,-0.00147553,-0.00003145,-0.00022184,0.00007775,0. 00005733,-0.00039299,-0.00082120,-0.00055054,0.00009673,0.00006657,-0. 00000124,-0.00002518,0.00018554,0.00001988,-0.00021049,-0.00006595,0.0 0005476,-0.00004857,0.00082797,-0.00012191,-0.09837516,0.04085272,-0.0 1234608,-0.00509156,0.00885835,-0.00778706,-0.00017848,-0.00030689,-0. 00045905,-0.00005365,0.00052782,0.00040836,0.00027628,-0.00084368,0.00 176072,0.53924609,0.00028590,-0.00023774,-0.00010700,0.00245848,-0.000 75986,-0.00162912,-0.00195082,0.00035512,0.00001361,0.00744555,-0.0007 7481,-0.00426725,-0.00172121,-0.00050221,0.00053330,-0.00012626,-0.000 35729,0.00000608,-0.00056862,0.00008068,-0.00013040,0.00084871,-0.0000 4051,0.00021256,-0.00011308,0.00000431,0.00009843,-0.00001434,0.000001 89,0.00002527,-0.00017689,0.00003660,0.00003304,0.00008275,0.00026442, -0.00018098,0.03548194,-0.13294554,0.01791256,0.00346905,-0.00411741,0 .00742113,-0.00062110,0.00078424,-0.00123494,-0.00080641,0.00068728,-0 .00167510,0.00017011,-0.00001217,-0.00074704,0.05890053,0.49164136,0.0 0006793,-0.00008423,0.00000472,-0.00164460,-0.00014073,-0.00163861,0.0 0371589,-0.00071211,0.00061392,0.00805119,-0.01342595,0.00482090,0.000 99551,-0.00007278,-0.00185041,0.00026447,0.00083711,-0.00025502,0.0008 4031,-0.00005359,0.00028421,-0.00105910,0.00047021,0.00037992,0.000045 40,-0.00007820,-0.00007728,-0.00001571,-0.00008185,-0.00000523,0.00018 887,0.00005935,-0.00005611,0.00023538,-0.00026405,0.00008311,-0.008063 18,0.01297324,-0.08114842,-0.02049995,0.03062485,-0.01569725,-0.001894 61,0.00127767,-0.00721710,0.00026206,0.00059340,0.00136168,-0.00092225 ,0.00080242,0.00077998,-0.00798432,0.01853552,0.59652234,0.00049459,-0 .00004738,0.00104490,0.00076326,-0.00026298,0.00098184,-0.00273452,0.0 0052431,-0.00115545,0.00105261,-0.00048550,-0.00041930,-0.00034918,-0. 00009000,-0.00001622,0.00025564,0.00001266,-0.00003119,-0.00004665,0.0 0001604,0.00006462,0.00020552,0.00002328,0.00016294,-0.00005123,0.0000 0866,0.00001738,0.00003648,-0.00001649,0.00001384,0.00000796,0.0000176 2,0.00001601,0.00015010,0.00001028,0.00005681,-0.00461314,-0.00052300, -0.01778468,-0.00208551,0.00332021,0.00011004,0.00025589,0.00038971,-0 .00140270,0.00010835,0.00005266,0.00044975,0.00038087,0.00005256,-0.00 027310,-0.06403696,0.00058947,-0.05864367,0.06567158,-0.00032650,0.000 16493,-0.00086781,-0.00035203,-0.00075463,-0.00147200,0.00204928,0.000 10332,0.00123016,-0.00123860,0.00074742,-0.00033104,0.00024485,0.00006 149,0.00008596,-0.00017221,-0.00000058,-0.00001571,0.00001312,-0.00003 881,-0.00001295,-0.00032104,-0.00002341,-0.00023806,0.00005952,0.00002 599,-0.00001062,-0.00003510,0.00000978,-0.00001576,-0.00000107,-0.0000 1133,-0.00000881,-0.00013311,-0.00005044,-0.00002501,0.00467205,-0.000 69294,0.02758637,0.00311571,-0.00499884,0.00042347,0.00069233,0.000058 72,0.00202421,0.00027878,0.00024075,0.00006555,-0.00008476,-0.00010648 ,-0.00034131,0.00016539,-0.04967593,0.00795271,-0.00344920,0.05255017, 0.00029633,-0.00026462,-0.00053407,0.00255246,-0.00276205,-0.00335000, -0.00022088,0.00003255,0.00016738,0.00011330,0.00005635,0.00023758,-0. 00004549,-0.00002501,-0.00004234,-0.00001758,0.00000892,0.00004680,-0. 00004758,-0.00004845,-0.00003523,0.00000494,0.00013064,0.00006139,-0.0 0001848,0.00002438,0.00002171,-0.00000757,-0.00001695,0.00001058,-0.00 000963,-0.00000344,-0.00000154,0.00007163,0.00001020,0.00002270,-0.000 90821,0.00026317,-0.00514696,-0.00114612,0.00189798,0.00061627,-0.0001 5315,-0.00006264,-0.00033660,0.00011920,-0.00013670,0.00010921,-0.0000 5598,-0.00015419,0.00033511,-0.06191704,0.01146970,-0.31001874,0.06557 475,-0.01031861,0.33695885,0.00001099,-0.00004092,-0.00026846,0.000900 05,-0.00009935,0.00025851,-0.00107768,0.00000375,-0.00077756,-0.000878 26,0.00360862,-0.00173786,0.00008157,0.00033782,0.00080850,-0.00019136 ,-0.00030914,0.00015091,-0.00026157,0.00004611,-0.00013815,0.00025360, -0.00016613,-0.00003007,-0.00003841,-0.00000122,0.00005643,-0.00002252 ,0.00002969,0.00001393,-0.00009978,-0.00002964,0.00001989,-0.00005962, 0.00011312,-0.00009322,-0.01619731,-0.00026751,0.00938058,-0.00015085, -0.00088882,0.00123452,0.00055037,-0.00013020,-0.00018189,-0.00011054, 0.00004876,-0.00001348,0.00046763,0.00040728,-0.00104098,-0.23396039,- 0.00251845,0.11603561,0.00819781,0.00009243,-0.00374393,0.25506485,0.0 0000757,-0.00003323,0.00013611,-0.00058713,-0.00009114,-0.00030109,0.0 0079451,0.00012430,0.00020196,0.00187560,-0.00384357,0.00233348,0.0007 3318,0.00000338,-0.00085081,0.00019580,0.00043216,-0.00001087,0.000261 23,-0.00006503,0.00007174,-0.00023052,0.00021170,0.00002141,0.00002665 ,-0.00002028,-0.00004231,0.00000844,-0.00003864,-0.00001132,0.00010168 ,0.00001705,-0.00002869,0.00002589,-0.00021536,0.00004050,0.02368217,- 0.00160246,-0.01443384,0.00009798,0.00071059,-0.00116037,-0.00030184,0 .00003224,-0.00028644,-0.00012133,-0.00003821,0.00017751,-0.00016863,0 .00007602,0.00056614,-0.00357046,-0.04872841,0.00112568,-0.00083725,-0 .00095951,0.00006073,0.00038067,0.05187312,0.00027734,-0.00005858,0.00 042283,0.00109790,-0.00098936,-0.00062905,-0.00137774,0.00018393,-0.00 057980,-0.00064378,0.00096138,0.00047606,-0.00035779,-0.00009412,0.000 03500,0.00009305,-0.00014843,0.00005669,-0.00012267,-0.00000762,-0.000 00395,0.00020177,0.00005404,0.00000851,-0.00001913,0.00001646,0.000001 42,0.00002533,0.00000094,0.00000073,0.00000488,0.00000680,0.00000366,- 0.00001753,0.00010358,0.00006209,-0.00613363,0.00045708,0.00212467,-0. 00128844,0.00045788,0.00041015,0.00002738,-0.00022540,0.00019550,-0.00 005961,-0.00008104,-0.00004637,-0.00027633,0.00044119,0.00007132,0.117 02990,0.00076370,-0.12307037,0.02850219,0.00110211,-0.01447559,-0.1286 8063,-0.00303508,0.13050073,-0.00002286,-0.00002209,0.00014682,0.00004 147,-0.00015382,-0.00014635,0.00001129,-0.00003600,0.00001136,0.001397 96,0.00032159,0.00017878,0.00013459,-0.00017265,-0.00020941,-0.0000456 5,0.00001076,0.00001276,0.00004988,0.00001882,-0.00004023,0.00004211,0 .00001077,0.00006669,-0.00000732,-0.00000560,-0.00000734,0.00001090,-0 .00000521,-0.00000662,0.00002345,0.00000354,0.00000202,-0.00000317,0.0 0001852,0.00000480,0.00867339,0.01559104,0.00475640,0.00049248,0.00003 298,0.00069342,0.00006290,-0.00001257,0.00029994,0.00020107,-0.0001063 3,-0.00004384,-0.00005920,-0.00008814,-0.00015520,-0.12087437,-0.11292 322,-0.03348995,-0.00418696,-0.00494927,-0.00069675,-0.01388825,-0.022 56546,-0.00823054,0.12868246,0.00004407,-0.00002803,0.00005497,0.00037 926,0.00000685,0.00002975,-0.00031602,0.00003095,-0.00057221,-0.001675 54,0.00086989,0.00069675,0.00048316,0.00030715,-0.00003192,0.00010707, -0.00005472,0.00010801,-0.00001423,-0.00000844,-0.00000878,0.00003016, 0.00005053,-0.00008091,0.00001136,-0.00002015,-0.00000588,0.00000301,0 .00000195,0.00000408,0.00002311,-0.00001791,-0.00001029,0.00003676,-0. 00004220,0.00003543,-0.01435969,-0.02222735,-0.00688845,-0.00117434,0. 00056114,-0.00145803,0.00026494,0.00045260,-0.00006917,0.00063850,0.00 041911,0.00111256,0.00006479,-0.00004626,0.00007536,-0.11125762,-0.222 06136,-0.05197187,0.00132803,0.00205700,-0.00006612,0.00024485,0.00076 696,0.00065208,0.12118411,0.24381734,0.00006536,-0.00012641,0.00022220 ,0.00071506,-0.00013959,-0.00048922,-0.00048058,-0.00017078,-0.0004103 6,0.00004890,-0.00035302,0.00014623,0.00008419,-0.00001970,0.00007474, 0.00002947,0.00004878,0.00001814,0.00000027,-0.00001410,-0.00003478,0. 00019430,0.00006039,-0.00000327,-0.00001669,-0.00003035,0.00000026,0.0 0000934,0.00000403,-0.00000185,-0.00000184,0.00000387,0.00000203,-0.00 004700,-0.00001549,0.00000274,0.00413200,0.00555577,0.00023073,0.00076 753,0.00103517,0.00062206,0.00009604,-0.00025155,0.00004664,-0.0003641 6,0.00009279,-0.00002694,0.00007972,0.00008288,-0.00001539,-0.03391855 ,-0.05283525,-0.06593619,-0.01761705,-0.02741314,-0.00520475,0.0089912 6,0.01594762,0.00456061,0.03794869,0.05676278,0.06584193,-0.00029534,- 0.00027762,-0.00060588,-0.00087567,-0.00283666,0.00255539,0.00122616,0 .00031408,-0.00011390,-0.02362796,-0.02267828,-0.00246099,-0.00090902, -0.00053840,0.00240784,-0.00053018,0.00147553,-0.00003145,-0.00022184, -0.00007775,0.00005733,-0.00039299,0.00082120,-0.00055054,0.00009673,- 0.00006657,-0.00000124,-0.00002518,-0.00018554,0.00001988,-0.00021049, 0.00006595,0.00005476,-0.00004857,-0.00082797,-0.00012191,-0.09837516, -0.04085272,-0.01234608,-0.00509156,-0.00885835,-0.00778706,-0.0000536 5,-0.00052782,0.00040836,-0.00017848,0.00030689,-0.00045905,0.00027628 ,0.00084368,0.00176071,0.00996294,0.01237762,0.00376264,0.00021809,-0. 00003020,0.00023746,0.00046393,0.00094030,0.00024329,-0.00180964,0.004 83381,-0.00061347,0.53924609,-0.00028590,-0.00023774,0.00010700,-0.002 45848,-0.00075986,0.00162912,0.00195082,0.00035512,-0.00001361,-0.0074 4555,-0.00077481,0.00426725,0.00172121,-0.00050221,-0.00053330,0.00012 626,-0.00035729,-0.00000608,0.00056862,0.00008069,0.00013040,-0.000848 71,-0.00004051,-0.00021256,0.00011308,0.00000431,-0.00009843,0.0000143 4,0.00000189,-0.00002527,0.00017689,0.00003660,-0.00003304,-0.00008275 ,0.00026442,0.00018098,-0.03548194,-0.13294554,-0.01791256,-0.00346905 ,-0.00411741,-0.00742113,0.00080641,0.00068728,0.00167510,0.00062110,0 .00078424,0.00123494,-0.00017011,-0.00001217,0.00074704,-0.01237762,-0 .03322240,-0.00638807,-0.00084364,0.00193206,-0.00057577,-0.00129716,0 .00147172,-0.00010433,0.00264624,-0.00379368,0.00124159,-0.05890053,0. 49164136,0.00006793,0.00008423,0.00000472,-0.00164460,0.00014073,-0.00 163861,0.00371589,0.00071211,0.00061392,0.00805119,0.01342595,0.004820 90,0.00099550,0.00007278,-0.00185041,0.00026447,-0.00083711,-0.0002550 2,0.00084031,0.00005359,0.00028421,-0.00105910,-0.00047021,0.00037992, 0.00004540,0.00007820,-0.00007728,-0.00001571,0.00008185,-0.00000523,0 .00018887,-0.00005935,-0.00005611,0.00023538,0.00026405,0.00008311,-0. 00806318,-0.01297324,-0.08114842,-0.02049995,-0.03062485,-0.01569725,0 .00026206,-0.00059340,0.00136168,-0.00189461,-0.00127767,-0.00721710,- 0.00092225,-0.00080242,0.00077998,0.00376264,0.00638807,0.00233105,0.0 0052640,0.00084605,0.00020745,0.00008816,-0.00084464,-0.00008220,-0.00 085868,0.00195638,-0.00025770,-0.00798432,-0.01853552,0.59652234,0.000 49459,0.00004738,0.00104490,0.00076326,0.00026298,0.00098184,-0.002734 52,-0.00052431,-0.00115545,0.00105261,0.00048550,-0.00041930,-0.000349 18,0.00009000,-0.00001622,0.00025564,-0.00001266,-0.00003119,-0.000046 65,-0.00001604,0.00006462,0.00020552,-0.00002328,0.00016294,-0.0000512 3,-0.00000866,0.00001738,0.00003648,0.00001649,0.00001384,0.00000796,- 0.00001762,0.00001601,0.00015010,-0.00001028,0.00005681,-0.00461314,0. 00052300,-0.01778468,-0.00208551,-0.00332021,0.00011004,0.00010835,-0. 00005266,0.00044975,0.00025589,-0.00038971,-0.00140270,0.00038087,-0.0 0005256,-0.00027310,0.00021809,0.00084364,0.00052640,0.00051464,-0.000 21528,0.00011239,-0.00000533,-0.00006398,0.00015230,-0.00016551,0.0000 3851,0.00005408,-0.06403696,-0.00058947,-0.05864367,0.06567158,0.00032 650,0.00016493,0.00086781,0.00035203,-0.00075463,0.00147200,-0.0020492 8,0.00010332,-0.00123016,0.00123860,0.00074742,0.00033104,-0.00024485, 0.00006149,-0.00008596,0.00017221,-0.00000058,0.00001571,-0.00001312,- 0.00003881,0.00001295,0.00032104,-0.00002341,0.00023806,-0.00005952,0. 00002599,0.00001062,0.00003510,0.00000978,0.00001576,0.00000107,-0.000 01133,0.00000881,0.00013311,-0.00005044,0.00002501,-0.00467205,-0.0006 9294,-0.02758637,-0.00311571,-0.00499884,-0.00042347,-0.00027878,0.000 24075,-0.00006555,-0.00069233,0.00005872,-0.00202421,0.00008476,-0.000 10648,0.00034131,0.00003020,0.00193206,-0.00084605,0.00021528,-0.00080 582,0.00041236,0.00000235,-0.00008395,-0.00000879,-0.00001537,0.000243 59,0.00026876,-0.00016539,-0.04967593,-0.00795271,0.00344920,0.0525501 7,0.00029633,0.00026462,-0.00053407,0.00255246,0.00276205,-0.00335000, -0.00022088,-0.00003255,0.00016738,0.00011330,-0.00005635,0.00023758,- 0.00004549,0.00002501,-0.00004234,-0.00001758,-0.00000892,0.00004680,- 0.00004758,0.00004845,-0.00003523,0.00000494,-0.00013064,0.00006139,-0 .00001848,-0.00002438,0.00002171,-0.00000757,0.00001695,0.00001058,-0. 00000963,0.00000344,-0.00000154,0.00007163,-0.00001020,0.00002270,-0.0 0090821,-0.00026317,-0.00514696,-0.00114612,-0.00189798,0.00061627,0.0 0011920,0.00013670,0.00010921,-0.00015315,0.00006264,-0.00033660,-0.00 005598,0.00015419,0.00033511,0.00023746,0.00057577,0.00020745,0.000112 39,-0.00041236,0.00026515,-0.00001959,-0.00008582,-0.00010231,0.000032 37,-0.00000603,0.00018539,-0.06191704,-0.01146970,-0.31001874,0.065574 75,0.01031861,0.33695885,-0.00002286,0.00002209,0.00014682,0.00004147, 0.00015382,-0.00014634,0.00001129,0.00003600,0.00001136,0.00139796,-0. 00032159,0.00017878,0.00013459,0.00017265,-0.00020941,-0.00004565,-0.0 0001076,0.00001276,0.00004988,-0.00001882,-0.00004023,0.00004211,-0.00 001077,0.00006669,-0.00000732,0.00000560,-0.00000734,0.00001090,0.0000 0521,-0.00000662,0.00002345,-0.00000354,0.00000202,-0.00000317,-0.0000 1852,0.00000480,0.00867339,-0.01559104,0.00475640,0.00049248,-0.000032 98,0.00069342,0.00020107,0.00010633,-0.00004384,0.00006290,0.00001257, 0.00029994,-0.00005920,0.00008814,-0.00015520,-0.00180964,-0.00264624, -0.00085868,-0.00016551,0.00001537,0.00003237,0.00027027,-0.00023190,- 0.00028703,0.00093424,-0.00097636,0.00005674,-0.12087437,0.11292322,-0 .03348995,-0.00418696,0.00494927,-0.00069675,0.12868246,-0.00004407,-0 .00002803,-0.00005497,-0.00037926,0.00000685,-0.00002975,0.00031602,0. 00003095,0.00057221,0.00167554,0.00086989,-0.00069675,-0.00048316,0.00 030715,0.00003192,-0.00010707,-0.00005472,-0.00010801,0.00001423,-0.00 000844,0.00000878,-0.00003016,0.00005053,0.00008091,-0.00001136,-0.000 02015,0.00000588,-0.00000301,0.00000195,-0.00000408,-0.00002311,-0.000 01791,0.00001029,-0.00003676,-0.00004220,-0.00003543,0.01435969,-0.022 22735,0.00688845,0.00117434,0.00056114,0.00145803,-0.00063850,0.000419 11,-0.00111256,-0.00026494,0.00045260,0.00006917,-0.00006479,-0.000046 26,-0.00007536,-0.00483381,-0.00379368,-0.00195638,-0.00003851,0.00024 359,0.00000603,-0.00004758,0.00039515,-0.00013113,0.00097636,-0.001702 08,0.00041340,0.11125762,-0.22206136,0.05197187,-0.00132803,0.00205700 ,0.00006612,-0.12118411,0.24381734,0.00006536,0.00012641,0.00022220,0. 00071506,0.00013959,-0.00048922,-0.00048058,0.00017078,-0.00041036,0.0 0004890,0.00035302,0.00014623,0.00008419,0.00001970,0.00007474,0.00002 947,-0.00004878,0.00001814,0.00000027,0.00001410,-0.00003478,0.0001943 0,-0.00006039,-0.00000327,-0.00001669,0.00003035,0.00000026,0.00000934 ,-0.00000403,-0.00000185,-0.00000184,-0.00000387,0.00000203,-0.0000470 0,0.00001549,0.00000274,0.00413200,-0.00555577,0.00023073,0.00076753,- 0.00103517,0.00062206,-0.00036416,-0.00009279,-0.00002694,0.00009604,0 .00025155,0.00004664,0.00007972,-0.00008288,-0.00001539,-0.00061347,-0 .00124159,-0.00025770,0.00005408,-0.00026876,0.00018539,-0.00027540,0. 00018703,-0.00001039,0.00005674,-0.00041340,0.00055511,-0.03391855,0.0 5283525,-0.06593619,-0.01761705,0.02741314,-0.00520475,0.03794869,-0.0 5676278,0.06584193,0.00001099,0.00004092,-0.00026846,0.00090005,0.0000 9935,0.00025851,-0.00107768,-0.00000375,-0.00077756,-0.00087826,-0.003 60862,-0.00173786,0.00008157,-0.00033782,0.00080850,-0.00019136,0.0003 0914,0.00015091,-0.00026157,-0.00004611,-0.00013815,0.00025360,0.00016 613,-0.00003007,-0.00003841,0.00000122,0.00005643,-0.00002252,-0.00002 969,0.00001393,-0.00009978,0.00002964,0.00001989,-0.00005962,-0.000113 12,-0.00009322,-0.01619731,0.00026751,0.00938058,-0.00015085,0.0008888 2,0.00123452,-0.00011054,-0.00004876,-0.00001348,0.00055037,0.00013020 ,-0.00018189,0.00046763,-0.00040728,-0.00104098,0.00046393,0.00129716, 0.00008816,-0.00000533,-0.00000235,-0.00001959,0.00070648,-0.00047372, -0.00012653,0.00027027,0.00004758,-0.00027540,-0.23396039,0.00251845,0 .11603561,0.00819781,-0.00009243,-0.00374393,-0.01388825,-0.00024485,0 .00899126,0.25506485,-0.00000757,-0.00003323,-0.00013611,0.00058713,-0 .00009114,0.00030109,-0.00079451,0.00012430,-0.00020196,-0.00187560,-0 .00384357,-0.00233348,-0.00073318,0.00000338,0.00085081,-0.00019580,0. 00043216,0.00001087,-0.00026123,-0.00006503,-0.00007174,0.00023052,0.0 0021170,-0.00002141,-0.00002665,-0.00002028,0.00004231,-0.00000844,-0. 00003864,0.00001132,-0.00010168,0.00001705,0.00002869,-0.00002589,-0.0 0021536,-0.00004050,-0.02368217,-0.00160246,0.01443384,-0.00009798,0.0 0071059,0.00116037,0.00012133,-0.00003821,-0.00017751,0.00030184,0.000 03224,0.00028644,0.00016863,0.00007602,-0.00056614,-0.00094030,0.00147 172,0.00084464,0.00006398,-0.00008395,0.00008582,0.00047372,-0.0004126 7,-0.00031443,0.00023190,0.00039515,-0.00018703,0.00357047,-0.04872841 ,-0.00112568,0.00083725,-0.00095951,-0.00006073,0.02256546,0.00076696, -0.01594762,-0.00038067,0.05187312,0.00027734,0.00005858,0.00042283,0. 00109790,0.00098936,-0.00062905,-0.00137774,-0.00018393,-0.00057980,-0 .00064378,-0.00096138,0.00047606,-0.00035779,0.00009412,0.00003500,0.0 0009305,0.00014843,0.00005669,-0.00012267,0.00000762,-0.00000395,0.000 20177,-0.00005404,0.00000851,-0.00001913,-0.00001646,0.00000142,0.0000 2533,-0.00000094,0.00000073,0.00000488,-0.00000680,0.00000366,-0.00001 753,-0.00010358,0.00006209,-0.00613363,-0.00045708,0.00212467,-0.00128 844,-0.00045788,0.00041015,-0.00005961,0.00008104,-0.00004637,0.000027 38,0.00022540,0.00019550,-0.00027633,-0.00044119,0.00007132,0.00024329 ,0.00010433,-0.00008220,0.00015230,0.00000879,-0.00010231,-0.00012653, 0.00031443,0.00028664,-0.00028703,0.00013113,-0.00001039,0.11702990,-0 .00076370,-0.12307037,0.02850219,-0.00110211,-0.01447559,-0.00823054,- 0.00065208,0.00456061,-0.12868063,0.00303508,0.13050073,-0.31291267,0. ,-0.06356996,0.00345153,0.,-0.00339724,0.00217569,0.,0.00143422,-0.000 03305,0.,0.00004577,-0.00007441,0.,-0.00005821,-0.00005223,0.,-0.00015 393,0.00027983,0.,-0.00016929,-0.00041885,0.,0.00056481,0.00004708,0., -0.00070616,-0.00001817,0.,0.00001488,-0.00001427,0.,-0.00004793,-0.00 001803,0.,-0.00002172,-0.00012709,0.,0.00012008,0.00006585,0.,-0.00000 519,-0.00000676,-0.00000953,0.00001278,-0.00000676,0.00000953,0.000012 78,0.00002168,0.,-0.00002852,0.00006675,-0.00001766,-0.00004968,-0.000 06840,0.00005389,-0.00003094,0.00003341,-0.00002063,-0.00003491,-0.000 00624,0.00000418,-0.00000339,0.00006675,0.00001766,-0.00004968,-0.0000 6840,-0.00005389,-0.00003094,-0.00000624,-0.00000418,-0.00000339,0.000 03341,0.00002063,-0.00003491,0.33116801,0.,-0.05391043,0.,0.,0.0006456 0,0.,0.,0.00052421,0.,0.,0.00025855,0.,0.,-0.00000601,0.,0.,-0.0000436 3,0.,0.,0.00019809,0.,0.,0.00051779,0.,0.,-0.00052233,0.,0.,0.00003187 ,0.,0.,-0.00003286,0.,0.,-0.00004791,0.,0.,0.00008027,0.,0.,-0.0000485 2,0.,0.00000843,-0.00000471,0.00001439,-0.00000843,-0.00000471,-0.0000 1439,0.,0.00000568,0.,-0.00003286,-0.00000504,-0.00007891,0.00000459,0 .00001082,-0.00000552,0.00000337,0.00000592,0.00002403,0.00000235,-0.0 0000760,0.00001376,0.00003286,-0.00000504,0.00007891,-0.00000459,0.000 01082,0.00000552,-0.00000235,-0.00000760,-0.00001376,-0.00000337,0.000 00592,-0.00002403,0.,0.04856153,-0.05118697,0.,-0.05821381,-0.04139550 ,0.,-0.02696962,0.00296192,0.,-0.00431060,-0.00202214,0.,-0.00049533,0 .00046144,0.,-0.00050490,-0.00003147,0.,0.00011048,-0.00037700,0.,0.00 034279,0.00101961,0.,-0.00099119,0.00000947,0.,0.00089658,-0.00007594, 0.,-0.00003683,-0.00002036,0.,0.00004766,-0.00018444,0.,-0.00009059,-0 .00022477,0.,0.00020235,0.00010921,0.,-0.00000324,-0.00000588,-0.00001 810,0.00002032,-0.00000588,0.00001810,0.00002032,0.00002395,0.,-0.0000 4572,0.00004934,0.00007910,-0.00016586,-0.00007896,-0.00002679,0.00002 681,0.00004630,-0.00003811,-0.00000986,0.00001232,0.00001532,0.0000471 4,0.00004934,-0.00007910,-0.00016586,-0.00007896,0.00002679,0.00002681 ,0.00001232,-0.00001532,0.00004714,0.00004630,0.00003811,-0.00000986,0 .07032144,0.,0.08088044,-0.10552877,-0.09532809,0.03728294,0.00323210, 0.00270828,0.00302007,0.00083030,0.00130410,-0.00024406,-0.00010158,-0 .00020022,-0.00048266,0.00063460,-0.00008462,-0.00006777,-0.00015073,- 0.00006901,0.00069810,-0.00047962,-0.00053062,-0.00068824,0.00027667,0 .00040351,0.00092344,-0.00145812,0.00151844,-0.00121504,0.00004978,0.0 0004710,-0.00000780,0.00000711,0.00010297,0.00001382,0.00002591,0.0000 1665,0.00002538,0.00005410,-0.00001426,-0.00009036,-0.00003903,0.00003 085,-0.00001303,0.00000344,0.00000701,-0.00001101,0.00001477,0.0000027 2,0.00001042,-0.00001520,-0.00000337,0.00001948,-0.00001659,-0.0000114 3,0.00007820,-0.00000641,-0.00008687,-0.00001457,-0.00003168,0.0000279 2,-0.00001529,0.00002150,0.00001565,0.00004055,-0.00002295,0.00003516, -0.00003229,0.00003640,0.00005512,-0.00006136,0.00001920,0.00000911,0. 00002462,-0.00002738,-0.00001326,0.00001625,-0.01178921,-0.02685710,0. 01028265,0.10744244,-0.09363807,-0.22930067,0.06831050,0.00340239,0.00 797664,0.00605541,-0.00186076,0.00068257,-0.00097430,0.00039985,-0.000 22370,0.00029063,-0.00008756,-0.00000589,-0.00012816,0.00006109,-0.000 09888,0.00002600,0.00022187,-0.00003073,-0.00049264,-0.00047600,0.0000 9983,0.00118036,0.00051012,-0.00025547,-0.00062018,0.00003338,0.000010 58,0.00002065,0.00000015,0.00002839,-0.00007118,0.00001787,0.00001616, 0.00001065,-0.00004261,-0.00000847,-0.00009654,0.00002495,0.00001662,- 0.00002646,0.00000138,-0.00000620,0.00000201,0.00000999,0.00001534,0.0 0001820,0.00000008,-0.00000240,-0.00000517,-0.00001744,-0.00000658,-0. 00001355,0.00004789,-0.00004114,-0.00002984,0.00000019,0.00000087,0.00 000951,0.00000831,0.00002113,0.00002643,-0.00003364,-0.00001877,-0.000 07154,0.00008327,0.00003777,-0.00001109,0.00000157,0.00000842,0.000001 61,-0.00000340,0.00001128,0.00003640,0.00086825,0.00189464,-0.00160247 ,0.10369059,0.24054050,0.03426566,0.06482653,-0.07658032,0.01259869,0. 02906046,-0.03458185,0.00773412,0.00117012,0.00471528,-0.00087874,-0.0 0048692,-0.00150380,0.00097897,-0.00030470,0.00011360,-0.00065077,0.00 001330,0.00054718,-0.00044770,-0.00029003,-0.00047813,-0.00077228,-0.0 0046092,0.00080509,-0.00093032,0.00094812,-0.00028296,-0.00007812,0.00 001351,-0.00001107,-0.00002450,0.00007606,0.00001421,-0.00003787,0.000 06546,-0.00005017,-0.00011639,0.00022645,0.00038945,0.00003641,-0.0000 3323,0.00004190,-0.00000621,0.00000111,0.00000463,-0.00002691,-0.00001 524,-0.00002147,0.00001518,0.00000192,-0.00002192,0.00003473,0.0000011 6,-0.00000019,-0.00010055,0.00020300,0.00001910,0.00003004,-0.00003634 ,-0.00004826,-0.00002306,-0.00004860,-0.00007325,0.00028983,0.00012466 ,0.00008740,-0.00031740,-0.00025034,-0.00004334,-0.00002813,0.00000295 ,-0.00009188,0.00001311,0.00001863,-0.00015845,-0.00206539,-0.00669750 ,0.00467222,-0.04400094,-0.07998743,0.09572732,-0.10552877,0.09532809, 0.03728294,0.00323210,-0.00270828,0.00302007,0.00083030,-0.00130410,-0 .00024406,-0.00010158,0.00020022,-0.00048266,0.00063460,0.00008462,-0. 00006777,-0.00015073,0.00006901,0.00069810,-0.00047962,0.00053062,-0.0 0068824,0.00027667,-0.00040351,0.00092344,-0.00145812,-0.00151844,-0.0 0121504,0.00004978,-0.00004710,-0.00000780,0.00000711,-0.00010297,0.00 001382,0.00002591,-0.00001665,0.00002538,0.00005410,0.00001426,-0.0000 9036,-0.00003903,-0.00003085,-0.00001303,0.00001477,-0.00000272,0.0000 1042,0.00000344,-0.00000701,-0.00001101,-0.00001520,0.00000337,0.00001 948,-0.00002295,-0.00003516,-0.00003229,0.00003640,-0.00005512,-0.0000 6136,-0.00002738,0.00001326,0.00001625,0.00001920,-0.00000911,0.000024 62,-0.00001659,0.00001143,0.00007820,-0.00000641,0.00008687,-0.0000145 7,0.00002150,-0.00001565,0.00004055,-0.00003168,-0.00002792,-0.0000152 9,-0.01178921,0.02685710,0.01028265,0.00701895,-0.01322369,-0.00549148 ,0.10744244,0.09363807,-0.22930067,-0.06831050,-0.00340239,0.00797664, -0.00605541,0.00186076,0.00068257,0.00097430,-0.00039985,-0.00022370,- 0.00029063,0.00008756,-0.00000589,0.00012816,-0.00006109,-0.00009888,- 0.00002600,-0.00022187,-0.00003073,0.00049264,0.00047600,0.00009983,-0 .00118036,-0.00051012,-0.00025547,0.00062018,-0.00003338,0.00001058,-0 .00002065,-0.00000015,0.00002839,0.00007118,-0.00001787,0.00001616,-0. 00001064,0.00004261,-0.00000847,0.00009654,-0.00002495,0.00001662,0.00 002646,-0.00000999,0.00001534,-0.00001820,-0.00000138,-0.00000620,-0.0 0000201,-0.00000008,-0.00000240,0.00000517,0.00003364,-0.00001877,0.00 007154,-0.00008327,0.00003777,0.00001109,0.00000340,0.00001128,-0.0000 3640,-0.00000157,0.00000842,-0.00000161,0.00001744,-0.00000658,0.00001 355,-0.00004789,-0.00004114,0.00002984,-0.00000831,0.00002113,-0.00002 643,-0.00000019,0.00000087,-0.00000951,-0.00086825,0.00189464,0.001602 47,0.01322369,-0.02136184,-0.00814217,-0.10369059,0.24054050,0.0342656 6,-0.06482653,-0.07658032,0.01259869,-0.02906046,-0.03458185,0.0077341 2,-0.00117012,0.00471528,-0.00087874,0.00048692,-0.00150380,0.00097897 ,0.00030470,0.00011360,-0.00065077,-0.00001330,0.00054718,-0.00044770, 0.00029003,-0.00047813,-0.00077228,0.00046092,0.00080509,-0.00093032,- 0.00094812,-0.00028296,-0.00007812,-0.00001351,-0.00001107,-0.00002450 ,-0.00007606,0.00001421,-0.00003787,-0.00006546,-0.00005017,-0.0001163 9,-0.00022645,0.00038945,0.00003641,0.00003323,0.00004190,-0.00002691, 0.00001524,-0.00002147,-0.00000621,-0.00000111,0.00000463,0.00001518,- 0.00000192,-0.00002192,0.00028983,-0.00012466,0.00008740,-0.00031740,0 .00025034,-0.00004334,0.00001311,-0.00001863,-0.00015845,-0.00002813,- 0.00000295,-0.00009188,0.00003473,-0.00000116,-0.00000019,-0.00010055, -0.00020300,0.00001910,-0.00002306,0.00004860,-0.00007325,0.00003004,0 .00003634,-0.00004826,-0.00206539,0.00669750,0.00467222,-0.00549148,0. 00814217,0.00680970,-0.04400094,0.07998743,0.09572732\\-0.00003793,0., 0.00002633,-0.00002572,0.,-0.00007542,-0.00005423,0.,0.00004976,0.0000 4453,0.,0.00002089,0.00000397,0.,0.00001579,0.00000517,0.,-0.00001062, -0.00002202,0.,-0.00001579,0.00010679,0.,0.00001471,-0.00000280,0.,0.0 0000508,0.00000136,0.,0.00000100,0.00000421,0.,-0.00001814,-0.00000323 ,0.,-0.00001330,0.00004094,0.,-0.00000604,-0.00003251,0.,-0.00005408,- 0.00000332,0.00000523,-0.00000559,-0.00000332,-0.00000523,-0.00000559, -0.00000854,0.,0.00001857,0.00000171,-0.00001114,0.00002908,-0.0000029 2,-0.00000458,0.00001974,-0.00000446,0.00001157,0.00000162,-0.00000114 ,0.00000223,0.00000237,0.00000171,0.00001114,0.00002908,-0.00000292,0. 00000458,0.00001974,-0.00000114,-0.00000223,0.00000237,-0.00000446,-0. 00001157,0.00000162,0.00000333,0.,-0.00001726,-0.00000152,0.00000242,- 0.00001796,-0.00000152,-0.00000242,-0.00001796\\\@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 15 minutes 40.5 seconds. File lengths (MBytes): RWF= 125 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun May 26 20:04:21 2019.