Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124460/Gau-15720.inp" -scrdir="/scratch/webmo-13362/124460/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15721. 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 18-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; ------ 14. B1 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 H 16 B16 15 A15 14 D14 0 H 15 B17 14 A16 13 D15 0 O 14 B18 13 A17 12 D16 0 C 19 B19 14 A18 13 D17 0 H 20 B20 19 A19 14 D18 0 H 20 B21 19 A20 14 D19 0 H 20 B22 19 A21 14 D20 0 H 13 B23 12 A22 11 D21 0 H 12 B24 11 A23 16 D22 0 H 5 B25 4 A24 3 D23 0 H 4 B26 3 A25 8 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.5 B2 1.5 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.54 B11 1.4245 B12 1.4245 B13 1.4245 B14 1.4245 B15 1.4245 B16 1.09 B17 1.09 B18 1.5 B19 1.5 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.09 B26 1.09 B27 1.09 B28 1.09 B29 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 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 109.47122 A20 109.47122 A21 109.47122 A22 120. A23 120. A24 120. A25 120. A26 109.47122 A27 109.47122 A28 109.47122 D1 -180. D2 -180. D3 0. D4 0. D5 0. D6 -180. D7 -180. D8 -180. D9 37.03189 D10 -180. D11 0. D12 0. D13 0. D14 -180. D15 180. D16 -180. D17 0. D18 -180. D19 -60. D20 60. D21 -180. D22 180. D23 -180. D24 -180. D25 180. D26 -60. D27 60. 6 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(1,28) 1.09 estimate D2E/DX2 ! ! R3 R(1,29) 1.09 estimate D2E/DX2 ! ! R4 R(1,30) 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(4,27) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,26) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,11) 1.54 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.09 estimate D2E/DX2 ! ! R17 R(11,12) 1.4245 estimate D2E/DX2 ! ! R18 R(11,16) 1.4245 estimate D2E/DX2 ! ! R19 R(12,13) 1.4245 estimate D2E/DX2 ! ! R20 R(12,25) 1.09 estimate D2E/DX2 ! ! R21 R(13,14) 1.4245 estimate D2E/DX2 ! ! R22 R(13,24) 1.09 estimate D2E/DX2 ! ! R23 R(14,15) 1.4245 estimate D2E/DX2 ! ! R24 R(14,19) 1.5 estimate D2E/DX2 ! ! R25 R(15,16) 1.4245 estimate D2E/DX2 ! ! R26 R(15,18) 1.09 estimate D2E/DX2 ! ! R27 R(16,17) 1.09 estimate D2E/DX2 ! ! R28 R(19,20) 1.5 estimate D2E/DX2 ! ! R29 R(20,21) 1.09 estimate D2E/DX2 ! ! R30 R(20,22) 1.09 estimate D2E/DX2 ! ! R31 R(20,23) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,28) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,29) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,30) 109.4712 estimate D2E/DX2 ! ! A4 A(28,1,29) 109.4712 estimate D2E/DX2 ! ! A5 A(28,1,30) 109.4712 estimate D2E/DX2 ! ! A6 A(29,1,30) 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(3,4,27) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,27) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,26) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,26) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A26 A(6,11,12) 120.0 estimate D2E/DX2 ! ! A27 A(6,11,16) 120.0 estimate D2E/DX2 ! ! A28 A(12,11,16) 120.0 estimate D2E/DX2 ! ! A29 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A30 A(11,12,25) 120.0 estimate D2E/DX2 ! ! A31 A(13,12,25) 120.0 estimate D2E/DX2 ! ! A32 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A33 A(12,13,24) 120.0 estimate D2E/DX2 ! ! A34 A(14,13,24) 120.0 estimate D2E/DX2 ! ! A35 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A36 A(13,14,19) 120.0 estimate D2E/DX2 ! ! A37 A(15,14,19) 120.0 estimate D2E/DX2 ! ! A38 A(14,15,16) 120.0 estimate D2E/DX2 ! ! A39 A(14,15,18) 120.0 estimate D2E/DX2 ! ! A40 A(16,15,18) 120.0 estimate D2E/DX2 ! ! A41 A(11,16,15) 120.0 estimate D2E/DX2 ! ! A42 A(11,16,17) 120.0 estimate D2E/DX2 ! ! A43 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A44 A(14,19,20) 120.0 estimate D2E/DX2 ! ! A45 A(19,20,21) 109.4712 estimate D2E/DX2 ! ! A46 A(19,20,22) 109.4712 estimate D2E/DX2 ! ! A47 A(19,20,23) 109.4712 estimate D2E/DX2 ! ! A48 A(21,20,22) 109.4712 estimate D2E/DX2 ! ! A49 A(21,20,23) 109.4712 estimate D2E/DX2 ! ! A50 A(22,20,23) 109.4712 estimate D2E/DX2 ! ! D1 D(28,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(29,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(30,1,2,3) 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(2,3,4,27) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,27) 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(3,4,5,26) 180.0 estimate D2E/DX2 ! ! D16 D(27,4,5,6) -180.0 estimate D2E/DX2 ! ! D17 D(27,4,5,26) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D20 D(26,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(26,5,6,11) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 37.0319 estimate D2E/DX2 ! ! D27 D(5,6,11,16) -142.9681 estimate D2E/DX2 ! ! D28 D(7,6,11,12) -142.9681 estimate D2E/DX2 ! ! D29 D(7,6,11,16) 37.0319 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) -180.0 estimate D2E/DX2 ! ! D32 D(10,7,8,3) -180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,9) 0.0 estimate D2E/DX2 ! ! D34 D(6,11,12,13) -180.0 estimate D2E/DX2 ! ! D35 D(6,11,12,25) 0.0 estimate D2E/DX2 ! ! D36 D(16,11,12,13) 0.0 estimate D2E/DX2 ! ! D37 D(16,11,12,25) 180.0 estimate D2E/DX2 ! ! D38 D(6,11,16,15) -180.0 estimate D2E/DX2 ! ! D39 D(6,11,16,17) 0.0 estimate D2E/DX2 ! ! D40 D(12,11,16,15) 0.0 estimate D2E/DX2 ! ! D41 D(12,11,16,17) 180.0 estimate D2E/DX2 ! ! D42 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D43 D(11,12,13,24) -180.0 estimate D2E/DX2 ! ! D44 D(25,12,13,14) 180.0 estimate D2E/DX2 ! ! D45 D(25,12,13,24) 0.0 estimate D2E/DX2 ! ! D46 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D47 D(12,13,14,19) -180.0 estimate D2E/DX2 ! ! D48 D(24,13,14,15) 180.0 estimate D2E/DX2 ! ! D49 D(24,13,14,19) 0.0 estimate D2E/DX2 ! ! D50 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D51 D(13,14,15,18) 180.0 estimate D2E/DX2 ! ! D52 D(19,14,15,16) -180.0 estimate D2E/DX2 ! ! D53 D(19,14,15,18) 0.0 estimate D2E/DX2 ! ! D54 D(13,14,19,20) 0.0 estimate D2E/DX2 ! ! D55 D(15,14,19,20) 180.0 estimate D2E/DX2 ! ! D56 D(14,15,16,11) 0.0 estimate D2E/DX2 ! ! D57 D(14,15,16,17) 180.0 estimate D2E/DX2 ! ! D58 D(18,15,16,11) 180.0 estimate D2E/DX2 ! ! D59 D(18,15,16,17) 0.0 estimate D2E/DX2 ! ! D60 D(14,19,20,21) 180.0 estimate D2E/DX2 ! ! D61 D(14,19,20,22) -60.0 estimate D2E/DX2 ! ! D62 D(14,19,20,23) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 153 maximum allowed number of steps= 180. 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 6 0 5.100024 0.000000 4.444500 12 6 0 5.224437 -0.742979 5.653509 13 6 0 6.458090 -0.742979 6.365759 14 6 0 7.567330 0.000000 5.869000 15 6 0 7.442916 0.742979 4.659991 16 6 0 6.209263 0.742979 3.947741 17 1 0 6.114064 1.311493 3.022630 18 1 0 8.291685 1.311493 4.279880 19 8 0 8.866368 0.000000 6.619000 20 6 0 8.997376 -0.782358 7.892088 21 1 0 10.004951 -0.662403 8.290213 22 1 0 8.273188 -0.416119 8.619770 23 1 0 8.809187 -1.837064 7.691392 24 1 0 6.553289 -1.311493 7.290870 25 1 0 4.375668 -1.311493 6.033620 26 1 0 2.532691 0.000000 5.476750 27 1 0 0.355070 0.000000 4.219500 28 1 0 -1.027662 0.000000 -0.363333 29 1 0 0.513831 0.889981 -0.363333 30 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 C 6.764896 5.889000 4.389000 3.878194 2.567982 12 C 7.733623 6.715534 5.248300 4.458391 3.066300 13 C 9.098453 8.120010 6.641334 5.866065 4.458391 14 C 9.576515 8.738000 7.238000 6.641334 5.248300 15 C 8.812748 8.120010 6.641334 6.266614 4.973629 16 C 7.395379 6.715534 5.248300 4.973629 3.776497 17 H 6.945364 6.435852 5.049896 5.032835 4.050564 18 H 9.422814 8.843064 7.398482 7.140281 5.907406 19 O 11.064522 10.238000 8.738000 8.120010 6.715534 20 C 11.993745 11.064522 9.576515 8.812748 7.395379 21 H 13.010205 12.109699 10.616773 9.876057 8.456386 22 H 11.954883 10.922908 9.454411 8.559651 7.144573 23 H 11.837825 10.922908 9.454411 8.712782 7.327337 24 H 9.890521 8.843064 7.398482 6.511935 5.130218 25 H 7.567764 6.435852 5.049896 4.092812 2.797992 26 H 6.034013 4.714771 3.454536 2.184034 1.090000 27 H 4.234413 2.742582 2.184034 1.090000 2.184034 28 H 1.090000 2.127933 3.499006 4.660218 5.936279 29 H 1.090000 2.127933 2.870214 4.208648 5.237476 30 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 C 1.540000 2.567982 3.878194 4.750285 2.767081 12 C 2.567982 3.776497 4.973629 5.907406 4.050564 13 C 3.878194 4.973629 6.266614 7.140281 5.032835 14 C 4.389000 5.248300 6.641334 7.398482 5.049896 15 C 3.878194 4.458391 5.866065 6.511935 4.092812 16 C 2.567982 3.066300 4.458391 5.130218 2.797992 17 H 2.767081 2.797992 4.092812 4.601766 2.329524 18 H 4.750285 5.130218 6.511935 7.040685 4.601766 19 O 5.889000 6.715534 8.120010 8.843064 6.435852 20 C 6.764896 7.733623 9.098453 9.890521 7.567764 21 H 7.788696 8.708798 10.093027 10.852542 8.475671 22 H 6.703767 7.814011 9.125868 9.995418 7.789819 23 H 6.703767 7.642893 8.979784 9.759076 7.484148 24 H 4.750285 5.907406 7.140281 8.044471 6.026485 25 H 2.767081 4.050564 5.032835 6.026485 4.535300 26 H 2.184034 3.454536 3.939000 5.029000 4.355242 27 H 3.454536 3.939000 3.454536 4.355242 5.029000 28 H 6.267902 5.460037 4.036116 3.651571 6.099373 29 H 5.260704 4.266195 2.912384 2.350685 4.762407 30 H 5.260704 4.266195 2.912384 2.350685 4.762407 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 C 2.849000 2.467306 1.424500 0.000000 15 C 2.467306 2.849000 2.467306 1.424500 0.000000 16 C 1.424500 2.467306 2.849000 2.467306 1.424500 17 H 2.184034 3.454536 3.939000 3.454536 2.184034 18 H 3.454536 3.939000 3.454536 2.184034 1.090000 19 O 4.349000 3.840293 2.532973 1.500000 2.532973 20 C 5.261872 4.387237 2.962972 2.598076 3.897365 21 H 6.267902 5.460037 4.036116 3.499006 4.660218 22 H 5.260704 4.266195 2.912384 2.870214 4.208648 23 H 5.260704 4.266195 2.912384 2.870214 4.208648 24 H 3.454536 2.184034 1.090000 2.184034 3.454536 25 H 2.184034 1.090000 2.184034 3.454536 3.939000 26 H 2.767081 2.797992 4.092812 5.049896 5.032835 27 H 4.750285 5.130218 6.511935 7.398482 7.140281 28 H 7.788696 8.708798 10.093027 10.616773 9.876057 29 H 6.703767 7.814011 9.125868 9.454411 8.559651 30 H 6.703767 7.642893 8.979784 9.454411 8.712782 16 17 18 19 20 16 C 0.000000 17 H 1.090000 0.000000 18 H 2.184034 2.514500 0.000000 19 O 3.840293 4.714771 2.742582 0.000000 20 C 5.065383 6.034013 4.234413 1.500000 0.000000 21 H 5.936279 6.839787 4.786889 2.127933 1.090000 22 H 5.237476 6.242951 4.671149 2.127933 1.090000 23 H 5.237476 6.242951 4.671149 2.127933 1.090000 24 H 3.939000 5.029000 4.355242 2.742582 2.571965 25 H 3.454536 4.355242 5.029000 4.714771 5.009398 26 H 4.050564 4.535300 6.026485 6.435852 6.945364 27 H 5.907406 6.026485 8.044471 8.843064 9.422814 28 H 8.456386 8.011805 10.494269 12.109699 13.010205 29 H 7.144573 6.557822 9.068193 10.922908 11.954883 30 H 7.327337 6.904625 9.322067 10.922908 11.837825 21 22 23 24 25 21 H 0.000000 22 H 1.779963 0.000000 23 H 1.779963 1.779963 0.000000 24 H 3.651571 2.350685 2.350685 0.000000 25 H 6.099373 4.762407 4.762407 2.514500 0.000000 26 H 8.011805 6.557822 6.904625 4.601766 2.329524 27 H 10.494269 9.068193 9.322067 7.040685 4.601766 28 H 14.037136 12.937353 12.845895 10.852542 8.475671 29 H 12.937353 11.941929 11.879744 9.995418 7.789819 30 H 12.845895 11.879744 11.601229 9.759076 7.484148 26 27 28 29 30 26 H 0.000000 27 H 2.514500 0.000000 28 H 6.839787 4.786889 0.000000 29 H 6.242951 4.671149 1.779963 0.000000 30 H 6.242951 4.671149 1.779963 1.779963 0.000000 Stoichiometry C14H14O2 Framework group C2[X(C14H14O2)] Deg. of freedom 43 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231794 5.869000 0.342137 2 8 0 0.000000 5.119000 -0.070396 3 6 0 0.000000 3.619000 -0.070396 4 6 0 1.169794 2.906750 -0.462165 5 6 0 1.169794 1.482250 -0.462165 6 6 0 0.000000 0.770000 -0.070396 7 6 0 -1.169794 1.482250 0.321373 8 6 0 -1.169794 2.906750 0.321373 9 1 0 -2.064897 3.451750 0.621148 10 1 0 -2.064897 0.937250 0.621148 11 6 0 0.000000 -0.770000 -0.070396 12 6 0 1.169794 -1.482250 0.321373 13 6 0 1.169794 -2.906750 0.321373 14 6 0 0.000000 -3.619000 -0.070396 15 6 0 -1.169794 -2.906750 -0.462165 16 6 0 -1.169794 -1.482250 -0.462165 17 1 0 -2.064897 -0.937250 -0.761940 18 1 0 -2.064897 -3.451750 -0.761940 19 8 0 0.000000 -5.119000 -0.070396 20 6 0 1.231794 -5.869000 0.342137 21 1 0 1.042929 -6.940648 0.278886 22 1 0 2.056408 -5.605676 -0.320261 23 1 0 1.491148 -5.605676 1.367562 24 1 0 2.064897 -3.451750 0.621148 25 1 0 2.064897 -0.937250 0.621148 26 1 0 2.064897 0.937250 -0.761940 27 1 0 2.064897 3.451750 -0.761940 28 1 0 -1.042929 6.940648 0.278886 29 1 0 -2.056408 5.605676 -0.320261 30 1 0 -1.491148 5.605676 1.367562 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2599485 0.1788024 0.1686147 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 274 symmetry adapted cartesian basis functions of B symmetry. There are 258 symmetry adapted basis functions of A symmetry. There are 258 symmetry adapted basis functions of B symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 955.4687010814 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.42D-06 NBF= 258 258 NBsUse= 513 1.00D-06 EigRej= 9.96D-07 NBFU= 256 257 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) 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. SCF Done: E(RM062X) = -692.207552349 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.64849 -19.64849 -10.62154 -10.62154 -10.59542 Alpha occ. eigenvalues -- -10.59542 -10.56623 -10.56585 -10.56046 -10.56045 Alpha occ. eigenvalues -- -10.56008 -10.56007 -10.55905 -10.55905 -10.55846 Alpha occ. eigenvalues -- -10.55845 -1.12609 -1.12609 -0.96445 -0.94182 Alpha occ. eigenvalues -- -0.86737 -0.84890 -0.84146 -0.82097 -0.78896 Alpha occ. eigenvalues -- -0.77277 -0.70974 -0.69056 -0.68329 -0.65334 Alpha occ. eigenvalues -- -0.60646 -0.58101 -0.55668 -0.55052 -0.53043 Alpha occ. eigenvalues -- -0.52599 -0.52595 -0.52355 -0.52316 -0.50256 Alpha occ. eigenvalues -- -0.49392 -0.48945 -0.47898 -0.47452 -0.45103 Alpha occ. eigenvalues -- -0.43924 -0.43296 -0.42279 -0.40670 -0.39319 Alpha occ. eigenvalues -- -0.39314 -0.38738 -0.37415 -0.31150 -0.31088 Alpha occ. eigenvalues -- -0.30478 -0.26174 Alpha virt. eigenvalues -- -0.00500 0.00068 0.00622 0.00727 0.01200 Alpha virt. eigenvalues -- 0.02249 0.02275 0.03298 0.03774 0.03950 Alpha virt. eigenvalues -- 0.04373 0.04519 0.05076 0.05417 0.05921 Alpha virt. eigenvalues -- 0.06120 0.06172 0.06960 0.07415 0.09141 Alpha virt. eigenvalues -- 0.09382 0.09511 0.10311 0.10759 0.11560 Alpha virt. eigenvalues -- 0.11821 0.11984 0.12088 0.13057 0.13446 Alpha virt. eigenvalues -- 0.13780 0.14124 0.14295 0.14890 0.15255 Alpha virt. eigenvalues -- 0.15492 0.15564 0.16074 0.17326 0.17414 Alpha virt. eigenvalues -- 0.18136 0.18320 0.18912 0.19268 0.19633 Alpha virt. eigenvalues -- 0.19693 0.20399 0.20652 0.21220 0.21225 Alpha virt. eigenvalues -- 0.21755 0.21921 0.22246 0.22803 0.23301 Alpha virt. eigenvalues -- 0.23312 0.23461 0.23527 0.24220 0.24724 Alpha virt. eigenvalues -- 0.24806 0.25038 0.25161 0.26063 0.26293 Alpha virt. eigenvalues -- 0.26711 0.27469 0.27639 0.27807 0.28248 Alpha virt. eigenvalues -- 0.28646 0.29124 0.29256 0.30041 0.30690 Alpha virt. eigenvalues -- 0.31873 0.32678 0.32730 0.32987 0.33113 Alpha virt. eigenvalues -- 0.33551 0.33887 0.35391 0.35593 0.36181 Alpha virt. eigenvalues -- 0.36534 0.37222 0.37997 0.39394 0.39782 Alpha virt. eigenvalues -- 0.41722 0.41950 0.43275 0.43416 0.45724 Alpha virt. eigenvalues -- 0.45855 0.48921 0.50418 0.50747 0.51231 Alpha virt. eigenvalues -- 0.52068 0.52968 0.53215 0.54204 0.55071 Alpha virt. eigenvalues -- 0.55267 0.55886 0.56165 0.57515 0.57774 Alpha virt. eigenvalues -- 0.58282 0.58373 0.59727 0.60029 0.60119 Alpha virt. eigenvalues -- 0.61124 0.62350 0.63446 0.63989 0.64079 Alpha virt. eigenvalues -- 0.64522 0.64532 0.65592 0.65607 0.66539 Alpha virt. eigenvalues -- 0.66601 0.67435 0.67625 0.67837 0.68221 Alpha virt. eigenvalues -- 0.68579 0.69185 0.70107 0.70970 0.71528 Alpha virt. eigenvalues -- 0.71742 0.71905 0.73057 0.73059 0.74470 Alpha virt. eigenvalues -- 0.74726 0.75045 0.75509 0.76987 0.77154 Alpha virt. eigenvalues -- 0.77599 0.78499 0.78869 0.79059 0.79604 Alpha virt. eigenvalues -- 0.79727 0.81839 0.82494 0.82867 0.83901 Alpha virt. eigenvalues -- 0.84693 0.84905 0.85655 0.85700 0.86673 Alpha virt. eigenvalues -- 0.86786 0.87049 0.87534 0.88065 0.88366 Alpha virt. eigenvalues -- 0.89513 0.91006 0.91705 0.92544 0.92599 Alpha virt. eigenvalues -- 0.93719 0.94652 0.95547 0.95858 0.97109 Alpha virt. eigenvalues -- 0.99710 1.01052 1.01328 1.03707 1.05827 Alpha virt. eigenvalues -- 1.06363 1.07138 1.08365 1.08635 1.09960 Alpha virt. eigenvalues -- 1.11737 1.12101 1.13314 1.15462 1.17212 Alpha virt. eigenvalues -- 1.17266 1.18842 1.19414 1.20411 1.20697 Alpha virt. eigenvalues -- 1.22822 1.22851 1.23029 1.24094 1.24425 Alpha virt. eigenvalues -- 1.25951 1.26206 1.27689 1.28137 1.30080 Alpha virt. eigenvalues -- 1.30210 1.32739 1.33706 1.34657 1.35455 Alpha virt. eigenvalues -- 1.35551 1.36205 1.37543 1.37565 1.38875 Alpha virt. eigenvalues -- 1.39523 1.40519 1.40937 1.42366 1.42967 Alpha virt. eigenvalues -- 1.43808 1.44992 1.45391 1.47925 1.48819 Alpha virt. eigenvalues -- 1.48837 1.52949 1.54445 1.55418 1.57879 Alpha virt. eigenvalues -- 1.58318 1.58382 1.59892 1.61378 1.64101 Alpha virt. eigenvalues -- 1.64639 1.65721 1.66161 1.67528 1.67954 Alpha virt. eigenvalues -- 1.70806 1.72440 1.74817 1.74870 1.76495 Alpha virt. eigenvalues -- 1.76793 1.79240 1.79834 1.80190 1.81076 Alpha virt. eigenvalues -- 1.81326 1.84235 1.87153 1.87376 1.89260 Alpha virt. eigenvalues -- 1.91462 1.92615 1.93143 1.97467 1.99611 Alpha virt. eigenvalues -- 2.00046 2.00510 2.01393 2.01958 2.15956 Alpha virt. eigenvalues -- 2.16023 2.18158 2.19976 2.20758 2.21556 Alpha virt. eigenvalues -- 2.23386 2.23957 2.25199 2.26591 2.26691 Alpha virt. eigenvalues -- 2.27315 2.34676 2.34874 2.37178 2.37555 Alpha virt. eigenvalues -- 2.39176 2.39608 2.40937 2.41796 2.41889 Alpha virt. eigenvalues -- 2.42526 2.47766 2.49757 2.54964 2.59679 Alpha virt. eigenvalues -- 2.59699 2.60989 2.62536 2.64704 2.66560 Alpha virt. eigenvalues -- 2.66748 2.71488 2.71855 2.74237 2.75792 Alpha virt. eigenvalues -- 2.76880 2.78444 2.79038 2.79405 2.81206 Alpha virt. eigenvalues -- 2.82011 2.83714 2.84578 2.89192 2.89799 Alpha virt. eigenvalues -- 2.90437 2.91066 2.91092 2.93526 2.95298 Alpha virt. eigenvalues -- 2.95768 2.96406 3.00050 3.02305 3.03485 Alpha virt. eigenvalues -- 3.04526 3.04659 3.07813 3.11176 3.11308 Alpha virt. eigenvalues -- 3.12493 3.14665 3.15115 3.16225 3.16342 Alpha virt. eigenvalues -- 3.16899 3.18383 3.19992 3.23285 3.23735 Alpha virt. eigenvalues -- 3.24723 3.26455 3.28825 3.28827 3.29935 Alpha virt. eigenvalues -- 3.31304 3.32045 3.32664 3.33145 3.33977 Alpha virt. eigenvalues -- 3.36138 3.36409 3.36507 3.37880 3.37897 Alpha virt. eigenvalues -- 3.38477 3.39711 3.40757 3.41731 3.43683 Alpha virt. eigenvalues -- 3.44909 3.46652 3.47635 3.48155 3.50148 Alpha virt. eigenvalues -- 3.50982 3.51417 3.53687 3.53858 3.53925 Alpha virt. eigenvalues -- 3.55711 3.56182 3.56757 3.57707 3.59159 Alpha virt. eigenvalues -- 3.60144 3.60175 3.61688 3.62631 3.63017 Alpha virt. eigenvalues -- 3.63284 3.65862 3.67273 3.68486 3.69925 Alpha virt. eigenvalues -- 3.70236 3.71426 3.71926 3.73396 3.76659 Alpha virt. eigenvalues -- 3.78695 3.79798 3.81476 3.82276 3.83745 Alpha virt. eigenvalues -- 3.86247 3.87251 3.88798 3.90501 3.90721 Alpha virt. eigenvalues -- 3.94061 3.94339 3.97329 3.98130 3.99378 Alpha virt. eigenvalues -- 3.99662 4.01783 4.07391 4.08126 4.10425 Alpha virt. eigenvalues -- 4.12095 4.12753 4.14224 4.20115 4.20117 Alpha virt. eigenvalues -- 4.21675 4.22225 4.30809 4.41187 4.46982 Alpha virt. eigenvalues -- 4.47128 4.51022 4.60512 4.66279 4.74880 Alpha virt. eigenvalues -- 4.74983 4.97030 5.14588 5.16128 5.17396 Alpha virt. eigenvalues -- 5.17630 5.46023 5.46094 5.71791 5.71997 Alpha virt. eigenvalues -- 6.95171 6.95182 7.00649 7.00669 7.05030 Alpha virt. eigenvalues -- 7.05056 7.37267 7.37632 7.47794 7.47880 Alpha virt. eigenvalues -- 23.71895 23.80990 23.93770 23.99026 23.99907 Alpha virt. eigenvalues -- 24.01733 24.02524 24.04581 24.05366 24.12363 Alpha virt. eigenvalues -- 24.12873 24.14851 24.18347 24.25087 50.12747 Alpha virt. eigenvalues -- 50.13107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031928 0.141292 -0.011919 0.077169 0.027635 -0.024102 2 O 0.141292 8.288388 0.532813 -0.515737 -0.005563 -0.032572 3 C -0.011919 0.532813 6.685420 0.269425 -0.028986 -0.526111 4 C 0.077169 -0.515737 0.269425 8.972818 -0.329717 -0.237828 5 C 0.027635 -0.005563 -0.028986 -0.329717 7.776555 -0.096701 6 C -0.024102 -0.032572 -0.526111 -0.237828 -0.096701 6.554421 7 C -0.073247 0.021269 -0.427248 -0.960200 -0.810064 1.259596 8 C -0.142098 0.032232 -0.022586 -1.397878 -0.808461 -0.821886 9 H 0.004685 -0.008552 -0.087682 -0.021339 -0.000111 0.033061 10 H 0.000127 -0.000283 -0.018087 -0.004639 -0.010517 -0.025110 11 C 0.005260 -0.001205 -0.197974 0.037991 0.077819 -0.389873 12 C 0.001779 0.000385 0.014081 0.026244 0.925555 -1.164277 13 C 0.000262 0.000131 0.071597 -0.161702 0.063913 0.556769 14 C 0.000078 -0.000012 -0.002490 0.013765 -0.027195 -0.197974 15 C -0.000227 0.000076 0.013765 -0.029198 0.183600 0.037991 16 C -0.002440 -0.001042 -0.027195 0.183600 -0.833119 0.077819 17 H -0.000010 0.000001 -0.000459 -0.001550 -0.000276 0.020520 18 H 0.000000 0.000000 0.000022 -0.000034 -0.001173 0.003612 19 O 0.000000 0.000000 -0.000012 0.000076 -0.001042 -0.001205 20 C 0.000000 0.000000 0.000078 -0.000227 -0.002440 0.005260 21 H 0.000000 0.000000 0.000000 0.000000 0.000003 -0.000037 22 H 0.000000 0.000000 -0.000003 -0.000008 0.000080 -0.000334 23 H 0.000000 0.000000 0.000001 0.000011 -0.000020 0.000100 24 H 0.000000 0.000000 -0.000018 -0.000094 -0.002483 0.004011 25 H -0.000003 0.000001 0.000684 -0.005978 0.014815 0.024341 26 H 0.000070 -0.000223 -0.005286 -0.007816 0.397006 -0.041688 27 H 0.000702 0.001852 0.006296 0.332684 -0.043645 0.017121 28 H 0.399626 -0.042261 0.013543 0.005799 -0.001053 0.001020 29 H 0.413565 -0.029666 -0.035335 -0.007014 -0.001992 0.000430 30 H 0.417353 -0.029915 -0.035080 -0.013356 -0.000329 -0.002315 7 8 9 10 11 12 1 C -0.073247 -0.142098 0.004685 0.000127 0.005260 0.001779 2 O 0.021269 0.032232 -0.008552 -0.000283 -0.001205 0.000385 3 C -0.427248 -0.022586 -0.087682 -0.018087 -0.197974 0.014081 4 C -0.960200 -1.397878 -0.021339 -0.004639 0.037991 0.026244 5 C -0.810064 -0.808461 -0.000111 -0.010517 0.077819 0.925555 6 C 1.259596 -0.821886 0.033061 -0.025110 -0.389873 -1.164277 7 C 9.163353 -1.026219 -0.004746 0.379984 -1.164277 -0.807915 8 C -1.026219 8.858759 0.418214 -0.008061 0.556769 0.221321 9 H -0.004746 0.418214 0.539525 -0.003430 0.004011 0.001162 10 H 0.379984 -0.008061 -0.003430 0.519610 0.024341 0.000386 11 C -1.164277 0.556769 0.004011 0.024341 6.554421 1.259596 12 C -0.807915 0.221321 0.001162 0.000386 1.259596 9.163353 13 C 0.221321 -0.134028 -0.000088 -0.004678 -0.821886 -1.026219 14 C 0.014081 0.071597 -0.000018 0.000684 -0.526111 -0.427248 15 C 0.026244 -0.161702 -0.000094 -0.005978 -0.237828 -0.960200 16 C 0.925555 0.063913 -0.002483 0.014815 -0.096701 -0.810064 17 H 0.014969 -0.011946 0.000048 0.001381 -0.041688 -0.016133 18 H 0.002557 -0.000277 0.000000 0.000041 0.017121 -0.012737 19 O 0.000385 0.000131 0.000000 0.000001 -0.032572 0.021269 20 C 0.001779 0.000262 0.000000 -0.000003 -0.024102 -0.073247 21 H -0.000004 -0.000001 0.000000 0.000000 0.001020 0.002513 22 H -0.000014 0.000005 0.000000 0.000000 0.000430 0.017572 23 H 0.000004 0.000000 0.000000 0.000000 -0.002315 0.005000 24 H 0.001162 -0.000088 0.000000 0.000001 0.033061 -0.004746 25 H 0.000386 -0.004678 0.000001 0.000086 -0.025110 0.379984 26 H -0.016133 -0.004676 0.000068 -0.000316 0.020520 0.014969 27 H -0.012737 0.039436 -0.000145 0.000061 0.003612 0.002557 28 H 0.002513 0.002356 0.000208 -0.000001 -0.000037 -0.000004 29 H 0.017572 0.018377 -0.001512 0.000044 -0.000334 -0.000014 30 H 0.005000 0.033477 -0.001255 0.000009 0.000100 0.000004 13 14 15 16 17 18 1 C 0.000262 0.000078 -0.000227 -0.002440 -0.000010 0.000000 2 O 0.000131 -0.000012 0.000076 -0.001042 0.000001 0.000000 3 C 0.071597 -0.002490 0.013765 -0.027195 -0.000459 0.000022 4 C -0.161702 0.013765 -0.029198 0.183600 -0.001550 -0.000034 5 C 0.063913 -0.027195 0.183600 -0.833119 -0.000276 -0.001173 6 C 0.556769 -0.197974 0.037991 0.077819 0.020520 0.003612 7 C 0.221321 0.014081 0.026244 0.925555 0.014969 0.002557 8 C -0.134028 0.071597 -0.161702 0.063913 -0.011946 -0.000277 9 H -0.000088 -0.000018 -0.000094 -0.002483 0.000048 0.000000 10 H -0.004678 0.000684 -0.005978 0.014815 0.001381 0.000041 11 C -0.821886 -0.526111 -0.237828 -0.096701 -0.041688 0.017121 12 C -1.026219 -0.427248 -0.960200 -0.810064 -0.016133 -0.012737 13 C 8.858759 -0.022586 -1.397878 -0.808461 -0.004676 0.039436 14 C -0.022586 6.685420 0.269425 -0.028986 -0.005286 0.006296 15 C -1.397878 0.269425 8.972818 -0.329717 -0.007816 0.332684 16 C -0.808461 -0.028986 -0.329717 7.776555 0.397006 -0.043645 17 H -0.004676 -0.005286 -0.007816 0.397006 0.518711 -0.003761 18 H 0.039436 0.006296 0.332684 -0.043645 -0.003761 0.515548 19 O 0.032232 0.532813 -0.515737 -0.005563 -0.000223 0.001852 20 C -0.142098 -0.011919 0.077169 0.027635 0.000070 0.000702 21 H 0.002356 0.013543 0.005799 -0.001053 0.000000 -0.000044 22 H 0.018377 -0.035335 -0.007014 -0.001992 -0.000001 0.000050 23 H 0.033477 -0.035080 -0.013356 -0.000329 0.000000 0.000050 24 H 0.418214 -0.087682 -0.021339 -0.000111 0.000068 -0.000145 25 H -0.008061 -0.018087 -0.004639 -0.010517 -0.000316 0.000061 26 H -0.011946 -0.000459 -0.001550 -0.000276 0.000082 0.000001 27 H -0.000277 0.000022 -0.000034 -0.001173 0.000001 0.000000 28 H -0.000001 0.000000 0.000000 0.000003 0.000000 0.000000 29 H 0.000005 -0.000003 -0.000008 0.000080 0.000000 0.000000 30 H 0.000000 0.000001 0.000011 -0.000020 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000012 0.000078 0.000000 -0.000003 0.000001 -0.000018 4 C 0.000076 -0.000227 0.000000 -0.000008 0.000011 -0.000094 5 C -0.001042 -0.002440 0.000003 0.000080 -0.000020 -0.002483 6 C -0.001205 0.005260 -0.000037 -0.000334 0.000100 0.004011 7 C 0.000385 0.001779 -0.000004 -0.000014 0.000004 0.001162 8 C 0.000131 0.000262 -0.000001 0.000005 0.000000 -0.000088 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000001 -0.000003 0.000000 0.000000 0.000000 0.000001 11 C -0.032572 -0.024102 0.001020 0.000430 -0.002315 0.033061 12 C 0.021269 -0.073247 0.002513 0.017572 0.005000 -0.004746 13 C 0.032232 -0.142098 0.002356 0.018377 0.033477 0.418214 14 C 0.532813 -0.011919 0.013543 -0.035335 -0.035080 -0.087682 15 C -0.515737 0.077169 0.005799 -0.007014 -0.013356 -0.021339 16 C -0.005563 0.027635 -0.001053 -0.001992 -0.000329 -0.000111 17 H -0.000223 0.000070 0.000000 -0.000001 0.000000 0.000068 18 H 0.001852 0.000702 -0.000044 0.000050 0.000050 -0.000145 19 O 8.288388 0.141292 -0.042261 -0.029666 -0.029915 -0.008552 20 C 0.141292 5.031928 0.399626 0.413565 0.417353 0.004685 21 H -0.042261 0.399626 0.494112 -0.024184 -0.024120 0.000208 22 H -0.029666 0.413565 -0.024184 0.533921 -0.045417 -0.001512 23 H -0.029915 0.417353 -0.024120 -0.045417 0.534072 -0.001255 24 H -0.008552 0.004685 0.000208 -0.001512 -0.001255 0.539525 25 H -0.000283 0.000127 -0.000001 0.000044 0.000009 -0.003430 26 H 0.000001 -0.000010 0.000000 0.000000 0.000000 0.000048 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000003 0.000070 0.000702 0.399626 0.413565 0.417353 2 O 0.000001 -0.000223 0.001852 -0.042261 -0.029666 -0.029915 3 C 0.000684 -0.005286 0.006296 0.013543 -0.035335 -0.035080 4 C -0.005978 -0.007816 0.332684 0.005799 -0.007014 -0.013356 5 C 0.014815 0.397006 -0.043645 -0.001053 -0.001992 -0.000329 6 C 0.024341 -0.041688 0.017121 0.001020 0.000430 -0.002315 7 C 0.000386 -0.016133 -0.012737 0.002513 0.017572 0.005000 8 C -0.004678 -0.004676 0.039436 0.002356 0.018377 0.033477 9 H 0.000001 0.000068 -0.000145 0.000208 -0.001512 -0.001255 10 H 0.000086 -0.000316 0.000061 -0.000001 0.000044 0.000009 11 C -0.025110 0.020520 0.003612 -0.000037 -0.000334 0.000100 12 C 0.379984 0.014969 0.002557 -0.000004 -0.000014 0.000004 13 C -0.008061 -0.011946 -0.000277 -0.000001 0.000005 0.000000 14 C -0.018087 -0.000459 0.000022 0.000000 -0.000003 0.000001 15 C -0.004639 -0.001550 -0.000034 0.000000 -0.000008 0.000011 16 C -0.010517 -0.000276 -0.001173 0.000003 0.000080 -0.000020 17 H -0.000316 0.000082 0.000001 0.000000 0.000000 0.000000 18 H 0.000061 0.000001 0.000000 0.000000 0.000000 0.000000 19 O -0.000283 0.000001 0.000000 0.000000 0.000000 0.000000 20 C 0.000127 -0.000010 0.000000 0.000000 0.000000 0.000000 21 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000044 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.003430 0.000048 0.000000 0.000000 0.000000 0.000000 25 H 0.519610 0.001381 0.000041 0.000000 0.000000 0.000000 26 H 0.001381 0.518711 -0.003761 0.000000 -0.000001 0.000000 27 H 0.000041 -0.003761 0.515548 -0.000044 0.000050 0.000050 28 H 0.000000 0.000000 -0.000044 0.494112 -0.024184 -0.024120 29 H 0.000000 -0.000001 0.000050 -0.024184 0.533921 -0.045417 30 H 0.000000 0.000000 0.000050 -0.024120 -0.045417 0.534072 Mulliken charges: 1 1 C -0.267486 2 O -0.351412 3 C -0.181255 4 C -0.225267 5 C -0.462097 6 C 0.965941 7 C -0.754927 8 C 0.227738 9 H 0.130473 10 H 0.139532 11 C 0.965941 12 C -0.754927 13 C 0.227738 14 C -0.181255 15 C -0.225267 16 C -0.462097 17 H 0.141286 18 H 0.141782 19 O -0.351412 20 C -0.267486 21 H 0.172525 22 H 0.161435 23 H 0.161731 24 H 0.130473 25 H 0.139532 26 H 0.141286 27 H 0.141782 28 H 0.172525 29 H 0.161435 30 H 0.161731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228206 2 O -0.351412 3 C -0.181255 4 C -0.083485 5 C -0.320811 6 C 0.965941 7 C -0.615395 8 C 0.358211 11 C 0.965941 12 C -0.615395 13 C 0.358211 14 C -0.181255 15 C -0.083485 16 C -0.320811 19 O -0.351412 20 C 0.228206 Electronic spatial extent (au): = 6182.8949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9047 Tot= 0.9047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.7310 YY= -83.5801 ZZ= -100.3570 XY= -17.4854 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1584 YY= 5.3093 ZZ= -11.4676 XY= -17.4854 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.1764 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1562 XZZ= 0.0000 YZZ= 0.0000 YYZ= 35.2913 XYZ= -17.2738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -697.0117 YYYY= -6314.5345 ZZZZ= -202.6880 XXXY= 326.3407 XXXZ= 0.0000 YYYX= -308.4652 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1185.3777 XXZZ= -155.7732 YYZZ= -1287.1302 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 108.8047 N-N= 9.554687010814D+02 E-N=-3.521244263885D+03 KE= 6.876227101735D+02 Symmetry A KE= 3.452518932143D+02 Symmetry B KE= 3.423708169592D+02 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 0.018910650 0.000085423 0.039703583 2 8 0.040597520 -0.000030245 0.007661465 3 6 -0.017684375 0.000009143 -0.035438949 4 6 0.012263310 -0.000564653 -0.012370223 5 6 -0.005282529 -0.001508901 -0.035015624 6 6 0.010420213 -0.000021693 0.004199079 7 6 -0.029307285 0.001514926 0.013728553 8 6 -0.000628815 0.000527740 0.023567818 9 1 0.000631325 -0.000198776 0.006258111 10 1 -0.005028833 -0.001243407 0.002395147 11 6 -0.010254984 -0.000965032 -0.004485265 12 6 0.026174249 0.017195088 -0.008301975 13 6 -0.001620188 0.012902962 -0.019672431 14 6 0.019885072 -0.013151370 0.031627229 15 6 -0.010394504 -0.010595570 0.009133356 16 6 0.008528744 -0.017876996 0.029393016 17 1 0.001088018 -0.001723112 0.005676136 18 1 -0.003246401 -0.003295860 0.003608119 19 8 -0.039210428 -0.008253259 -0.010063980 20 6 -0.021450456 0.015081908 -0.035304510 21 1 -0.000679712 0.005780659 -0.009247165 22 1 -0.000246988 0.000974920 0.000388955 23 1 0.000439557 -0.000745117 -0.000758026 24 1 -0.001086207 0.002915261 -0.005470233 25 1 0.004940493 0.001770960 -0.002242138 26 1 -0.001010019 0.001257317 -0.005811234 27 1 0.003760055 0.000228394 -0.004497794 28 1 -0.000287658 -0.000003677 0.010922697 29 1 -0.000093015 0.001055523 0.000199947 30 1 -0.000126810 -0.001122556 0.000216334 ------------------------------------------------------------------- Cartesian Forces: Max 0.040597520 RMS 0.013957370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080446246 RMS 0.016023555 Search for a local minimum. Step number 1 out of a maximum of 153 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 0.00369 0.00369 0.00369 0.00369 Eigenvalues --- 0.01291 0.01291 0.01517 0.01517 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.09988 0.09988 Eigenvalues --- 0.09988 0.09988 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 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22978 0.22978 Eigenvalues --- 0.24000 0.24000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.32377 Eigenvalues --- 0.32377 0.32377 0.32377 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 0.38396 0.38396 0.38761 Eigenvalues --- 0.38761 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 RFO step: Lambda=-8.67544036D-02 EMin= 2.36824122D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.10114879 RMS(Int)= 0.00044473 Iteration 2 RMS(Cart)= 0.00042924 RMS(Int)= 0.00003381 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00003381 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003381 ClnCor: largest displacement from symmetrization is 1.45D-08 for atom 27. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.05105 0.00000 -0.08145 -0.08145 2.75314 R2 2.05980 -0.00337 0.00000 -0.00507 -0.00507 2.05473 R3 2.05980 0.00075 0.00000 0.00113 0.00113 2.06093 R4 2.05980 0.00078 0.00000 0.00118 0.00118 2.06098 R5 2.83459 -0.08045 0.00000 -0.12836 -0.12836 2.70623 R6 2.69191 -0.03957 0.00000 -0.05162 -0.05160 2.64032 R7 2.69191 -0.03422 0.00000 -0.04456 -0.04454 2.64738 R8 2.69191 -0.03494 0.00000 -0.04546 -0.04546 2.64646 R9 2.05980 -0.00550 0.00000 -0.00829 -0.00829 2.05151 R10 2.69191 -0.02719 0.00000 -0.03516 -0.03517 2.65674 R11 2.05980 -0.00581 0.00000 -0.00875 -0.00875 2.05105 R12 2.69191 -0.02965 0.00000 -0.03824 -0.03826 2.65366 R13 2.91018 -0.03136 0.00000 -0.05522 -0.05522 2.85496 R14 2.69191 -0.03283 0.00000 -0.04251 -0.04251 2.64941 R15 2.05980 -0.00555 0.00000 -0.00836 -0.00836 2.05144 R16 2.05980 -0.00626 0.00000 -0.00943 -0.00943 2.05037 R17 2.69191 -0.02965 0.00000 -0.03824 -0.03826 2.65366 R18 2.69191 -0.02719 0.00000 -0.03516 -0.03517 2.65674 R19 2.69191 -0.03283 0.00000 -0.04251 -0.04251 2.64941 R20 2.05980 -0.00555 0.00000 -0.00836 -0.00836 2.05144 R21 2.69191 -0.03422 0.00000 -0.04456 -0.04454 2.64738 R22 2.05980 -0.00626 0.00000 -0.00943 -0.00943 2.05037 R23 2.69191 -0.03957 0.00000 -0.05162 -0.05160 2.64032 R24 2.83459 -0.08045 0.00000 -0.12836 -0.12836 2.70623 R25 2.69191 -0.03494 0.00000 -0.04546 -0.04546 2.64646 R26 2.05980 -0.00550 0.00000 -0.00829 -0.00829 2.05151 R27 2.05980 -0.00581 0.00000 -0.00875 -0.00875 2.05105 R28 2.83459 -0.05105 0.00000 -0.08145 -0.08145 2.75314 R29 2.05980 -0.00337 0.00000 -0.00507 -0.00507 2.05473 R30 2.05980 0.00075 0.00000 0.00113 0.00113 2.06093 R31 2.05980 0.00078 0.00000 0.00118 0.00118 2.06098 A1 1.91063 -0.01677 0.00000 -0.04622 -0.04633 1.86431 A2 1.91063 0.00256 0.00000 0.00766 0.00755 1.91818 A3 1.91063 0.00249 0.00000 0.00744 0.00733 1.91796 A4 1.91063 0.00465 0.00000 0.01068 0.01057 1.92121 A5 1.91063 0.00463 0.00000 0.01057 0.01046 1.92109 A6 1.91063 0.00244 0.00000 0.00988 0.00975 1.92039 A7 2.09440 -0.03099 0.00000 -0.06028 -0.06028 2.03411 A8 2.09440 -0.01838 0.00000 -0.03548 -0.03550 2.05889 A9 2.09440 0.01114 0.00000 0.02194 0.02192 2.11632 A10 2.09440 0.00725 0.00000 0.01354 0.01358 2.10797 A11 2.09440 -0.00441 0.00000 -0.00997 -0.00995 2.08444 A12 2.09440 0.00013 0.00000 -0.00052 -0.00053 2.09386 A13 2.09440 0.00428 0.00000 0.01049 0.01048 2.10488 A14 2.09440 0.00437 0.00000 0.00944 0.00942 2.10382 A15 2.09440 -0.00323 0.00000 -0.00748 -0.00747 2.08692 A16 2.09440 -0.00115 0.00000 -0.00196 -0.00195 2.09244 A17 2.09440 -0.00566 0.00000 -0.01035 -0.01039 2.08401 A18 2.09440 0.00288 0.00000 0.00528 0.00530 2.09969 A19 2.09440 0.00277 0.00000 0.00507 0.00509 2.09949 A20 2.09440 0.00228 0.00000 0.00554 0.00551 2.09991 A21 2.09440 -0.00069 0.00000 -0.00156 -0.00156 2.09284 A22 2.09440 -0.00159 0.00000 -0.00397 -0.00396 2.09043 A23 2.09440 -0.00384 0.00000 -0.00819 -0.00818 2.08622 A24 2.09440 0.00257 0.00000 0.00582 0.00581 2.10021 A25 2.09440 0.00127 0.00000 0.00237 0.00236 2.09676 A26 2.09440 0.00277 0.00000 0.00507 0.00509 2.09949 A27 2.09440 0.00288 0.00000 0.00528 0.00530 2.09969 A28 2.09440 -0.00566 0.00000 -0.01035 -0.01039 2.08401 A29 2.09440 0.00228 0.00000 0.00554 0.00551 2.09991 A30 2.09440 -0.00069 0.00000 -0.00156 -0.00156 2.09284 A31 2.09440 -0.00159 0.00000 -0.00397 -0.00396 2.09043 A32 2.09440 -0.00384 0.00000 -0.00819 -0.00818 2.08622 A33 2.09440 0.00127 0.00000 0.00237 0.00236 2.09676 A34 2.09440 0.00257 0.00000 0.00582 0.00581 2.10021 A35 2.09440 0.00725 0.00000 0.01354 0.01358 2.10797 A36 2.09440 0.01114 0.00000 0.02194 0.02192 2.11632 A37 2.09440 -0.01838 0.00000 -0.03548 -0.03550 2.05889 A38 2.09440 -0.00441 0.00000 -0.00997 -0.00995 2.08444 A39 2.09440 0.00013 0.00000 -0.00052 -0.00053 2.09386 A40 2.09440 0.00428 0.00000 0.01049 0.01048 2.10488 A41 2.09440 0.00437 0.00000 0.00944 0.00942 2.10382 A42 2.09440 -0.00115 0.00000 -0.00196 -0.00195 2.09244 A43 2.09440 -0.00323 0.00000 -0.00748 -0.00747 2.08692 A44 2.09440 -0.03099 0.00000 -0.06028 -0.06028 2.03411 A45 1.91063 -0.01677 0.00000 -0.04622 -0.04633 1.86431 A46 1.91063 0.00256 0.00000 0.00766 0.00755 1.91818 A47 1.91063 0.00249 0.00000 0.00744 0.00733 1.91796 A48 1.91063 0.00465 0.00000 0.01068 0.01057 1.92121 A49 1.91063 0.00463 0.00000 0.01057 0.01046 1.92109 A50 1.91063 0.00244 0.00000 0.00988 0.00975 1.92039 D1 3.14159 0.00001 0.00000 0.00019 0.00019 -3.14140 D2 -1.04720 -0.00299 0.00000 -0.01035 -0.01036 -1.05756 D3 1.04720 0.00309 0.00000 0.01099 0.01100 1.05820 D4 3.14159 0.00004 0.00000 0.00031 0.00031 -3.14128 D5 0.00000 0.00005 0.00000 0.00037 0.00037 0.00037 D6 -3.14159 0.00001 0.00000 0.00004 0.00004 -3.14155 D7 0.00000 -0.00025 0.00000 -0.00157 -0.00157 -0.00157 D8 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D9 -3.14159 -0.00026 0.00000 -0.00164 -0.00163 3.13996 D10 3.14159 -0.00001 0.00000 -0.00007 -0.00007 3.14152 D11 0.00000 -0.00025 0.00000 -0.00156 -0.00156 -0.00156 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D13 3.14159 -0.00024 0.00000 -0.00150 -0.00150 3.14009 D14 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D15 3.14159 -0.00062 0.00000 -0.00391 -0.00390 3.13769 D16 3.14159 0.00026 0.00000 0.00164 0.00164 -3.13995 D17 0.00000 -0.00037 0.00000 -0.00229 -0.00228 -0.00228 D18 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -3.14159 0.00063 0.00000 0.00394 0.00394 -3.13765 D21 0.00000 0.00063 0.00000 0.00393 0.00394 0.00394 D22 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 D23 3.14159 0.00061 0.00000 0.00385 0.00385 -3.13774 D24 3.14159 -0.00001 0.00000 -0.00003 -0.00003 3.14156 D25 0.00000 0.00061 0.00000 0.00386 0.00386 0.00386 D26 0.64633 0.00064 0.00000 0.00468 0.00468 0.65101 D27 -2.49526 0.00064 0.00000 0.00468 0.00469 -2.49058 D28 -2.49526 0.00064 0.00000 0.00467 0.00467 -2.49059 D29 0.64633 0.00064 0.00000 0.00468 0.00468 0.65101 D30 0.00000 0.00001 0.00000 0.00004 0.00004 0.00004 D31 3.14159 0.00024 0.00000 0.00153 0.00153 -3.14007 D32 -3.14159 -0.00061 0.00000 -0.00385 -0.00385 3.13774 D33 0.00000 -0.00038 0.00000 -0.00236 -0.00236 -0.00236 D34 3.14159 -0.00001 0.00000 -0.00003 -0.00003 3.14156 D35 0.00000 0.00061 0.00000 0.00386 0.00386 0.00386 D36 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 D37 3.14159 0.00061 0.00000 0.00385 0.00385 -3.13774 D38 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D39 0.00000 0.00063 0.00000 0.00393 0.00394 0.00394 D40 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D41 -3.14159 0.00063 0.00000 0.00394 0.00394 -3.13765 D42 0.00000 0.00001 0.00000 0.00004 0.00004 0.00004 D43 3.14159 0.00024 0.00000 0.00153 0.00153 -3.14007 D44 -3.14159 -0.00061 0.00000 -0.00385 -0.00385 3.13774 D45 0.00000 -0.00038 0.00000 -0.00236 -0.00236 -0.00236 D46 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D47 3.14159 -0.00001 0.00000 -0.00007 -0.00007 3.14152 D48 3.14159 -0.00024 0.00000 -0.00150 -0.00150 3.14009 D49 0.00000 -0.00025 0.00000 -0.00156 -0.00156 -0.00156 D50 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D51 -3.14159 -0.00026 0.00000 -0.00164 -0.00163 3.13996 D52 3.14159 0.00001 0.00000 0.00004 0.00004 -3.14155 D53 0.00000 -0.00025 0.00000 -0.00157 -0.00157 -0.00157 D54 0.00000 0.00005 0.00000 0.00037 0.00037 0.00037 D55 3.14159 0.00004 0.00000 0.00031 0.00031 -3.14128 D56 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D57 3.14159 -0.00062 0.00000 -0.00391 -0.00390 3.13769 D58 3.14159 0.00026 0.00000 0.00164 0.00164 -3.13995 D59 0.00000 -0.00037 0.00000 -0.00229 -0.00228 -0.00228 D60 3.14159 0.00001 0.00000 0.00019 0.00019 -3.14140 D61 -1.04720 -0.00299 0.00000 -0.01035 -0.01036 -1.05756 D62 1.04720 0.00309 0.00000 0.01099 0.01100 1.05820 Item Value Threshold Converged? Maximum Force 0.080446 0.000450 NO RMS Force 0.016024 0.000300 NO Maximum Displacement 0.291979 0.001800 NO RMS Displacement 0.101010 0.001200 NO Predicted change in Energy=-4.215296D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146381 -0.003830 0.136398 2 8 0 0.097528 -0.001065 1.592473 3 6 0 1.356441 -0.002621 2.275095 4 6 0 1.344203 -0.000426 3.672236 5 6 0 2.557857 -0.001813 4.371015 6 6 0 3.781131 -0.005356 3.678119 7 6 0 3.778100 -0.007495 2.273868 8 6 0 2.566289 -0.006156 1.568794 9 1 0 2.567360 -0.009247 0.483787 10 1 0 4.717890 -0.013858 1.730524 11 6 0 5.087280 -0.006841 4.437344 12 6 0 5.213447 -0.740053 5.628316 13 6 0 6.425329 -0.741819 6.333267 14 6 0 7.511419 -0.006289 5.841321 15 6 0 7.400355 0.727858 4.657745 16 6 0 6.187287 0.725747 3.957952 17 1 0 6.097338 1.298174 3.040204 18 1 0 8.249932 1.294422 4.289264 19 8 0 8.766002 0.018013 6.531442 20 6 0 8.847616 -0.758353 7.761541 21 1 0 9.855323 -0.628995 8.148899 22 1 0 8.118679 -0.388104 8.483323 23 1 0 8.660792 -1.811566 7.548694 24 1 0 6.520005 -1.310518 7.252433 25 1 0 4.370416 -1.311525 6.004067 26 1 0 2.551050 0.003571 5.456349 27 1 0 0.399039 0.003841 4.206279 28 1 0 -0.883297 -0.001979 -0.212904 29 1 0 0.664030 0.887706 -0.219421 30 1 0 0.659528 -0.899366 -0.215962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.456897 0.000000 3 C 2.457289 1.432074 0.000000 4 C 3.733220 2.424791 1.397196 0.000000 5 C 4.873109 3.711268 2.415839 1.400446 0.000000 6 C 5.074957 4.233068 2.801358 2.436940 1.405887 7 C 4.214044 3.743120 2.421664 2.807015 2.426324 8 C 2.812066 2.468880 1.400931 2.432693 2.802237 9 H 2.445782 2.707273 2.162210 3.415025 3.887246 10 H 4.841490 4.622442 3.405294 3.892582 3.411464 11 C 6.550619 5.743774 4.312134 3.820478 2.530298 12 C 7.508551 6.557954 5.163758 4.398221 3.029516 13 C 8.852739 7.941342 6.535197 5.783476 4.399476 14 C 9.316111 8.545087 7.113490 6.537547 5.167166 15 C 8.578932 7.953521 6.537547 6.178884 4.905550 16 C 7.185339 6.573349 5.167166 4.905550 3.724612 17 H 6.748421 6.307271 4.975296 4.967708 3.998619 18 H 9.197787 8.684046 7.297905 7.053116 5.838375 19 O 10.732890 9.976784 8.545087 7.953521 6.573349 20 C 11.594119 10.732890 9.316111 8.578932 7.185339 21 H 12.603751 11.772662 10.350117 9.637156 8.241285 22 H 11.548868 10.581705 9.187957 8.318075 6.926980 23 H 11.432639 10.586972 9.188943 8.475826 7.114680 24 H 9.642016 8.660141 7.290192 6.428303 5.070888 25 H 7.347250 6.279892 4.970162 4.039107 2.769040 26 H 5.838181 4.577043 3.398162 2.153962 1.085368 27 H 4.077722 2.631142 2.155488 1.085612 2.165101 28 H 1.087315 2.054606 3.347621 4.478401 5.731828 29 H 1.090598 2.096139 2.737649 4.049248 5.044792 30 H 1.090625 2.096003 2.737737 4.049069 5.044761 6 7 8 9 10 6 C 0.000000 7 C 1.404256 0.000000 8 C 2.434152 1.402005 0.000000 9 H 3.417164 2.161084 1.085011 0.000000 10 H 2.161184 1.085574 2.157685 2.485790 0.000000 11 C 1.510778 2.528750 3.818897 4.688348 2.731917 12 C 2.528750 3.721449 4.901609 5.831126 3.995713 13 C 3.818897 4.901609 6.175241 7.045353 4.962914 14 C 4.312134 5.163758 6.535197 7.290192 4.970162 15 C 3.820478 4.398221 5.783476 6.428303 4.039107 16 C 2.530298 3.029516 4.399476 5.070888 2.769040 17 H 2.733302 2.769641 4.041613 4.550314 2.310751 18 H 4.693943 5.074849 6.433992 6.962243 4.553468 19 O 5.743774 6.557954 7.941342 8.660141 6.279892 20 C 6.550619 7.508551 8.852739 9.642016 7.347250 21 H 7.567867 8.475547 9.839499 10.594925 8.244219 22 H 6.484659 7.585698 8.876127 9.744396 7.570055 23 H 6.484970 7.410745 8.727066 9.502167 7.254608 24 H 4.688348 5.831126 7.045353 7.945520 5.951507 25 H 2.731917 3.995713 4.962914 5.951507 4.479716 26 H 2.162239 3.410858 3.887597 4.972605 4.310136 27 H 3.423095 3.892607 3.413707 4.307984 4.978167 28 H 6.074287 5.283246 3.882539 3.520294 5.928773 29 H 5.069980 4.088436 2.759582 2.218489 4.587907 30 H 5.070259 4.089032 2.760238 2.218510 4.587291 11 12 13 14 15 11 C 0.000000 12 C 1.404256 0.000000 13 C 2.434152 1.402005 0.000000 14 C 2.801358 2.421664 1.400931 0.000000 15 C 2.436940 2.807015 2.432693 1.397196 0.000000 16 C 1.405887 2.426324 2.802237 2.415839 1.400446 17 H 2.162239 3.410858 3.887597 3.398162 2.153962 18 H 3.423095 3.892607 3.413707 2.155488 1.085612 19 O 4.233068 3.743120 2.468880 1.432074 2.424791 20 C 5.074957 4.214044 2.812066 2.457289 3.733220 21 H 6.074287 5.283246 3.882539 3.347621 4.478401 22 H 5.069980 4.088436 2.759582 2.737649 4.049248 23 H 5.070259 4.089032 2.760238 2.737737 4.049069 24 H 3.417164 2.161084 1.085011 2.162210 3.415025 25 H 2.161184 1.085574 2.157685 3.405294 3.892582 26 H 2.733302 2.769641 4.041613 4.975296 4.967708 27 H 4.693943 5.074849 6.433992 7.297905 7.053116 28 H 7.567867 8.475547 9.839499 10.350117 9.637156 29 H 6.484659 7.585698 8.876127 9.187957 8.318075 30 H 6.484970 7.410745 8.727066 9.188943 8.475826 16 17 18 19 20 16 C 0.000000 17 H 1.085368 0.000000 18 H 2.165101 2.488739 0.000000 19 O 3.711268 4.577043 2.631142 0.000000 20 C 4.873109 5.838181 4.077722 1.456897 0.000000 21 H 5.731828 6.628363 4.601477 2.054606 1.087315 22 H 5.044792 6.046230 4.520869 2.096139 1.090598 23 H 5.044761 6.047169 4.521045 2.096003 1.090625 24 H 3.887246 4.972605 4.307984 2.707273 2.445782 25 H 3.411464 4.310136 4.978167 4.622442 4.841490 26 H 3.998619 4.482177 5.958661 6.307271 6.748421 27 H 5.838375 5.958661 7.956695 8.684046 9.197787 28 H 8.241285 7.810402 10.264796 11.772662 12.603751 29 H 6.926980 6.349369 8.834001 10.581705 11.548868 30 H 7.114680 6.708322 9.095273 10.586972 11.432639 21 22 23 24 25 21 H 0.000000 22 H 1.784881 0.000000 23 H 1.784832 1.787081 0.000000 24 H 3.520294 2.218489 2.218510 0.000000 25 H 5.928773 4.587907 4.587291 2.485790 0.000000 26 H 7.810402 6.349369 6.708322 4.550314 2.310751 27 H 10.264796 8.834001 9.095273 6.962243 4.553468 28 H 13.624642 12.522341 12.434092 10.594925 8.244219 29 H 12.522341 11.529841 11.470740 9.744396 7.570055 30 H 12.434092 11.470740 11.186698 9.502167 7.254608 26 27 28 29 30 26 H 0.000000 27 H 2.488739 0.000000 28 H 6.628363 4.601477 0.000000 29 H 6.046230 4.520869 1.784881 0.000000 30 H 6.047169 4.521045 1.784832 1.787081 0.000000 Stoichiometry C14H14O2 Framework group C2[X(C14H14O2)] Deg. of freedom 43 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568426 5.769124 0.330512 2 8 0 0.568426 4.955900 -0.080321 3 6 0 0.378264 3.536574 -0.066686 4 6 0 1.449682 2.728200 -0.454955 5 6 0 1.297349 1.336065 -0.453111 6 6 0 0.079231 0.751222 -0.064953 7 6 0 -0.989000 1.576126 0.322794 8 6 0 -0.842493 2.970455 0.323020 9 1 0 -1.669345 3.605011 0.624521 10 1 0 -1.932082 1.133147 0.627484 11 6 0 -0.079231 -0.751222 -0.064953 12 6 0 0.989000 -1.576126 0.322794 13 6 0 0.842493 -2.970455 0.323020 14 6 0 -0.378264 -3.536574 -0.066686 15 6 0 -1.449682 -2.728200 -0.454955 16 6 0 -1.297349 -1.336065 -0.453111 17 1 0 -2.126966 -0.706040 -0.757788 18 1 0 -2.389368 -3.180907 -0.755952 19 8 0 -0.568426 -4.955900 -0.080321 20 6 0 0.568426 -5.769124 0.330512 21 1 0 0.253713 -6.807595 0.261325 22 1 0 1.413568 -5.588930 -0.334822 23 1 0 0.844188 -5.529277 1.358077 24 1 0 1.669345 -3.605011 0.624521 25 1 0 1.932082 -1.133147 0.627484 26 1 0 2.126966 0.706040 -0.757788 27 1 0 2.389368 3.180907 -0.755952 28 1 0 -0.253713 6.807595 0.261325 29 1 0 -1.413568 5.588930 -0.334822 30 1 0 -0.844188 5.529277 1.358077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3294623 0.1881213 0.1772246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 274 symmetry adapted cartesian basis functions of B symmetry. There are 258 symmetry adapted basis functions of A symmetry. There are 258 symmetry adapted basis functions of B symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 976.8201119235 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.12D-06 NBF= 258 258 NBsUse= 513 1.00D-06 EigRej= 8.22D-07 NBFU= 256 257 Initial guess from the checkpoint file: "/scratch/webmo-13362/124460/Gau-15721.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998513 0.000000 0.000000 0.054515 Ang= 6.25 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -692.249820107 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0050 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 0.004115251 0.000000715 0.026674910 2 8 0.031475353 -0.000057282 0.003132817 3 6 -0.024214942 0.000083097 -0.027810850 4 6 0.007311471 -0.000626079 0.000075806 5 6 -0.004852179 -0.001373082 -0.016224026 6 6 0.011335678 -0.000006915 0.004599354 7 6 -0.014309759 0.001459743 0.006911996 8 6 0.002315607 0.000517550 0.009423949 9 1 0.001840940 -0.000234064 0.004023986 10 1 -0.001937707 -0.001137914 0.000787681 11 6 -0.011163696 -0.001020136 -0.004897236 12 6 0.012544936 0.009079510 -0.003855233 13 6 -0.003177766 0.004631129 -0.007930647 14 6 0.025397840 -0.007147183 0.025762010 15 6 -0.006760880 -0.002661962 -0.001029456 16 6 0.006437966 -0.008096993 0.013477363 17 1 0.000091757 -0.000112369 0.002344168 18 1 -0.001024510 -0.001587898 0.002346446 19 8 -0.030144578 -0.007889903 -0.005437787 20 6 -0.006237701 0.012674231 -0.022998719 21 1 -0.000285536 0.001745752 -0.002857557 22 1 0.000359096 -0.000017260 0.001512765 23 1 0.000725349 -0.001059047 0.000825114 24 1 -0.002029076 0.001357583 -0.003698125 25 1 0.002113863 0.000085936 -0.001092793 26 1 -0.000258028 0.001105317 -0.002056177 27 1 0.001246077 0.000264731 -0.002730212 28 1 -0.000004986 -0.000010803 0.003360754 29 1 -0.000467914 0.000667103 -0.001324288 30 1 -0.000441927 -0.000633506 -0.001316015 ------------------------------------------------------------------- Cartesian Forces: Max 0.031475353 RMS 0.009411609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045030391 RMS 0.007749161 Search for a local minimum. Step number 2 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.23D-02 DEPred=-4.22D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0384D-01 Trust test= 1.00D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.00369 0.00369 0.00369 Eigenvalues --- 0.01286 0.01286 0.01521 0.01521 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.09921 0.09931 Eigenvalues --- 0.10267 0.10267 0.15841 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 --- 0.16301 0.21205 0.22000 0.22095 0.22978 Eigenvalues --- 0.23105 0.24000 0.24225 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25857 0.28730 0.31555 Eigenvalues --- 0.32377 0.32377 0.32447 0.34796 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 0.34894 0.38306 0.38311 0.38674 Eigenvalues --- 0.38803 0.41725 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.49149 RFO step: Lambda=-9.69037908D-03 EMin= 2.36836327D-03 Quartic linear search produced a step of 0.65957. Iteration 1 RMS(Cart)= 0.07613060 RMS(Int)= 0.00210156 Iteration 2 RMS(Cart)= 0.00415638 RMS(Int)= 0.00007481 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00007472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007472 ClnCor: largest displacement from symmetrization is 1.13D-07 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75314 -0.02728 -0.05372 -0.03427 -0.08800 2.66514 R2 2.05473 -0.00107 -0.00335 0.00119 -0.00216 2.05257 R3 2.06093 0.00075 0.00074 0.00211 0.00285 2.06378 R4 2.06098 0.00074 0.00078 0.00197 0.00275 2.06373 R5 2.70623 -0.04503 -0.08466 -0.06410 -0.14876 2.55746 R6 2.64032 -0.01195 -0.03403 0.01306 -0.02098 2.61934 R7 2.64738 -0.01093 -0.02938 0.00916 -0.02022 2.62716 R8 2.64646 -0.01484 -0.02998 -0.00551 -0.03549 2.61097 R9 2.05151 -0.00243 -0.00547 -0.00117 -0.00663 2.04488 R10 2.65674 -0.01019 -0.02320 0.00058 -0.02262 2.63412 R11 2.05105 -0.00205 -0.00577 0.00114 -0.00463 2.04642 R12 2.65366 -0.01189 -0.02523 -0.00224 -0.02747 2.62619 R13 2.85496 -0.01515 -0.03642 -0.01339 -0.04981 2.80514 R14 2.64941 -0.01197 -0.02804 0.00268 -0.02536 2.62404 R15 2.05144 -0.00207 -0.00552 0.00058 -0.00493 2.04650 R16 2.05037 -0.00402 -0.00622 -0.00717 -0.01339 2.03698 R17 2.65366 -0.01189 -0.02523 -0.00224 -0.02747 2.62619 R18 2.65674 -0.01019 -0.02320 0.00058 -0.02262 2.63412 R19 2.64941 -0.01197 -0.02804 0.00268 -0.02536 2.62404 R20 2.05144 -0.00207 -0.00552 0.00058 -0.00493 2.04650 R21 2.64738 -0.01093 -0.02938 0.00916 -0.02022 2.62716 R22 2.05037 -0.00402 -0.00622 -0.00717 -0.01339 2.03698 R23 2.64032 -0.01195 -0.03403 0.01306 -0.02098 2.61934 R24 2.70623 -0.04503 -0.08466 -0.06410 -0.14876 2.55746 R25 2.64646 -0.01484 -0.02998 -0.00551 -0.03549 2.61097 R26 2.05151 -0.00243 -0.00547 -0.00117 -0.00663 2.04488 R27 2.05105 -0.00205 -0.00577 0.00114 -0.00463 2.04642 R28 2.75314 -0.02728 -0.05372 -0.03427 -0.08800 2.66514 R29 2.05473 -0.00107 -0.00335 0.00119 -0.00216 2.05257 R30 2.06093 0.00075 0.00074 0.00211 0.00285 2.06378 R31 2.06098 0.00074 0.00078 0.00197 0.00275 2.06373 A1 1.86431 -0.00615 -0.03056 0.01396 -0.01664 1.84767 A2 1.91818 0.00255 0.00498 0.01386 0.01864 1.93682 A3 1.91796 0.00255 0.00483 0.01428 0.01891 1.93687 A4 1.92121 0.00041 0.00697 -0.01618 -0.00924 1.91196 A5 1.92109 0.00041 0.00690 -0.01588 -0.00902 1.91207 A6 1.92039 0.00012 0.00643 -0.00929 -0.00321 1.91718 A7 2.03411 -0.00158 -0.03976 0.07207 0.03231 2.06642 A8 2.05889 -0.01259 -0.02342 -0.03176 -0.05518 2.00371 A9 2.11632 0.01378 0.01446 0.05800 0.07245 2.18877 A10 2.10797 -0.00120 0.00896 -0.02624 -0.01728 2.09070 A11 2.08444 0.00058 -0.00656 0.01725 0.01068 2.09513 A12 2.09386 -0.00210 -0.00035 -0.01715 -0.01751 2.07636 A13 2.10488 0.00151 0.00691 -0.00011 0.00679 2.11167 A14 2.10382 0.00311 0.00621 0.00687 0.01308 2.11689 A15 2.08692 -0.00184 -0.00493 -0.00161 -0.00657 2.08035 A16 2.09244 -0.00128 -0.00129 -0.00530 -0.00662 2.08583 A17 2.08401 -0.00510 -0.00685 -0.01989 -0.02672 2.05729 A18 2.09969 0.00250 0.00349 0.00951 0.01300 2.11269 A19 2.09949 0.00259 0.00336 0.01038 0.01372 2.11321 A20 2.09991 0.00369 0.00364 0.01797 0.02160 2.12151 A21 2.09284 -0.00155 -0.00103 -0.00811 -0.00918 2.08366 A22 2.09043 -0.00214 -0.00261 -0.00991 -0.01256 2.07787 A23 2.08622 -0.00109 -0.00539 0.00403 -0.00136 2.08486 A24 2.10021 0.00243 0.00383 0.01355 0.01737 2.11758 A25 2.09676 -0.00134 0.00156 -0.01759 -0.01604 2.08072 A26 2.09949 0.00259 0.00336 0.01038 0.01372 2.11321 A27 2.09969 0.00250 0.00349 0.00951 0.01300 2.11269 A28 2.08401 -0.00510 -0.00685 -0.01989 -0.02672 2.05729 A29 2.09991 0.00369 0.00364 0.01797 0.02160 2.12151 A30 2.09284 -0.00155 -0.00103 -0.00811 -0.00918 2.08366 A31 2.09043 -0.00214 -0.00261 -0.00991 -0.01256 2.07787 A32 2.08622 -0.00109 -0.00539 0.00403 -0.00136 2.08486 A33 2.09676 -0.00134 0.00156 -0.01759 -0.01604 2.08072 A34 2.10021 0.00243 0.00383 0.01355 0.01737 2.11758 A35 2.10797 -0.00120 0.00896 -0.02624 -0.01728 2.09070 A36 2.11632 0.01378 0.01446 0.05800 0.07245 2.18877 A37 2.05889 -0.01259 -0.02342 -0.03176 -0.05518 2.00371 A38 2.08444 0.00058 -0.00656 0.01725 0.01068 2.09513 A39 2.09386 -0.00210 -0.00035 -0.01715 -0.01751 2.07636 A40 2.10488 0.00151 0.00691 -0.00011 0.00679 2.11167 A41 2.10382 0.00311 0.00621 0.00687 0.01308 2.11689 A42 2.09244 -0.00128 -0.00129 -0.00530 -0.00662 2.08583 A43 2.08692 -0.00184 -0.00493 -0.00161 -0.00657 2.08035 A44 2.03411 -0.00158 -0.03976 0.07207 0.03231 2.06642 A45 1.86431 -0.00615 -0.03056 0.01396 -0.01664 1.84767 A46 1.91818 0.00255 0.00498 0.01386 0.01864 1.93682 A47 1.91796 0.00255 0.00483 0.01428 0.01891 1.93687 A48 1.92121 0.00041 0.00697 -0.01618 -0.00924 1.91196 A49 1.92109 0.00041 0.00690 -0.01588 -0.00902 1.91207 A50 1.92039 0.00012 0.00643 -0.00929 -0.00321 1.91718 D1 -3.14140 -0.00004 0.00013 -0.00785 -0.00772 3.13406 D2 -1.05756 -0.00175 -0.00684 -0.01141 -0.01848 -1.07604 D3 1.05820 0.00167 0.00726 -0.00486 0.00263 1.06083 D4 -3.14128 0.00002 0.00020 -0.00223 -0.00200 3.13991 D5 0.00037 -0.00002 0.00025 -0.00543 -0.00521 -0.00484 D6 -3.14155 -0.00004 0.00003 -0.00284 -0.00272 3.13891 D7 -0.00157 -0.00029 -0.00103 -0.00820 -0.00910 -0.01067 D8 -0.00002 0.00000 -0.00001 0.00035 0.00030 0.00028 D9 3.13996 -0.00025 -0.00108 -0.00500 -0.00607 3.13389 D10 3.14152 0.00003 -0.00005 0.00244 0.00253 -3.13914 D11 -0.00156 -0.00022 -0.00103 -0.00375 -0.00475 -0.00631 D12 -0.00001 -0.00001 0.00000 -0.00086 -0.00083 -0.00084 D13 3.14009 -0.00026 -0.00099 -0.00705 -0.00811 3.13199 D14 0.00002 0.00000 0.00001 0.00005 0.00009 0.00011 D15 3.13769 -0.00055 -0.00257 -0.00991 -0.01248 3.12521 D16 -3.13995 0.00025 0.00108 0.00546 0.00662 -3.13334 D17 -0.00228 -0.00030 -0.00151 -0.00450 -0.00595 -0.00824 D18 0.00001 0.00000 0.00001 0.00006 0.00007 0.00008 D19 -3.14159 0.00001 0.00000 0.00076 0.00075 -3.14084 D20 -3.13765 0.00056 0.00260 0.01004 0.01268 -3.12497 D21 0.00394 0.00057 0.00260 0.01074 0.01335 0.01729 D22 -0.00004 -0.00001 -0.00002 -0.00057 -0.00062 -0.00066 D23 -3.13774 0.00058 0.00254 0.01187 0.01441 -3.12333 D24 3.14156 -0.00002 -0.00002 -0.00127 -0.00130 3.14026 D25 0.00386 0.00057 0.00254 0.01117 0.01373 0.01759 D26 0.65101 0.00058 0.00309 0.02080 0.02389 0.67489 D27 -2.49058 0.00057 0.00309 0.02009 0.02319 -2.46739 D28 -2.49059 0.00059 0.00308 0.02150 0.02458 -2.46601 D29 0.65101 0.00058 0.00309 0.02080 0.02389 0.67489 D30 0.00004 0.00002 0.00002 0.00096 0.00101 0.00105 D31 -3.14007 0.00027 0.00101 0.00711 0.00810 -3.13197 D32 3.13774 -0.00057 -0.00254 -0.01146 -0.01397 3.12378 D33 -0.00236 -0.00032 -0.00156 -0.00530 -0.00688 -0.00923 D34 3.14156 -0.00002 -0.00002 -0.00127 -0.00130 3.14026 D35 0.00386 0.00057 0.00254 0.01117 0.01373 0.01759 D36 -0.00004 -0.00001 -0.00002 -0.00057 -0.00062 -0.00066 D37 -3.13774 0.00058 0.00254 0.01187 0.01441 -3.12333 D38 -3.14159 0.00001 0.00000 0.00076 0.00075 -3.14084 D39 0.00394 0.00057 0.00260 0.01074 0.01335 0.01729 D40 0.00001 0.00000 0.00001 0.00006 0.00007 0.00008 D41 -3.13765 0.00056 0.00260 0.01004 0.01268 -3.12497 D42 0.00004 0.00002 0.00002 0.00096 0.00101 0.00105 D43 -3.14007 0.00027 0.00101 0.00711 0.00810 -3.13197 D44 3.13774 -0.00057 -0.00254 -0.01146 -0.01397 3.12378 D45 -0.00236 -0.00032 -0.00156 -0.00530 -0.00688 -0.00923 D46 -0.00001 -0.00001 0.00000 -0.00086 -0.00083 -0.00084 D47 3.14152 0.00003 -0.00005 0.00244 0.00253 -3.13914 D48 3.14009 -0.00026 -0.00099 -0.00705 -0.00811 3.13199 D49 -0.00156 -0.00022 -0.00103 -0.00375 -0.00475 -0.00631 D50 -0.00002 0.00000 -0.00001 0.00035 0.00030 0.00028 D51 3.13996 -0.00025 -0.00108 -0.00500 -0.00607 3.13389 D52 -3.14155 -0.00004 0.00003 -0.00284 -0.00272 3.13891 D53 -0.00157 -0.00029 -0.00103 -0.00820 -0.00910 -0.01067 D54 0.00037 -0.00002 0.00025 -0.00543 -0.00521 -0.00484 D55 -3.14128 0.00002 0.00020 -0.00223 -0.00200 3.13991 D56 0.00002 0.00000 0.00001 0.00005 0.00009 0.00011 D57 3.13769 -0.00055 -0.00257 -0.00991 -0.01248 3.12521 D58 -3.13995 0.00025 0.00108 0.00546 0.00662 -3.13334 D59 -0.00228 -0.00030 -0.00151 -0.00450 -0.00595 -0.00824 D60 -3.14140 -0.00004 0.00013 -0.00785 -0.00772 3.13406 D61 -1.05756 -0.00175 -0.00684 -0.01141 -0.01848 -1.07604 D62 1.05820 0.00167 0.00726 -0.00486 0.00263 1.06083 Item Value Threshold Converged? Maximum Force 0.045030 0.000450 NO RMS Force 0.007749 0.000300 NO Maximum Displacement 0.334448 0.001800 NO RMS Displacement 0.076214 0.001200 NO Predicted change in Energy=-1.661113D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130225 0.006392 0.214589 2 8 0 0.192476 0.015831 1.623513 3 6 0 1.410165 0.007467 2.214041 4 6 0 1.384474 0.019773 3.599843 5 6 0 2.567386 0.009659 4.313716 6 6 0 3.802487 -0.012774 3.667941 7 6 0 3.808966 -0.024629 2.278287 8 6 0 2.629180 -0.015399 1.546039 9 1 0 2.678012 -0.034212 0.469385 10 1 0 4.754581 -0.059312 1.751582 11 6 0 5.070123 -0.024503 4.440248 12 6 0 5.188911 -0.760721 5.612933 13 6 0 6.370380 -0.780005 6.342265 14 6 0 7.462699 -0.046258 5.893709 15 6 0 7.362354 0.694098 4.726206 16 6 0 6.179788 0.702150 4.011734 17 1 0 6.111645 1.297494 3.109719 18 1 0 8.218441 1.266048 4.393140 19 8 0 8.668043 0.019098 6.505618 20 6 0 8.853051 -0.704546 7.701921 21 1 0 9.878143 -0.515934 8.007504 22 1 0 8.169943 -0.355745 8.479353 23 1 0 8.711809 -1.774852 7.537186 24 1 0 6.423709 -1.371280 7.241972 25 1 0 4.347424 -1.347876 5.959283 26 1 0 2.531598 0.034976 5.395745 27 1 0 0.428414 0.044851 4.106068 28 1 0 -0.926663 0.007658 -0.035922 29 1 0 0.605953 0.896031 -0.203650 30 1 0 0.601033 -0.891423 -0.191502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410330 0.000000 3 C 2.374038 1.353351 0.000000 4 C 3.610161 2.307977 1.386095 0.000000 5 C 4.768922 3.588514 2.397458 1.381665 0.000000 6 C 5.040984 4.148818 2.799543 2.419191 1.393917 7 C 4.218169 3.675509 2.399876 2.761637 2.384464 8 C 2.831610 2.438136 1.390233 2.401799 2.768481 9 H 2.560818 2.740877 2.157081 3.387613 3.846173 10 H 4.873535 4.564521 3.376899 3.844469 3.369438 11 C 6.500749 5.632678 4.283960 3.780509 2.506166 12 C 7.437802 6.440720 5.140185 4.374408 3.025532 13 C 8.781024 7.814505 6.501237 5.746285 4.381934 14 C 9.274716 8.431760 7.083503 6.496999 5.144278 15 C 8.551686 7.841805 6.496999 6.120332 4.861104 16 C 7.176323 6.482480 5.144278 4.861104 3.690554 17 H 6.769499 6.236027 4.956846 4.921274 3.958523 18 H 9.190553 8.581957 7.258452 6.991825 5.789581 19 O 10.605261 9.781115 8.431760 7.841805 6.482480 20 C 11.517521 10.605261 9.274716 8.551686 7.176323 21 H 12.490967 11.612505 10.273501 9.584199 8.207770 22 H 11.535794 10.525236 9.223917 8.366195 6.991043 23 H 11.420895 10.524120 9.210133 8.509594 7.164438 24 H 9.533627 8.504083 7.233026 6.371344 5.035167 25 H 7.253986 6.158099 4.948867 4.026970 2.778367 26 H 5.710674 4.438648 3.373665 2.131054 1.082917 27 H 3.903076 2.493910 2.131900 1.082101 2.149315 28 H 1.086172 2.001565 3.243932 4.308165 5.579224 29 H 1.092108 2.069840 2.698431 3.980010 5.003946 30 H 1.092081 2.069856 2.692458 3.977229 4.997547 6 7 8 9 10 6 C 0.000000 7 C 1.389719 0.000000 8 C 2.424691 1.388584 0.000000 9 H 3.390526 2.133372 1.077925 0.000000 10 H 2.140345 1.082963 2.135768 2.440656 0.000000 11 C 1.484417 2.502916 3.786123 4.635735 2.707342 12 C 2.502916 3.683198 4.862855 5.769620 3.948499 13 C 3.786123 4.862855 6.130660 6.977142 4.919814 14 C 4.283960 5.140185 6.501237 7.233026 4.948867 15 C 3.780509 4.374408 5.746285 6.371344 4.026970 16 C 2.506166 3.025532 4.381934 5.035167 2.778367 17 H 2.713047 2.782376 4.036873 4.531516 2.350973 18 H 4.654239 5.057857 6.402181 6.912516 4.553320 19 O 5.632678 6.440720 7.814505 8.504083 6.158099 20 C 6.500749 7.437802 8.781024 9.533627 7.253986 21 H 7.483219 8.360635 9.723607 10.435381 8.099132 22 H 6.507071 7.588213 8.881820 9.717215 7.550858 23 H 6.494414 7.399809 8.717103 9.454647 7.216366 24 H 4.635735 5.769620 6.977142 7.854039 5.886563 25 H 2.707342 3.948499 4.919814 5.886563 4.419380 26 H 2.145402 3.369535 3.851273 4.929022 4.269715 27 H 3.402888 3.843662 3.376499 4.276962 4.926477 28 H 6.006986 5.270938 3.891935 3.640161 5.956190 29 H 5.102252 4.155348 2.825874 2.368914 4.684734 30 H 5.090838 4.140292 2.810666 2.342098 4.660466 11 12 13 14 15 11 C 0.000000 12 C 1.389719 0.000000 13 C 2.424691 1.388584 0.000000 14 C 2.799543 2.399876 1.390233 0.000000 15 C 2.419191 2.761637 2.401799 1.386095 0.000000 16 C 1.393917 2.384464 2.768481 2.397458 1.381665 17 H 2.145402 3.369535 3.851273 3.373665 2.131054 18 H 3.402888 3.843662 3.376499 2.131900 1.082101 19 O 4.148818 3.675509 2.438136 1.353351 2.307977 20 C 5.040984 4.218169 2.831610 2.374038 3.610161 21 H 6.006986 5.270938 3.891935 3.243932 4.308165 22 H 5.102252 4.155348 2.825874 2.698431 3.980010 23 H 5.090838 4.140292 2.810666 2.692458 3.977229 24 H 3.390526 2.133372 1.077925 2.157081 3.387613 25 H 2.140345 1.082963 2.135768 3.376899 3.844469 26 H 2.713047 2.782376 4.036873 4.956846 4.921274 27 H 4.654239 5.057857 6.402181 7.258452 6.991825 28 H 7.483219 8.360635 9.723607 10.273501 9.584199 29 H 6.507071 7.588213 8.881820 9.223917 8.366195 30 H 6.494414 7.399809 8.717103 9.210133 8.509594 16 17 18 19 20 16 C 0.000000 17 H 1.082917 0.000000 18 H 2.149315 2.467133 0.000000 19 O 3.588514 4.438648 2.493910 0.000000 20 C 4.768922 5.710674 3.903076 1.410330 0.000000 21 H 5.579224 6.439202 4.358176 2.001565 1.086172 22 H 5.003946 5.983540 4.396555 2.069840 1.092108 23 H 4.997547 5.983529 4.401762 2.069856 1.092081 24 H 3.846173 4.929022 4.276962 2.740877 2.560818 25 H 3.369438 4.269715 4.926477 4.564521 4.873535 26 H 3.958523 4.431321 5.904315 6.236027 6.769499 27 H 5.789581 5.904315 7.890389 8.581957 9.190553 28 H 8.207770 7.816426 10.238802 11.612505 12.490967 29 H 6.991043 6.438340 8.900413 10.525236 11.535794 30 H 7.164438 6.786476 9.148689 10.524120 11.420895 21 22 23 24 25 21 H 0.000000 22 H 1.779396 0.000000 23 H 1.779441 1.787502 0.000000 24 H 3.640161 2.368914 2.342098 0.000000 25 H 5.956190 4.684734 4.660466 2.440656 0.000000 26 H 7.816426 6.438340 6.786476 4.531516 2.350973 27 H 10.238802 8.900413 9.148689 6.912516 4.553320 28 H 13.480159 12.465561 12.386664 10.435381 8.099132 29 H 12.465561 11.583411 11.522111 9.717215 7.550858 30 H 12.386664 11.522111 11.238226 9.454647 7.216366 26 27 28 29 30 26 H 0.000000 27 H 2.467133 0.000000 28 H 6.439202 4.358176 0.000000 29 H 5.983540 4.396555 1.779396 0.000000 30 H 5.983529 4.401762 1.779441 1.787502 0.000000 Stoichiometry C14H14O2 Framework group C2[X(C14H14O2)] Deg. of freedom 43 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519265 5.735302 0.293203 2 8 0 0.519265 4.862912 -0.093348 3 6 0 0.288122 3.530013 -0.054477 4 6 0 1.357551 2.742566 -0.451352 5 6 0 1.240771 1.365846 -0.450264 6 6 0 0.059642 0.739808 -0.055275 7 6 0 -1.002065 1.545106 0.339180 8 6 0 -0.900803 2.929983 0.344482 9 1 0 -1.744981 3.518029 0.666179 10 1 0 -1.925499 1.084058 0.667073 11 6 0 -0.059642 -0.739808 -0.055275 12 6 0 1.002065 -1.545106 0.339180 13 6 0 0.900803 -2.929983 0.344482 14 6 0 -0.288122 -3.530013 -0.054477 15 6 0 -1.357551 -2.742566 -0.451352 16 6 0 -1.240771 -1.365846 -0.450264 17 1 0 -2.079664 -0.764297 -0.777536 18 1 0 -2.274246 -3.223719 -0.766161 19 8 0 -0.519265 -4.862912 -0.093348 20 6 0 0.519265 -5.735302 0.293203 21 1 0 0.116537 -6.739072 0.193081 22 1 0 1.387403 -5.623074 -0.359821 23 1 0 0.810860 -5.560300 1.330984 24 1 0 1.744981 -3.518029 0.666179 25 1 0 1.925499 -1.084058 0.667073 26 1 0 2.079664 0.764297 -0.777536 27 1 0 2.274246 3.223719 -0.766161 28 1 0 -0.116537 6.739072 0.193081 29 1 0 -1.387403 5.623074 -0.359821 30 1 0 -0.810860 5.560300 1.330984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4627018 0.1914050 0.1808988 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 274 symmetry adapted cartesian basis functions of B symmetry. There are 258 symmetry adapted basis functions of A symmetry. There are 258 symmetry adapted basis functions of B symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 989.9242884021 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.01D-06 NBF= 258 258 NBsUse= 513 1.00D-06 EigRej= 7.60D-07 NBFU= 256 257 Initial guess from the checkpoint file: "/scratch/webmo-13362/124460/Gau-15721.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003585 Ang= -0.41 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -692.262636551 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0036 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 0.000950348 -0.000018324 0.001676613 2 8 -0.004461329 0.000060599 -0.003470544 3 6 -0.000436109 -0.000284323 -0.002085906 4 6 0.003990968 -0.000132253 0.008451195 5 6 -0.003548675 -0.000491707 0.000899840 6 6 0.005602967 -0.000041235 0.001132735 7 6 0.000059439 0.000530897 0.000488857 8 6 -0.001143986 0.000281862 -0.000579920 9 1 -0.000691259 0.000035444 -0.002483361 10 1 0.000214984 -0.000447226 -0.000576680 11 6 -0.005406952 -0.001129335 -0.001472243 12 6 -0.000259007 0.000660890 -0.000143196 13 6 0.001052072 0.000267029 0.000739118 14 6 0.000681916 -0.001183600 0.001660155 15 6 -0.004488013 0.003100529 -0.007590288 16 6 0.003439211 0.001145413 -0.000710241 17 1 -0.000221025 0.000642810 -0.000223062 18 1 0.000553449 -0.000190706 0.000673470 19 8 0.004521231 -0.000418323 0.003366791 20 6 -0.001043342 0.000573668 -0.001515543 21 1 0.000394697 -0.000286348 0.000676318 22 1 -0.000781411 -0.000318659 0.000952069 23 1 -0.000307421 -0.001047676 0.000454723 24 1 0.000862623 -0.001058798 0.002186551 25 1 -0.000019104 -0.000722539 0.000237406 26 1 0.000035793 0.000463370 0.000543894 27 1 -0.000526934 0.000032363 -0.000719395 28 1 -0.000347635 0.000005302 -0.000757832 29 1 0.000754814 0.000477493 -0.000906001 30 1 0.000567691 -0.000506616 -0.000905523 ------------------------------------------------------------------- Cartesian Forces: Max 0.008451195 RMS 0.002046534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007625072 RMS 0.001854753 Search for a local minimum. Step number 3 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.28D-02 DEPred=-1.66D-02 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 8.4853D-01 9.7089D-01 Trust test= 7.72D-01 RLast= 3.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.00369 0.00369 0.00369 Eigenvalues --- 0.01272 0.01272 0.01515 0.01515 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01768 0.09700 0.09755 Eigenvalues --- 0.10306 0.10306 0.15839 0.15997 0.15998 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16039 Eigenvalues --- 0.16288 0.21905 0.22000 0.22959 0.22964 Eigenvalues --- 0.23290 0.24000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25654 0.27889 0.28952 0.31602 Eigenvalues --- 0.32377 0.32377 0.32465 0.34800 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 --- 0.34860 0.35074 0.38186 0.38243 0.38687 Eigenvalues --- 0.38812 0.41591 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41835 0.53942 RFO step: Lambda=-1.11345006D-03 EMin= 2.37278825D-03 Quartic linear search produced a step of -0.10817. Iteration 1 RMS(Cart)= 0.05776938 RMS(Int)= 0.00099251 Iteration 2 RMS(Cart)= 0.00191753 RMS(Int)= 0.00001959 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00001957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001957 ClnCor: largest displacement from symmetrization is 3.52D-10 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66514 0.00082 0.00952 -0.00980 -0.00028 2.66485 R2 2.05257 0.00051 0.00023 0.00096 0.00120 2.05376 R3 2.06378 0.00107 -0.00031 0.00310 0.00280 2.06658 R4 2.06373 0.00100 -0.00030 0.00291 0.00262 2.06635 R5 2.55746 0.00418 0.01609 -0.00867 0.00742 2.56488 R6 2.61934 0.00763 0.00227 0.01332 0.01559 2.63493 R7 2.62716 0.00003 0.00219 -0.00296 -0.00077 2.62639 R8 2.61097 0.00009 0.00384 -0.00438 -0.00054 2.61043 R9 2.04488 0.00013 0.00072 -0.00061 0.00011 2.04499 R10 2.63412 0.00390 0.00245 0.00525 0.00770 2.64182 R11 2.04642 0.00055 0.00050 0.00071 0.00121 2.04762 R12 2.62619 0.00193 0.00297 0.00024 0.00321 2.62940 R13 2.80514 -0.00125 0.00539 -0.01124 -0.00585 2.79929 R14 2.62404 0.00199 0.00274 0.00053 0.00327 2.62731 R15 2.04650 0.00048 0.00053 0.00051 0.00104 2.04755 R16 2.03698 0.00245 0.00145 0.00456 0.00601 2.04299 R17 2.62619 0.00193 0.00297 0.00024 0.00321 2.62940 R18 2.63412 0.00390 0.00245 0.00525 0.00770 2.64182 R19 2.62404 0.00199 0.00274 0.00053 0.00327 2.62731 R20 2.04650 0.00048 0.00053 0.00051 0.00104 2.04755 R21 2.62716 0.00003 0.00219 -0.00296 -0.00077 2.62639 R22 2.03698 0.00245 0.00145 0.00456 0.00601 2.04299 R23 2.61934 0.00763 0.00227 0.01332 0.01559 2.63493 R24 2.55746 0.00418 0.01609 -0.00867 0.00742 2.56488 R25 2.61097 0.00009 0.00384 -0.00438 -0.00054 2.61043 R26 2.04488 0.00013 0.00072 -0.00061 0.00011 2.04499 R27 2.04642 0.00055 0.00050 0.00071 0.00121 2.04762 R28 2.66514 0.00082 0.00952 -0.00980 -0.00028 2.66485 R29 2.05257 0.00051 0.00023 0.00096 0.00120 2.05376 R30 2.06378 0.00107 -0.00031 0.00310 0.00280 2.06658 R31 2.06373 0.00100 -0.00030 0.00291 0.00262 2.06635 A1 1.84767 0.00096 0.00180 0.00132 0.00311 1.85078 A2 1.93682 0.00040 -0.00202 0.00491 0.00291 1.93973 A3 1.93687 0.00045 -0.00205 0.00516 0.00313 1.94000 A4 1.91196 -0.00036 0.00100 -0.00235 -0.00136 1.91060 A5 1.91207 -0.00044 0.00098 -0.00293 -0.00196 1.91011 A6 1.91718 -0.00096 0.00035 -0.00600 -0.00563 1.91155 A7 2.06642 -0.00605 -0.00350 -0.01939 -0.02288 2.04354 A8 2.00371 0.00722 0.00597 0.01800 0.02396 2.02767 A9 2.18877 -0.00610 -0.00784 -0.01237 -0.02022 2.16855 A10 2.09070 -0.00112 0.00187 -0.00561 -0.00374 2.08696 A11 2.09513 0.00034 -0.00116 0.00293 0.00177 2.09690 A12 2.07636 -0.00108 0.00189 -0.00844 -0.00656 2.06980 A13 2.11167 0.00074 -0.00073 0.00545 0.00471 2.11638 A14 2.11689 -0.00008 -0.00141 0.00183 0.00039 2.11729 A15 2.08035 0.00008 0.00071 -0.00089 -0.00021 2.08014 A16 2.08583 -0.00001 0.00072 -0.00117 -0.00049 2.08534 A17 2.05729 -0.00071 0.00289 -0.00652 -0.00362 2.05367 A18 2.11269 0.00036 -0.00141 0.00325 0.00184 2.11453 A19 2.11321 0.00034 -0.00148 0.00327 0.00178 2.11499 A20 2.12151 0.00120 -0.00234 0.00687 0.00452 2.12603 A21 2.08366 -0.00019 0.00099 -0.00099 -0.00002 2.08364 A22 2.07787 -0.00101 0.00136 -0.00611 -0.00477 2.07310 A23 2.08486 0.00037 0.00015 0.00051 0.00066 2.08552 A24 2.11758 -0.00100 -0.00188 -0.00249 -0.00438 2.11320 A25 2.08072 0.00063 0.00174 0.00194 0.00367 2.08438 A26 2.11321 0.00034 -0.00148 0.00327 0.00178 2.11499 A27 2.11269 0.00036 -0.00141 0.00325 0.00184 2.11453 A28 2.05729 -0.00071 0.00289 -0.00652 -0.00362 2.05367 A29 2.12151 0.00120 -0.00234 0.00687 0.00452 2.12603 A30 2.08366 -0.00019 0.00099 -0.00099 -0.00002 2.08364 A31 2.07787 -0.00101 0.00136 -0.00611 -0.00477 2.07310 A32 2.08486 0.00037 0.00015 0.00051 0.00066 2.08552 A33 2.08072 0.00063 0.00174 0.00194 0.00367 2.08438 A34 2.11758 -0.00100 -0.00188 -0.00249 -0.00438 2.11320 A35 2.09070 -0.00112 0.00187 -0.00561 -0.00374 2.08696 A36 2.18877 -0.00610 -0.00784 -0.01237 -0.02022 2.16855 A37 2.00371 0.00722 0.00597 0.01800 0.02396 2.02767 A38 2.09513 0.00034 -0.00116 0.00293 0.00177 2.09690 A39 2.07636 -0.00108 0.00189 -0.00844 -0.00656 2.06980 A40 2.11167 0.00074 -0.00073 0.00545 0.00471 2.11638 A41 2.11689 -0.00008 -0.00141 0.00183 0.00039 2.11729 A42 2.08583 -0.00001 0.00072 -0.00117 -0.00049 2.08534 A43 2.08035 0.00008 0.00071 -0.00089 -0.00021 2.08014 A44 2.06642 -0.00605 -0.00350 -0.01939 -0.02288 2.04354 A45 1.84767 0.00096 0.00180 0.00132 0.00311 1.85078 A46 1.93682 0.00040 -0.00202 0.00491 0.00291 1.93973 A47 1.93687 0.00045 -0.00205 0.00516 0.00313 1.94000 A48 1.91196 -0.00036 0.00100 -0.00235 -0.00136 1.91060 A49 1.91207 -0.00044 0.00098 -0.00293 -0.00196 1.91011 A50 1.91718 -0.00096 0.00035 -0.00600 -0.00563 1.91155 D1 3.13406 0.00009 0.00083 0.01181 0.01265 -3.13647 D2 -1.07604 0.00044 0.00200 0.01241 0.01444 -1.06160 D3 1.06083 -0.00019 -0.00028 0.01177 0.01146 1.07229 D4 3.13991 0.00002 0.00022 0.00780 0.00801 -3.13527 D5 -0.00484 0.00014 0.00056 0.01334 0.01391 0.00907 D6 3.13891 0.00010 0.00029 0.00465 0.00500 -3.13927 D7 -0.01067 0.00000 0.00098 -0.00377 -0.00272 -0.01339 D8 0.00028 0.00000 -0.00003 -0.00053 -0.00057 -0.00029 D9 3.13389 -0.00011 0.00066 -0.00896 -0.00830 3.12559 D10 -3.13914 -0.00008 -0.00027 -0.00269 -0.00290 3.14114 D11 -0.00631 -0.00011 0.00051 -0.00829 -0.00771 -0.01402 D12 -0.00084 0.00007 0.00009 0.00315 0.00323 0.00239 D13 3.13199 0.00003 0.00088 -0.00245 -0.00157 3.13041 D14 0.00011 -0.00005 -0.00001 -0.00188 -0.00188 -0.00177 D15 3.12521 -0.00024 0.00135 -0.01808 -0.01674 3.10847 D16 -3.13334 0.00007 -0.00072 0.00678 0.00611 -3.12723 D17 -0.00824 -0.00013 0.00064 -0.00942 -0.00875 -0.01699 D18 0.00008 0.00003 -0.00001 0.00159 0.00158 0.00166 D19 -3.14084 0.00001 -0.00008 0.00060 0.00052 -3.14032 D20 -3.12497 0.00023 -0.00137 0.01785 0.01648 -3.10849 D21 0.01729 0.00021 -0.00144 0.01685 0.01542 0.03271 D22 -0.00066 0.00003 0.00007 0.00109 0.00115 0.00050 D23 -3.12333 0.00018 -0.00156 0.01549 0.01395 -3.10938 D24 3.14026 0.00005 0.00014 0.00208 0.00222 -3.14070 D25 0.01759 0.00020 -0.00149 0.01649 0.01502 0.03261 D26 0.67489 0.00007 -0.00258 0.06950 0.06691 0.74181 D27 -2.46739 0.00009 -0.00251 0.07052 0.06801 -2.39938 D28 -2.46601 0.00005 -0.00266 0.06848 0.06582 -2.40019 D29 0.67489 0.00007 -0.00258 0.06950 0.06691 0.74181 D30 0.00105 -0.00008 -0.00011 -0.00345 -0.00356 -0.00252 D31 -3.13197 -0.00004 -0.00088 0.00205 0.00120 -3.13077 D32 3.12378 -0.00022 0.00151 -0.01775 -0.01624 3.10754 D33 -0.00923 -0.00017 0.00074 -0.01225 -0.01147 -0.02071 D34 3.14026 0.00005 0.00014 0.00208 0.00222 -3.14070 D35 0.01759 0.00020 -0.00149 0.01649 0.01502 0.03261 D36 -0.00066 0.00003 0.00007 0.00109 0.00115 0.00050 D37 -3.12333 0.00018 -0.00156 0.01549 0.01395 -3.10938 D38 -3.14084 0.00001 -0.00008 0.00060 0.00052 -3.14032 D39 0.01729 0.00021 -0.00144 0.01685 0.01542 0.03271 D40 0.00008 0.00003 -0.00001 0.00159 0.00158 0.00166 D41 -3.12497 0.00023 -0.00137 0.01785 0.01648 -3.10849 D42 0.00105 -0.00008 -0.00011 -0.00345 -0.00356 -0.00252 D43 -3.13197 -0.00004 -0.00088 0.00205 0.00120 -3.13077 D44 3.12378 -0.00022 0.00151 -0.01775 -0.01624 3.10754 D45 -0.00923 -0.00017 0.00074 -0.01225 -0.01147 -0.02071 D46 -0.00084 0.00007 0.00009 0.00315 0.00323 0.00239 D47 -3.13914 -0.00008 -0.00027 -0.00269 -0.00290 3.14114 D48 3.13199 0.00003 0.00088 -0.00245 -0.00157 3.13041 D49 -0.00631 -0.00011 0.00051 -0.00829 -0.00771 -0.01402 D50 0.00028 0.00000 -0.00003 -0.00053 -0.00057 -0.00029 D51 3.13389 -0.00011 0.00066 -0.00896 -0.00830 3.12559 D52 3.13891 0.00010 0.00029 0.00465 0.00500 -3.13927 D53 -0.01067 0.00000 0.00098 -0.00377 -0.00272 -0.01339 D54 -0.00484 0.00014 0.00056 0.01334 0.01391 0.00907 D55 3.13991 0.00002 0.00022 0.00780 0.00801 -3.13527 D56 0.00011 -0.00005 -0.00001 -0.00188 -0.00188 -0.00177 D57 3.12521 -0.00024 0.00135 -0.01808 -0.01674 3.10847 D58 -3.13334 0.00007 -0.00072 0.00678 0.00611 -3.12723 D59 -0.00824 -0.00013 0.00064 -0.00942 -0.00875 -0.01699 D60 3.13406 0.00009 0.00083 0.01181 0.01265 -3.13647 D61 -1.07604 0.00044 0.00200 0.01241 0.01444 -1.06160 D62 1.06083 -0.00019 -0.00028 0.01177 0.01146 1.07229 Item Value Threshold Converged? Maximum Force 0.007625 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.194319 0.001800 NO RMS Displacement 0.058625 0.001200 NO Predicted change in Energy=-7.622904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169429 -0.031350 0.213635 2 8 0 0.178348 0.029987 1.622452 3 6 0 1.389995 0.016954 2.233961 4 6 0 1.376448 0.070424 3.627215 5 6 0 2.563773 0.064493 4.333215 6 6 0 3.797734 0.003316 3.679012 7 6 0 3.789934 -0.049522 2.288622 8 6 0 2.604909 -0.041914 1.561552 9 1 0 2.643508 -0.094463 0.482416 10 1 0 4.729276 -0.127925 1.754307 11 6 0 5.068825 -0.004452 4.439659 12 6 0 5.213577 -0.769472 5.592841 13 6 0 6.400057 -0.785772 6.317389 14 6 0 7.477255 -0.022221 5.883511 15 6 0 7.352333 0.751226 4.730093 16 6 0 6.165004 0.757182 4.024100 17 1 0 6.074696 1.387677 3.147507 18 1 0 8.195997 1.351268 4.415046 19 8 0 8.677289 0.034101 6.515136 20 6 0 8.827272 -0.746979 7.679621 21 1 0 9.837876 -0.564688 8.035422 22 1 0 8.110366 -0.448615 8.449659 23 1 0 8.705345 -1.811083 7.459430 24 1 0 6.473478 -1.402192 7.202500 25 1 0 4.391876 -1.393609 5.923394 26 1 0 2.536227 0.137805 5.413938 27 1 0 0.422151 0.131066 4.133884 28 1 0 -0.876183 -0.004575 -0.081529 29 1 0 0.693085 0.824346 -0.221684 30 1 0 0.624872 -0.958955 -0.143841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410179 0.000000 3 C 2.360896 1.357278 0.000000 4 C 3.622124 2.335842 1.394346 0.000000 5 C 4.765816 3.611050 2.405594 1.381380 0.000000 6 C 5.017433 4.162944 2.808124 2.422769 1.397993 7 C 4.173002 3.673371 2.401481 2.762451 2.386804 8 C 2.783622 2.428390 1.389825 2.405972 2.774010 9 H 2.489436 2.718857 2.156761 3.394465 3.854904 10 H 4.814063 4.555576 3.376664 3.845593 3.373011 11 C 6.470245 5.643988 4.289446 3.781444 2.508260 12 C 7.411079 6.461939 5.149788 4.392342 3.050183 13 C 8.754752 7.836936 6.513023 5.762530 4.401928 14 C 9.249426 8.451828 7.097569 6.505328 5.152984 15 C 8.520852 7.851349 6.505328 6.114821 4.853805 16 C 7.147611 6.491285 5.152984 4.853805 3.680250 17 H 6.744880 6.239875 4.965870 4.902939 3.934883 18 H 9.164566 8.592267 7.270432 6.983372 5.777926 19 O 10.587580 9.806649 8.451828 7.851349 6.491285 20 C 11.454750 10.587580 9.249426 8.520852 7.147611 21 H 12.447636 11.609750 10.264596 9.561977 8.186255 22 H 11.448348 10.476485 9.165972 8.298857 6.926261 23 H 11.337145 10.496168 9.173963 8.481667 7.142123 24 H 9.511281 8.533273 7.248597 6.397732 5.066533 25 H 7.230916 6.186966 4.961138 4.063082 2.827842 26 H 5.716073 4.466160 3.382411 2.131198 1.083556 27 H 3.931742 2.525262 2.135287 1.082161 2.151908 28 H 1.086804 2.004190 3.239988 4.339902 5.597145 29 H 1.093587 2.072872 2.677267 3.981132 4.982365 30 H 1.093466 2.072964 2.681744 3.980622 4.985059 6 7 8 9 10 6 C 0.000000 7 C 1.391416 0.000000 8 C 2.430743 1.390313 0.000000 9 H 3.400003 2.139787 1.081104 0.000000 10 H 2.142309 1.083515 2.134828 2.443206 0.000000 11 C 1.481322 2.502909 3.788902 4.642201 2.709548 12 C 2.502909 3.669189 4.856519 5.759977 3.921794 13 C 3.788902 4.856519 6.129801 6.973986 4.903671 14 C 4.289446 5.149788 6.513023 7.248597 4.961138 15 C 3.781444 4.392342 5.762530 6.397732 4.063082 16 C 2.508260 3.050183 4.401928 5.066533 2.827842 17 H 2.717261 2.832554 4.074114 4.590479 2.459311 18 H 4.658695 5.088938 6.429903 6.955994 4.613642 19 O 5.643988 6.461939 7.836936 8.533273 6.186966 20 C 6.470245 7.411079 8.754752 9.511281 7.230916 21 H 7.468885 8.358750 9.721115 10.441644 8.108079 22 H 6.446869 7.535502 8.827315 9.668967 7.507487 23 H 6.455095 7.348580 8.667771 9.400605 7.154759 24 H 4.642201 5.759977 6.973986 7.844639 5.860786 25 H 2.709548 3.921794 4.903671 5.860786 4.370021 26 H 2.149292 3.372607 3.857187 4.938154 4.274691 27 H 3.408487 3.844420 3.378053 4.280012 4.927554 28 H 5.998935 5.233763 3.849560 3.565717 5.899719 29 H 5.052560 4.081146 2.754162 2.268065 4.593713 30 H 5.060358 4.094088 2.769454 2.283514 4.597794 11 12 13 14 15 11 C 0.000000 12 C 1.391416 0.000000 13 C 2.430743 1.390313 0.000000 14 C 2.808124 2.401481 1.389825 0.000000 15 C 2.422769 2.762451 2.405972 1.394346 0.000000 16 C 1.397993 2.386804 2.774010 2.405594 1.381380 17 H 2.149292 3.372607 3.857187 3.382411 2.131198 18 H 3.408487 3.844420 3.378053 2.135287 1.082161 19 O 4.162944 3.673371 2.428390 1.357278 2.335842 20 C 5.017433 4.173002 2.783622 2.360896 3.622124 21 H 5.998935 5.233763 3.849560 3.239988 4.339902 22 H 5.052560 4.081146 2.754162 2.677267 3.981132 23 H 5.060358 4.094088 2.769454 2.681744 3.980622 24 H 3.400003 2.139787 1.081104 2.156761 3.394465 25 H 2.142309 1.083515 2.134828 3.376664 3.845593 26 H 2.717261 2.832554 4.074114 4.965870 4.902939 27 H 4.658695 5.088938 6.429903 7.270432 6.983372 28 H 7.468885 8.358750 9.721115 10.264596 9.561977 29 H 6.446869 7.535502 8.827315 9.165972 8.298857 30 H 6.455095 7.348580 8.667771 9.173963 8.481667 16 17 18 19 20 16 C 0.000000 17 H 1.083556 0.000000 18 H 2.151908 2.471416 0.000000 19 O 3.611050 4.466160 2.525262 0.000000 20 C 4.765816 5.716073 3.931742 1.410179 0.000000 21 H 5.597145 6.470314 4.412909 2.004190 1.086804 22 H 4.982365 5.968982 4.418712 2.072872 1.093587 23 H 4.985059 5.978718 4.419069 2.072964 1.093466 24 H 3.854904 4.938154 4.280012 2.718857 2.489436 25 H 3.373011 4.274691 4.927554 4.555576 4.814063 26 H 3.934883 4.384022 5.873949 6.239875 6.744880 27 H 5.777926 5.873949 7.874047 8.592267 9.164566 28 H 8.186255 7.789721 10.215769 11.609750 12.447636 29 H 6.926261 6.374208 8.835757 10.476485 11.448348 30 H 7.142123 6.785295 9.134687 10.496168 11.337145 21 22 23 24 25 21 H 0.000000 22 H 1.780268 0.000000 23 H 1.779857 1.786302 0.000000 24 H 3.565717 2.268065 2.283514 0.000000 25 H 5.899719 4.593713 4.597794 2.443206 0.000000 26 H 7.789721 6.374208 6.785295 4.590479 2.459311 27 H 10.215769 8.835757 9.134687 6.955994 4.613642 28 H 13.453240 12.399048 12.326200 10.441644 8.108079 29 H 12.399048 11.481667 11.407950 9.668967 7.507487 30 H 12.326200 11.407950 11.127888 9.400605 7.154759 26 27 28 29 30 26 H 0.000000 27 H 2.471416 0.000000 28 H 6.470314 4.412909 0.000000 29 H 5.968982 4.418712 1.780268 0.000000 30 H 5.978718 4.419069 1.779857 1.786302 0.000000 Stoichiometry C14H14O2 Framework group C2[X(C14H14O2)] Deg. of freedom 43 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525709 5.703197 0.343898 2 8 0 0.525709 4.875061 -0.100304 3 6 0 0.314433 3.534827 -0.063734 4 6 0 1.369104 2.733736 -0.499764 5 6 0 1.241438 1.358268 -0.499776 6 6 0 0.066265 0.737691 -0.065912 7 6 0 -0.974397 1.554442 0.365341 8 6 0 -0.864644 2.940409 0.369924 9 1 0 -1.693846 3.537722 0.722668 10 1 0 -1.886661 1.102171 0.735786 11 6 0 -0.066265 -0.737691 -0.065912 12 6 0 0.974397 -1.554442 0.365341 13 6 0 0.864644 -2.940409 0.369924 14 6 0 -0.314433 -3.534827 -0.063734 15 6 0 -1.369104 -2.733736 -0.499764 16 6 0 -1.241438 -1.358268 -0.499776 17 1 0 -2.059069 -0.751763 -0.870891 18 1 0 -2.274286 -3.213686 -0.848138 19 8 0 -0.525709 -4.875061 -0.100304 20 6 0 0.525709 -5.703197 0.343898 21 1 0 0.170707 -6.724453 0.233659 22 1 0 1.423250 -5.561612 -0.264632 23 1 0 0.762256 -5.511483 1.394117 24 1 0 1.693846 -3.537722 0.722668 25 1 0 1.886661 -1.102171 0.735786 26 1 0 2.059069 0.751763 -0.870891 27 1 0 2.274286 3.213686 -0.848138 28 1 0 -0.170707 6.724453 0.233659 29 1 0 -1.423250 5.561612 -0.264632 30 1 0 -0.762256 5.511483 1.394117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4279706 0.1914821 0.1814493 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 274 symmetry adapted cartesian basis functions of B symmetry. There are 258 symmetry adapted basis functions of A symmetry. There are 258 symmetry adapted basis functions of B symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 989.3699535194 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.09D-06 NBF= 258 258 NBsUse= 513 1.00D-06 EigRej= 8.42D-07 NBFU= 256 257 Initial guess from the checkpoint file: "/scratch/webmo-13362/124460/Gau-15721.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001093 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -692.263151378 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0038 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 -0.001398925 0.000199809 -0.000387060 2 8 -0.000580195 -0.000083192 -0.000125013 3 6 0.000422850 0.000156415 0.000964175 4 6 0.000848735 0.000120998 0.000258273 5 6 -0.001411499 0.000295854 -0.000180823 6 6 0.000919546 -0.000039647 -0.001058745 7 6 0.000562080 -0.000200954 0.000864478 8 6 0.000473667 -0.000287352 -0.000189357 9 1 0.000505470 0.000041410 0.000578223 10 1 0.000411342 0.000366797 -0.000015377 11 6 -0.000768770 -0.000860764 0.000797593 12 6 -0.000548726 0.000121206 -0.000887607 13 6 -0.000346714 -0.000470792 -0.000030532 14 6 -0.000532839 0.000500420 -0.000773669 15 6 -0.000864931 -0.000024278 -0.000230221 16 6 0.001267027 0.000566913 0.000431056 17 1 -0.000170321 -0.000272917 -0.000405542 18 1 0.000310383 -0.000017446 0.000011910 19 8 0.000586909 0.000043098 0.000113385 20 6 0.001302022 0.000378886 0.000554902 21 1 0.000072310 -0.000157294 0.000251849 22 1 0.000145302 -0.000114084 0.000168885 23 1 -0.000030960 -0.000062057 0.000072554 24 1 -0.000542953 0.000182430 -0.000513301 25 1 -0.000499710 0.000160927 0.000168435 26 1 0.000279335 -0.000378100 0.000216724 27 1 -0.000290519 -0.000101181 -0.000046316 28 1 -0.000043294 -0.000015985 -0.000302107 29 1 -0.000118371 -0.000046743 -0.000215531 30 1 0.000041750 -0.000002375 -0.000091241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411499 RMS 0.000503189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003793330 RMS 0.000707751 Search for a local minimum. Step number 4 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -5.15D-04 DEPred=-7.62D-04 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.4270D+00 4.9918D-01 Trust test= 6.75D-01 RLast= 1.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00369 0.00369 0.00369 0.00377 Eigenvalues --- 0.01270 0.01271 0.01514 0.01516 0.01763 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01767 0.01767 0.01815 0.09672 0.09730 Eigenvalues --- 0.10270 0.10270 0.15238 0.15992 0.15993 Eigenvalues --- 0.15993 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16125 Eigenvalues --- 0.16284 0.21912 0.22001 0.22773 0.22961 Eigenvalues --- 0.23044 0.24000 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25572 0.28270 0.30928 0.32214 Eigenvalues --- 0.32377 0.32377 0.34338 0.34752 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34942 0.36373 0.38188 0.38273 0.38705 Eigenvalues --- 0.39866 0.40410 0.41786 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.45415 0.52256 RFO step: Lambda=-2.34958080D-04 EMin= 2.67040143D-03 Quartic linear search produced a step of -0.23760. Iteration 1 RMS(Cart)= 0.07990530 RMS(Int)= 0.00170255 Iteration 2 RMS(Cart)= 0.00255272 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 ClnCor: largest displacement from symmetrization is 7.12D-11 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66485 0.00100 0.00007 0.00079 0.00086 2.66572 R2 2.05376 0.00012 -0.00028 0.00060 0.00031 2.05407 R3 2.06658 -0.00001 -0.00066 0.00106 0.00040 2.06698 R4 2.06635 0.00005 -0.00062 0.00111 0.00049 2.06684 R5 2.56488 0.00238 -0.00176 0.00615 0.00439 2.56927 R6 2.63493 -0.00002 -0.00370 0.00480 0.00110 2.63603 R7 2.62639 0.00144 0.00018 0.00131 0.00149 2.62788 R8 2.61043 -0.00066 0.00013 -0.00226 -0.00214 2.60829 R9 2.04499 0.00023 -0.00003 0.00036 0.00033 2.04532 R10 2.64182 0.00056 -0.00183 0.00313 0.00130 2.64313 R11 2.04762 0.00018 -0.00029 0.00065 0.00036 2.04799 R12 2.62940 -0.00106 -0.00076 -0.00138 -0.00214 2.62726 R13 2.79929 -0.00067 0.00139 -0.00500 -0.00361 2.79569 R14 2.62731 0.00054 -0.00078 0.00137 0.00059 2.62791 R15 2.04755 0.00034 -0.00025 0.00093 0.00068 2.04822 R16 2.04299 -0.00056 -0.00143 0.00101 -0.00042 2.04257 R17 2.62940 -0.00106 -0.00076 -0.00138 -0.00214 2.62726 R18 2.64182 0.00056 -0.00183 0.00313 0.00130 2.64313 R19 2.62731 0.00054 -0.00078 0.00137 0.00059 2.62791 R20 2.04755 0.00034 -0.00025 0.00093 0.00068 2.04822 R21 2.62639 0.00144 0.00018 0.00131 0.00149 2.62788 R22 2.04299 -0.00056 -0.00143 0.00101 -0.00042 2.04257 R23 2.63493 -0.00002 -0.00370 0.00480 0.00110 2.63603 R24 2.56488 0.00238 -0.00176 0.00615 0.00439 2.56927 R25 2.61043 -0.00066 0.00013 -0.00226 -0.00214 2.60829 R26 2.04499 0.00023 -0.00003 0.00036 0.00033 2.04532 R27 2.04762 0.00018 -0.00029 0.00065 0.00036 2.04799 R28 2.66485 0.00100 0.00007 0.00079 0.00086 2.66572 R29 2.05376 0.00012 -0.00028 0.00060 0.00031 2.05407 R30 2.06658 -0.00001 -0.00066 0.00106 0.00040 2.06698 R31 2.06635 0.00005 -0.00062 0.00111 0.00049 2.06684 A1 1.85078 0.00035 -0.00074 0.00143 0.00070 1.85148 A2 1.93973 0.00027 -0.00069 0.00236 0.00167 1.94140 A3 1.94000 -0.00001 -0.00074 0.00114 0.00040 1.94039 A4 1.91060 -0.00027 0.00032 -0.00124 -0.00091 1.90969 A5 1.91011 -0.00017 0.00047 -0.00108 -0.00061 1.90950 A6 1.91155 -0.00017 0.00134 -0.00257 -0.00123 1.91032 A7 2.04354 0.00379 0.00544 0.00006 0.00550 2.04904 A8 2.02767 -0.00148 -0.00569 0.00440 -0.00129 2.02638 A9 2.16855 0.00215 0.00480 -0.00177 0.00303 2.17158 A10 2.08696 -0.00067 0.00089 -0.00263 -0.00174 2.08522 A11 2.09690 0.00029 -0.00042 0.00110 0.00068 2.09758 A12 2.06980 -0.00033 0.00156 -0.00356 -0.00200 2.06780 A13 2.11638 0.00004 -0.00112 0.00247 0.00135 2.11773 A14 2.11729 0.00015 -0.00009 0.00050 0.00041 2.11770 A15 2.08014 0.00023 0.00005 0.00110 0.00116 2.08130 A16 2.08534 -0.00037 0.00012 -0.00154 -0.00142 2.08392 A17 2.05367 0.00028 0.00086 -0.00078 0.00008 2.05375 A18 2.11453 -0.00023 -0.00044 0.00016 -0.00028 2.11425 A19 2.11499 -0.00005 -0.00042 0.00063 0.00020 2.11519 A20 2.12603 -0.00028 -0.00107 0.00080 -0.00028 2.12575 A21 2.08364 -0.00006 0.00001 -0.00034 -0.00034 2.08330 A22 2.07310 0.00034 0.00113 -0.00037 0.00076 2.07386 A23 2.08552 0.00023 -0.00016 0.00101 0.00085 2.08638 A24 2.11320 0.00042 0.00104 0.00021 0.00125 2.11445 A25 2.08438 -0.00065 -0.00087 -0.00121 -0.00208 2.08230 A26 2.11499 -0.00005 -0.00042 0.00063 0.00020 2.11519 A27 2.11453 -0.00023 -0.00044 0.00016 -0.00028 2.11425 A28 2.05367 0.00028 0.00086 -0.00078 0.00008 2.05375 A29 2.12603 -0.00028 -0.00107 0.00080 -0.00028 2.12575 A30 2.08364 -0.00006 0.00001 -0.00034 -0.00034 2.08330 A31 2.07310 0.00034 0.00113 -0.00037 0.00076 2.07386 A32 2.08552 0.00023 -0.00016 0.00101 0.00085 2.08638 A33 2.08438 -0.00065 -0.00087 -0.00121 -0.00208 2.08230 A34 2.11320 0.00042 0.00104 0.00021 0.00125 2.11445 A35 2.08696 -0.00067 0.00089 -0.00263 -0.00174 2.08522 A36 2.16855 0.00215 0.00480 -0.00177 0.00303 2.17158 A37 2.02767 -0.00148 -0.00569 0.00440 -0.00129 2.02638 A38 2.09690 0.00029 -0.00042 0.00110 0.00068 2.09758 A39 2.06980 -0.00033 0.00156 -0.00356 -0.00200 2.06780 A40 2.11638 0.00004 -0.00112 0.00247 0.00135 2.11773 A41 2.11729 0.00015 -0.00009 0.00050 0.00041 2.11770 A42 2.08534 -0.00037 0.00012 -0.00154 -0.00142 2.08392 A43 2.08014 0.00023 0.00005 0.00110 0.00116 2.08130 A44 2.04354 0.00379 0.00544 0.00006 0.00550 2.04904 A45 1.85078 0.00035 -0.00074 0.00143 0.00070 1.85148 A46 1.93973 0.00027 -0.00069 0.00236 0.00167 1.94140 A47 1.94000 -0.00001 -0.00074 0.00114 0.00040 1.94039 A48 1.91060 -0.00027 0.00032 -0.00124 -0.00091 1.90969 A49 1.91011 -0.00017 0.00047 -0.00108 -0.00061 1.90950 A50 1.91155 -0.00017 0.00134 -0.00257 -0.00123 1.91032 D1 -3.13647 -0.00009 -0.00301 -0.00571 -0.00871 3.13800 D2 -1.06160 -0.00006 -0.00343 -0.00505 -0.00848 -1.07008 D3 1.07229 -0.00009 -0.00272 -0.00589 -0.00861 1.06368 D4 -3.13527 -0.00008 -0.00190 -0.01225 -0.01415 3.13376 D5 0.00907 -0.00012 -0.00331 -0.01147 -0.01478 -0.00571 D6 -3.13927 0.00000 -0.00119 0.00245 0.00125 -3.13803 D7 -0.01339 0.00008 0.00065 0.00254 0.00317 -0.01022 D8 -0.00029 0.00005 0.00014 0.00171 0.00185 0.00155 D9 3.12559 0.00012 0.00197 0.00180 0.00377 3.12936 D10 3.14114 0.00000 0.00069 -0.00111 -0.00044 3.14071 D11 -0.01402 0.00007 0.00183 0.00032 0.00214 -0.01188 D12 0.00239 -0.00004 -0.00077 -0.00032 -0.00108 0.00131 D13 3.13041 0.00003 0.00037 0.00111 0.00149 3.13190 D14 -0.00177 -0.00002 0.00045 -0.00181 -0.00136 -0.00314 D15 3.10847 0.00017 0.00398 0.00070 0.00468 3.11315 D16 -3.12723 -0.00010 -0.00145 -0.00184 -0.00331 -3.13054 D17 -0.01699 0.00010 0.00208 0.00066 0.00274 -0.01425 D18 0.00166 0.00000 -0.00038 0.00048 0.00010 0.00176 D19 -3.14032 0.00000 -0.00012 0.00022 0.00009 -3.14023 D20 -3.10849 -0.00021 -0.00392 -0.00208 -0.00600 -3.11448 D21 0.03271 -0.00021 -0.00366 -0.00234 -0.00601 0.02670 D22 0.00050 0.00001 -0.00027 0.00094 0.00067 0.00117 D23 -3.10938 -0.00019 -0.00332 -0.00216 -0.00548 -3.11485 D24 -3.14070 0.00001 -0.00053 0.00121 0.00068 -3.14002 D25 0.03261 -0.00019 -0.00357 -0.00190 -0.00547 0.02714 D26 0.74181 -0.00046 -0.01590 -0.09943 -0.11533 0.62648 D27 -2.39938 -0.00047 -0.01616 -0.09915 -0.11532 -2.51469 D28 -2.40019 -0.00046 -0.01564 -0.09970 -0.11534 -2.51553 D29 0.74181 -0.00046 -0.01590 -0.09943 -0.11533 0.62648 D30 -0.00252 0.00001 0.00085 -0.00103 -0.00018 -0.00270 D31 -3.13077 -0.00007 -0.00029 -0.00244 -0.00273 -3.13350 D32 3.10754 0.00020 0.00386 0.00206 0.00592 3.11346 D33 -0.02071 0.00012 0.00273 0.00065 0.00337 -0.01734 D34 -3.14070 0.00001 -0.00053 0.00121 0.00068 -3.14002 D35 0.03261 -0.00019 -0.00357 -0.00190 -0.00547 0.02714 D36 0.00050 0.00001 -0.00027 0.00094 0.00067 0.00117 D37 -3.10938 -0.00019 -0.00332 -0.00216 -0.00548 -3.11485 D38 -3.14032 0.00000 -0.00012 0.00022 0.00009 -3.14023 D39 0.03271 -0.00021 -0.00366 -0.00234 -0.00601 0.02670 D40 0.00166 0.00000 -0.00038 0.00048 0.00010 0.00176 D41 -3.10849 -0.00021 -0.00392 -0.00208 -0.00600 -3.11448 D42 -0.00252 0.00001 0.00085 -0.00103 -0.00018 -0.00270 D43 -3.13077 -0.00007 -0.00029 -0.00244 -0.00273 -3.13350 D44 3.10754 0.00020 0.00386 0.00206 0.00592 3.11346 D45 -0.02071 0.00012 0.00273 0.00065 0.00337 -0.01734 D46 0.00239 -0.00004 -0.00077 -0.00032 -0.00108 0.00131 D47 3.14114 0.00000 0.00069 -0.00111 -0.00044 3.14071 D48 3.13041 0.00003 0.00037 0.00111 0.00149 3.13190 D49 -0.01402 0.00007 0.00183 0.00032 0.00214 -0.01188 D50 -0.00029 0.00005 0.00014 0.00171 0.00185 0.00155 D51 3.12559 0.00012 0.00197 0.00180 0.00377 3.12936 D52 -3.13927 0.00000 -0.00119 0.00245 0.00125 -3.13803 D53 -0.01339 0.00008 0.00065 0.00254 0.00317 -0.01022 D54 0.00907 -0.00012 -0.00331 -0.01147 -0.01478 -0.00571 D55 -3.13527 -0.00008 -0.00190 -0.01225 -0.01415 3.13376 D56 -0.00177 -0.00002 0.00045 -0.00181 -0.00136 -0.00314 D57 3.10847 0.00017 0.00398 0.00070 0.00468 3.11315 D58 -3.12723 -0.00010 -0.00145 -0.00184 -0.00331 -3.13054 D59 -0.01699 0.00010 0.00208 0.00066 0.00274 -0.01425 D60 -3.13647 -0.00009 -0.00301 -0.00571 -0.00871 3.13800 D61 -1.06160 -0.00006 -0.00343 -0.00505 -0.00848 -1.07008 D62 1.07229 -0.00009 -0.00272 -0.00589 -0.00861 1.06368 Item Value Threshold Converged? Maximum Force 0.003793 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.293262 0.001800 NO RMS Displacement 0.080436 0.001200 NO Predicted change in Energy=-1.867016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153374 0.026383 0.214855 2 8 0 0.174521 -0.000767 1.625071 3 6 0 1.390818 -0.008816 2.232578 4 6 0 1.380109 -0.025954 3.627357 5 6 0 2.567871 -0.030910 4.330412 6 6 0 3.802345 -0.022782 3.672900 7 6 0 3.793329 -0.007326 2.282732 8 6 0 2.606672 0.001334 1.557738 9 1 0 2.646596 0.005686 0.477600 10 1 0 4.734156 -0.025980 1.744887 11 6 0 5.072838 -0.029862 4.430831 12 6 0 5.198161 -0.739882 5.619551 13 6 0 6.385693 -0.753767 6.343029 14 6 0 7.484354 -0.043762 5.871173 15 6 0 7.377866 0.673259 4.679384 16 6 0 6.190086 0.678326 3.976362 17 1 0 6.115937 1.261956 3.066203 18 1 0 8.239346 1.229441 4.333020 19 8 0 8.689955 0.012068 6.497207 20 6 0 8.825025 -0.695420 7.710100 21 1 0 9.846307 -0.529626 8.043266 22 1 0 8.130195 -0.320325 8.467007 23 1 0 8.660084 -1.766602 7.563149 24 1 0 6.440809 -1.325684 7.258553 25 1 0 4.357366 -1.318608 5.984134 26 1 0 2.542024 -0.017382 5.413768 27 1 0 0.424838 -0.022025 4.136174 28 1 0 -0.895432 0.024968 -0.070635 29 1 0 0.634109 0.929836 -0.171227 30 1 0 0.645398 -0.855720 -0.204717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410636 0.000000 3 C 2.367216 1.359599 0.000000 4 C 3.626677 2.337355 1.394926 0.000000 5 C 4.771884 3.612188 2.405587 1.380250 0.000000 6 C 5.027472 4.165957 2.808947 2.422666 1.398682 7 C 4.186468 3.678088 2.403034 2.762606 2.386482 8 C 2.796896 2.433084 1.390616 2.405936 2.773133 9 H 2.507113 2.725415 2.158039 3.394990 3.853789 10 H 4.829834 4.561279 3.378764 3.846209 3.373092 11 C 6.479100 5.645056 4.288360 3.779131 2.506979 12 C 7.432885 6.460583 5.148000 4.365324 3.013793 13 C 8.775246 7.836122 6.511493 5.741120 4.375948 14 C 9.259703 8.453691 7.097307 6.503601 5.152273 15 C 8.517262 7.853109 6.503601 6.129335 4.873776 16 C 7.142538 6.494364 5.152273 4.873776 3.707938 17 H 6.723763 6.242737 4.963521 4.939805 3.982273 18 H 9.153663 8.595801 7.269626 7.008787 5.809829 19 O 10.599120 9.810733 8.453691 7.853109 6.494364 20 C 11.484651 10.599120 9.259703 8.517262 7.142538 21 H 12.471812 11.619654 10.272810 9.561926 8.185941 22 H 11.482503 10.497950 9.186095 8.310988 6.937912 23 H 11.383160 10.506366 9.184064 8.456852 7.111841 24 H 9.538008 8.529824 7.245480 6.362827 5.024948 25 H 7.264098 6.183391 4.958844 4.011161 2.755949 26 H 5.721560 4.467614 3.383093 2.131052 1.083749 27 H 3.931002 2.523638 2.134707 1.082337 2.151836 28 H 1.086969 2.005213 3.245439 4.342330 5.600608 29 H 1.093797 2.074591 2.689229 3.987391 4.992716 30 H 1.093724 2.073836 2.685759 3.989123 4.994357 6 7 8 9 10 6 C 0.000000 7 C 1.390284 0.000000 8 C 2.429842 1.390628 0.000000 9 H 3.398016 2.138613 1.080884 0.000000 10 H 2.141382 1.083873 2.135875 2.442320 0.000000 11 C 1.479413 2.500397 3.786505 4.638529 2.707215 12 C 2.500397 3.693854 4.874787 5.788438 3.967112 13 C 3.786505 4.874787 6.144119 6.997205 4.939652 14 C 4.288360 5.148000 6.511493 7.245480 4.958844 15 C 3.779131 4.365324 5.741120 6.362827 4.011161 16 C 2.506979 3.013793 4.375948 5.024948 2.755949 17 H 2.715022 2.760329 4.022385 4.507262 2.305206 18 H 4.657337 5.049786 6.398238 6.902223 4.534409 19 O 5.645056 6.460583 7.836122 8.529824 6.183391 20 C 6.479100 7.432885 8.775246 9.538008 7.264098 21 H 7.475725 8.372282 9.734285 10.457614 8.127565 22 H 6.465468 7.559870 8.851597 9.695708 7.537016 23 H 6.463171 7.393455 8.708293 9.460869 7.231518 24 H 4.638529 5.788438 6.997205 7.883522 5.916283 25 H 2.707215 3.967112 4.939652 5.916283 4.447929 26 H 2.149199 3.371832 3.856618 4.937329 4.273898 27 H 3.409131 3.844762 3.377763 4.280437 4.928336 28 H 6.007117 5.246318 3.862239 3.584257 5.915318 29 H 5.071737 4.108631 2.782524 2.307625 4.625523 30 H 5.069124 4.100809 2.772613 2.283061 4.605146 11 12 13 14 15 11 C 0.000000 12 C 1.390284 0.000000 13 C 2.429842 1.390628 0.000000 14 C 2.808947 2.403034 1.390616 0.000000 15 C 2.422666 2.762606 2.405936 1.394926 0.000000 16 C 1.398682 2.386482 2.773133 2.405587 1.380250 17 H 2.149199 3.371832 3.856618 3.383093 2.131052 18 H 3.409131 3.844762 3.377763 2.134707 1.082337 19 O 4.165957 3.678088 2.433084 1.359599 2.337355 20 C 5.027472 4.186468 2.796896 2.367216 3.626677 21 H 6.007117 5.246318 3.862239 3.245439 4.342330 22 H 5.071737 4.108631 2.782524 2.689229 3.987391 23 H 5.069124 4.100809 2.772613 2.685759 3.989123 24 H 3.398016 2.138613 1.080884 2.158039 3.394990 25 H 2.141382 1.083873 2.135875 3.378764 3.846209 26 H 2.715022 2.760329 4.022385 4.963521 4.939805 27 H 4.657337 5.049786 6.398238 7.269626 7.008787 28 H 7.475725 8.372282 9.734285 10.272810 9.561926 29 H 6.465468 7.559870 8.851597 9.186095 8.310988 30 H 6.463171 7.393455 8.708293 9.184064 8.456852 16 17 18 19 20 16 C 0.000000 17 H 1.083749 0.000000 18 H 2.151836 2.472801 0.000000 19 O 3.612188 4.467614 2.523638 0.000000 20 C 4.771884 5.721560 3.931002 1.410636 0.000000 21 H 5.600608 6.472756 4.409373 2.005213 1.086969 22 H 4.992716 5.977418 4.416281 2.074591 1.093797 23 H 4.994357 5.988938 4.425724 2.073836 1.093724 24 H 3.853789 4.937329 4.280437 2.725415 2.507113 25 H 3.373092 4.273898 4.928336 4.561279 4.829834 26 H 3.982273 4.463253 5.931447 6.242737 6.723763 27 H 5.809829 5.931447 7.916530 8.595801 9.153663 28 H 8.185941 7.780051 10.212105 11.619654 12.471812 29 H 6.937912 6.375084 8.844073 10.497950 11.482503 30 H 7.111841 6.716418 9.088838 10.506366 11.383160 21 22 23 24 25 21 H 0.000000 22 H 1.780000 0.000000 23 H 1.779817 1.785905 0.000000 24 H 3.584257 2.307625 2.283061 0.000000 25 H 5.915318 4.625523 4.605146 2.442320 0.000000 26 H 7.780051 6.375084 6.716418 4.507262 2.305206 27 H 10.212105 8.844073 9.088838 6.902223 4.534409 28 H 13.473230 12.428697 12.360917 10.457614 8.127565 29 H 12.428697 11.505359 11.467677 9.695708 7.537016 30 H 12.360917 11.467677 11.198421 9.460869 7.231518 26 27 28 29 30 26 H 0.000000 27 H 2.472801 0.000000 28 H 6.472756 4.409373 0.000000 29 H 5.977418 4.416281 1.780000 0.000000 30 H 5.988938 4.425724 1.779817 1.785905 0.000000 Stoichiometry C14H14O2 Framework group C2[X(C14H14O2)] Deg. of freedom 43 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536995 5.717162 0.274012 2 8 0 0.536995 4.875885 -0.084727 3 6 0 0.319179 3.534270 -0.051044 4 6 0 1.396141 2.728182 -0.420089 5 6 0 1.266398 1.354044 -0.420148 6 6 0 0.066853 0.736679 -0.051009 7 6 0 -0.994955 1.556022 0.315231 8 6 0 -0.883765 2.942195 0.317987 9 1 0 -1.732762 3.540482 0.617261 10 1 0 -1.929380 1.106124 0.630227 11 6 0 -0.066853 -0.736679 -0.051009 12 6 0 0.994955 -1.556022 0.315231 13 6 0 0.883765 -2.942195 0.317987 14 6 0 -0.319179 -3.534270 -0.051044 15 6 0 -1.396141 -2.728182 -0.420089 16 6 0 -1.266398 -1.354044 -0.420148 17 1 0 -2.104287 -0.743056 -0.735026 18 1 0 -2.321169 -3.206250 -0.715432 19 8 0 -0.536995 -4.875885 -0.084727 20 6 0 0.536995 -5.717162 0.274012 21 1 0 0.164443 -6.734608 0.187336 22 1 0 1.387774 -5.582777 -0.400160 23 1 0 0.855832 -5.533418 1.303970 24 1 0 1.732762 -3.540482 0.617261 25 1 0 1.929380 -1.106124 0.630227 26 1 0 2.104287 0.743056 -0.735026 27 1 0 2.321169 3.206250 -0.715432 28 1 0 -0.164443 6.734608 0.187336 29 1 0 -1.387774 5.582777 -0.400160 30 1 0 -0.855832 5.533418 1.303970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4377783 0.1917497 0.1806824 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 274 symmetry adapted cartesian basis functions of B symmetry. There are 258 symmetry adapted basis functions of A symmetry. There are 258 symmetry adapted basis functions of B symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 989.1486613160 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.50D-06 NBF= 258 258 NBsUse= 512 1.00D-06 EigRej= 9.65D-07 NBFU= 256 256 Initial guess from the checkpoint file: "/scratch/webmo-13362/124460/Gau-15721.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000150 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -692.263229356 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0038 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 -0.000385545 -0.000147940 -0.000274737 2 8 0.000697237 -0.000034164 0.000643183 3 6 0.000027027 0.000154170 -0.000237478 4 6 -0.000015729 0.000039382 -0.000189627 5 6 -0.000678804 0.000076785 -0.000100134 6 6 0.000390013 0.000072905 -0.000248525 7 6 -0.000033427 -0.000129741 -0.000119251 8 6 -0.000331342 0.000000284 -0.000054918 9 1 0.000140852 0.000024662 0.000139902 10 1 -0.000304984 -0.000138193 -0.000195443 11 6 -0.000370595 -0.000188868 0.000214892 12 6 0.000081225 -0.000155704 0.000036461 13 6 0.000319345 0.000071360 0.000075698 14 6 -0.000051348 -0.000008927 0.000279604 15 6 0.000019638 -0.000062729 0.000182856 16 6 0.000630199 0.000213478 0.000184320 17 1 0.000248839 0.000095556 0.000245949 18 1 0.000158180 0.000024115 0.000007757 19 8 -0.000707965 0.000098234 -0.000624601 20 6 0.000434648 -0.000145297 0.000189688 21 1 -0.000024611 -0.000048177 0.000094799 22 1 -0.000030807 0.000045194 -0.000172528 23 1 0.000098236 0.000077864 0.000046570 24 1 -0.000153395 0.000050242 -0.000118178 25 1 0.000348289 -0.000120418 0.000120437 26 1 -0.000286547 0.000129630 -0.000180637 27 1 -0.000158143 -0.000024336 -0.000007821 28 1 0.000029598 0.000018396 -0.000103437 29 1 0.000030713 -0.000044630 0.000172692 30 1 -0.000120797 0.000056866 -0.000007493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707965 RMS 0.000236484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001248352 RMS 0.000298971 Search for a local minimum. Step number 5 out of a maximum of 153 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= -7.80D-05 DEPred=-1.87D-04 R= 4.18D-01 Trust test= 4.18D-01 RLast= 2.35D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00352 0.00368 0.00369 0.00369 0.00598 Eigenvalues --- 0.01270 0.01271 0.01513 0.01516 0.01758 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01766 Eigenvalues --- 0.01766 0.01767 0.01871 0.09660 0.09711 Eigenvalues --- 0.10261 0.10263 0.14378 0.15988 0.15995 Eigenvalues --- 0.15995 0.15996 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16096 0.16250 Eigenvalues --- 0.16398 0.21748 0.22000 0.22153 0.22960 Eigenvalues --- 0.23210 0.24000 0.24974 0.25000 0.25000 Eigenvalues --- 0.25000 0.25729 0.28936 0.30056 0.32043 Eigenvalues --- 0.32377 0.32377 0.34161 0.34612 0.34810 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34831 Eigenvalues --- 0.34895 0.36975 0.38092 0.38186 0.38707 Eigenvalues --- 0.39313 0.40812 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41794 0.45482 0.49800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.73353886D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65990 0.34010 Iteration 1 RMS(Cart)= 0.03701063 RMS(Int)= 0.00039440 Iteration 2 RMS(Cart)= 0.00056642 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000070 ClnCor: largest displacement from symmetrization is 2.14D-10 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66572 0.00022 -0.00029 0.00130 0.00101 2.66672 R2 2.05407 0.00000 -0.00011 0.00015 0.00004 2.05412 R3 2.06698 -0.00008 -0.00013 0.00002 -0.00011 2.06686 R4 2.06684 -0.00010 -0.00017 0.00005 -0.00011 2.06673 R5 2.56927 -0.00042 -0.00149 0.00232 0.00083 2.57010 R6 2.63603 -0.00049 -0.00037 -0.00034 -0.00071 2.63532 R7 2.62788 -0.00021 -0.00051 0.00051 0.00000 2.62788 R8 2.60829 -0.00019 0.00073 -0.00125 -0.00053 2.60777 R9 2.04532 0.00014 -0.00011 0.00042 0.00030 2.04562 R10 2.64313 0.00082 -0.00044 0.00177 0.00133 2.64446 R11 2.04799 -0.00017 -0.00012 -0.00008 -0.00021 2.04778 R12 2.62726 0.00054 0.00073 -0.00032 0.00041 2.62766 R13 2.79569 0.00125 0.00123 0.00081 0.00204 2.79773 R14 2.62791 0.00022 -0.00020 0.00064 0.00044 2.62834 R15 2.04822 -0.00016 -0.00023 0.00010 -0.00013 2.04809 R16 2.04257 -0.00013 0.00014 -0.00044 -0.00030 2.04227 R17 2.62726 0.00054 0.00073 -0.00032 0.00041 2.62766 R18 2.64313 0.00082 -0.00044 0.00177 0.00133 2.64446 R19 2.62791 0.00022 -0.00020 0.00064 0.00044 2.62834 R20 2.04822 -0.00016 -0.00023 0.00010 -0.00013 2.04809 R21 2.62788 -0.00021 -0.00051 0.00051 0.00000 2.62788 R22 2.04257 -0.00013 0.00014 -0.00044 -0.00030 2.04227 R23 2.63603 -0.00049 -0.00037 -0.00034 -0.00071 2.63532 R24 2.56927 -0.00042 -0.00149 0.00232 0.00083 2.57010 R25 2.60829 -0.00019 0.00073 -0.00125 -0.00053 2.60777 R26 2.04532 0.00014 -0.00011 0.00042 0.00030 2.04562 R27 2.04799 -0.00017 -0.00012 -0.00008 -0.00021 2.04778 R28 2.66572 0.00022 -0.00029 0.00130 0.00101 2.66672 R29 2.05407 0.00000 -0.00011 0.00015 0.00004 2.05412 R30 2.06698 -0.00008 -0.00013 0.00002 -0.00011 2.06686 R31 2.06684 -0.00010 -0.00017 0.00005 -0.00011 2.06673 A1 1.85148 0.00020 -0.00024 0.00114 0.00090 1.85238 A2 1.94140 -0.00028 -0.00057 -0.00031 -0.00088 1.94052 A3 1.94039 0.00009 -0.00013 0.00034 0.00020 1.94059 A4 1.90969 0.00002 0.00031 -0.00029 0.00002 1.90971 A5 1.90950 -0.00008 0.00021 -0.00036 -0.00015 1.90934 A6 1.91032 0.00005 0.00042 -0.00048 -0.00006 1.91025 A7 2.04904 0.00086 -0.00187 0.00474 0.00287 2.05191 A8 2.02638 -0.00080 0.00044 -0.00234 -0.00190 2.02448 A9 2.17158 0.00074 -0.00103 0.00310 0.00207 2.17366 A10 2.08522 0.00006 0.00059 -0.00076 -0.00017 2.08505 A11 2.09758 0.00014 -0.00023 0.00040 0.00017 2.09775 A12 2.06780 -0.00015 0.00068 -0.00120 -0.00052 2.06728 A13 2.11773 0.00002 -0.00046 0.00082 0.00036 2.11809 A14 2.11770 0.00029 -0.00014 0.00086 0.00072 2.11841 A15 2.08130 -0.00044 -0.00039 -0.00075 -0.00114 2.08016 A16 2.08392 0.00015 0.00048 -0.00006 0.00042 2.08434 A17 2.05375 -0.00074 -0.00003 -0.00121 -0.00124 2.05251 A18 2.11425 0.00025 0.00010 0.00021 0.00030 2.11455 A19 2.11519 0.00049 -0.00007 0.00100 0.00093 2.11612 A20 2.12575 0.00018 0.00009 0.00018 0.00028 2.12603 A21 2.08330 0.00023 0.00011 0.00071 0.00082 2.08413 A22 2.07386 -0.00042 -0.00026 -0.00086 -0.00111 2.07274 A23 2.08638 0.00007 -0.00029 0.00053 0.00024 2.08661 A24 2.11445 0.00012 -0.00043 0.00107 0.00064 2.11510 A25 2.08230 -0.00018 0.00071 -0.00159 -0.00088 2.08142 A26 2.11519 0.00049 -0.00007 0.00100 0.00093 2.11612 A27 2.11425 0.00025 0.00010 0.00021 0.00030 2.11455 A28 2.05375 -0.00074 -0.00003 -0.00121 -0.00124 2.05251 A29 2.12575 0.00018 0.00009 0.00018 0.00028 2.12603 A30 2.08330 0.00023 0.00011 0.00071 0.00082 2.08413 A31 2.07386 -0.00042 -0.00026 -0.00086 -0.00111 2.07274 A32 2.08638 0.00007 -0.00029 0.00053 0.00024 2.08661 A33 2.08230 -0.00018 0.00071 -0.00159 -0.00088 2.08142 A34 2.11445 0.00012 -0.00043 0.00107 0.00064 2.11510 A35 2.08522 0.00006 0.00059 -0.00076 -0.00017 2.08505 A36 2.17158 0.00074 -0.00103 0.00310 0.00207 2.17366 A37 2.02638 -0.00080 0.00044 -0.00234 -0.00190 2.02448 A38 2.09758 0.00014 -0.00023 0.00040 0.00017 2.09775 A39 2.06780 -0.00015 0.00068 -0.00120 -0.00052 2.06728 A40 2.11773 0.00002 -0.00046 0.00082 0.00036 2.11809 A41 2.11770 0.00029 -0.00014 0.00086 0.00072 2.11841 A42 2.08392 0.00015 0.00048 -0.00006 0.00042 2.08434 A43 2.08130 -0.00044 -0.00039 -0.00075 -0.00114 2.08016 A44 2.04904 0.00086 -0.00187 0.00474 0.00287 2.05191 A45 1.85148 0.00020 -0.00024 0.00114 0.00090 1.85238 A46 1.94140 -0.00028 -0.00057 -0.00031 -0.00088 1.94052 A47 1.94039 0.00009 -0.00013 0.00034 0.00020 1.94059 A48 1.90969 0.00002 0.00031 -0.00029 0.00002 1.90971 A49 1.90950 -0.00008 0.00021 -0.00036 -0.00015 1.90934 A50 1.91032 0.00005 0.00042 -0.00048 -0.00006 1.91025 D1 3.13800 0.00012 0.00296 0.00840 0.01136 -3.13382 D2 -1.07008 0.00011 0.00288 0.00857 0.01145 -1.05863 D3 1.06368 0.00004 0.00293 0.00796 0.01089 1.07457 D4 3.13376 0.00006 0.00481 0.00002 0.00484 3.13860 D5 -0.00571 0.00004 0.00503 -0.00132 0.00371 -0.00200 D6 -3.13803 -0.00004 -0.00042 -0.00053 -0.00096 -3.13898 D7 -0.01022 -0.00002 -0.00108 0.00116 0.00008 -0.01014 D8 0.00155 -0.00001 -0.00063 0.00075 0.00012 0.00167 D9 3.12936 0.00000 -0.00128 0.00244 0.00116 3.13052 D10 3.14071 0.00003 0.00015 0.00079 0.00094 -3.14154 D11 -0.01188 0.00002 -0.00073 0.00199 0.00126 -0.01062 D12 0.00131 0.00000 0.00037 -0.00059 -0.00022 0.00108 D13 3.13190 -0.00001 -0.00051 0.00060 0.00010 3.13199 D14 -0.00314 0.00001 0.00046 -0.00032 0.00015 -0.00299 D15 3.11315 -0.00005 -0.00159 0.00152 -0.00007 3.11308 D16 -3.13054 0.00000 0.00113 -0.00205 -0.00092 -3.13146 D17 -0.01425 -0.00006 -0.00093 -0.00021 -0.00114 -0.01539 D18 0.00176 -0.00001 -0.00004 -0.00026 -0.00029 0.00147 D19 -3.14023 0.00000 -0.00003 0.00001 -0.00002 -3.14025 D20 -3.11448 0.00006 0.00204 -0.00209 -0.00005 -3.11454 D21 0.02670 0.00007 0.00204 -0.00182 0.00022 0.02693 D22 0.00117 0.00000 -0.00023 0.00041 0.00018 0.00135 D23 -3.11485 0.00007 0.00186 -0.00127 0.00060 -3.11426 D24 -3.14002 -0.00001 -0.00023 0.00014 -0.00009 -3.14011 D25 0.02714 0.00007 0.00186 -0.00154 0.00032 0.02746 D26 0.62648 0.00038 0.03922 0.01583 0.05505 0.68153 D27 -2.51469 0.00037 0.03922 0.01555 0.05477 -2.45993 D28 -2.51553 0.00039 0.03923 0.01611 0.05534 -2.46019 D29 0.62648 0.00038 0.03922 0.01583 0.05505 0.68153 D30 -0.00270 0.00000 0.00006 0.00001 0.00007 -0.00263 D31 -3.13350 0.00001 0.00093 -0.00118 -0.00025 -3.13375 D32 3.11346 -0.00006 -0.00201 0.00170 -0.00031 3.11314 D33 -0.01734 -0.00005 -0.00115 0.00051 -0.00064 -0.01798 D34 -3.14002 -0.00001 -0.00023 0.00014 -0.00009 -3.14011 D35 0.02714 0.00007 0.00186 -0.00154 0.00032 0.02746 D36 0.00117 0.00000 -0.00023 0.00041 0.00018 0.00135 D37 -3.11485 0.00007 0.00186 -0.00127 0.00060 -3.11426 D38 -3.14023 0.00000 -0.00003 0.00001 -0.00002 -3.14025 D39 0.02670 0.00007 0.00204 -0.00182 0.00022 0.02693 D40 0.00176 -0.00001 -0.00004 -0.00026 -0.00029 0.00147 D41 -3.11448 0.00006 0.00204 -0.00209 -0.00005 -3.11454 D42 -0.00270 0.00000 0.00006 0.00001 0.00007 -0.00263 D43 -3.13350 0.00001 0.00093 -0.00118 -0.00025 -3.13375 D44 3.11346 -0.00006 -0.00201 0.00170 -0.00031 3.11314 D45 -0.01734 -0.00005 -0.00115 0.00051 -0.00064 -0.01798 D46 0.00131 0.00000 0.00037 -0.00059 -0.00022 0.00108 D47 3.14071 0.00003 0.00015 0.00079 0.00094 -3.14154 D48 3.13190 -0.00001 -0.00051 0.00060 0.00010 3.13199 D49 -0.01188 0.00002 -0.00073 0.00199 0.00126 -0.01062 D50 0.00155 -0.00001 -0.00063 0.00075 0.00012 0.00167 D51 3.12936 0.00000 -0.00128 0.00244 0.00116 3.13052 D52 -3.13803 -0.00004 -0.00042 -0.00053 -0.00096 -3.13898 D53 -0.01022 -0.00002 -0.00108 0.00116 0.00008 -0.01014 D54 -0.00571 0.00004 0.00503 -0.00132 0.00371 -0.00200 D55 3.13376 0.00006 0.00481 0.00002 0.00484 3.13860 D56 -0.00314 0.00001 0.00046 -0.00032 0.00015 -0.00299 D57 3.11315 -0.00005 -0.00159 0.00152 -0.00007 3.11308 D58 -3.13054 0.00000 0.00113 -0.00205 -0.00092 -3.13146 D59 -0.01425 -0.00006 -0.00093 -0.00021 -0.00114 -0.01539 D60 3.13800 0.00012 0.00296 0.00840 0.01136 -3.13382 D61 -1.07008 0.00011 0.00288 0.00857 0.01145 -1.05863 D62 1.06368 0.00004 0.00293 0.00796 0.01089 1.07457 Item Value Threshold Converged? Maximum Force 0.001248 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.132256 0.001800 NO RMS Displacement 0.037022 0.001200 NO Predicted change in Energy=-5.805072D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149169 0.003194 0.210347 2 8 0 0.174659 0.014482 1.621242 3 6 0 1.391374 0.003651 2.228854 4 6 0 1.378357 0.019058 3.623259 5 6 0 2.564515 0.012844 4.328461 6 6 0 3.801149 -0.012410 3.673953 7 6 0 3.793925 -0.029287 2.283574 8 6 0 2.608348 -0.020018 1.556378 9 1 0 2.650796 -0.041256 0.476696 10 1 0 4.734459 -0.074777 1.746957 11 6 0 5.070759 -0.020673 4.435452 12 6 0 5.204135 -0.757153 5.607330 13 6 0 6.390650 -0.772026 6.332900 14 6 0 7.480398 -0.035919 5.880787 15 6 0 7.366333 0.707582 4.706493 16 6 0 6.180267 0.713248 4.001132 17 1 0 6.101142 1.317767 3.105270 18 1 0 8.221465 1.282767 4.375261 19 8 0 8.685566 0.022203 6.508398 20 6 0 8.836395 -0.715016 7.702199 21 1 0 9.851621 -0.531310 8.044426 22 1 0 8.128927 -0.379604 8.465906 23 1 0 8.700856 -1.785744 7.525359 24 1 0 6.451036 -1.364895 7.234469 25 1 0 4.371592 -1.356575 5.956899 26 1 0 2.535855 0.052002 5.411013 27 1 0 0.422070 0.047961 4.129698 28 1 0 -0.900073 0.022628 -0.072962 29 1 0 0.653259 0.882322 -0.201100 30 1 0 0.615747 -0.902989 -0.186189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411170 0.000000 3 C 2.370114 1.360038 0.000000 4 C 3.627551 2.336019 1.394551 0.000000 5 C 4.774186 3.611156 2.405139 1.379970 0.000000 6 C 5.033266 4.167226 2.809908 2.423526 1.399386 7 C 4.193277 3.679631 2.403400 2.762618 2.386375 8 C 2.803551 2.434798 1.390615 2.405494 2.772624 9 H 2.516158 2.728432 2.158290 3.394642 3.853111 10 H 4.836542 4.562406 3.378550 3.846133 3.373499 11 C 6.486457 5.647372 4.290401 3.780882 2.508751 12 C 7.433588 6.463741 5.150735 4.378997 3.032490 13 C 8.777397 7.839443 6.514417 5.752482 4.390115 14 C 9.268351 8.456955 7.100309 6.506485 5.155385 15 C 8.532230 7.856165 6.506485 6.123995 4.866521 16 C 7.158797 6.497652 5.155385 4.866521 3.697482 17 H 6.747938 6.246926 4.967587 4.925409 3.963174 18 H 9.173100 8.599084 7.272781 6.999327 5.797928 19 O 10.608293 9.814270 8.456955 7.856165 6.497652 20 C 11.493979 10.608293 9.268351 8.532230 7.158797 21 H 12.481829 11.627501 10.280216 9.573182 8.197952 22 H 11.488139 10.501196 9.189251 8.317473 6.945154 23 H 11.394782 10.525942 9.202361 8.491330 7.149109 24 H 9.535381 8.532521 7.247709 6.378733 5.044611 25 H 7.259524 6.188050 4.962886 4.037040 2.791531 26 H 5.722375 4.465312 3.382057 2.130011 1.083639 27 H 3.929095 2.520850 2.134179 1.082498 2.151932 28 H 1.086992 2.006350 3.247991 4.342040 5.601427 29 H 1.093738 2.074400 2.687295 3.987069 4.992576 30 H 1.093664 2.074395 2.693701 3.992949 5.001850 6 7 8 9 10 6 C 0.000000 7 C 1.390500 0.000000 8 C 2.430423 1.390860 0.000000 9 H 3.398028 2.138153 1.080725 0.000000 10 H 2.142025 1.083805 2.135338 2.440562 0.000000 11 C 1.480493 2.502191 3.788474 4.639870 2.709986 12 C 2.502191 3.683183 4.867411 5.775418 3.948254 13 C 3.788474 4.867411 6.138932 6.986821 4.925444 14 C 4.290401 5.150735 6.514417 7.247709 4.962886 15 C 3.780882 4.378997 5.752482 6.378733 4.037040 16 C 2.508751 3.032490 4.390115 5.044611 2.791531 17 H 2.717120 2.795172 4.048252 4.545463 2.377396 18 H 4.659239 5.069492 6.414860 6.927063 4.572757 19 O 5.647372 6.463741 7.839443 8.532521 6.188050 20 C 6.486457 7.433588 8.777397 9.535381 7.259524 21 H 7.481878 8.374672 9.737617 10.457656 8.127230 22 H 6.467404 7.558849 8.851422 9.692878 7.533897 23 H 6.479597 7.391849 8.710062 9.451462 7.214544 24 H 4.639870 5.775418 6.986821 7.865198 5.892693 25 H 2.709986 3.948254 4.925444 5.892693 4.415686 26 H 2.149999 3.371975 3.855989 4.936536 4.274954 27 H 3.410208 3.844938 3.377337 4.280140 4.928410 28 H 6.011829 5.252578 3.868538 3.593727 5.921955 29 H 5.072060 4.107118 2.779446 2.302728 4.622463 30 H 5.083366 4.118725 2.790455 2.307254 4.624585 11 12 13 14 15 11 C 0.000000 12 C 1.390500 0.000000 13 C 2.430423 1.390860 0.000000 14 C 2.809908 2.403400 1.390615 0.000000 15 C 2.423526 2.762618 2.405494 1.394551 0.000000 16 C 1.399386 2.386375 2.772624 2.405139 1.379970 17 H 2.149999 3.371975 3.855989 3.382057 2.130011 18 H 3.410208 3.844938 3.377337 2.134179 1.082498 19 O 4.167226 3.679631 2.434798 1.360038 2.336019 20 C 5.033266 4.193277 2.803551 2.370114 3.627551 21 H 6.011829 5.252578 3.868538 3.247991 4.342040 22 H 5.072060 4.107118 2.779446 2.687295 3.987069 23 H 5.083366 4.118725 2.790455 2.693701 3.992949 24 H 3.398028 2.138153 1.080725 2.158290 3.394642 25 H 2.142025 1.083805 2.135338 3.378550 3.846133 26 H 2.717120 2.795172 4.048252 4.967587 4.925409 27 H 4.659239 5.069492 6.414860 7.272781 6.999327 28 H 7.481878 8.374672 9.737617 10.280216 9.573182 29 H 6.467404 7.558849 8.851422 9.189251 8.317473 30 H 6.479597 7.391849 8.710062 9.202361 8.491330 16 17 18 19 20 16 C 0.000000 17 H 1.083639 0.000000 18 H 2.151932 2.471815 0.000000 19 O 3.611156 4.465312 2.520850 0.000000 20 C 4.774186 5.722375 3.929095 1.411170 0.000000 21 H 5.601427 6.471510 4.405798 2.006350 1.086992 22 H 4.992576 5.977408 4.416494 2.074400 1.093738 23 H 5.001850 5.993954 4.423652 2.074395 1.093664 24 H 3.853111 4.936536 4.280140 2.728432 2.516158 25 H 3.373499 4.274954 4.928410 4.562406 4.836542 26 H 3.963174 4.430562 5.908783 6.246926 6.747938 27 H 5.797928 5.908783 7.900354 8.599084 9.173100 28 H 8.197952 7.797150 10.226294 11.627501 12.481829 29 H 6.945154 6.387576 8.853314 10.501196 11.488139 30 H 7.149109 6.771633 9.134073 10.525942 11.394782 21 22 23 24 25 21 H 0.000000 22 H 1.779981 0.000000 23 H 1.779690 1.785767 0.000000 24 H 3.593727 2.302728 2.307254 0.000000 25 H 5.921955 4.622463 4.624585 2.440562 0.000000 26 H 7.797150 6.387576 6.771633 4.545463 2.377396 27 H 10.226294 8.853314 9.134073 6.927063 4.572757 28 H 13.483240 12.433701 12.376693 10.457656 8.127230 29 H 12.433701 11.514994 11.470857 9.692878 7.533897 30 H 12.376693 11.470857 11.207864 9.451462 7.214544 26 27 28 29 30 26 H 0.000000 27 H 2.471815 0.000000 28 H 6.471510 4.405798 0.000000 29 H 5.977408 4.416494 1.779981 0.000000 30 H 5.993954 4.423652 1.779690 1.785767 0.000000 Stoichiometry C14H14O2 Framework group C2[X(C14H14O2)] Deg. of freedom 43 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529900 5.722508 0.301744 2 8 0 0.529900 4.878440 -0.092941 3 6 0 0.312609 3.536365 -0.056582 4 6 0 1.380187 2.733297 -0.456751 5 6 0 1.253181 1.359184 -0.456462 6 6 0 0.065164 0.737373 -0.056153 7 6 0 -0.987481 1.554458 0.341089 8 6 0 -0.878568 2.941044 0.344044 9 1 0 -1.720467 3.536287 0.667860 10 1 0 -1.912395 1.103320 0.681148 11 6 0 -0.065164 -0.737373 -0.056153 12 6 0 0.987481 -1.554458 0.341089 13 6 0 0.878568 -2.941044 0.344044 14 6 0 -0.312609 -3.536365 -0.056582 15 6 0 -1.380187 -2.733297 -0.456751 16 6 0 -1.253181 -1.359184 -0.456462 17 1 0 -2.083853 -0.751682 -0.795870 18 1 0 -2.296154 -3.214277 -0.775284 19 8 0 -0.529900 -4.878440 -0.092941 20 6 0 0.529900 -5.722508 0.301744 21 1 0 0.161870 -6.739676 0.194628 22 1 0 1.405539 -5.583299 -0.338678 23 1 0 0.809241 -5.545195 1.344159 24 1 0 1.720467 -3.536287 0.667860 25 1 0 1.912395 -1.103320 0.681148 26 1 0 2.083853 0.751682 -0.795870 27 1 0 2.296154 3.214277 -0.775284 28 1 0 -0.161870 6.739676 0.194628 29 1 0 -1.405539 5.583299 -0.338678 30 1 0 -0.809241 5.545195 1.344159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4382668 0.1912142 0.1806699 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 274 symmetry adapted cartesian basis functions of B symmetry. There are 258 symmetry adapted basis functions of A symmetry. There are 258 symmetry adapted basis functions of B symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 988.6436573622 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.03D-06 NBF= 258 258 NBsUse= 513 1.00D-06 EigRej= 7.90D-07 NBFU= 256 257 Initial guess from the checkpoint file: "/scratch/webmo-13362/124460/Gau-15721.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000244 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -692.263288699 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0038 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 0.000110744 0.000044819 0.000116657 2 8 0.000690940 -0.000005346 0.000410676 3 6 -0.000310976 -0.000018579 -0.000583361 4 6 -0.000207821 -0.000003616 -0.000175909 5 6 0.000051847 -0.000041646 0.000150212 6 6 0.000009170 0.000034856 -0.000188410 7 6 0.000138563 0.000070907 0.000156484 8 6 -0.000484552 -0.000003853 -0.000079618 9 1 -0.000032988 -0.000026587 -0.000045248 10 1 0.000015745 0.000001177 -0.000055136 11 6 -0.000002748 -0.000073205 0.000177287 12 6 -0.000166596 0.000096497 -0.000107931 13 6 0.000468233 0.000101310 0.000107884 14 6 0.000351839 -0.000225452 0.000512584 15 6 0.000213794 -0.000032055 0.000165563 16 6 -0.000049811 0.000029488 -0.000153738 17 1 -0.000048734 -0.000003246 -0.000060230 18 1 0.000021671 0.000029936 -0.000005678 19 8 -0.000690357 0.000001867 -0.000411685 20 6 -0.000128845 0.000063275 -0.000085306 21 1 -0.000031789 -0.000003689 -0.000045096 22 1 0.000017014 0.000010993 -0.000029743 23 1 -0.000063702 0.000038047 -0.000065820 24 1 0.000043283 -0.000034891 0.000027417 25 1 -0.000010490 -0.000032560 0.000046034 26 1 0.000052514 -0.000019330 0.000053682 27 1 -0.000029097 0.000014410 0.000018540 28 1 0.000035236 -0.000016893 0.000039127 29 1 -0.000016869 -0.000011861 0.000029491 30 1 0.000054781 0.000015226 0.000081271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690940 RMS 0.000186658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089459 RMS 0.000167010 Search for a local minimum. Step number 6 out of a maximum of 153 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= -5.93D-05 DEPred=-5.81D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.4270D+00 3.4255D-01 Trust test= 1.02D+00 RLast= 1.14D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00351 0.00367 0.00369 0.00369 0.00714 Eigenvalues --- 0.01270 0.01270 0.01513 0.01513 0.01761 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01766 Eigenvalues --- 0.01766 0.01769 0.01887 0.09657 0.09664 Eigenvalues --- 0.10257 0.10260 0.13946 0.15900 0.15994 Eigenvalues --- 0.15995 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16100 0.16219 Eigenvalues --- 0.16417 0.21585 0.22000 0.22278 0.22960 Eigenvalues --- 0.23201 0.24000 0.24882 0.25000 0.25000 Eigenvalues --- 0.25000 0.25659 0.28927 0.31059 0.32365 Eigenvalues --- 0.32377 0.32377 0.34590 0.34758 0.34810 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34913 Eigenvalues --- 0.35216 0.37629 0.38040 0.38184 0.38709 Eigenvalues --- 0.38949 0.40630 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.42007 0.48547 0.56154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.17502115D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.71944 0.19794 0.08262 Iteration 1 RMS(Cart)= 0.00759277 RMS(Int)= 0.00003886 Iteration 2 RMS(Cart)= 0.00004390 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 8.47D-11 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66672 -0.00026 -0.00035 -0.00012 -0.00048 2.66625 R2 2.05412 -0.00005 -0.00004 -0.00003 -0.00007 2.05405 R3 2.06686 -0.00003 0.00000 -0.00004 -0.00005 2.06682 R4 2.06673 -0.00002 -0.00001 -0.00003 -0.00003 2.06669 R5 2.57010 -0.00109 -0.00060 -0.00183 -0.00243 2.56767 R6 2.63532 -0.00008 0.00011 -0.00013 -0.00002 2.63530 R7 2.62788 -0.00036 -0.00012 -0.00043 -0.00055 2.62733 R8 2.60777 0.00010 0.00032 -0.00018 0.00015 2.60791 R9 2.04562 0.00003 -0.00011 0.00023 0.00012 2.04574 R10 2.64446 0.00002 -0.00048 0.00085 0.00037 2.64482 R11 2.04778 0.00005 0.00003 0.00006 0.00009 2.04787 R12 2.62766 0.00003 0.00006 0.00017 0.00024 2.62790 R13 2.79773 -0.00003 -0.00027 0.00062 0.00034 2.79807 R14 2.62834 0.00016 -0.00017 0.00059 0.00042 2.62876 R15 2.04809 0.00004 -0.00002 0.00009 0.00007 2.04817 R16 2.04227 0.00005 0.00012 -0.00005 0.00007 2.04235 R17 2.62766 0.00003 0.00006 0.00017 0.00024 2.62790 R18 2.64446 0.00002 -0.00048 0.00085 0.00037 2.64482 R19 2.62834 0.00016 -0.00017 0.00059 0.00042 2.62876 R20 2.04809 0.00004 -0.00002 0.00009 0.00007 2.04817 R21 2.62788 -0.00036 -0.00012 -0.00043 -0.00055 2.62733 R22 2.04227 0.00005 0.00012 -0.00005 0.00007 2.04235 R23 2.63532 -0.00008 0.00011 -0.00013 -0.00002 2.63530 R24 2.57010 -0.00109 -0.00060 -0.00183 -0.00243 2.56767 R25 2.60777 0.00010 0.00032 -0.00018 0.00015 2.60791 R26 2.04562 0.00003 -0.00011 0.00023 0.00012 2.04574 R27 2.04778 0.00005 0.00003 0.00006 0.00009 2.04787 R28 2.66672 -0.00026 -0.00035 -0.00012 -0.00048 2.66625 R29 2.05412 -0.00005 -0.00004 -0.00003 -0.00007 2.05405 R30 2.06686 -0.00003 0.00000 -0.00004 -0.00005 2.06682 R31 2.06673 -0.00002 -0.00001 -0.00003 -0.00003 2.06669 A1 1.85238 0.00000 -0.00031 0.00083 0.00052 1.85290 A2 1.94052 -0.00001 0.00011 -0.00030 -0.00019 1.94033 A3 1.94059 -0.00012 -0.00009 -0.00037 -0.00046 1.94014 A4 1.90971 0.00003 0.00007 0.00004 0.00011 1.90982 A5 1.90934 0.00007 0.00009 0.00009 0.00019 1.90953 A6 1.91025 0.00003 0.00012 -0.00026 -0.00014 1.91011 A7 2.05191 -0.00058 -0.00126 0.00038 -0.00088 2.05104 A8 2.02448 -0.00009 0.00064 -0.00107 -0.00043 2.02404 A9 2.17366 -0.00016 -0.00083 0.00081 -0.00002 2.17364 A10 2.08505 0.00025 0.00019 0.00026 0.00045 2.08550 A11 2.09775 -0.00008 -0.00010 0.00003 -0.00008 2.09767 A12 2.06728 0.00004 0.00031 -0.00038 -0.00007 2.06721 A13 2.11809 0.00004 -0.00021 0.00036 0.00015 2.11824 A14 2.11841 -0.00010 -0.00024 0.00010 -0.00013 2.11828 A15 2.08016 0.00011 0.00022 -0.00006 0.00016 2.08032 A16 2.08434 0.00000 0.00000 -0.00003 -0.00003 2.08431 A17 2.05251 0.00008 0.00034 -0.00040 -0.00006 2.05245 A18 2.11455 -0.00014 -0.00006 -0.00026 -0.00032 2.11423 A19 2.11612 0.00007 -0.00028 0.00065 0.00037 2.11650 A20 2.12603 -0.00005 -0.00006 0.00012 0.00006 2.12609 A21 2.08413 0.00007 -0.00020 0.00054 0.00034 2.08447 A22 2.07274 -0.00001 0.00025 -0.00067 -0.00042 2.07233 A23 2.08661 -0.00009 -0.00014 -0.00011 -0.00025 2.08637 A24 2.11510 0.00001 -0.00028 0.00041 0.00012 2.11522 A25 2.08142 0.00008 0.00042 -0.00030 0.00012 2.08154 A26 2.11612 0.00007 -0.00028 0.00065 0.00037 2.11650 A27 2.11455 -0.00014 -0.00006 -0.00026 -0.00032 2.11423 A28 2.05251 0.00008 0.00034 -0.00040 -0.00006 2.05245 A29 2.12603 -0.00005 -0.00006 0.00012 0.00006 2.12609 A30 2.08413 0.00007 -0.00020 0.00054 0.00034 2.08447 A31 2.07274 -0.00001 0.00025 -0.00067 -0.00042 2.07233 A32 2.08661 -0.00009 -0.00014 -0.00011 -0.00025 2.08637 A33 2.08142 0.00008 0.00042 -0.00030 0.00012 2.08154 A34 2.11510 0.00001 -0.00028 0.00041 0.00012 2.11522 A35 2.08505 0.00025 0.00019 0.00026 0.00045 2.08550 A36 2.17366 -0.00016 -0.00083 0.00081 -0.00002 2.17364 A37 2.02448 -0.00009 0.00064 -0.00107 -0.00043 2.02404 A38 2.09775 -0.00008 -0.00010 0.00003 -0.00008 2.09767 A39 2.06728 0.00004 0.00031 -0.00038 -0.00007 2.06721 A40 2.11809 0.00004 -0.00021 0.00036 0.00015 2.11824 A41 2.11841 -0.00010 -0.00024 0.00010 -0.00013 2.11828 A42 2.08434 0.00000 0.00000 -0.00003 -0.00003 2.08431 A43 2.08016 0.00011 0.00022 -0.00006 0.00016 2.08032 A44 2.05191 -0.00058 -0.00126 0.00038 -0.00088 2.05104 A45 1.85238 0.00000 -0.00031 0.00083 0.00052 1.85290 A46 1.94052 -0.00001 0.00011 -0.00030 -0.00019 1.94033 A47 1.94059 -0.00012 -0.00009 -0.00037 -0.00046 1.94014 A48 1.90971 0.00003 0.00007 0.00004 0.00011 1.90982 A49 1.90934 0.00007 0.00009 0.00009 0.00019 1.90953 A50 1.91025 0.00003 0.00012 -0.00026 -0.00014 1.91011 D1 -3.13382 -0.00006 -0.00247 -0.00504 -0.00751 -3.14133 D2 -1.05863 -0.00002 -0.00251 -0.00465 -0.00716 -1.06579 D3 1.07457 -0.00007 -0.00234 -0.00545 -0.00780 1.06677 D4 3.13860 -0.00003 -0.00019 -0.00528 -0.00547 3.13313 D5 -0.00200 -0.00004 0.00018 -0.00632 -0.00614 -0.00814 D6 -3.13898 -0.00001 0.00017 -0.00079 -0.00062 -3.13960 D7 -0.01014 -0.00001 -0.00029 -0.00024 -0.00052 -0.01066 D8 0.00167 0.00000 -0.00019 0.00020 0.00002 0.00169 D9 3.13052 0.00000 -0.00064 0.00075 0.00011 3.13063 D10 -3.14154 0.00000 -0.00023 0.00058 0.00035 -3.14118 D11 -0.01062 0.00000 -0.00053 0.00058 0.00005 -0.01057 D12 0.00108 -0.00001 0.00015 -0.00049 -0.00034 0.00074 D13 3.13199 -0.00001 -0.00015 -0.00049 -0.00064 3.13135 D14 -0.00299 0.00001 0.00007 0.00017 0.00025 -0.00274 D15 3.11308 0.00001 -0.00037 0.00058 0.00022 3.11329 D16 -3.13146 0.00001 0.00053 -0.00038 0.00015 -3.13131 D17 -0.01539 0.00001 0.00009 0.00002 0.00012 -0.01527 D18 0.00147 0.00000 0.00007 -0.00025 -0.00017 0.00130 D19 -3.14025 0.00000 0.00000 -0.00012 -0.00012 -3.14037 D20 -3.11454 -0.00001 0.00051 -0.00066 -0.00015 -3.11468 D21 0.02693 -0.00001 0.00043 -0.00053 -0.00009 0.02684 D22 0.00135 0.00000 -0.00011 -0.00005 -0.00016 0.00119 D23 -3.11426 0.00000 0.00029 0.00013 0.00041 -3.11384 D24 -3.14011 -0.00001 -0.00003 -0.00018 -0.00021 -3.14033 D25 0.02746 0.00000 0.00036 0.00000 0.00036 0.02782 D26 0.68153 -0.00006 -0.00592 -0.00001 -0.00593 0.67561 D27 -2.45993 -0.00006 -0.00584 -0.00014 -0.00598 -2.46591 D28 -2.46019 -0.00006 -0.00600 0.00013 -0.00587 -2.46606 D29 0.68153 -0.00006 -0.00592 -0.00001 -0.00593 0.67561 D30 -0.00263 0.00001 0.00000 0.00042 0.00042 -0.00221 D31 -3.13375 0.00002 0.00030 0.00042 0.00072 -3.13303 D32 3.11314 0.00000 -0.00040 0.00026 -0.00014 3.11300 D33 -0.01798 0.00001 -0.00010 0.00026 0.00016 -0.01782 D34 -3.14011 -0.00001 -0.00003 -0.00018 -0.00021 -3.14033 D35 0.02746 0.00000 0.00036 0.00000 0.00036 0.02782 D36 0.00135 0.00000 -0.00011 -0.00005 -0.00016 0.00119 D37 -3.11426 0.00000 0.00029 0.00013 0.00041 -3.11384 D38 -3.14025 0.00000 0.00000 -0.00012 -0.00012 -3.14037 D39 0.02693 -0.00001 0.00043 -0.00053 -0.00009 0.02684 D40 0.00147 0.00000 0.00007 -0.00025 -0.00017 0.00130 D41 -3.11454 -0.00001 0.00051 -0.00066 -0.00015 -3.11468 D42 -0.00263 0.00001 0.00000 0.00042 0.00042 -0.00221 D43 -3.13375 0.00002 0.00030 0.00042 0.00072 -3.13303 D44 3.11314 0.00000 -0.00040 0.00026 -0.00014 3.11300 D45 -0.01798 0.00001 -0.00010 0.00026 0.00016 -0.01782 D46 0.00108 -0.00001 0.00015 -0.00049 -0.00034 0.00074 D47 -3.14154 0.00000 -0.00023 0.00058 0.00035 -3.14118 D48 3.13199 -0.00001 -0.00015 -0.00049 -0.00064 3.13135 D49 -0.01062 0.00000 -0.00053 0.00058 0.00005 -0.01057 D50 0.00167 0.00000 -0.00019 0.00020 0.00002 0.00169 D51 3.13052 0.00000 -0.00064 0.00075 0.00011 3.13063 D52 -3.13898 -0.00001 0.00017 -0.00079 -0.00062 -3.13960 D53 -0.01014 -0.00001 -0.00029 -0.00024 -0.00052 -0.01066 D54 -0.00200 -0.00004 0.00018 -0.00632 -0.00614 -0.00814 D55 3.13860 -0.00003 -0.00019 -0.00528 -0.00547 3.13313 D56 -0.00299 0.00001 0.00007 0.00017 0.00025 -0.00274 D57 3.11308 0.00001 -0.00037 0.00058 0.00022 3.11329 D58 -3.13146 0.00001 0.00053 -0.00038 0.00015 -3.13131 D59 -0.01539 0.00001 0.00009 0.00002 0.00012 -0.01527 D60 -3.13382 -0.00006 -0.00247 -0.00504 -0.00751 -3.14133 D61 -1.05863 -0.00002 -0.00251 -0.00465 -0.00716 -1.06579 D62 1.07457 -0.00007 -0.00234 -0.00545 -0.00780 1.06677 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.036823 0.001800 NO RMS Displacement 0.007597 0.001200 NO Predicted change in Energy=-6.551208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150148 0.009574 0.212159 2 8 0 0.175232 0.010644 1.622853 3 6 0 1.391216 0.000783 2.229070 4 6 0 1.378479 0.012768 3.623501 5 6 0 2.564917 0.006482 4.328381 6 6 0 3.801479 -0.015164 3.673195 7 6 0 3.793606 -0.028575 2.282658 8 6 0 2.607518 -0.019569 1.555870 9 1 0 2.649404 -0.038705 0.476089 10 1 0 4.733785 -0.071610 1.745140 11 6 0 5.071341 -0.023366 4.434629 12 6 0 5.204303 -0.756967 5.608507 13 6 0 6.391347 -0.771683 6.333638 14 6 0 7.481393 -0.038048 5.879121 15 6 0 7.368090 0.702650 4.702996 16 6 0 6.181808 0.708006 3.997846 17 1 0 6.103128 1.310170 3.100304 18 1 0 8.224024 1.275843 4.370183 19 8 0 8.686037 0.019806 6.504979 20 6 0 8.833386 -0.709273 7.703903 21 1 0 9.851739 -0.534274 8.041254 22 1 0 8.132266 -0.360118 8.467271 23 1 0 8.685130 -1.779704 7.535800 24 1 0 6.451642 -1.362756 7.236437 25 1 0 4.371437 -1.354792 5.960153 26 1 0 2.536691 0.042750 5.411091 27 1 0 0.422168 0.039015 4.130174 28 1 0 -0.899015 0.018572 -0.071826 29 1 0 0.644102 0.897584 -0.192387 30 1 0 0.627949 -0.887985 -0.190526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410917 0.000000 3 C 2.368176 1.358754 0.000000 4 C 3.625750 2.334610 1.394541 0.000000 5 C 4.772253 3.609778 2.405143 1.380047 0.000000 6 C 5.031063 4.165842 2.809826 2.423670 1.399579 7 C 4.190848 3.678248 2.403168 2.762681 2.386607 8 C 2.800906 2.433395 1.390325 2.405551 2.772960 9 H 2.513616 2.727458 2.158133 3.394717 3.853484 10 H 4.833875 4.560935 3.378195 3.846224 3.373904 11 C 6.484480 5.646160 4.290501 3.781066 2.508852 12 C 7.433211 6.462678 5.151156 4.378317 3.031160 13 C 8.776983 7.838598 6.515021 5.752308 4.389552 14 C 9.266276 8.455659 7.100326 6.506609 5.155435 15 C 8.529165 7.855149 6.506609 6.125086 4.867798 16 C 7.155428 6.496604 5.155435 4.867798 3.699093 17 H 6.743211 6.245925 4.967460 4.927402 3.965692 18 H 9.169519 8.598349 7.273061 7.001027 5.799872 19 O 10.604767 9.811678 8.455659 7.855149 6.496604 20 C 11.490935 10.604767 9.266276 8.529165 7.155428 21 H 12.478436 11.624439 10.278532 9.571412 8.196073 22 H 11.489027 10.502281 9.191690 8.319542 6.946954 23 H 11.387851 10.516019 9.194167 8.479752 7.136876 24 H 9.535858 8.531815 7.248509 6.378272 5.043633 25 H 7.260868 6.187464 4.963897 4.035834 2.789132 26 H 5.720628 4.464109 3.382179 2.130218 1.083685 27 H 3.927556 2.519611 2.134177 1.082561 2.152143 28 H 1.086956 2.006491 3.246475 4.340790 5.600071 29 H 1.093714 2.074029 2.688100 3.985374 4.992087 30 H 1.093646 2.073844 2.688296 3.990170 4.997244 6 7 8 9 10 6 C 0.000000 7 C 1.390625 0.000000 8 C 2.430767 1.391081 0.000000 9 H 3.398429 2.138456 1.080763 0.000000 10 H 2.142377 1.083842 2.135309 2.440537 0.000000 11 C 1.480675 2.502722 3.789155 4.640696 2.711020 12 C 2.502722 3.685362 4.869385 5.777986 3.951798 13 C 3.789155 4.869385 6.140855 6.989297 4.928684 14 C 4.290501 5.151156 6.515021 7.248509 4.963897 15 C 3.781066 4.378317 5.752308 6.378272 4.035834 16 C 2.508852 3.031160 4.389552 5.043633 2.789132 17 H 2.717039 2.791895 4.046328 4.542486 2.370841 18 H 4.659549 5.068320 6.414327 6.925922 4.570366 19 O 5.646160 6.462678 7.838598 8.531815 6.187464 20 C 6.484480 7.433211 8.776983 9.535858 7.260868 21 H 7.480311 8.373657 9.736727 10.457100 8.127027 22 H 6.469766 7.561966 8.854732 9.696601 7.537901 23 H 6.471736 7.388435 8.706033 9.449899 7.215432 24 H 4.640696 5.777986 6.989297 7.868445 5.896816 25 H 2.711020 3.951798 4.928684 5.896816 4.420881 26 H 2.150192 3.372243 3.856375 4.936961 4.275454 27 H 3.410500 3.845060 3.377310 4.280065 4.928557 28 H 6.010072 5.250382 3.866086 3.590929 5.919285 29 H 5.073939 4.111325 2.784344 2.311867 4.628051 30 H 5.075575 4.108116 2.778982 2.291710 4.612068 11 12 13 14 15 11 C 0.000000 12 C 1.390625 0.000000 13 C 2.430767 1.391081 0.000000 14 C 2.809826 2.403168 1.390325 0.000000 15 C 2.423670 2.762681 2.405551 1.394541 0.000000 16 C 1.399579 2.386607 2.772960 2.405143 1.380047 17 H 2.150192 3.372243 3.856375 3.382179 2.130218 18 H 3.410500 3.845060 3.377310 2.134177 1.082561 19 O 4.165842 3.678248 2.433395 1.358754 2.334610 20 C 5.031063 4.190848 2.800906 2.368176 3.625750 21 H 6.010072 5.250382 3.866086 3.246475 4.340790 22 H 5.073939 4.111325 2.784344 2.688100 3.985374 23 H 5.075575 4.108116 2.778982 2.688296 3.990170 24 H 3.398429 2.138456 1.080763 2.158133 3.394717 25 H 2.142377 1.083842 2.135309 3.378195 3.846224 26 H 2.717039 2.791895 4.046328 4.967460 4.927402 27 H 4.659549 5.068320 6.414327 7.273061 7.001027 28 H 7.480311 8.373657 9.736727 10.278532 9.571412 29 H 6.469766 7.561966 8.854732 9.191690 8.319542 30 H 6.471736 7.388435 8.706033 9.194167 8.479752 16 17 18 19 20 16 C 0.000000 17 H 1.083685 0.000000 18 H 2.152143 2.472240 0.000000 19 O 3.609778 4.464109 2.519611 0.000000 20 C 4.772253 5.720628 3.927556 1.410917 0.000000 21 H 5.600071 6.470475 4.404855 2.006491 1.086956 22 H 4.992087 5.975918 4.412587 2.074029 1.093714 23 H 4.997244 5.990633 4.423813 2.073844 1.093646 24 H 3.853484 4.936961 4.280065 2.727458 2.513616 25 H 3.373904 4.275454 4.928557 4.560935 4.833875 26 H 3.965692 4.434587 5.911833 6.245925 6.743211 27 H 5.799872 5.911833 7.902931 8.598349 9.169519 28 H 8.196073 7.794911 10.224579 11.624439 12.478436 29 H 6.946954 6.388505 8.855243 10.502281 11.489027 30 H 7.136876 6.755667 9.120449 10.516019 11.387851 21 22 23 24 25 21 H 0.000000 22 H 1.780002 0.000000 23 H 1.779762 1.785643 0.000000 24 H 3.590929 2.311867 2.291710 0.000000 25 H 5.919285 4.628051 4.612068 2.440537 0.000000 26 H 7.794911 6.388505 6.755667 4.542486 2.370841 27 H 10.224579 8.855243 9.120449 6.925922 4.570366 28 H 13.479852 12.434775 12.367927 10.457100 8.127027 29 H 12.434775 11.517121 11.469563 9.696601 7.537901 30 H 12.367927 11.469563 11.198637 9.449899 7.215432 26 27 28 29 30 26 H 0.000000 27 H 2.472240 0.000000 28 H 6.470475 4.404855 0.000000 29 H 5.975918 4.412587 1.780002 0.000000 30 H 5.990633 4.423813 1.779762 1.785643 0.000000 Stoichiometry C14H14O2 Framework group C2[X(C14H14O2)] Deg. of freedom 43 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531588 5.720822 0.294047 2 8 0 0.531588 4.876953 -0.090957 3 6 0 0.313456 3.536298 -0.055251 4 6 0 1.382047 2.732969 -0.452138 5 6 0 1.254783 1.358802 -0.451647 6 6 0 0.065204 0.737461 -0.054584 7 6 0 -0.988364 1.555188 0.339312 8 6 0 -0.878890 2.941951 0.342322 9 1 0 -1.721266 3.537704 0.664083 10 1 0 -1.914503 1.104865 0.677234 11 6 0 -0.065204 -0.737461 -0.054584 12 6 0 0.988364 -1.555188 0.339312 13 6 0 0.878890 -2.941951 0.342322 14 6 0 -0.313456 -3.536298 -0.055251 15 6 0 -1.382047 -2.732969 -0.452138 16 6 0 -1.254783 -1.358802 -0.451647 17 1 0 -2.086298 -0.750833 -0.788290 18 1 0 -2.299003 -3.213824 -0.768220 19 8 0 -0.531588 -4.876953 -0.090957 20 6 0 0.531588 -5.720822 0.294047 21 1 0 0.160914 -6.738005 0.197026 22 1 0 1.399043 -5.586027 -0.358304 23 1 0 0.824651 -5.538259 1.331759 24 1 0 1.721266 -3.537704 0.664083 25 1 0 1.914503 -1.104865 0.677234 26 1 0 2.086298 0.750833 -0.788290 27 1 0 2.299003 3.213824 -0.768220 28 1 0 -0.160914 6.738005 0.197026 29 1 0 -1.399043 5.586027 -0.358304 30 1 0 -0.824651 5.538259 1.331759 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4386039 0.1913180 0.1807003 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 274 symmetry adapted cartesian basis functions of B symmetry. There are 258 symmetry adapted basis functions of A symmetry. There are 258 symmetry adapted basis functions of B symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 988.7975608048 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.02D-06 NBF= 258 258 NBsUse= 513 1.00D-06 EigRej= 7.82D-07 NBFU= 256 257 Initial guess from the checkpoint file: "/scratch/webmo-13362/124460/Gau-15721.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000026 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -692.263292516 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0038 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 0.000033966 -0.000079473 -0.000073231 2 8 -0.000106660 0.000029493 -0.000023088 3 6 0.000115321 -0.000018717 -0.000064516 4 6 0.000023326 -0.000014108 0.000059379 5 6 0.000026096 -0.000022071 0.000027621 6 6 0.000001023 0.000011125 -0.000130758 7 6 0.000057010 0.000004890 0.000163051 8 6 -0.000072871 0.000042180 -0.000002005 9 1 0.000013256 0.000037247 0.000017451 10 1 0.000001467 0.000003795 -0.000009163 11 6 0.000007099 -0.000059627 0.000116690 12 6 -0.000069848 0.000071779 -0.000140814 13 6 0.000056670 0.000054570 0.000030066 14 6 -0.000098235 -0.000083319 0.000034922 15 6 -0.000023088 0.000012684 -0.000059792 16 6 -0.000020546 -0.000011071 -0.000037234 17 1 -0.000029996 -0.000008270 -0.000010974 18 1 -0.000016370 0.000003056 0.000006666 19 8 0.000094416 0.000043621 0.000044294 20 6 -0.000001925 -0.000111867 0.000017736 21 1 -0.000018108 0.000022592 -0.000044888 22 1 -0.000050710 0.000011596 -0.000044608 23 1 0.000071017 0.000018998 0.000010695 24 1 -0.000025327 0.000034845 0.000003458 25 1 -0.000001736 -0.000002192 0.000009628 26 1 0.000031933 -0.000003293 0.000007621 27 1 0.000014042 0.000010846 -0.000002634 28 1 0.000014313 0.000000076 0.000051462 29 1 0.000048557 0.000001261 0.000048337 30 1 -0.000074091 -0.000000641 -0.000005371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163051 RMS 0.000051692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147990 RMS 0.000041682 Search for a local minimum. Step number 7 out of a maximum of 153 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= -3.82D-06 DEPred=-6.55D-06 R= 5.83D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 1.4270D+00 7.5694D-02 Trust test= 5.83D-01 RLast= 2.52D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00367 0.00369 0.00369 0.00520 0.00947 Eigenvalues --- 0.01270 0.01276 0.01513 0.01545 0.01755 Eigenvalues --- 0.01762 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01766 0.01766 Eigenvalues --- 0.01766 0.01809 0.01908 0.09656 0.09668 Eigenvalues --- 0.10254 0.10256 0.13730 0.15451 0.15994 Eigenvalues --- 0.15995 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16073 0.16100 0.16344 Eigenvalues --- 0.16543 0.21553 0.22000 0.22332 0.22960 Eigenvalues --- 0.23228 0.23941 0.24000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25586 0.28383 0.29814 0.32166 Eigenvalues --- 0.32377 0.32377 0.34545 0.34634 0.34768 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34838 0.34861 Eigenvalues --- 0.34924 0.37311 0.37802 0.38185 0.38709 Eigenvalues --- 0.39260 0.41026 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.42384 0.49012 0.53115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-9.99360865D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.50305 0.31903 0.12816 0.04976 Iteration 1 RMS(Cart)= 0.00679831 RMS(Int)= 0.00002388 Iteration 2 RMS(Cart)= 0.00002793 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 1.11D-10 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66625 -0.00001 0.00001 -0.00025 -0.00023 2.66602 R2 2.05405 -0.00003 0.00001 -0.00009 -0.00008 2.05397 R3 2.06682 0.00001 0.00002 -0.00004 -0.00002 2.06680 R4 2.06669 -0.00003 0.00001 -0.00008 -0.00007 2.06663 R5 2.56767 0.00007 0.00084 -0.00215 -0.00131 2.56636 R6 2.63530 0.00006 0.00008 -0.00003 0.00005 2.63535 R7 2.62733 -0.00004 0.00020 -0.00057 -0.00037 2.62697 R8 2.60791 -0.00003 0.00013 -0.00017 -0.00004 2.60787 R9 2.04574 -0.00001 -0.00013 0.00022 0.00009 2.04584 R10 2.64482 -0.00008 -0.00048 0.00079 0.00031 2.64513 R11 2.04787 0.00001 -0.00002 0.00008 0.00005 2.04792 R12 2.62790 -0.00015 -0.00008 0.00004 -0.00004 2.62786 R13 2.79807 -0.00014 -0.00035 0.00043 0.00008 2.79815 R14 2.62876 0.00002 -0.00032 0.00067 0.00036 2.62912 R15 2.04817 0.00001 -0.00005 0.00010 0.00006 2.04822 R16 2.04235 -0.00002 0.00004 -0.00006 -0.00002 2.04233 R17 2.62790 -0.00015 -0.00008 0.00004 -0.00004 2.62786 R18 2.64482 -0.00008 -0.00048 0.00079 0.00031 2.64513 R19 2.62876 0.00002 -0.00032 0.00067 0.00036 2.62912 R20 2.04817 0.00001 -0.00005 0.00010 0.00006 2.04822 R21 2.62733 -0.00004 0.00020 -0.00057 -0.00037 2.62697 R22 2.04235 -0.00002 0.00004 -0.00006 -0.00002 2.04233 R23 2.63530 0.00006 0.00008 -0.00003 0.00005 2.63535 R24 2.56767 0.00007 0.00084 -0.00215 -0.00131 2.56636 R25 2.60791 -0.00003 0.00013 -0.00017 -0.00004 2.60787 R26 2.04574 -0.00001 -0.00013 0.00022 0.00009 2.04584 R27 2.04787 0.00001 -0.00002 0.00008 0.00005 2.04792 R28 2.66625 -0.00001 0.00001 -0.00025 -0.00023 2.66602 R29 2.05405 -0.00003 0.00001 -0.00009 -0.00008 2.05397 R30 2.06682 0.00001 0.00002 -0.00004 -0.00002 2.06680 R31 2.06669 -0.00003 0.00001 -0.00008 -0.00007 2.06663 A1 1.85290 -0.00006 -0.00046 0.00068 0.00022 1.85312 A2 1.94033 -0.00007 0.00017 -0.00055 -0.00038 1.93995 A3 1.94014 0.00005 0.00017 -0.00023 -0.00006 1.94008 A4 1.90982 0.00006 -0.00001 0.00024 0.00023 1.91005 A5 1.90953 -0.00001 -0.00003 0.00003 -0.00001 1.90952 A6 1.91011 0.00003 0.00014 -0.00014 0.00001 1.91012 A7 2.05104 -0.00002 -0.00035 0.00019 -0.00016 2.05088 A8 2.02404 -0.00001 0.00062 -0.00115 -0.00053 2.02351 A9 2.17364 0.00002 -0.00051 0.00083 0.00032 2.17396 A10 2.08550 -0.00001 -0.00011 0.00031 0.00021 2.08571 A11 2.09767 -0.00001 -0.00003 0.00003 0.00000 2.09767 A12 2.06721 0.00001 0.00023 -0.00038 -0.00016 2.06705 A13 2.11824 0.00000 -0.00021 0.00036 0.00016 2.11839 A14 2.11828 -0.00004 -0.00008 -0.00001 -0.00009 2.11819 A15 2.08032 0.00005 0.00006 0.00009 0.00016 2.08048 A16 2.08431 -0.00001 0.00001 -0.00008 -0.00007 2.08424 A17 2.05245 0.00008 0.00024 -0.00027 -0.00003 2.05242 A18 2.11423 -0.00008 0.00012 -0.00044 -0.00032 2.11391 A19 2.11650 0.00000 -0.00036 0.00071 0.00035 2.11685 A20 2.12609 -0.00001 -0.00007 0.00011 0.00004 2.12614 A21 2.08447 0.00001 -0.00030 0.00064 0.00034 2.08481 A22 2.07233 0.00000 0.00037 -0.00075 -0.00038 2.07194 A23 2.08637 -0.00001 0.00004 -0.00017 -0.00013 2.08623 A24 2.11522 0.00002 -0.00024 0.00048 0.00024 2.11547 A25 2.08154 -0.00001 0.00020 -0.00031 -0.00011 2.08143 A26 2.11650 0.00000 -0.00036 0.00071 0.00035 2.11685 A27 2.11423 -0.00008 0.00012 -0.00044 -0.00032 2.11391 A28 2.05245 0.00008 0.00024 -0.00027 -0.00003 2.05242 A29 2.12609 -0.00001 -0.00007 0.00011 0.00004 2.12614 A30 2.08447 0.00001 -0.00030 0.00064 0.00034 2.08481 A31 2.07233 0.00000 0.00037 -0.00075 -0.00038 2.07194 A32 2.08637 -0.00001 0.00004 -0.00017 -0.00013 2.08623 A33 2.08154 -0.00001 0.00020 -0.00031 -0.00011 2.08143 A34 2.11522 0.00002 -0.00024 0.00048 0.00024 2.11547 A35 2.08550 -0.00001 -0.00011 0.00031 0.00021 2.08571 A36 2.17364 0.00002 -0.00051 0.00083 0.00032 2.17396 A37 2.02404 -0.00001 0.00062 -0.00115 -0.00053 2.02351 A38 2.09767 -0.00001 -0.00003 0.00003 0.00000 2.09767 A39 2.06721 0.00001 0.00023 -0.00038 -0.00016 2.06705 A40 2.11824 0.00000 -0.00021 0.00036 0.00016 2.11839 A41 2.11828 -0.00004 -0.00008 -0.00001 -0.00009 2.11819 A42 2.08431 -0.00001 0.00001 -0.00008 -0.00007 2.08424 A43 2.08032 0.00005 0.00006 0.00009 0.00016 2.08048 A44 2.05104 -0.00002 -0.00035 0.00019 -0.00016 2.05088 A45 1.85290 -0.00006 -0.00046 0.00068 0.00022 1.85312 A46 1.94033 -0.00007 0.00017 -0.00055 -0.00038 1.93995 A47 1.94014 0.00005 0.00017 -0.00023 -0.00006 1.94008 A48 1.90982 0.00006 -0.00001 0.00024 0.00023 1.91005 A49 1.90953 -0.00001 -0.00003 0.00003 -0.00001 1.90952 A50 1.91011 0.00003 0.00014 -0.00014 0.00001 1.91012 D1 -3.14133 0.00006 0.00214 0.00423 0.00637 -3.13496 D2 -1.06579 0.00006 0.00194 0.00463 0.00657 -1.05922 D3 1.06677 0.00009 0.00236 0.00391 0.00627 1.07305 D4 3.13313 0.00008 0.00256 0.00745 0.01001 -3.14005 D5 -0.00814 0.00010 0.00313 0.00697 0.01010 0.00196 D6 -3.13960 0.00000 0.00042 -0.00075 -0.00034 -3.13994 D7 -0.01066 0.00000 0.00009 -0.00028 -0.00019 -0.01085 D8 0.00169 -0.00001 -0.00012 -0.00031 -0.00043 0.00126 D9 3.13063 -0.00002 -0.00045 0.00017 -0.00028 3.13035 D10 -3.14118 0.00000 -0.00032 0.00057 0.00025 -3.14093 D11 -0.01057 0.00001 -0.00036 0.00078 0.00042 -0.01015 D12 0.00074 0.00002 0.00026 0.00009 0.00035 0.00109 D13 3.13135 0.00003 0.00023 0.00029 0.00052 3.13187 D14 -0.00274 0.00000 -0.00008 0.00031 0.00023 -0.00252 D15 3.11329 0.00000 -0.00033 0.00056 0.00024 3.11353 D16 -3.13131 0.00000 0.00025 -0.00018 0.00008 -3.13123 D17 -0.01527 0.00000 0.00001 0.00008 0.00009 -0.01519 D18 0.00130 0.00000 0.00013 -0.00008 0.00005 0.00135 D19 -3.14037 0.00000 0.00006 -0.00032 -0.00026 -3.14063 D20 -3.11468 0.00000 0.00038 -0.00034 0.00004 -3.11464 D21 0.02684 0.00000 0.00030 -0.00058 -0.00028 0.02656 D22 0.00119 0.00000 0.00001 -0.00014 -0.00013 0.00106 D23 -3.11384 -0.00001 -0.00004 -0.00011 -0.00015 -3.11400 D24 -3.14033 0.00001 0.00009 0.00010 0.00019 -3.14014 D25 0.02782 0.00000 0.00004 0.00013 0.00016 0.02799 D26 0.67561 -0.00003 -0.00111 -0.00603 -0.00714 0.66846 D27 -2.46591 -0.00002 -0.00103 -0.00579 -0.00682 -2.47273 D28 -2.46606 -0.00004 -0.00119 -0.00628 -0.00747 -2.47353 D29 0.67561 -0.00003 -0.00111 -0.00603 -0.00714 0.66846 D30 -0.00221 -0.00001 -0.00021 0.00014 -0.00007 -0.00228 D31 -3.13303 -0.00002 -0.00017 -0.00007 -0.00024 -3.13327 D32 3.11300 0.00000 -0.00017 0.00013 -0.00004 3.11297 D33 -0.01782 -0.00001 -0.00013 -0.00007 -0.00021 -0.01803 D34 -3.14033 0.00001 0.00009 0.00010 0.00019 -3.14014 D35 0.02782 0.00000 0.00004 0.00013 0.00016 0.02799 D36 0.00119 0.00000 0.00001 -0.00014 -0.00013 0.00106 D37 -3.11384 -0.00001 -0.00004 -0.00011 -0.00015 -3.11400 D38 -3.14037 0.00000 0.00006 -0.00032 -0.00026 -3.14063 D39 0.02684 0.00000 0.00030 -0.00058 -0.00028 0.02656 D40 0.00130 0.00000 0.00013 -0.00008 0.00005 0.00135 D41 -3.11468 0.00000 0.00038 -0.00034 0.00004 -3.11464 D42 -0.00221 -0.00001 -0.00021 0.00014 -0.00007 -0.00228 D43 -3.13303 -0.00002 -0.00017 -0.00007 -0.00024 -3.13327 D44 3.11300 0.00000 -0.00017 0.00013 -0.00004 3.11297 D45 -0.01782 -0.00001 -0.00013 -0.00007 -0.00021 -0.01803 D46 0.00074 0.00002 0.00026 0.00009 0.00035 0.00109 D47 -3.14118 0.00000 -0.00032 0.00057 0.00025 -3.14093 D48 3.13135 0.00003 0.00023 0.00029 0.00052 3.13187 D49 -0.01057 0.00001 -0.00036 0.00078 0.00042 -0.01015 D50 0.00169 -0.00001 -0.00012 -0.00031 -0.00043 0.00126 D51 3.13063 -0.00002 -0.00045 0.00017 -0.00028 3.13035 D52 -3.13960 0.00000 0.00042 -0.00075 -0.00034 -3.13994 D53 -0.01066 0.00000 0.00009 -0.00028 -0.00019 -0.01085 D54 -0.00814 0.00010 0.00313 0.00697 0.01010 0.00196 D55 3.13313 0.00008 0.00256 0.00745 0.01001 -3.14005 D56 -0.00274 0.00000 -0.00008 0.00031 0.00023 -0.00252 D57 3.11329 0.00000 -0.00033 0.00056 0.00024 3.11353 D58 -3.13131 0.00000 0.00025 -0.00018 0.00008 -3.13123 D59 -0.01527 0.00000 0.00001 0.00008 0.00009 -0.01519 D60 -3.14133 0.00006 0.00214 0.00423 0.00637 -3.13496 D61 -1.06579 0.00006 0.00194 0.00463 0.00657 -1.05922 D62 1.06677 0.00009 0.00236 0.00391 0.00627 1.07305 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.028698 0.001800 NO RMS Displacement 0.006800 0.001200 NO Predicted change in Energy=-4.032116D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150834 0.004030 0.212375 2 8 0 0.176052 0.013344 1.622914 3 6 0 1.391537 0.003676 2.228581 4 6 0 1.378285 0.011378 3.623066 5 6 0 2.564458 0.004532 4.328342 6 6 0 3.801372 -0.013175 3.673356 7 6 0 3.793857 -0.022008 2.282800 8 6 0 2.607803 -0.012460 1.555602 9 1 0 2.650149 -0.027740 0.475787 10 1 0 4.734076 -0.061769 1.745039 11 6 0 5.070830 -0.021663 4.435540 12 6 0 5.202075 -0.751725 5.611790 13 6 0 6.388959 -0.766233 6.337549 14 6 0 7.480259 -0.036091 5.881017 15 6 0 7.368731 0.701372 4.702657 16 6 0 6.182835 0.706568 3.996903 17 1 0 6.105479 1.306029 3.097405 18 1 0 8.225919 1.272087 4.368656 19 8 0 8.684440 0.021747 6.506264 20 6 0 8.834385 -0.713793 7.700768 21 1 0 9.850190 -0.532676 8.042417 22 1 0 8.127895 -0.375305 8.463977 23 1 0 8.695441 -1.784250 7.525268 24 1 0 6.447660 -1.354384 7.242347 25 1 0 4.368206 -1.347075 5.965345 26 1 0 2.535958 0.037224 5.411187 27 1 0 0.421633 0.034650 4.129345 28 1 0 -0.898127 0.020920 -0.071845 29 1 0 0.653114 0.885059 -0.197130 30 1 0 0.620447 -0.900213 -0.184859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410795 0.000000 3 C 2.367368 1.358061 0.000000 4 C 3.624846 2.333662 1.394569 0.000000 5 C 4.771453 3.608864 2.405148 1.380024 0.000000 6 C 5.030418 4.165087 2.809797 2.423733 1.399742 7 C 4.190340 3.677663 2.403069 2.762682 2.386707 8 C 2.800219 2.432819 1.390131 2.405554 2.773131 9 H 2.513358 2.727405 2.158096 3.394780 3.853643 10 H 4.833167 4.560278 3.377967 3.846254 3.374180 11 C 6.483991 5.645435 4.290513 3.781017 2.508800 12 C 7.432353 6.461994 5.151401 4.377067 3.029222 13 C 8.776404 7.838095 6.515412 5.751517 4.388371 14 C 9.265829 8.454899 7.100310 6.506510 5.155342 15 C 8.529183 7.854478 6.506510 6.125932 4.868957 16 C 7.155504 6.495985 5.155342 4.868957 3.700724 17 H 6.743619 6.245259 4.967115 4.929382 3.968367 18 H 9.170040 8.597900 7.273071 7.002526 5.801764 19 O 10.603573 9.810190 8.454899 7.854478 6.495985 20 C 11.488924 10.603573 9.265829 8.529183 7.155504 21 H 12.476984 11.623128 10.277994 9.570780 8.195416 22 H 11.483307 10.496809 9.187073 8.315117 6.942592 23 H 11.388005 10.518988 9.197749 8.484823 7.142061 24 H 9.534978 8.531223 7.248900 6.376759 5.041561 25 H 7.260053 6.187213 4.964725 4.033769 2.785701 26 H 5.719927 4.463265 3.382278 2.130316 1.083713 27 H 3.926439 2.518523 2.134145 1.082610 2.152256 28 H 1.086916 2.006521 3.245739 4.339875 5.599233 29 H 1.093705 2.073653 2.684433 3.985360 4.990838 30 H 1.093611 2.073672 2.690035 3.988184 4.996672 6 7 8 9 10 6 C 0.000000 7 C 1.390604 0.000000 8 C 2.430943 1.391270 0.000000 9 H 3.398525 2.138550 1.080754 0.000000 10 H 2.142592 1.083873 2.135265 2.440269 0.000000 11 C 1.480717 2.502989 3.789542 4.641054 2.711790 12 C 2.502989 3.687511 4.871285 5.780572 3.955606 13 C 3.789542 4.871285 6.142665 6.991733 4.932144 14 C 4.290513 5.151401 6.515412 7.248900 4.964725 15 C 3.781017 4.377067 5.751517 6.376759 4.033769 16 C 2.508800 3.029222 4.388371 5.041561 2.785701 17 H 2.716787 2.787626 4.043428 4.537745 2.362310 18 H 4.659609 5.066424 6.412999 6.923380 4.566782 19 O 5.645435 6.461994 7.838095 8.531223 6.187213 20 C 6.483991 7.432353 8.776404 9.534978 7.260053 21 H 7.479758 8.373359 9.736609 10.457029 8.127320 22 H 6.465292 7.557490 8.850351 9.692146 7.533952 23 H 6.475017 7.390162 8.708357 9.451247 7.215982 24 H 4.641054 5.780572 6.991733 7.871939 5.901493 25 H 2.711790 3.955606 4.932144 5.901493 4.426833 26 H 2.150318 3.372332 3.856574 4.937148 4.275764 27 H 3.410696 3.845105 3.377234 4.280030 4.928628 28 H 6.009407 5.249848 3.865391 3.590617 5.918583 29 H 5.069420 4.103302 2.774603 2.296556 4.617658 30 H 5.078478 4.114743 2.786915 2.305938 4.620546 11 12 13 14 15 11 C 0.000000 12 C 1.390604 0.000000 13 C 2.430943 1.391270 0.000000 14 C 2.809797 2.403069 1.390131 0.000000 15 C 2.423733 2.762682 2.405554 1.394569 0.000000 16 C 1.399742 2.386707 2.773131 2.405148 1.380024 17 H 2.150318 3.372332 3.856574 3.382278 2.130316 18 H 3.410696 3.845105 3.377234 2.134145 1.082610 19 O 4.165087 3.677663 2.432819 1.358061 2.333662 20 C 5.030418 4.190340 2.800219 2.367368 3.624846 21 H 6.009407 5.249848 3.865391 3.245739 4.339875 22 H 5.069420 4.103302 2.774603 2.684433 3.985360 23 H 5.078478 4.114743 2.786915 2.690035 3.988184 24 H 3.398525 2.138550 1.080754 2.158096 3.394780 25 H 2.142592 1.083873 2.135265 3.377967 3.846254 26 H 2.716787 2.787626 4.043428 4.967115 4.929382 27 H 4.659609 5.066424 6.412999 7.273071 7.002526 28 H 7.479758 8.373359 9.736609 10.277994 9.570780 29 H 6.465292 7.557490 8.850351 9.187073 8.315117 30 H 6.475017 7.390162 8.708357 9.197749 8.484823 16 17 18 19 20 16 C 0.000000 17 H 1.083713 0.000000 18 H 2.152256 2.472548 0.000000 19 O 3.608864 4.463265 2.518523 0.000000 20 C 4.771453 5.719927 3.926439 1.410795 0.000000 21 H 5.599233 6.469686 4.403629 2.006521 1.086916 22 H 4.990838 5.976382 4.415333 2.073653 1.093705 23 H 4.996672 5.988631 4.418806 2.073672 1.093611 24 H 3.853643 4.937148 4.280030 2.727405 2.513358 25 H 3.374180 4.275764 4.928628 4.560278 4.833167 26 H 3.968367 4.439024 5.915016 6.245259 6.743619 27 H 5.801764 5.915016 7.905403 8.597900 9.170040 28 H 8.195416 7.793982 10.224074 11.623128 12.476984 29 H 6.942592 6.384314 8.851191 10.496809 11.483307 30 H 7.142061 6.762125 9.126697 10.518988 11.388005 21 22 23 24 25 21 H 0.000000 22 H 1.780107 0.000000 23 H 1.779698 1.785612 0.000000 24 H 3.590617 2.296556 2.305938 0.000000 25 H 5.918583 4.617658 4.620546 2.440269 0.000000 26 H 7.793982 6.384314 6.762125 4.537745 2.362310 27 H 10.224074 8.851191 9.126697 6.923380 4.566782 28 H 13.478651 12.429253 12.369774 10.457029 8.127320 29 H 12.429253 11.509807 11.464714 9.692146 7.533952 30 H 12.369774 11.464714 11.199692 9.451247 7.215982 26 27 28 29 30 26 H 0.000000 27 H 2.472548 0.000000 28 H 6.469686 4.403629 0.000000 29 H 5.976382 4.415333 1.780107 0.000000 30 H 5.988631 4.418806 1.779698 1.785612 0.000000 Stoichiometry C14H14O2 Framework group C2[X(C14H14O2)] Deg. of freedom 43 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530200 5.719941 0.300431 2 8 0 0.530200 4.876356 -0.092327 3 6 0 0.311901 3.536427 -0.056731 4 6 0 1.382195 2.733367 -0.449654 5 6 0 1.255593 1.359163 -0.448784 6 6 0 0.064740 0.737522 -0.055454 7 6 0 -0.990509 1.555097 0.334162 8 6 0 -0.881573 2.942093 0.336777 9 1 0 -1.725467 3.537601 0.654964 10 1 0 -1.917878 1.104969 0.669053 11 6 0 -0.064740 -0.737522 -0.055454 12 6 0 0.990509 -1.555097 0.334162 13 6 0 0.881573 -2.942093 0.336777 14 6 0 -0.311901 -3.536427 -0.056731 15 6 0 -1.382195 -2.733367 -0.449654 16 6 0 -1.255593 -1.359163 -0.448784 17 1 0 -2.088510 -0.751238 -0.782114 18 1 0 -2.299970 -3.214652 -0.762860 19 8 0 -0.530200 -4.876356 -0.092327 20 6 0 0.530200 -5.719941 0.300431 21 1 0 0.162336 -6.737370 0.196023 22 1 0 1.403921 -5.581032 -0.342615 23 1 0 0.812375 -5.540607 1.341681 24 1 0 1.725467 -3.537601 0.654964 25 1 0 1.917878 -1.104969 0.669053 26 1 0 2.088510 0.751238 -0.782114 27 1 0 2.299970 3.214652 -0.762860 28 1 0 -0.162336 6.737370 0.196023 29 1 0 -1.403921 5.581032 -0.342615 30 1 0 -0.812375 5.540607 1.341681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4384573 0.1913636 0.1807096 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 274 symmetry adapted cartesian basis functions of B symmetry. There are 258 symmetry adapted basis functions of A symmetry. There are 258 symmetry adapted basis functions of B symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 988.8748354375 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.02D-06 NBF= 258 258 NBsUse= 513 1.00D-06 EigRej= 7.80D-07 NBFU= 256 257 Initial guess from the checkpoint file: "/scratch/webmo-13362/124460/Gau-15721.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000063 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -692.263291378 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0038 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 0.000019516 0.000090710 -0.000132591 2 8 -0.000552658 0.000000306 -0.000273222 3 6 0.000323235 -0.000080990 0.000237623 4 6 0.000133066 -0.000001932 0.000191500 5 6 0.000043718 0.000030867 -0.000048384 6 6 -0.000033548 -0.000004286 -0.000030008 7 6 -0.000031548 -0.000002595 0.000084424 8 6 0.000176054 -0.000009542 0.000058305 9 1 0.000009852 -0.000031456 0.000016261 10 1 -0.000019925 -0.000009348 0.000025489 11 6 0.000035768 -0.000008971 0.000026163 12 6 0.000023365 0.000051461 -0.000070251 13 6 -0.000169395 -0.000030222 -0.000069838 14 6 -0.000303301 -0.000038053 -0.000272150 15 6 -0.000142500 0.000058269 -0.000175160 16 6 -0.000046582 -0.000013759 0.000053345 17 1 -0.000003749 -0.000005874 0.000030498 18 1 -0.000042722 -0.000026452 0.000005373 19 8 0.000548561 0.000024161 0.000280318 20 6 -0.000034267 -0.000002619 0.000158140 21 1 0.000002141 0.000028013 -0.000041051 22 1 0.000075403 0.000004341 0.000049837 23 1 -0.000048510 -0.000013064 -0.000037075 24 1 -0.000001303 -0.000019597 -0.000031068 25 1 0.000019508 0.000011832 -0.000024768 26 1 0.000002665 0.000012347 -0.000028621 27 1 0.000048064 -0.000005449 -0.000014625 28 1 -0.000006883 0.000000307 0.000049265 29 1 -0.000077261 0.000006753 -0.000046620 30 1 0.000053236 -0.000015158 0.000028890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552658 RMS 0.000124597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667881 RMS 0.000098078 Search for a local minimum. Step number 8 out of a maximum of 153 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 8 DE= 1.14D-06 DEPred=-4.03D-06 R=-2.82D-01 Trust test=-2.82D-01 RLast= 2.94D-02 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00367 0.00369 0.00369 0.00654 0.01249 Eigenvalues --- 0.01270 0.01465 0.01513 0.01564 0.01762 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01766 0.01766 Eigenvalues --- 0.01774 0.01906 0.02114 0.09671 0.09766 Eigenvalues --- 0.10253 0.10258 0.13163 0.15246 0.15994 Eigenvalues --- 0.15994 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16090 0.16294 0.16565 Eigenvalues --- 0.16715 0.20917 0.22000 0.22265 0.22960 Eigenvalues --- 0.23238 0.23673 0.24000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25492 0.27751 0.30131 0.32377 Eigenvalues --- 0.32377 0.32872 0.34497 0.34657 0.34707 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34843 0.34881 Eigenvalues --- 0.34939 0.36971 0.37744 0.38185 0.38709 Eigenvalues --- 0.39406 0.41461 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.44268 0.50006 0.53862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.50273557D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.34484 0.41013 0.18801 0.05125 0.00577 Iteration 1 RMS(Cart)= 0.00358490 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 7.49D-11 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66602 0.00011 0.00021 0.00000 0.00021 2.66623 R2 2.05397 -0.00001 0.00006 -0.00007 0.00000 2.05397 R3 2.06680 -0.00001 0.00003 -0.00003 0.00000 2.06680 R4 2.06663 0.00003 0.00006 -0.00003 0.00002 2.06665 R5 2.56636 0.00067 0.00138 0.00003 0.00141 2.56777 R6 2.63535 0.00014 0.00000 0.00011 0.00011 2.63547 R7 2.62697 0.00010 0.00037 -0.00015 0.00022 2.62718 R8 2.60787 -0.00008 0.00004 -0.00008 -0.00004 2.60782 R9 2.04584 -0.00005 -0.00011 -0.00001 -0.00012 2.04572 R10 2.64513 -0.00013 -0.00037 0.00000 -0.00037 2.64476 R11 2.04792 -0.00003 -0.00005 -0.00001 -0.00005 2.04787 R12 2.62786 -0.00017 -0.00004 -0.00020 -0.00025 2.62761 R13 2.79815 -0.00014 -0.00023 -0.00015 -0.00038 2.79777 R14 2.62912 -0.00009 -0.00036 0.00010 -0.00027 2.62885 R15 2.04822 -0.00003 -0.00005 -0.00001 -0.00006 2.04817 R16 2.04233 -0.00001 0.00001 -0.00003 -0.00002 2.04231 R17 2.62786 -0.00017 -0.00004 -0.00020 -0.00025 2.62761 R18 2.64513 -0.00013 -0.00037 0.00000 -0.00037 2.64476 R19 2.62912 -0.00009 -0.00036 0.00010 -0.00027 2.62885 R20 2.04822 -0.00003 -0.00005 -0.00001 -0.00006 2.04817 R21 2.62697 0.00010 0.00037 -0.00015 0.00022 2.62718 R22 2.04233 -0.00001 0.00001 -0.00003 -0.00002 2.04231 R23 2.63535 0.00014 0.00000 0.00011 0.00011 2.63547 R24 2.56636 0.00067 0.00138 0.00003 0.00141 2.56777 R25 2.60787 -0.00008 0.00004 -0.00008 -0.00004 2.60782 R26 2.04584 -0.00005 -0.00011 -0.00001 -0.00012 2.04572 R27 2.04792 -0.00003 -0.00005 -0.00001 -0.00005 2.04787 R28 2.66602 0.00011 0.00021 0.00000 0.00021 2.66623 R29 2.05397 -0.00001 0.00006 -0.00007 0.00000 2.05397 R30 2.06680 -0.00001 0.00003 -0.00003 0.00000 2.06680 R31 2.06663 0.00003 0.00006 -0.00003 0.00002 2.06665 A1 1.85312 -0.00008 -0.00033 -0.00022 -0.00055 1.85258 A2 1.93995 0.00011 0.00034 -0.00004 0.00030 1.94024 A3 1.94008 -0.00005 0.00014 -0.00009 0.00004 1.94012 A4 1.91005 -0.00003 -0.00017 0.00011 -0.00007 1.90998 A5 1.90952 0.00005 -0.00003 0.00010 0.00007 1.90959 A6 1.91012 0.00001 0.00004 0.00015 0.00019 1.91031 A7 2.05088 0.00013 0.00012 -0.00003 0.00009 2.05097 A8 2.02351 0.00013 0.00057 -0.00014 0.00043 2.02394 A9 2.17396 0.00001 -0.00034 0.00013 -0.00021 2.17375 A10 2.08571 -0.00014 -0.00023 0.00001 -0.00022 2.08549 A11 2.09767 0.00002 0.00000 0.00001 0.00002 2.09769 A12 2.06705 0.00000 0.00016 -0.00005 0.00011 2.06716 A13 2.11839 -0.00002 -0.00017 0.00003 -0.00014 2.11826 A14 2.11819 0.00001 0.00005 -0.00007 -0.00002 2.11817 A15 2.08048 0.00000 -0.00008 0.00010 0.00002 2.08050 A16 2.08424 -0.00001 0.00004 -0.00003 0.00000 2.08424 A17 2.05242 0.00005 0.00010 0.00008 0.00018 2.05261 A18 2.11391 0.00000 0.00027 -0.00020 0.00007 2.11398 A19 2.11685 -0.00005 -0.00038 0.00012 -0.00026 2.11659 A20 2.12614 0.00002 -0.00006 0.00000 -0.00005 2.12608 A21 2.08481 -0.00002 -0.00035 0.00017 -0.00018 2.08463 A22 2.07194 0.00000 0.00041 -0.00018 0.00024 2.07218 A23 2.08623 0.00003 0.00013 -0.00004 0.00009 2.08633 A24 2.11547 0.00000 -0.00023 0.00013 -0.00010 2.11536 A25 2.08143 -0.00003 0.00010 -0.00010 0.00001 2.08144 A26 2.11685 -0.00005 -0.00038 0.00012 -0.00026 2.11659 A27 2.11391 0.00000 0.00027 -0.00020 0.00007 2.11398 A28 2.05242 0.00005 0.00010 0.00008 0.00018 2.05261 A29 2.12614 0.00002 -0.00006 0.00000 -0.00005 2.12608 A30 2.08481 -0.00002 -0.00035 0.00017 -0.00018 2.08463 A31 2.07194 0.00000 0.00041 -0.00018 0.00024 2.07218 A32 2.08623 0.00003 0.00013 -0.00004 0.00009 2.08633 A33 2.08143 -0.00003 0.00010 -0.00010 0.00001 2.08144 A34 2.11547 0.00000 -0.00023 0.00013 -0.00010 2.11536 A35 2.08571 -0.00014 -0.00023 0.00001 -0.00022 2.08549 A36 2.17396 0.00001 -0.00034 0.00013 -0.00021 2.17375 A37 2.02351 0.00013 0.00057 -0.00014 0.00043 2.02394 A38 2.09767 0.00002 0.00000 0.00001 0.00002 2.09769 A39 2.06705 0.00000 0.00016 -0.00005 0.00011 2.06716 A40 2.11839 -0.00002 -0.00017 0.00003 -0.00014 2.11826 A41 2.11819 0.00001 0.00005 -0.00007 -0.00002 2.11817 A42 2.08424 -0.00001 0.00004 -0.00003 0.00000 2.08424 A43 2.08048 0.00000 -0.00008 0.00010 0.00002 2.08050 A44 2.05088 0.00013 0.00012 -0.00003 0.00009 2.05097 A45 1.85312 -0.00008 -0.00033 -0.00022 -0.00055 1.85258 A46 1.93995 0.00011 0.00034 -0.00004 0.00030 1.94024 A47 1.94008 -0.00005 0.00014 -0.00009 0.00004 1.94012 A48 1.91005 -0.00003 -0.00017 0.00011 -0.00007 1.90998 A49 1.90952 0.00005 -0.00003 0.00010 0.00007 1.90959 A50 1.91012 0.00001 0.00004 0.00015 0.00019 1.91031 D1 -3.13496 -0.00007 -0.00293 -0.00039 -0.00332 -3.13828 D2 -1.05922 -0.00010 -0.00315 -0.00042 -0.00357 -1.06279 D3 1.07305 -0.00005 -0.00277 -0.00032 -0.00309 1.06996 D4 -3.14005 -0.00010 -0.00541 0.00007 -0.00534 3.13780 D5 0.00196 -0.00009 -0.00524 0.00053 -0.00471 -0.00275 D6 -3.13994 0.00002 0.00042 0.00027 0.00070 -3.13925 D7 -0.01085 0.00001 0.00023 0.00011 0.00034 -0.01051 D8 0.00126 0.00001 0.00026 -0.00016 0.00010 0.00136 D9 3.13035 0.00000 0.00007 -0.00032 -0.00026 3.13009 D10 -3.14093 -0.00002 -0.00030 -0.00022 -0.00053 -3.14146 D11 -0.01015 -0.00003 -0.00037 -0.00029 -0.00066 -0.01081 D12 0.00109 -0.00001 -0.00013 0.00025 0.00012 0.00121 D13 3.13187 -0.00002 -0.00020 0.00018 -0.00002 3.13186 D14 -0.00252 -0.00001 -0.00021 -0.00003 -0.00024 -0.00275 D15 3.11353 -0.00001 -0.00023 -0.00011 -0.00034 3.11319 D16 -3.13123 0.00000 -0.00002 0.00015 0.00013 -3.13110 D17 -0.01519 0.00000 -0.00004 0.00007 0.00003 -0.01516 D18 0.00135 0.00000 0.00003 0.00012 0.00014 0.00149 D19 -3.14063 0.00001 0.00020 0.00005 0.00025 -3.14039 D20 -3.11464 0.00000 0.00005 0.00020 0.00024 -3.11440 D21 0.02656 0.00001 0.00023 0.00012 0.00035 0.02691 D22 0.00106 0.00000 0.00011 -0.00002 0.00009 0.00115 D23 -3.11400 0.00001 0.00000 0.00008 0.00007 -3.11392 D24 -3.14014 0.00000 -0.00007 0.00005 -0.00002 -3.14016 D25 0.02799 0.00000 -0.00018 0.00015 -0.00003 0.02795 D26 0.66846 0.00003 0.00366 0.00023 0.00389 0.67235 D27 -2.47273 0.00002 0.00348 0.00030 0.00378 -2.46895 D28 -2.47353 0.00004 0.00384 0.00015 0.00399 -2.46954 D29 0.66846 0.00003 0.00366 0.00023 0.00389 0.67235 D30 -0.00228 0.00000 -0.00006 -0.00016 -0.00022 -0.00250 D31 -3.13327 0.00001 0.00001 -0.00009 -0.00008 -3.13336 D32 3.11297 -0.00001 0.00004 -0.00025 -0.00021 3.11276 D33 -0.01803 0.00000 0.00011 -0.00019 -0.00008 -0.01810 D34 -3.14014 0.00000 -0.00007 0.00005 -0.00002 -3.14016 D35 0.02799 0.00000 -0.00018 0.00015 -0.00003 0.02795 D36 0.00106 0.00000 0.00011 -0.00002 0.00009 0.00115 D37 -3.11400 0.00001 0.00000 0.00008 0.00007 -3.11392 D38 -3.14063 0.00001 0.00020 0.00005 0.00025 -3.14039 D39 0.02656 0.00001 0.00023 0.00012 0.00035 0.02691 D40 0.00135 0.00000 0.00003 0.00012 0.00014 0.00149 D41 -3.11464 0.00000 0.00005 0.00020 0.00024 -3.11440 D42 -0.00228 0.00000 -0.00006 -0.00016 -0.00022 -0.00250 D43 -3.13327 0.00001 0.00001 -0.00009 -0.00008 -3.13336 D44 3.11297 -0.00001 0.00004 -0.00025 -0.00021 3.11276 D45 -0.01803 0.00000 0.00011 -0.00019 -0.00008 -0.01810 D46 0.00109 -0.00001 -0.00013 0.00025 0.00012 0.00121 D47 -3.14093 -0.00002 -0.00030 -0.00022 -0.00053 -3.14146 D48 3.13187 -0.00002 -0.00020 0.00018 -0.00002 3.13186 D49 -0.01015 -0.00003 -0.00037 -0.00029 -0.00066 -0.01081 D50 0.00126 0.00001 0.00026 -0.00016 0.00010 0.00136 D51 3.13035 0.00000 0.00007 -0.00032 -0.00026 3.13009 D52 -3.13994 0.00002 0.00042 0.00027 0.00070 -3.13925 D53 -0.01085 0.00001 0.00023 0.00011 0.00034 -0.01051 D54 0.00196 -0.00009 -0.00524 0.00053 -0.00471 -0.00275 D55 -3.14005 -0.00010 -0.00541 0.00007 -0.00534 3.13780 D56 -0.00252 -0.00001 -0.00021 -0.00003 -0.00024 -0.00275 D57 3.11353 -0.00001 -0.00023 -0.00011 -0.00034 3.11319 D58 -3.13123 0.00000 -0.00002 0.00015 0.00013 -3.13110 D59 -0.01519 0.00000 -0.00004 0.00007 0.00003 -0.01516 D60 -3.13496 -0.00007 -0.00293 -0.00039 -0.00332 -3.13828 D61 -1.05922 -0.00010 -0.00315 -0.00042 -0.00357 -1.06279 D62 1.07305 -0.00005 -0.00277 -0.00032 -0.00309 1.06996 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.014705 0.001800 NO RMS Displacement 0.003584 0.001200 NO Predicted change in Energy=-3.310806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150453 0.007139 0.212068 2 8 0 0.175495 0.012124 1.622743 3 6 0 1.391529 0.001855 2.228969 4 6 0 1.378649 0.011923 3.623502 5 6 0 2.564970 0.005511 4.328486 6 6 0 3.801519 -0.014374 3.673292 7 6 0 3.793879 -0.025661 2.282886 8 6 0 2.607853 -0.016319 1.555910 9 1 0 2.650027 -0.033471 0.476125 10 1 0 4.734089 -0.067220 1.745305 11 6 0 5.071057 -0.022697 4.434956 12 6 0 5.203146 -0.754603 5.609809 13 6 0 6.390047 -0.769169 6.335271 14 6 0 7.480781 -0.037340 5.879739 15 6 0 7.368184 0.701925 4.702540 16 6 0 6.182041 0.707270 3.997246 17 1 0 6.103740 1.308320 3.098925 18 1 0 8.224548 1.274151 4.369211 19 8 0 8.685352 0.020851 6.505821 20 6 0 8.833838 -0.711356 7.702684 21 1 0 9.850886 -0.532855 8.041992 22 1 0 8.129964 -0.367523 8.465922 23 1 0 8.690591 -1.781867 7.530931 24 1 0 6.449472 -1.358746 7.239082 25 1 0 4.369813 -1.351292 5.962276 26 1 0 2.536787 0.040370 5.411243 27 1 0 0.422265 0.037000 4.130070 28 1 0 -0.898698 0.020347 -0.071638 29 1 0 0.648636 0.891662 -0.194903 30 1 0 0.623840 -0.893896 -0.187999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410906 0.000000 3 C 2.368161 1.358806 0.000000 4 C 3.625792 2.334655 1.394629 0.000000 5 C 4.772294 3.609804 2.405193 1.380001 0.000000 6 C 5.030986 4.165754 2.809695 2.423524 1.399546 7 C 4.190933 3.678304 2.403113 2.762608 2.386560 8 C 2.800941 2.433442 1.390246 2.405551 2.772994 9 H 2.513810 2.727659 2.158131 3.394768 3.853498 10 H 4.833845 4.560931 3.378077 3.846149 3.373899 11 C 6.484289 5.645908 4.290211 3.780679 2.508506 12 C 7.432736 6.462340 5.150799 4.377186 3.029775 13 C 8.776605 7.838303 6.514704 5.751339 4.388454 14 C 9.265969 8.455275 7.099905 6.506078 5.154942 15 C 8.528933 7.854664 6.506078 6.124945 4.867830 16 C 7.155264 6.496160 5.154942 4.867830 3.699377 17 H 6.743044 6.245264 4.966750 4.927708 3.966361 18 H 9.169414 8.597852 7.272518 7.001117 5.800166 19 O 10.604527 9.811330 8.455275 7.854664 6.496160 20 C 11.490288 10.604527 9.265969 8.528933 7.155264 21 H 12.477889 11.623982 10.278029 9.570718 8.195398 22 H 11.486473 10.499848 9.189262 8.317047 6.944544 23 H 11.388601 10.518172 9.196128 8.482345 7.139580 24 H 9.535313 8.531432 7.248121 6.376864 5.042035 25 H 7.260387 6.187306 4.963745 4.034263 2.787049 26 H 5.720762 4.464217 3.382302 2.130284 1.083684 27 H 3.927532 2.519564 2.134219 1.082548 2.152102 28 H 1.086914 2.006211 3.246270 4.340557 5.599849 29 H 1.093705 2.073954 2.686783 3.985859 4.991858 30 H 1.093624 2.073806 2.689507 3.989710 4.997555 6 7 8 9 10 6 C 0.000000 7 C 1.390473 0.000000 8 C 2.430669 1.391129 0.000000 9 H 3.398261 2.138422 1.080745 0.000000 10 H 2.142339 1.083842 2.135261 2.440342 0.000000 11 C 1.480516 2.502518 3.788973 4.640458 2.711043 12 C 2.502518 3.685893 4.869775 5.778682 3.953088 13 C 3.788973 4.869775 6.141178 6.989892 4.929779 14 C 4.290211 5.150799 6.514704 7.248121 4.963745 15 C 3.780679 4.377186 5.751339 6.376864 4.034263 16 C 2.508506 3.029775 4.388454 5.042035 2.787049 17 H 2.716549 2.789423 4.044353 4.539562 2.366504 18 H 4.659161 5.066861 6.413052 6.923965 4.568092 19 O 5.645908 6.462340 7.838303 8.531432 6.187306 20 C 6.484289 7.432736 8.776605 9.535313 7.260387 21 H 7.479920 8.373284 9.736406 10.456774 8.126913 22 H 6.467569 7.559658 8.852419 9.694234 7.535838 23 H 6.473672 7.389453 8.707338 9.450693 7.215774 24 H 4.640458 5.778682 6.989892 7.869545 5.898489 25 H 2.711043 3.953088 4.929779 5.898489 4.423165 26 H 2.150120 3.372129 3.856405 4.936970 4.275373 27 H 3.410373 3.844970 3.377267 4.280094 4.928467 28 H 6.009804 5.250351 3.866026 3.591154 5.919225 29 H 5.071933 4.107734 2.779983 2.304716 4.623287 30 H 5.077477 4.111965 2.783463 2.299309 4.616839 11 12 13 14 15 11 C 0.000000 12 C 1.390473 0.000000 13 C 2.430669 1.391129 0.000000 14 C 2.809695 2.403113 1.390246 0.000000 15 C 2.423524 2.762608 2.405551 1.394629 0.000000 16 C 1.399546 2.386560 2.772994 2.405193 1.380001 17 H 2.150120 3.372129 3.856405 3.382302 2.130284 18 H 3.410373 3.844970 3.377267 2.134219 1.082548 19 O 4.165754 3.678304 2.433442 1.358806 2.334655 20 C 5.030986 4.190933 2.800941 2.368161 3.625792 21 H 6.009804 5.250351 3.866026 3.246270 4.340557 22 H 5.071933 4.107734 2.779983 2.686783 3.985859 23 H 5.077477 4.111965 2.783463 2.689507 3.989710 24 H 3.398261 2.138422 1.080745 2.158131 3.394768 25 H 2.142339 1.083842 2.135261 3.378077 3.846149 26 H 2.716549 2.789423 4.044353 4.966750 4.927708 27 H 4.659161 5.066861 6.413052 7.272518 7.001117 28 H 7.479920 8.373284 9.736406 10.278029 9.570718 29 H 6.467569 7.559658 8.852419 9.189262 8.317047 30 H 6.473672 7.389453 8.707338 9.196128 8.482345 16 17 18 19 20 16 C 0.000000 17 H 1.083684 0.000000 18 H 2.152102 2.472371 0.000000 19 O 3.609804 4.464217 2.519564 0.000000 20 C 4.772294 5.720762 3.927532 1.410906 0.000000 21 H 5.599849 6.470312 4.404494 2.006211 1.086914 22 H 4.991858 5.976511 4.414417 2.073954 1.093705 23 H 4.997555 5.990303 4.421868 2.073806 1.093624 24 H 3.853498 4.936970 4.280094 2.727659 2.513810 25 H 3.373899 4.275373 4.928467 4.560931 4.833845 26 H 3.966361 4.435951 5.912586 6.245264 6.743044 27 H 5.800166 5.912586 7.903376 8.597852 9.169414 28 H 8.195398 7.793939 10.223834 11.623982 12.477889 29 H 6.944544 6.386006 8.852789 10.499848 11.486473 30 H 7.139580 6.758915 9.123560 10.518172 11.388601 21 22 23 24 25 21 H 0.000000 22 H 1.780063 0.000000 23 H 1.779748 1.785744 0.000000 24 H 3.591154 2.304716 2.299309 0.000000 25 H 5.919225 4.623287 4.616839 2.440342 0.000000 26 H 7.793939 6.386006 6.758915 4.539562 2.366504 27 H 10.223834 8.852789 9.123560 6.923965 4.568092 28 H 13.479265 12.432100 12.369377 10.456774 8.126913 29 H 12.432100 11.513718 11.467751 9.694234 7.535838 30 H 12.369377 11.467751 11.200127 9.450693 7.215774 26 27 28 29 30 26 H 0.000000 27 H 2.472371 0.000000 28 H 6.470312 4.404494 0.000000 29 H 5.976511 4.414417 1.780063 0.000000 30 H 5.990303 4.421868 1.779748 1.785744 0.000000 Stoichiometry C14H14O2 Framework group C2[X(C14H14O2)] Deg. of freedom 43 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530968 5.720555 0.296893 2 8 0 0.530968 4.876845 -0.091825 3 6 0 0.312921 3.536134 -0.055726 4 6 0 1.382263 2.732780 -0.450846 5 6 0 1.255162 1.358645 -0.450284 6 6 0 0.065018 0.737397 -0.054890 7 6 0 -0.989238 1.554946 0.336992 8 6 0 -0.880028 2.941780 0.339746 9 1 0 -1.723186 3.537381 0.659672 10 1 0 -1.915916 1.104701 0.673537 11 6 0 -0.065018 -0.737397 -0.054890 12 6 0 0.989238 -1.554946 0.336992 13 6 0 0.880028 -2.941780 0.339746 14 6 0 -0.312921 -3.536134 -0.055726 15 6 0 -1.382263 -2.732780 -0.450846 16 6 0 -1.255162 -1.358645 -0.450284 17 1 0 -2.087124 -0.750552 -0.785595 18 1 0 -2.299557 -3.213701 -0.765801 19 8 0 -0.530968 -4.876845 -0.091825 20 6 0 0.530968 -5.720555 0.296893 21 1 0 0.161400 -6.737700 0.195805 22 1 0 1.401556 -5.583643 -0.350813 23 1 0 0.818452 -5.539932 1.336480 24 1 0 1.723186 -3.537381 0.659672 25 1 0 1.915916 -1.104701 0.673537 26 1 0 2.087124 0.750552 -0.785595 27 1 0 2.299557 3.213701 -0.765801 28 1 0 -0.161400 6.737700 0.195805 29 1 0 -1.401556 5.583643 -0.350813 30 1 0 -0.818452 5.539932 1.336480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4385852 0.1913445 0.1807090 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 274 symmetry adapted cartesian basis functions of B symmetry. There are 258 symmetry adapted basis functions of A symmetry. There are 258 symmetry adapted basis functions of B symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 988.8327596817 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.02D-06 NBF= 258 258 NBsUse= 513 1.00D-06 EigRej= 7.81D-07 NBFU= 256 257 Initial guess from the checkpoint file: "/scratch/webmo-13362/124460/Gau-15721.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000045 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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(RM062X) = -692.263294659 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0038 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 0.000007724 -0.000004699 -0.000029677 2 8 -0.000038113 -0.000004869 0.000014429 3 6 0.000041606 0.000018722 -0.000000430 4 6 0.000009312 -0.000006548 0.000023898 5 6 -0.000022359 -0.000002570 0.000005808 6 6 -0.000002855 0.000004356 -0.000046418 7 6 0.000014701 -0.000002170 0.000035264 8 6 -0.000025894 -0.000007095 0.000002071 9 1 0.000000526 0.000000217 0.000000093 10 1 -0.000003358 0.000001301 -0.000001575 11 6 0.000005453 -0.000019873 0.000041917 12 6 -0.000016387 0.000012234 -0.000032345 13 6 0.000026544 0.000003214 -0.000003196 14 6 -0.000045108 0.000002193 0.000006496 15 6 -0.000008958 0.000004433 -0.000024511 16 6 0.000021498 0.000007710 -0.000004317 17 1 -0.000005664 -0.000004085 0.000001155 18 1 -0.000002786 -0.000002530 0.000000163 19 8 0.000036397 0.000015116 -0.000011457 20 6 -0.000003328 -0.000021556 0.000022062 21 1 0.000003484 0.000003741 -0.000005134 22 1 0.000003371 0.000003011 -0.000004046 23 1 0.000002799 0.000002910 -0.000004646 24 1 -0.000000573 0.000000064 -0.000000012 25 1 0.000002934 0.000001228 0.000002309 26 1 0.000006508 -0.000000953 -0.000002616 27 1 0.000003393 -0.000001096 -0.000001215 28 1 -0.000003986 -0.000000740 0.000006004 29 1 -0.000003754 -0.000000721 0.000004710 30 1 -0.000003129 -0.000000943 0.000005216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046418 RMS 0.000015310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032104 RMS 0.000007490 Search for a local minimum. Step number 9 out of a maximum of 153 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 8 9 DE= -3.28D-06 DEPred=-3.31D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 7.1352D-01 4.6391D-02 Trust test= 9.91D-01 RLast= 1.55D-02 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00366 0.00369 0.00369 0.00646 0.01259 Eigenvalues --- 0.01270 0.01510 0.01513 0.01575 0.01762 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01766 0.01766 Eigenvalues --- 0.01777 0.01911 0.02164 0.09669 0.09754 Eigenvalues --- 0.10257 0.10261 0.13578 0.14886 0.15994 Eigenvalues --- 0.15995 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16093 0.16286 0.16532 Eigenvalues --- 0.16756 0.21662 0.22000 0.22247 0.22960 Eigenvalues --- 0.23231 0.23425 0.24000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25538 0.29176 0.31144 0.32377 Eigenvalues --- 0.32377 0.33070 0.34491 0.34665 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34842 0.34874 0.34950 Eigenvalues --- 0.35132 0.36523 0.37900 0.38185 0.38708 Eigenvalues --- 0.39259 0.41269 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.43566 0.51920 0.58677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.59575156D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95867 0.01220 0.00278 0.01790 0.00844 Iteration 1 RMS(Cart)= 0.00036155 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.25D-11 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66623 0.00002 0.00000 0.00008 0.00008 2.66631 R2 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R3 2.06680 0.00000 0.00000 -0.00001 -0.00001 2.06680 R4 2.06665 0.00000 0.00000 -0.00001 -0.00001 2.06664 R5 2.56777 0.00003 0.00004 0.00006 0.00010 2.56787 R6 2.63547 0.00001 0.00000 0.00003 0.00003 2.63550 R7 2.62718 -0.00001 0.00002 -0.00005 -0.00004 2.62715 R8 2.60782 -0.00001 0.00000 -0.00004 -0.00004 2.60779 R9 2.04572 0.00000 0.00000 -0.00001 -0.00001 2.04571 R10 2.64476 0.00001 -0.00001 0.00004 0.00003 2.64479 R11 2.04787 0.00000 0.00000 -0.00001 -0.00001 2.04785 R12 2.62761 -0.00003 0.00000 -0.00007 -0.00007 2.62754 R13 2.79777 0.00001 -0.00001 0.00004 0.00003 2.79780 R14 2.62885 0.00001 -0.00001 0.00005 0.00003 2.62889 R15 2.04817 0.00000 0.00000 0.00000 0.00000 2.04816 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.62761 -0.00003 0.00000 -0.00007 -0.00007 2.62754 R18 2.64476 0.00001 -0.00001 0.00004 0.00003 2.64479 R19 2.62885 0.00001 -0.00001 0.00005 0.00003 2.62889 R20 2.04817 0.00000 0.00000 0.00000 0.00000 2.04816 R21 2.62718 -0.00001 0.00002 -0.00005 -0.00004 2.62715 R22 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R23 2.63547 0.00001 0.00000 0.00003 0.00003 2.63550 R24 2.56777 0.00003 0.00004 0.00006 0.00010 2.56787 R25 2.60782 -0.00001 0.00000 -0.00004 -0.00004 2.60779 R26 2.04572 0.00000 0.00000 -0.00001 -0.00001 2.04571 R27 2.04787 0.00000 0.00000 -0.00001 -0.00001 2.04785 R28 2.66623 0.00002 0.00000 0.00008 0.00008 2.66631 R29 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R30 2.06680 0.00000 0.00000 -0.00001 -0.00001 2.06680 R31 2.06665 0.00000 0.00000 -0.00001 -0.00001 2.06664 A1 1.85258 0.00000 -0.00001 -0.00003 -0.00003 1.85254 A2 1.94024 0.00000 0.00001 -0.00002 -0.00001 1.94023 A3 1.94012 0.00000 0.00001 -0.00003 -0.00002 1.94010 A4 1.90998 0.00000 -0.00001 0.00002 0.00001 1.90999 A5 1.90959 0.00000 -0.00001 0.00003 0.00002 1.90961 A6 1.91031 0.00000 0.00000 0.00004 0.00003 1.91034 A7 2.05097 -0.00002 0.00000 -0.00006 -0.00006 2.05090 A8 2.02394 0.00001 0.00003 -0.00002 0.00001 2.02395 A9 2.17375 -0.00001 -0.00002 0.00000 -0.00001 2.17374 A10 2.08549 0.00000 -0.00001 0.00002 0.00001 2.08550 A11 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A12 2.06716 0.00000 0.00001 -0.00002 -0.00001 2.06715 A13 2.11826 0.00000 -0.00001 0.00003 0.00002 2.11828 A14 2.11817 0.00000 0.00000 -0.00001 -0.00001 2.11816 A15 2.08050 0.00001 0.00000 0.00003 0.00003 2.08053 A16 2.08424 0.00000 0.00000 -0.00003 -0.00003 2.08421 A17 2.05261 0.00001 0.00001 0.00002 0.00002 2.05263 A18 2.11398 -0.00001 0.00001 -0.00005 -0.00004 2.11394 A19 2.11659 0.00000 -0.00002 0.00003 0.00002 2.11661 A20 2.12608 0.00000 0.00000 -0.00001 -0.00001 2.12607 A21 2.08463 0.00000 -0.00002 0.00005 0.00004 2.08466 A22 2.07218 0.00000 0.00002 -0.00005 -0.00002 2.07216 A23 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A24 2.11536 0.00000 -0.00001 0.00004 0.00002 2.11539 A25 2.08144 0.00000 0.00001 -0.00003 -0.00002 2.08142 A26 2.11659 0.00000 -0.00002 0.00003 0.00002 2.11661 A27 2.11398 -0.00001 0.00001 -0.00005 -0.00004 2.11394 A28 2.05261 0.00001 0.00001 0.00002 0.00002 2.05263 A29 2.12608 0.00000 0.00000 -0.00001 -0.00001 2.12607 A30 2.08463 0.00000 -0.00002 0.00005 0.00004 2.08466 A31 2.07218 0.00000 0.00002 -0.00005 -0.00002 2.07216 A32 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A33 2.08144 0.00000 0.00001 -0.00003 -0.00002 2.08142 A34 2.11536 0.00000 -0.00001 0.00004 0.00002 2.11539 A35 2.08549 0.00000 -0.00001 0.00002 0.00001 2.08550 A36 2.17375 -0.00001 -0.00002 0.00000 -0.00001 2.17374 A37 2.02394 0.00001 0.00003 -0.00002 0.00001 2.02395 A38 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A39 2.06716 0.00000 0.00001 -0.00002 -0.00001 2.06715 A40 2.11826 0.00000 -0.00001 0.00003 0.00002 2.11828 A41 2.11817 0.00000 0.00000 -0.00001 -0.00001 2.11816 A42 2.08424 0.00000 0.00000 -0.00003 -0.00003 2.08421 A43 2.08050 0.00001 0.00000 0.00003 0.00003 2.08053 A44 2.05097 -0.00002 0.00000 -0.00006 -0.00006 2.05090 A45 1.85258 0.00000 -0.00001 -0.00003 -0.00003 1.85254 A46 1.94024 0.00000 0.00001 -0.00002 -0.00001 1.94023 A47 1.94012 0.00000 0.00001 -0.00003 -0.00002 1.94010 A48 1.90998 0.00000 -0.00001 0.00002 0.00001 1.90999 A49 1.90959 0.00000 -0.00001 0.00003 0.00002 1.90961 A50 1.91031 0.00000 0.00000 0.00004 0.00003 1.91034 D1 -3.13828 0.00000 0.00005 -0.00027 -0.00021 -3.13849 D2 -1.06279 0.00000 0.00005 -0.00028 -0.00023 -1.06302 D3 1.06996 0.00000 0.00006 -0.00027 -0.00021 1.06975 D4 3.13780 0.00001 0.00003 0.00055 0.00058 3.13839 D5 -0.00275 0.00000 0.00003 0.00017 0.00020 -0.00255 D6 -3.13925 0.00000 0.00001 -0.00020 -0.00020 -3.13944 D7 -0.01051 0.00000 0.00000 -0.00021 -0.00020 -0.01072 D8 0.00136 0.00000 0.00001 0.00016 0.00017 0.00153 D9 3.13009 0.00000 0.00001 0.00015 0.00016 3.13025 D10 -3.14146 0.00000 0.00000 0.00023 0.00023 -3.14123 D11 -0.01081 0.00000 0.00000 0.00025 0.00025 -0.01057 D12 0.00121 0.00000 0.00000 -0.00017 -0.00017 0.00104 D13 3.13186 0.00000 0.00000 -0.00015 -0.00015 3.13171 D14 -0.00275 0.00000 0.00000 -0.00004 -0.00005 -0.00280 D15 3.11319 0.00000 0.00000 -0.00005 -0.00004 3.11315 D16 -3.13110 0.00000 0.00000 -0.00003 -0.00003 -3.13114 D17 -0.01516 0.00000 0.00000 -0.00004 -0.00003 -0.01519 D18 0.00149 0.00000 0.00000 -0.00007 -0.00007 0.00142 D19 -3.14039 0.00000 0.00000 0.00003 0.00003 -3.14036 D20 -3.11440 0.00000 -0.00001 -0.00006 -0.00007 -3.11447 D21 0.02691 0.00000 -0.00001 0.00003 0.00002 0.02693 D22 0.00115 0.00000 0.00000 0.00006 0.00007 0.00121 D23 -3.11392 0.00000 -0.00001 0.00009 0.00007 -3.11385 D24 -3.14016 0.00000 0.00000 -0.00003 -0.00003 -3.14019 D25 0.02795 0.00000 -0.00002 -0.00001 -0.00003 0.02793 D26 0.67235 0.00000 -0.00026 0.00002 -0.00024 0.67211 D27 -2.46895 0.00000 -0.00026 -0.00008 -0.00034 -2.46929 D28 -2.46954 0.00000 -0.00026 0.00012 -0.00014 -2.46967 D29 0.67235 0.00000 -0.00026 0.00002 -0.00024 0.67211 D30 -0.00250 0.00000 0.00000 0.00005 0.00005 -0.00245 D31 -3.13336 0.00000 -0.00001 0.00004 0.00003 -3.13333 D32 3.11276 0.00000 0.00002 0.00003 0.00005 3.11281 D33 -0.01810 0.00000 0.00001 0.00002 0.00003 -0.01808 D34 -3.14016 0.00000 0.00000 -0.00003 -0.00003 -3.14019 D35 0.02795 0.00000 -0.00002 -0.00001 -0.00003 0.02793 D36 0.00115 0.00000 0.00000 0.00006 0.00007 0.00121 D37 -3.11392 0.00000 -0.00001 0.00009 0.00007 -3.11385 D38 -3.14039 0.00000 0.00000 0.00003 0.00003 -3.14036 D39 0.02691 0.00000 -0.00001 0.00003 0.00002 0.02693 D40 0.00149 0.00000 0.00000 -0.00007 -0.00007 0.00142 D41 -3.11440 0.00000 -0.00001 -0.00006 -0.00007 -3.11447 D42 -0.00250 0.00000 0.00000 0.00005 0.00005 -0.00245 D43 -3.13336 0.00000 -0.00001 0.00004 0.00003 -3.13333 D44 3.11276 0.00000 0.00002 0.00003 0.00005 3.11281 D45 -0.01810 0.00000 0.00001 0.00002 0.00003 -0.01808 D46 0.00121 0.00000 0.00000 -0.00017 -0.00017 0.00104 D47 -3.14146 0.00000 0.00000 0.00023 0.00023 -3.14123 D48 3.13186 0.00000 0.00000 -0.00015 -0.00015 3.13171 D49 -0.01081 0.00000 0.00000 0.00025 0.00025 -0.01057 D50 0.00136 0.00000 0.00001 0.00016 0.00017 0.00153 D51 3.13009 0.00000 0.00001 0.00015 0.00016 3.13025 D52 -3.13925 0.00000 0.00001 -0.00020 -0.00020 -3.13944 D53 -0.01051 0.00000 0.00000 -0.00021 -0.00020 -0.01072 D54 -0.00275 0.00000 0.00003 0.00017 0.00020 -0.00255 D55 3.13780 0.00001 0.00003 0.00055 0.00058 3.13839 D56 -0.00275 0.00000 0.00000 -0.00004 -0.00005 -0.00280 D57 3.11319 0.00000 0.00000 -0.00005 -0.00004 3.11315 D58 -3.13110 0.00000 0.00000 -0.00003 -0.00003 -3.13114 D59 -0.01516 0.00000 0.00000 -0.00004 -0.00003 -0.01519 D60 -3.13828 0.00000 0.00005 -0.00027 -0.00021 -3.13849 D61 -1.06279 0.00000 0.00005 -0.00028 -0.00023 -1.06302 D62 1.06996 0.00000 0.00006 -0.00027 -0.00021 1.06975 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001558 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-2.281510D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4109 -DE/DX = 0.0 ! ! R2 R(1,28) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3588 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3946 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3902 -DE/DX = 0.0 ! ! R8 R(4,5) 1.38 -DE/DX = 0.0 ! ! R9 R(4,27) 1.0825 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3995 -DE/DX = 0.0 ! ! R11 R(5,26) 1.0837 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3905 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4805 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3911 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3905 -DE/DX = 0.0 ! ! R18 R(11,16) 1.3995 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3911 -DE/DX = 0.0 ! ! R20 R(12,25) 1.0838 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3902 -DE/DX = 0.0 ! ! R22 R(13,24) 1.0807 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3946 -DE/DX = 0.0 ! ! R24 R(14,19) 1.3588 -DE/DX = 0.0 ! ! R25 R(15,16) 1.38 -DE/DX = 0.0 ! ! R26 R(15,18) 1.0825 -DE/DX = 0.0 ! ! R27 R(16,17) 1.0837 -DE/DX = 0.0 ! ! R28 R(19,20) 1.4109 -DE/DX = 0.0 ! ! R29 R(20,21) 1.0869 -DE/DX = 0.0 ! ! R30 R(20,22) 1.0937 -DE/DX = 0.0 ! ! R31 R(20,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,28) 106.1448 -DE/DX = 0.0 ! ! A2 A(2,1,29) 111.1678 -DE/DX = 0.0 ! ! A3 A(2,1,30) 111.1608 -DE/DX = 0.0 ! ! A4 A(28,1,29) 109.4339 -DE/DX = 0.0 ! ! A5 A(28,1,30) 109.4114 -DE/DX = 0.0 ! ! A6 A(29,1,30) 109.4528 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.5117 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.9633 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.5467 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.4899 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.1887 -DE/DX = 0.0 ! ! A12 A(3,4,27) 118.4398 -DE/DX = 0.0 ! ! A13 A(5,4,27) 121.3673 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.362 -DE/DX = 0.0 ! ! A15 A(4,5,26) 119.2036 -DE/DX = 0.0 ! ! A16 A(6,5,26) 119.4183 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.6058 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.1223 -DE/DX = 0.0 ! ! A19 A(7,6,11) 121.2718 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.8154 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.4404 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.7272 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.5378 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.2014 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.2578 -DE/DX = 0.0 ! ! A26 A(6,11,12) 121.2718 -DE/DX = 0.0 ! ! A27 A(6,11,16) 121.1223 -DE/DX = 0.0 ! ! A28 A(12,11,16) 117.6058 -DE/DX = 0.0 ! ! A29 A(11,12,13) 121.8154 -DE/DX = 0.0 ! ! A30 A(11,12,25) 119.4404 -DE/DX = 0.0 ! ! A31 A(13,12,25) 118.7272 -DE/DX = 0.0 ! ! A32 A(12,13,14) 119.5378 -DE/DX = 0.0 ! ! A33 A(12,13,24) 119.2578 -DE/DX = 0.0 ! ! A34 A(14,13,24) 121.2014 -DE/DX = 0.0 ! ! A35 A(13,14,15) 119.4899 -DE/DX = 0.0 ! ! A36 A(13,14,19) 124.5467 -DE/DX = 0.0 ! ! A37 A(15,14,19) 115.9633 -DE/DX = 0.0 ! ! A38 A(14,15,16) 120.1887 -DE/DX = 0.0 ! ! A39 A(14,15,18) 118.4398 -DE/DX = 0.0 ! ! A40 A(16,15,18) 121.3673 -DE/DX = 0.0 ! ! A41 A(11,16,15) 121.362 -DE/DX = 0.0 ! ! A42 A(11,16,17) 119.4183 -DE/DX = 0.0 ! ! A43 A(15,16,17) 119.2036 -DE/DX = 0.0 ! ! A44 A(14,19,20) 117.5117 -DE/DX = 0.0 ! ! A45 A(19,20,21) 106.1448 -DE/DX = 0.0 ! ! A46 A(19,20,22) 111.1678 -DE/DX = 0.0 ! ! A47 A(19,20,23) 111.1608 -DE/DX = 0.0 ! ! A48 A(21,20,22) 109.4339 -DE/DX = 0.0 ! ! A49 A(21,20,23) 109.4114 -DE/DX = 0.0 ! ! A50 A(22,20,23) 109.4528 -DE/DX = 0.0 ! ! D1 D(28,1,2,3) -179.8102 -DE/DX = 0.0 ! ! D2 D(29,1,2,3) -60.8934 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 61.304 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 179.7828 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -0.1574 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.8656 -DE/DX = 0.0 ! ! D7 D(2,3,4,27) -0.6024 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0779 -DE/DX = 0.0 ! ! D9 D(8,3,4,27) 179.3411 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9922 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.6196 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0694 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.4421 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.1578 -DE/DX = 0.0 ! ! D15 D(3,4,5,26) 178.3727 -DE/DX = 0.0 ! ! D16 D(27,4,5,6) -179.3989 -DE/DX = 0.0 ! ! D17 D(27,4,5,26) -0.8685 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0853 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.9308 -DE/DX = 0.0 ! ! D20 D(26,5,6,7) -178.442 -DE/DX = 0.0 ! ! D21 D(26,5,6,11) 1.5418 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0658 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -178.4146 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.918 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 1.6016 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 38.5228 -DE/DX = 0.0 ! ! D27 D(5,6,11,16) -141.4604 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -141.494 -DE/DX = 0.0 ! ! D29 D(7,6,11,16) 38.5228 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) -0.1431 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.5281 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 178.3478 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) -1.0372 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) -179.918 -DE/DX = 0.0 ! ! D35 D(6,11,12,25) 1.6016 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) 0.0658 -DE/DX = 0.0 ! ! D37 D(16,11,12,25) -178.4146 -DE/DX = 0.0 ! ! D38 D(6,11,16,15) -179.9308 -DE/DX = 0.0 ! ! D39 D(6,11,16,17) 1.5418 -DE/DX = 0.0 ! ! D40 D(12,11,16,15) 0.0853 -DE/DX = 0.0 ! ! D41 D(12,11,16,17) -178.442 -DE/DX = 0.0 ! ! D42 D(11,12,13,14) -0.1431 -DE/DX = 0.0 ! ! D43 D(11,12,13,24) -179.5281 -DE/DX = 0.0 ! ! D44 D(25,12,13,14) 178.3478 -DE/DX = 0.0 ! ! D45 D(25,12,13,24) -1.0372 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 0.0694 -DE/DX = 0.0 ! ! D47 D(12,13,14,19) -179.9922 -DE/DX = 0.0 ! ! D48 D(24,13,14,15) 179.4421 -DE/DX = 0.0 ! ! D49 D(24,13,14,19) -0.6196 -DE/DX = 0.0 ! ! D50 D(13,14,15,16) 0.0779 -DE/DX = 0.0 ! ! D51 D(13,14,15,18) 179.3411 -DE/DX = 0.0 ! ! D52 D(19,14,15,16) -179.8656 -DE/DX = 0.0 ! ! D53 D(19,14,15,18) -0.6024 -DE/DX = 0.0 ! ! D54 D(13,14,19,20) -0.1574 -DE/DX = 0.0 ! ! D55 D(15,14,19,20) 179.7828 -DE/DX = 0.0 ! ! D56 D(14,15,16,11) -0.1578 -DE/DX = 0.0 ! ! D57 D(14,15,16,17) 178.3727 -DE/DX = 0.0 ! ! D58 D(18,15,16,11) -179.3989 -DE/DX = 0.0 ! ! D59 D(18,15,16,17) -0.8685 -DE/DX = 0.0 ! ! D60 D(14,19,20,21) -179.8102 -DE/DX = 0.0 ! ! D61 D(14,19,20,22) -60.8934 -DE/DX = 0.0 ! ! D62 D(14,19,20,23) 61.304 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150453 0.007139 0.212068 2 8 0 0.175495 0.012124 1.622743 3 6 0 1.391529 0.001855 2.228969 4 6 0 1.378649 0.011923 3.623502 5 6 0 2.564970 0.005511 4.328486 6 6 0 3.801519 -0.014374 3.673292 7 6 0 3.793879 -0.025661 2.282886 8 6 0 2.607853 -0.016319 1.555910 9 1 0 2.650027 -0.033471 0.476125 10 1 0 4.734089 -0.067220 1.745305 11 6 0 5.071057 -0.022697 4.434956 12 6 0 5.203146 -0.754603 5.609809 13 6 0 6.390047 -0.769169 6.335271 14 6 0 7.480781 -0.037340 5.879739 15 6 0 7.368184 0.701925 4.702540 16 6 0 6.182041 0.707270 3.997246 17 1 0 6.103740 1.308320 3.098925 18 1 0 8.224548 1.274151 4.369211 19 8 0 8.685352 0.020851 6.505821 20 6 0 8.833838 -0.711356 7.702684 21 1 0 9.850886 -0.532855 8.041992 22 1 0 8.129964 -0.367523 8.465922 23 1 0 8.690591 -1.781867 7.530931 24 1 0 6.449472 -1.358746 7.239082 25 1 0 4.369813 -1.351292 5.962276 26 1 0 2.536787 0.040370 5.411243 27 1 0 0.422265 0.037000 4.130070 28 1 0 -0.898698 0.020347 -0.071638 29 1 0 0.648636 0.891662 -0.194903 30 1 0 0.623840 -0.893896 -0.187999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410906 0.000000 3 C 2.368161 1.358806 0.000000 4 C 3.625792 2.334655 1.394629 0.000000 5 C 4.772294 3.609804 2.405193 1.380001 0.000000 6 C 5.030986 4.165754 2.809695 2.423524 1.399546 7 C 4.190933 3.678304 2.403113 2.762608 2.386560 8 C 2.800941 2.433442 1.390246 2.405551 2.772994 9 H 2.513810 2.727659 2.158131 3.394768 3.853498 10 H 4.833845 4.560931 3.378077 3.846149 3.373899 11 C 6.484289 5.645908 4.290211 3.780679 2.508506 12 C 7.432736 6.462340 5.150799 4.377186 3.029775 13 C 8.776605 7.838303 6.514704 5.751339 4.388454 14 C 9.265969 8.455275 7.099905 6.506078 5.154942 15 C 8.528933 7.854664 6.506078 6.124945 4.867830 16 C 7.155264 6.496160 5.154942 4.867830 3.699377 17 H 6.743044 6.245264 4.966750 4.927708 3.966361 18 H 9.169414 8.597852 7.272518 7.001117 5.800166 19 O 10.604527 9.811330 8.455275 7.854664 6.496160 20 C 11.490288 10.604527 9.265969 8.528933 7.155264 21 H 12.477889 11.623982 10.278029 9.570718 8.195398 22 H 11.486473 10.499848 9.189262 8.317047 6.944544 23 H 11.388601 10.518172 9.196128 8.482345 7.139580 24 H 9.535313 8.531432 7.248121 6.376864 5.042035 25 H 7.260387 6.187306 4.963745 4.034263 2.787049 26 H 5.720762 4.464217 3.382302 2.130284 1.083684 27 H 3.927532 2.519564 2.134219 1.082548 2.152102 28 H 1.086914 2.006211 3.246270 4.340557 5.599849 29 H 1.093705 2.073954 2.686783 3.985859 4.991858 30 H 1.093624 2.073806 2.689507 3.989710 4.997555 6 7 8 9 10 6 C 0.000000 7 C 1.390473 0.000000 8 C 2.430669 1.391129 0.000000 9 H 3.398261 2.138422 1.080745 0.000000 10 H 2.142339 1.083842 2.135261 2.440342 0.000000 11 C 1.480516 2.502518 3.788973 4.640458 2.711043 12 C 2.502518 3.685893 4.869775 5.778682 3.953088 13 C 3.788973 4.869775 6.141178 6.989892 4.929779 14 C 4.290211 5.150799 6.514704 7.248121 4.963745 15 C 3.780679 4.377186 5.751339 6.376864 4.034263 16 C 2.508506 3.029775 4.388454 5.042035 2.787049 17 H 2.716549 2.789423 4.044353 4.539562 2.366504 18 H 4.659161 5.066861 6.413052 6.923965 4.568092 19 O 5.645908 6.462340 7.838303 8.531432 6.187306 20 C 6.484289 7.432736 8.776605 9.535313 7.260387 21 H 7.479920 8.373284 9.736406 10.456774 8.126913 22 H 6.467569 7.559658 8.852419 9.694234 7.535838 23 H 6.473672 7.389453 8.707338 9.450693 7.215774 24 H 4.640458 5.778682 6.989892 7.869545 5.898489 25 H 2.711043 3.953088 4.929779 5.898489 4.423165 26 H 2.150120 3.372129 3.856405 4.936970 4.275373 27 H 3.410373 3.844970 3.377267 4.280094 4.928467 28 H 6.009804 5.250351 3.866026 3.591154 5.919225 29 H 5.071933 4.107734 2.779983 2.304716 4.623287 30 H 5.077477 4.111965 2.783463 2.299309 4.616839 11 12 13 14 15 11 C 0.000000 12 C 1.390473 0.000000 13 C 2.430669 1.391129 0.000000 14 C 2.809695 2.403113 1.390246 0.000000 15 C 2.423524 2.762608 2.405551 1.394629 0.000000 16 C 1.399546 2.386560 2.772994 2.405193 1.380001 17 H 2.150120 3.372129 3.856405 3.382302 2.130284 18 H 3.410373 3.844970 3.377267 2.134219 1.082548 19 O 4.165754 3.678304 2.433442 1.358806 2.334655 20 C 5.030986 4.190933 2.800941 2.368161 3.625792 21 H 6.009804 5.250351 3.866026 3.246270 4.340557 22 H 5.071933 4.107734 2.779983 2.686783 3.985859 23 H 5.077477 4.111965 2.783463 2.689507 3.989710 24 H 3.398261 2.138422 1.080745 2.158131 3.394768 25 H 2.142339 1.083842 2.135261 3.378077 3.846149 26 H 2.716549 2.789423 4.044353 4.966750 4.927708 27 H 4.659161 5.066861 6.413052 7.272518 7.001117 28 H 7.479920 8.373284 9.736406 10.278029 9.570718 29 H 6.467569 7.559658 8.852419 9.189262 8.317047 30 H 6.473672 7.389453 8.707338 9.196128 8.482345 16 17 18 19 20 16 C 0.000000 17 H 1.083684 0.000000 18 H 2.152102 2.472371 0.000000 19 O 3.609804 4.464217 2.519564 0.000000 20 C 4.772294 5.720762 3.927532 1.410906 0.000000 21 H 5.599849 6.470312 4.404494 2.006211 1.086914 22 H 4.991858 5.976511 4.414417 2.073954 1.093705 23 H 4.997555 5.990303 4.421868 2.073806 1.093624 24 H 3.853498 4.936970 4.280094 2.727659 2.513810 25 H 3.373899 4.275373 4.928467 4.560931 4.833845 26 H 3.966361 4.435951 5.912586 6.245264 6.743044 27 H 5.800166 5.912586 7.903376 8.597852 9.169414 28 H 8.195398 7.793939 10.223834 11.623982 12.477889 29 H 6.944544 6.386006 8.852789 10.499848 11.486473 30 H 7.139580 6.758915 9.123560 10.518172 11.388601 21 22 23 24 25 21 H 0.000000 22 H 1.780063 0.000000 23 H 1.779748 1.785744 0.000000 24 H 3.591154 2.304716 2.299309 0.000000 25 H 5.919225 4.623287 4.616839 2.440342 0.000000 26 H 7.793939 6.386006 6.758915 4.539562 2.366504 27 H 10.223834 8.852789 9.123560 6.923965 4.568092 28 H 13.479265 12.432100 12.369377 10.456774 8.126913 29 H 12.432100 11.513718 11.467751 9.694234 7.535838 30 H 12.369377 11.467751 11.200127 9.450693 7.215774 26 27 28 29 30 26 H 0.000000 27 H 2.472371 0.000000 28 H 6.470312 4.404494 0.000000 29 H 5.976511 4.414417 1.780063 0.000000 30 H 5.990303 4.421868 1.779748 1.785744 0.000000 Stoichiometry C14H14O2 Framework group C2[X(C14H14O2)] Deg. of freedom 43 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530968 5.720555 0.296893 2 8 0 0.530968 4.876845 -0.091825 3 6 0 0.312921 3.536134 -0.055726 4 6 0 1.382263 2.732780 -0.450846 5 6 0 1.255162 1.358645 -0.450284 6 6 0 0.065018 0.737397 -0.054890 7 6 0 -0.989238 1.554946 0.336992 8 6 0 -0.880028 2.941780 0.339746 9 1 0 -1.723186 3.537381 0.659672 10 1 0 -1.915916 1.104701 0.673537 11 6 0 -0.065018 -0.737397 -0.054890 12 6 0 0.989238 -1.554946 0.336992 13 6 0 0.880028 -2.941780 0.339746 14 6 0 -0.312921 -3.536134 -0.055726 15 6 0 -1.382263 -2.732780 -0.450846 16 6 0 -1.255162 -1.358645 -0.450284 17 1 0 -2.087124 -0.750552 -0.785595 18 1 0 -2.299557 -3.213701 -0.765801 19 8 0 -0.530968 -4.876845 -0.091825 20 6 0 0.530968 -5.720555 0.296893 21 1 0 0.161400 -6.737700 0.195805 22 1 0 1.401556 -5.583643 -0.350813 23 1 0 0.818452 -5.539932 1.336480 24 1 0 1.723186 -3.537381 0.659672 25 1 0 1.915916 -1.104701 0.673537 26 1 0 2.087124 0.750552 -0.785595 27 1 0 2.299557 3.213701 -0.765801 28 1 0 -0.161400 6.737700 0.195805 29 1 0 -1.401556 5.583643 -0.350813 30 1 0 -0.818452 5.539932 1.336480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4385852 0.1913445 0.1807090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.65526 -19.65526 -10.60193 -10.60193 -10.59103 Alpha occ. eigenvalues -- -10.59103 -10.54476 -10.54431 -10.54267 -10.54265 Alpha occ. eigenvalues -- -10.54171 -10.54170 -10.54048 -10.54048 -10.53645 Alpha occ. eigenvalues -- -10.53645 -1.19579 -1.19578 -0.97608 -0.95331 Alpha occ. eigenvalues -- -0.88082 -0.85482 -0.84611 -0.83729 -0.80208 Alpha occ. eigenvalues -- -0.77384 -0.70986 -0.69599 -0.68190 -0.65650 Alpha occ. eigenvalues -- -0.62165 -0.61049 -0.57173 -0.57033 -0.55339 Alpha occ. eigenvalues -- -0.55301 -0.55060 -0.52327 -0.51618 -0.49890 Alpha occ. eigenvalues -- -0.48937 -0.48862 -0.47965 -0.47628 -0.45520 Alpha occ. eigenvalues -- -0.44768 -0.43339 -0.42774 -0.41052 -0.40495 Alpha occ. eigenvalues -- -0.39739 -0.38566 -0.38281 -0.31058 -0.31017 Alpha occ. eigenvalues -- -0.29912 -0.25150 Alpha virt. eigenvalues -- 0.00763 0.00899 0.01325 0.01473 0.01974 Alpha virt. eigenvalues -- 0.02391 0.02528 0.03281 0.04095 0.04259 Alpha virt. eigenvalues -- 0.04517 0.04857 0.05421 0.05937 0.06313 Alpha virt. eigenvalues -- 0.06322 0.06408 0.07241 0.07734 0.09348 Alpha virt. eigenvalues -- 0.09439 0.09707 0.10621 0.11069 0.11902 Alpha virt. eigenvalues -- 0.12015 0.12246 0.12506 0.13426 0.14058 Alpha virt. eigenvalues -- 0.14120 0.14892 0.15087 0.15625 0.15956 Alpha virt. eigenvalues -- 0.16950 0.16985 0.17598 0.18093 0.18517 Alpha virt. eigenvalues -- 0.18971 0.19099 0.19305 0.20394 0.20512 Alpha virt. eigenvalues -- 0.21150 0.21589 0.21767 0.22172 0.22330 Alpha virt. eigenvalues -- 0.22566 0.22700 0.23345 0.23440 0.23763 Alpha virt. eigenvalues -- 0.23896 0.24104 0.24388 0.24848 0.25284 Alpha virt. eigenvalues -- 0.25837 0.26175 0.26603 0.26841 0.27422 Alpha virt. eigenvalues -- 0.27781 0.28247 0.28702 0.28987 0.29459 Alpha virt. eigenvalues -- 0.29619 0.30397 0.31378 0.31592 0.31707 Alpha virt. eigenvalues -- 0.32482 0.32851 0.33487 0.33912 0.34596 Alpha virt. eigenvalues -- 0.34986 0.35265 0.35822 0.36698 0.38233 Alpha virt. eigenvalues -- 0.38677 0.39784 0.39954 0.40706 0.40870 Alpha virt. eigenvalues -- 0.43326 0.43375 0.45073 0.45880 0.46475 Alpha virt. eigenvalues -- 0.47101 0.51163 0.51880 0.52155 0.54109 Alpha virt. eigenvalues -- 0.54249 0.54984 0.55065 0.55617 0.56345 Alpha virt. eigenvalues -- 0.56399 0.57279 0.57791 0.58014 0.58292 Alpha virt. eigenvalues -- 0.59579 0.59626 0.60462 0.60911 0.61616 Alpha virt. eigenvalues -- 0.63034 0.63542 0.63788 0.64586 0.64892 Alpha virt. eigenvalues -- 0.65095 0.65729 0.66437 0.67238 0.67369 Alpha virt. eigenvalues -- 0.68067 0.68297 0.68874 0.69430 0.69916 Alpha virt. eigenvalues -- 0.70305 0.70439 0.71207 0.72102 0.73465 Alpha virt. eigenvalues -- 0.73854 0.74357 0.74972 0.75543 0.76268 Alpha virt. eigenvalues -- 0.76808 0.77309 0.77319 0.77848 0.78101 Alpha virt. eigenvalues -- 0.79506 0.79931 0.80457 0.81161 0.81522 Alpha virt. eigenvalues -- 0.82272 0.83871 0.84050 0.85515 0.85895 Alpha virt. eigenvalues -- 0.86246 0.87458 0.87632 0.88109 0.88248 Alpha virt. eigenvalues -- 0.88811 0.88982 0.89782 0.90241 0.90370 Alpha virt. eigenvalues -- 0.91668 0.92602 0.92659 0.93857 0.95066 Alpha virt. eigenvalues -- 0.96038 0.97331 0.97990 0.98214 0.98813 Alpha virt. eigenvalues -- 1.00805 1.01360 1.02866 1.04213 1.06332 Alpha virt. eigenvalues -- 1.07454 1.08350 1.09627 1.10058 1.10363 Alpha virt. eigenvalues -- 1.12392 1.13228 1.14728 1.17167 1.18259 Alpha virt. eigenvalues -- 1.19755 1.19995 1.21234 1.21745 1.21983 Alpha virt. eigenvalues -- 1.23023 1.23278 1.23556 1.25633 1.25819 Alpha virt. eigenvalues -- 1.26979 1.27201 1.27328 1.30177 1.30775 Alpha virt. eigenvalues -- 1.32876 1.36257 1.37494 1.37738 1.38767 Alpha virt. eigenvalues -- 1.40111 1.40514 1.41523 1.42171 1.42259 Alpha virt. eigenvalues -- 1.43285 1.43674 1.44449 1.45491 1.46225 Alpha virt. eigenvalues -- 1.47029 1.48616 1.48991 1.49210 1.49695 Alpha virt. eigenvalues -- 1.51102 1.55738 1.56217 1.57949 1.60465 Alpha virt. eigenvalues -- 1.61593 1.61651 1.65072 1.65724 1.67970 Alpha virt. eigenvalues -- 1.68452 1.68772 1.70070 1.71818 1.72191 Alpha virt. eigenvalues -- 1.74934 1.76310 1.80021 1.80698 1.81099 Alpha virt. eigenvalues -- 1.81576 1.82619 1.82770 1.86426 1.87539 Alpha virt. eigenvalues -- 1.87941 1.89542 1.90090 1.91746 1.94912 Alpha virt. eigenvalues -- 1.95622 1.97289 1.98129 1.99098 2.02271 Alpha virt. eigenvalues -- 2.03854 2.05252 2.07521 2.08576 2.20055 Alpha virt. eigenvalues -- 2.20469 2.21459 2.21790 2.22916 2.24992 Alpha virt. eigenvalues -- 2.28864 2.29424 2.29646 2.32011 2.32736 Alpha virt. eigenvalues -- 2.33389 2.36410 2.36678 2.40816 2.41423 Alpha virt. eigenvalues -- 2.41719 2.41813 2.44267 2.45264 2.50934 Alpha virt. eigenvalues -- 2.53280 2.54673 2.57100 2.59639 2.65703 Alpha virt. eigenvalues -- 2.66576 2.66734 2.67072 2.67252 2.67945 Alpha virt. eigenvalues -- 2.68200 2.74286 2.74637 2.77273 2.77843 Alpha virt. eigenvalues -- 2.79195 2.79618 2.80480 2.83271 2.84466 Alpha virt. eigenvalues -- 2.85431 2.86998 2.88304 2.92287 2.92956 Alpha virt. eigenvalues -- 2.95448 2.95475 2.96510 2.98101 2.98954 Alpha virt. eigenvalues -- 3.00299 3.00422 3.03750 3.07663 3.07865 Alpha virt. eigenvalues -- 3.09433 3.09785 3.12045 3.12077 3.15168 Alpha virt. eigenvalues -- 3.15638 3.17202 3.17576 3.18482 3.19505 Alpha virt. eigenvalues -- 3.19793 3.22215 3.22982 3.23338 3.27115 Alpha virt. eigenvalues -- 3.27126 3.27943 3.30134 3.30519 3.30752 Alpha virt. eigenvalues -- 3.31509 3.33387 3.34731 3.35120 3.35974 Alpha virt. eigenvalues -- 3.36424 3.38117 3.38840 3.38971 3.40328 Alpha virt. eigenvalues -- 3.40892 3.42462 3.44335 3.45087 3.47894 Alpha virt. eigenvalues -- 3.47906 3.49738 3.50778 3.52736 3.53858 Alpha virt. eigenvalues -- 3.55003 3.56544 3.56621 3.57667 3.58913 Alpha virt. eigenvalues -- 3.59788 3.60466 3.60933 3.61289 3.63077 Alpha virt. eigenvalues -- 3.64618 3.65221 3.65402 3.65744 3.66659 Alpha virt. eigenvalues -- 3.69035 3.71492 3.71764 3.72881 3.73329 Alpha virt. eigenvalues -- 3.76288 3.78550 3.79077 3.80794 3.81481 Alpha virt. eigenvalues -- 3.84029 3.84727 3.85976 3.87003 3.89977 Alpha virt. eigenvalues -- 3.90516 3.92936 3.93413 3.95080 3.96336 Alpha virt. eigenvalues -- 3.98555 3.99099 4.00127 4.00817 4.03693 Alpha virt. eigenvalues -- 4.05412 4.06413 4.09927 4.13770 4.15031 Alpha virt. eigenvalues -- 4.17468 4.17637 4.19494 4.19520 4.20088 Alpha virt. eigenvalues -- 4.27395 4.28579 4.37144 4.49493 4.55405 Alpha virt. eigenvalues -- 4.56110 4.58982 4.72194 4.78318 4.83741 Alpha virt. eigenvalues -- 4.83964 5.11859 5.16870 5.17179 5.29088 Alpha virt. eigenvalues -- 5.30215 5.62171 5.62324 6.00588 6.00652 Alpha virt. eigenvalues -- 6.99421 6.99437 7.03803 7.03821 7.08507 Alpha virt. eigenvalues -- 7.08539 7.42746 7.43100 7.50262 7.50273 Alpha virt. eigenvalues -- 23.76877 23.88437 24.04674 24.08026 24.08957 Alpha virt. eigenvalues -- 24.11912 24.12890 24.16643 24.18721 24.20909 Alpha virt. eigenvalues -- 24.24653 24.26604 24.27297 24.36127 50.16508 Alpha virt. eigenvalues -- 50.16711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076949 0.153271 -0.032811 0.085805 0.047140 -0.029840 2 O 0.153271 8.392114 0.395332 -0.648202 -0.001771 -0.038472 3 C -0.032811 0.395332 6.301757 0.454032 -0.146132 -0.539839 4 C 0.085805 -0.648202 0.454032 8.938517 -0.467610 -0.309885 5 C 0.047140 -0.001771 -0.146132 -0.467610 7.955674 -0.031532 6 C -0.029840 -0.038472 -0.539839 -0.309885 -0.031532 6.632173 7 C -0.111905 0.004540 -0.468826 -0.864401 -0.984898 1.315821 8 C -0.156590 0.167577 0.365827 -1.334356 -0.710968 -1.081584 9 H -0.002720 -0.006399 -0.075631 -0.009600 -0.000762 0.037348 10 H -0.000076 -0.000395 -0.018423 -0.008030 -0.010981 -0.027660 11 C 0.006480 0.005645 -0.150922 -0.049163 0.106639 -0.289824 12 C 0.002135 0.001944 0.044795 0.038001 1.033348 -1.153979 13 C 0.000177 0.000103 0.061922 -0.159719 0.022412 0.579980 14 C 0.000097 -0.000008 0.002736 0.013874 -0.025327 -0.150922 15 C -0.000332 -0.000029 0.013874 -0.024111 0.183499 -0.049163 16 C -0.003340 -0.003472 -0.025327 0.183499 -0.881186 0.106639 17 H -0.000022 0.000004 -0.000207 -0.001631 -0.004311 0.012634 18 H 0.000000 0.000000 0.000008 -0.000050 -0.001135 0.002201 19 O 0.000000 0.000000 -0.000008 -0.000029 -0.003472 0.005645 20 C 0.000001 0.000000 0.000097 -0.000332 -0.003340 0.006480 21 H 0.000000 0.000000 0.000000 0.000000 -0.000010 -0.000040 22 H 0.000000 0.000000 -0.000004 -0.000002 0.000357 -0.000628 23 H 0.000000 0.000000 0.000003 0.000005 -0.000103 0.000216 24 H 0.000000 0.000000 -0.000043 -0.000013 -0.001841 0.001727 25 H -0.000009 0.000005 -0.000026 -0.002687 0.019185 0.017745 26 H 0.000096 -0.000406 0.001557 -0.006604 0.406896 -0.054269 27 H -0.001267 0.004804 0.007017 0.355493 -0.056214 0.017140 28 H 0.409368 -0.059325 0.013968 -0.000327 -0.001570 0.000939 29 H 0.416384 -0.035255 -0.029763 0.006172 -0.003320 0.002820 30 H 0.424066 -0.036596 -0.028053 -0.004460 -0.001359 -0.003060 7 8 9 10 11 12 1 C -0.111905 -0.156590 -0.002720 -0.000076 0.006480 0.002135 2 O 0.004540 0.167577 -0.006399 -0.000395 0.005645 0.001944 3 C -0.468826 0.365827 -0.075631 -0.018423 -0.150922 0.044795 4 C -0.864401 -1.334356 -0.009600 -0.008030 -0.049163 0.038001 5 C -0.984898 -0.710968 -0.000762 -0.010981 0.106639 1.033348 6 C 1.315821 -1.081584 0.037348 -0.027660 -0.289824 -1.153979 7 C 9.819988 -1.650484 -0.003600 0.402681 -1.153979 -0.878204 8 C -1.650484 9.254644 0.404310 -0.019979 0.579980 0.258699 9 H -0.003600 0.404310 0.541551 -0.004799 0.001727 0.000813 10 H 0.402681 -0.019979 -0.004799 0.528415 0.017745 -0.002463 11 C -1.153979 0.579980 0.001727 0.017745 6.632173 1.315821 12 C -0.878204 0.258699 0.000813 -0.002463 1.315821 9.819988 13 C 0.258699 -0.201044 -0.000127 -0.004566 -1.081584 -1.650484 14 C 0.044795 0.061922 -0.000043 -0.000026 -0.539839 -0.468826 15 C 0.038001 -0.159719 -0.000013 -0.002687 -0.309885 -0.864401 16 C 1.033348 0.022412 -0.001841 0.019185 -0.031532 -0.984898 17 H 0.022357 -0.006674 0.000047 0.000987 -0.054269 -0.018750 18 H 0.002249 -0.000342 0.000000 0.000042 0.017140 -0.012915 19 O 0.001944 0.000103 0.000000 0.000005 -0.038472 0.004540 20 C 0.002135 0.000177 0.000000 -0.000009 -0.029840 -0.111905 21 H 0.000003 -0.000001 0.000000 0.000000 0.000939 0.004436 22 H -0.000092 0.000004 0.000000 0.000000 0.002820 0.024681 23 H 0.000016 -0.000004 0.000000 0.000000 -0.003060 -0.003315 24 H 0.000813 -0.000127 0.000000 0.000001 0.037348 -0.003600 25 H -0.002463 -0.004566 0.000001 0.000089 -0.027660 0.402681 26 H -0.018750 -0.006776 0.000089 -0.000415 0.012634 0.022357 27 H -0.012915 0.037981 -0.000270 0.000078 0.002201 0.002249 28 H 0.004436 0.008441 0.000449 -0.000002 -0.000040 0.000003 29 H 0.024681 -0.003647 -0.002362 0.000078 -0.000628 -0.000092 30 H -0.003315 0.028587 -0.001848 0.000005 0.000216 0.000016 13 14 15 16 17 18 1 C 0.000177 0.000097 -0.000332 -0.003340 -0.000022 0.000000 2 O 0.000103 -0.000008 -0.000029 -0.003472 0.000004 0.000000 3 C 0.061922 0.002736 0.013874 -0.025327 -0.000207 0.000008 4 C -0.159719 0.013874 -0.024111 0.183499 -0.001631 -0.000050 5 C 0.022412 -0.025327 0.183499 -0.881186 -0.004311 -0.001135 6 C 0.579980 -0.150922 -0.049163 0.106639 0.012634 0.002201 7 C 0.258699 0.044795 0.038001 1.033348 0.022357 0.002249 8 C -0.201044 0.061922 -0.159719 0.022412 -0.006674 -0.000342 9 H -0.000127 -0.000043 -0.000013 -0.001841 0.000047 0.000000 10 H -0.004566 -0.000026 -0.002687 0.019185 0.000987 0.000042 11 C -1.081584 -0.539839 -0.309885 -0.031532 -0.054269 0.017140 12 C -1.650484 -0.468826 -0.864401 -0.984898 -0.018750 -0.012915 13 C 9.254644 0.365827 -1.334356 -0.710968 -0.006776 0.037981 14 C 0.365827 6.301757 0.454032 -0.146132 0.001557 0.007017 15 C -1.334356 0.454032 8.938517 -0.467610 -0.006604 0.355493 16 C -0.710968 -0.146132 -0.467610 7.955674 0.406896 -0.056214 17 H -0.006776 0.001557 -0.006604 0.406896 0.527638 -0.004914 18 H 0.037981 0.007017 0.355493 -0.056214 -0.004914 0.521242 19 O 0.167577 0.395332 -0.648202 -0.001771 -0.000406 0.004804 20 C -0.156590 -0.032811 0.085805 0.047140 0.000096 -0.001267 21 H 0.008441 0.013968 -0.000327 -0.001570 0.000000 -0.000049 22 H -0.003647 -0.029763 0.006172 -0.003320 -0.000002 0.000084 23 H 0.028587 -0.028053 -0.004460 -0.001359 0.000000 0.000085 24 H 0.404310 -0.075631 -0.009600 -0.000762 0.000089 -0.000270 25 H -0.019979 -0.018423 -0.008030 -0.010981 -0.000415 0.000078 26 H -0.006674 -0.000207 -0.001631 -0.004311 0.000081 0.000001 27 H -0.000342 0.000008 -0.000050 -0.001135 0.000001 0.000000 28 H -0.000001 0.000000 0.000000 -0.000010 0.000000 0.000000 29 H 0.000004 -0.000004 -0.000002 0.000357 0.000000 0.000000 30 H -0.000004 0.000003 0.000005 -0.000103 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000008 0.000097 0.000000 -0.000004 0.000003 -0.000043 4 C -0.000029 -0.000332 0.000000 -0.000002 0.000005 -0.000013 5 C -0.003472 -0.003340 -0.000010 0.000357 -0.000103 -0.001841 6 C 0.005645 0.006480 -0.000040 -0.000628 0.000216 0.001727 7 C 0.001944 0.002135 0.000003 -0.000092 0.000016 0.000813 8 C 0.000103 0.000177 -0.000001 0.000004 -0.000004 -0.000127 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000005 -0.000009 0.000000 0.000000 0.000000 0.000001 11 C -0.038472 -0.029840 0.000939 0.002820 -0.003060 0.037348 12 C 0.004540 -0.111905 0.004436 0.024681 -0.003315 -0.003600 13 C 0.167577 -0.156590 0.008441 -0.003647 0.028587 0.404310 14 C 0.395332 -0.032811 0.013968 -0.029763 -0.028053 -0.075631 15 C -0.648202 0.085805 -0.000327 0.006172 -0.004460 -0.009600 16 C -0.001771 0.047140 -0.001570 -0.003320 -0.001359 -0.000762 17 H -0.000406 0.000096 0.000000 -0.000002 0.000000 0.000089 18 H 0.004804 -0.001267 -0.000049 0.000084 0.000085 -0.000270 19 O 8.392114 0.153271 -0.059325 -0.035255 -0.036596 -0.006399 20 C 0.153271 5.076949 0.409368 0.416384 0.424066 -0.002720 21 H -0.059325 0.409368 0.506831 -0.024016 -0.024126 0.000449 22 H -0.035255 0.416384 -0.024016 0.535481 -0.047344 -0.002362 23 H -0.036596 0.424066 -0.024126 -0.047344 0.537132 -0.001848 24 H -0.006399 -0.002720 0.000449 -0.002362 -0.001848 0.541551 25 H -0.000395 -0.000076 -0.000002 0.000078 0.000005 -0.004799 26 H 0.000004 -0.000022 0.000000 0.000000 0.000000 0.000047 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000009 0.000096 -0.001267 0.409368 0.416384 0.424066 2 O 0.000005 -0.000406 0.004804 -0.059325 -0.035255 -0.036596 3 C -0.000026 0.001557 0.007017 0.013968 -0.029763 -0.028053 4 C -0.002687 -0.006604 0.355493 -0.000327 0.006172 -0.004460 5 C 0.019185 0.406896 -0.056214 -0.001570 -0.003320 -0.001359 6 C 0.017745 -0.054269 0.017140 0.000939 0.002820 -0.003060 7 C -0.002463 -0.018750 -0.012915 0.004436 0.024681 -0.003315 8 C -0.004566 -0.006776 0.037981 0.008441 -0.003647 0.028587 9 H 0.000001 0.000089 -0.000270 0.000449 -0.002362 -0.001848 10 H 0.000089 -0.000415 0.000078 -0.000002 0.000078 0.000005 11 C -0.027660 0.012634 0.002201 -0.000040 -0.000628 0.000216 12 C 0.402681 0.022357 0.002249 0.000003 -0.000092 0.000016 13 C -0.019979 -0.006674 -0.000342 -0.000001 0.000004 -0.000004 14 C -0.018423 -0.000207 0.000008 0.000000 -0.000004 0.000003 15 C -0.008030 -0.001631 -0.000050 0.000000 -0.000002 0.000005 16 C -0.010981 -0.004311 -0.001135 -0.000010 0.000357 -0.000103 17 H -0.000415 0.000081 0.000001 0.000000 0.000000 0.000000 18 H 0.000078 0.000001 0.000000 0.000000 0.000000 0.000000 19 O -0.000395 0.000004 0.000000 0.000000 0.000000 0.000000 20 C -0.000076 -0.000022 0.000000 0.000000 0.000000 0.000000 21 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000078 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.004799 0.000047 0.000000 0.000000 0.000000 0.000000 25 H 0.528415 0.000987 0.000042 0.000000 0.000000 0.000000 26 H 0.000987 0.527638 -0.004914 0.000000 -0.000002 0.000000 27 H 0.000042 -0.004914 0.521242 -0.000049 0.000084 0.000085 28 H 0.000000 0.000000 -0.000049 0.506831 -0.024016 -0.024126 29 H 0.000000 -0.000002 0.000084 -0.024016 0.535481 -0.047344 30 H 0.000000 0.000000 0.000085 -0.024126 -0.047344 0.537132 Mulliken charges: 1 1 C -0.283058 2 O -0.295008 3 C -0.146910 4 C -0.184187 5 C -0.437306 6 C 1.021189 7 C -0.822675 8 C 0.146197 9 H 0.123679 10 H 0.131200 11 C 1.021189 12 C -0.822675 13 C 0.146197 14 C -0.146910 15 C -0.184187 16 C -0.437306 17 H 0.132594 18 H 0.128729 19 O -0.295008 20 C -0.283058 21 H 0.165030 22 H 0.160373 23 H 0.160153 24 H 0.123679 25 H 0.131200 26 H 0.132594 27 H 0.128729 28 H 0.165030 29 H 0.160373 30 H 0.160153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.202498 2 O -0.295008 3 C -0.146910 4 C -0.055458 5 C -0.304711 6 C 1.021189 7 C -0.691475 8 C 0.269877 11 C 1.021189 12 C -0.691475 13 C 0.269877 14 C -0.146910 15 C -0.055458 16 C -0.304711 19 O -0.295008 20 C 0.202498 Electronic spatial extent (au): = 5783.6981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7887 Tot= 0.7887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.8679 YY= -75.1212 ZZ= -98.9572 XY= -12.9341 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5525 YY= 12.1942 ZZ= -11.6418 XY= -12.9341 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.9495 XYY= 0.0000 XXY= 0.0000 XXZ= -3.1446 XZZ= 0.0000 YZZ= 0.0000 YYZ= 28.0101 XYZ= -10.6111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -595.6547 YYYY= -5765.8014 ZZZZ= -198.8231 XXXY= -5.9689 XXXZ= 0.0000 YYYX= -374.4021 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1228.1917 XXZZ= -136.6001 YYZZ= -1201.6013 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.6207 N-N= 9.888327596817D+02 E-N=-3.589590978607D+03 KE= 6.896547959621D+02 Symmetry A KE= 3.463309681696D+02 Symmetry B KE= 3.433238277925D+02 B after Tr= -0.013375 0.001346 0.015406 Rot= 1.000000 0.000133 -0.000794 -0.000230 Ang= 0.10 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 C,6,B10,5,A9,4,D8,0 C,11,B11,6,A10,5,D9,0 C,12,B12,11,A11,6,D10,0 C,13,B13,12,A12,11,D11,0 C,14,B14,13,A13,12,D12,0 C,15,B15,14,A14,13,D13,0 H,16,B16,15,A15,14,D14,0 H,15,B17,14,A16,13,D15,0 O,14,B18,13,A17,12,D16,0 C,19,B19,14,A18,13,D17,0 H,20,B20,19,A19,14,D18,0 H,20,B21,19,A20,14,D19,0 H,20,B22,19,A21,14,D20,0 H,13,B23,12,A22,11,D21,0 H,12,B24,11,A23,16,D22,0 H,5,B25,4,A24,3,D23,0 H,4,B26,3,A25,8,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.41090612 B2=1.35880617 B3=1.39462893 B4=1.38000078 B5=1.3995458 B6=1.39047279 B7=1.39112931 B8=1.08074458 B9=1.08384249 B10=1.48051575 B11=1.39047279 B12=1.39112931 B13=1.39024565 B14=1.39462893 B15=1.38000078 B16=1.08368401 B17=1.08254761 B18=1.35880617 B19=1.41090612 B20=1.08691392 B21=1.09370549 B22=1.09362365 B23=1.08074458 B24=1.08384249 B25=1.08368401 B26=1.08254761 B27=1.08691392 B28=1.09370549 B29=1.09362365 A1=117.51169164 A2=115.96331182 A3=120.18873983 A4=121.36196513 A5=117.60582773 A6=121.8154354 A7=119.25780844 A8=119.44035834 A9=121.12232485 A10=121.27184538 A11=121.8154354 A12=119.53783174 A13=119.48994781 A14=120.18873983 A15=119.20362251 A16=118.43976118 A17=124.54671389 A18=117.51169164 A19=106.14479673 A20=111.16776662 A21=111.16077863 A22=119.25780844 A23=119.44035834 A24=119.20362251 A25=118.43976118 A26=106.14479673 A27=111.16776662 A28=111.16077863 D1=179.78283516 D2=-179.86555354 D3=-0.15775175 D4=0.08534676 D5=0.06580417 D6=-179.52808113 D7=-178.41463724 D8=-179.93084086 D9=38.52278846 D10=-179.91798261 D11=-0.14313616 D12=0.06943925 D13=0.0779362 D14=178.37265765 D15=179.34106878 D16=-179.9922448 D17=-0.15744522 D18=-179.8101864 D19=-60.89344946 D20=61.30400911 D21=-179.52808113 D22=-178.41463724 D23=178.37265765 D24=179.34106878 D25=-179.8101864 D26=-60.89344946 D27=61.30400911 1\1\GINC-COMPUTE-0-1\FOpt\RM062X\6-311+G(2d,p)\C14H14O2\ZDANOVSKAIA\18 -May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\14. B1 \\0,1\C,0.1568896034,0.0102584589,0.2050269771\O,0.1819308388,0.015243 6576,1.6157020467\C,1.3979649926,0.0049744646,2.22192782\C,1.385084865 9,0.0150429351,3.6164609229\C,2.5714060078,0.0086313682,4.3214454524\C ,3.807955075,-0.0112544023,3.6662512748\C,3.8003154308,-0.0225407105,2 .2758452775\C,2.6142890312,-0.0131992757,1.548868755\H,2.6564628065,-0 .0303513637,0.4690835807\H,4.7405246707,-0.0640996599,1.7382636758\C,5 .0774929425,-0.0195770882,4.4279147273\C,5.2095819252,-0.7514831447,5. 6027681682\C,6.3964831026,-0.7660486187,6.3282295312\C,7.4872175368,-0 .0342205008,5.872698021\C,7.3746198898,0.7050450503,4.6954987764\C,6.1 88477309,0.7103902778,3.9902049699\H,6.1101759131,1.311439576,3.091884 5025\H,8.2309838523,1.2772707602,4.362170358\O,8.6917877702,0.02397108 05,6.4987798849\C,8.8402736891,-0.7082364399,7.6956425114\H,9.85732259 39,-0.5297346318,8.0349513533\H,8.1364003954,-0.3644033641,8.458880939 9\H,8.697027007,-1.7787475861,7.5238899053\H,6.4559077171,-1.355626533 9,7.2320411493\H,4.3762488189,-1.3481720762,5.9552348939\H,2.543223191 4,0.0434894564,5.4042019681\H,0.4287011906,0.0401196117,4.1230285489\H ,-0.8922616331,0.0234668524,-0.0786790008\H,0.655071736,0.8947814538,- 0.201943944\H,0.6302764103,-0.8907765922,-0.1950398317\\Version=EM64L- G09RevD.01\State=1-A\HF=-692.2632947\RMSD=6.934e-09\RMSF=1.531e-05\Dip ole=0.0492698,-0.2942315,-0.0853377\Quadrupole=-3.1627872,-7.6098754,1 0.7726626,-1.2982985,7.647473,-4.3542382\PG=C02 [X(C14H14O2)]\\@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 3 hours 45 minutes 46.4 seconds. File lengths (MBytes): RWF= 171 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 21:32:01 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=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-13362/124460/Gau-15721.chk" ------ 14. B1 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1504534771,0.007138573,0.212067967 O,0,0.1754947125,0.0121237716,1.6227430367 C,0,1.3915288663,0.0018545787,2.22896881 C,0,1.3786487396,0.0119230492,3.6235019128 C,0,2.5649698815,0.0055114822,4.3284864424 C,0,3.8015189487,-0.0143742883,3.6732922648 C,0,3.7938793045,-0.0256605965,2.2828862674 C,0,2.6078529049,-0.0163191616,1.5559097449 H,0,2.6500266802,-0.0334712497,0.4761245707 H,0,4.7340885445,-0.0672195459,1.7453046658 C,0,5.0710568162,-0.0226969741,4.4349557173 C,0,5.2031457989,-0.7546030306,5.6098091582 C,0,6.3900469763,-0.7691685046,6.3352705211 C,0,7.4807814105,-0.0373403867,5.879739011 C,0,7.3681837636,0.7019251644,4.7025397664 C,0,6.1820411828,0.7072703918,3.9972459599 H,0,6.1037397869,1.30831969,3.0989254925 H,0,8.2245477261,1.2741508743,4.369211348 O,0,8.6853516439,0.0208511946,6.5058208749 C,0,8.8338375628,-0.7113563258,7.7026835014 H,0,9.8508864677,-0.5328545178,8.0419923433 H,0,8.1299642691,-0.36752325,8.4659219299 H,0,8.6905908807,-1.781867472,7.5309308953 H,0,6.4494715908,-1.3587464198,7.2390821393 H,0,4.3698126927,-1.3512919621,5.9622758839 H,0,2.5367870651,0.0403695704,5.411242958 H,0,0.4222650643,0.0369997258,4.1300695389 H,0,-0.8986977594,0.0203469665,-0.0716380108 H,0,0.6486356097,0.8916615679,-0.194902954 H,0,0.623840284,-0.8938964782,-0.1879988417 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4109 calculate D2E/DX2 analytically ! ! R2 R(1,28) 1.0869 calculate D2E/DX2 analytically ! ! R3 R(1,29) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.0936 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3588 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3946 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3902 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.38 calculate D2E/DX2 analytically ! ! R9 R(4,27) 1.0825 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3995 calculate D2E/DX2 analytically ! ! R11 R(5,26) 1.0837 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3905 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4805 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3911 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3905 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.3995 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3911 calculate D2E/DX2 analytically ! ! R20 R(12,25) 1.0838 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.3902 calculate D2E/DX2 analytically ! ! R22 R(13,24) 1.0807 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3946 calculate D2E/DX2 analytically ! ! R24 R(14,19) 1.3588 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.38 calculate D2E/DX2 analytically ! ! R26 R(15,18) 1.0825 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.0837 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.4109 calculate D2E/DX2 analytically ! ! R29 R(20,21) 1.0869 calculate D2E/DX2 analytically ! ! R30 R(20,22) 1.0937 calculate D2E/DX2 analytically ! ! R31 R(20,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,28) 106.1448 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 111.1678 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 111.1608 calculate D2E/DX2 analytically ! ! A4 A(28,1,29) 109.4339 calculate D2E/DX2 analytically ! ! A5 A(28,1,30) 109.4114 calculate D2E/DX2 analytically ! ! A6 A(29,1,30) 109.4528 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.5117 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.9633 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 124.5467 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.4899 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.1887 calculate D2E/DX2 analytically ! ! A12 A(3,4,27) 118.4398 calculate D2E/DX2 analytically ! ! A13 A(5,4,27) 121.3673 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.362 calculate D2E/DX2 analytically ! ! A15 A(4,5,26) 119.2036 calculate D2E/DX2 analytically ! ! A16 A(6,5,26) 119.4183 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.6058 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 121.1223 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 121.2718 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.8154 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.4404 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 118.7272 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.5378 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.2014 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.2578 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 121.2718 calculate D2E/DX2 analytically ! ! A27 A(6,11,16) 121.1223 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 117.6058 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 121.8154 calculate D2E/DX2 analytically ! ! A30 A(11,12,25) 119.4404 calculate D2E/DX2 analytically ! ! A31 A(13,12,25) 118.7272 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 119.5378 calculate D2E/DX2 analytically ! ! A33 A(12,13,24) 119.2578 calculate D2E/DX2 analytically ! ! A34 A(14,13,24) 121.2014 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 119.4899 calculate D2E/DX2 analytically ! ! A36 A(13,14,19) 124.5467 calculate D2E/DX2 analytically ! ! A37 A(15,14,19) 115.9633 calculate D2E/DX2 analytically ! ! A38 A(14,15,16) 120.1887 calculate D2E/DX2 analytically ! ! A39 A(14,15,18) 118.4398 calculate D2E/DX2 analytically ! ! A40 A(16,15,18) 121.3673 calculate D2E/DX2 analytically ! ! A41 A(11,16,15) 121.362 calculate D2E/DX2 analytically ! ! A42 A(11,16,17) 119.4183 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 119.2036 calculate D2E/DX2 analytically ! ! A44 A(14,19,20) 117.5117 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 106.1448 calculate D2E/DX2 analytically ! ! A46 A(19,20,22) 111.1678 calculate D2E/DX2 analytically ! ! A47 A(19,20,23) 111.1608 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 109.4339 calculate D2E/DX2 analytically ! ! A49 A(21,20,23) 109.4114 calculate D2E/DX2 analytically ! ! A50 A(22,20,23) 109.4528 calculate D2E/DX2 analytically ! ! D1 D(28,1,2,3) -179.8102 calculate D2E/DX2 analytically ! ! D2 D(29,1,2,3) -60.8934 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) 61.304 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 179.7828 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -0.1574 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.8656 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,27) -0.6024 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0779 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,27) 179.3411 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.9922 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) -0.6196 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0694 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 179.4421 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.1578 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,26) 178.3727 calculate D2E/DX2 analytically ! ! D16 D(27,4,5,6) -179.3989 calculate D2E/DX2 analytically ! ! D17 D(27,4,5,26) -0.8685 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0853 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) -179.9308 calculate D2E/DX2 analytically ! ! D20 D(26,5,6,7) -178.442 calculate D2E/DX2 analytically ! ! D21 D(26,5,6,11) 1.5418 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0658 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) -178.4146 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -179.918 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 1.6016 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 38.5228 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,16) -141.4604 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) -141.494 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,16) 38.5228 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) -0.1431 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -179.5281 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) 178.3478 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,9) -1.0372 calculate D2E/DX2 analytically ! ! D34 D(6,11,12,13) -179.918 calculate D2E/DX2 analytically ! ! D35 D(6,11,12,25) 1.6016 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) 0.0658 calculate D2E/DX2 analytically ! ! D37 D(16,11,12,25) -178.4146 calculate D2E/DX2 analytically ! ! D38 D(6,11,16,15) -179.9308 calculate D2E/DX2 analytically ! ! D39 D(6,11,16,17) 1.5418 calculate D2E/DX2 analytically ! ! D40 D(12,11,16,15) 0.0853 calculate D2E/DX2 analytically ! ! D41 D(12,11,16,17) -178.442 calculate D2E/DX2 analytically ! ! D42 D(11,12,13,14) -0.1431 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,24) -179.5281 calculate D2E/DX2 analytically ! ! D44 D(25,12,13,14) 178.3478 calculate D2E/DX2 analytically ! ! D45 D(25,12,13,24) -1.0372 calculate D2E/DX2 analytically ! ! D46 D(12,13,14,15) 0.0694 calculate D2E/DX2 analytically ! ! D47 D(12,13,14,19) -179.9922 calculate D2E/DX2 analytically ! ! D48 D(24,13,14,15) 179.4421 calculate D2E/DX2 analytically ! ! D49 D(24,13,14,19) -0.6196 calculate D2E/DX2 analytically ! ! D50 D(13,14,15,16) 0.0779 calculate D2E/DX2 analytically ! ! D51 D(13,14,15,18) 179.3411 calculate D2E/DX2 analytically ! ! D52 D(19,14,15,16) -179.8656 calculate D2E/DX2 analytically ! ! D53 D(19,14,15,18) -0.6024 calculate D2E/DX2 analytically ! ! D54 D(13,14,19,20) -0.1574 calculate D2E/DX2 analytically ! ! D55 D(15,14,19,20) 179.7828 calculate D2E/DX2 analytically ! ! D56 D(14,15,16,11) -0.1578 calculate D2E/DX2 analytically ! ! D57 D(14,15,16,17) 178.3727 calculate D2E/DX2 analytically ! ! D58 D(18,15,16,11) -179.3989 calculate D2E/DX2 analytically ! ! D59 D(18,15,16,17) -0.8685 calculate D2E/DX2 analytically ! ! D60 D(14,19,20,21) -179.8102 calculate D2E/DX2 analytically ! ! D61 D(14,19,20,22) -60.8934 calculate D2E/DX2 analytically ! ! D62 D(14,19,20,23) 61.304 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 0.150453 0.007139 0.212068 2 8 0 0.175495 0.012124 1.622743 3 6 0 1.391529 0.001855 2.228969 4 6 0 1.378649 0.011923 3.623502 5 6 0 2.564970 0.005511 4.328486 6 6 0 3.801519 -0.014374 3.673292 7 6 0 3.793879 -0.025661 2.282886 8 6 0 2.607853 -0.016319 1.555910 9 1 0 2.650027 -0.033471 0.476125 10 1 0 4.734089 -0.067220 1.745305 11 6 0 5.071057 -0.022697 4.434956 12 6 0 5.203146 -0.754603 5.609809 13 6 0 6.390047 -0.769169 6.335271 14 6 0 7.480781 -0.037340 5.879739 15 6 0 7.368184 0.701925 4.702540 16 6 0 6.182041 0.707270 3.997246 17 1 0 6.103740 1.308320 3.098925 18 1 0 8.224548 1.274151 4.369211 19 8 0 8.685352 0.020851 6.505821 20 6 0 8.833838 -0.711356 7.702684 21 1 0 9.850886 -0.532855 8.041992 22 1 0 8.129964 -0.367523 8.465922 23 1 0 8.690591 -1.781867 7.530931 24 1 0 6.449472 -1.358746 7.239082 25 1 0 4.369813 -1.351292 5.962276 26 1 0 2.536787 0.040370 5.411243 27 1 0 0.422265 0.037000 4.130070 28 1 0 -0.898698 0.020347 -0.071638 29 1 0 0.648636 0.891662 -0.194903 30 1 0 0.623840 -0.893896 -0.187999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410906 0.000000 3 C 2.368161 1.358806 0.000000 4 C 3.625792 2.334655 1.394629 0.000000 5 C 4.772294 3.609804 2.405193 1.380001 0.000000 6 C 5.030986 4.165754 2.809695 2.423524 1.399546 7 C 4.190933 3.678304 2.403113 2.762608 2.386560 8 C 2.800941 2.433442 1.390246 2.405551 2.772994 9 H 2.513810 2.727659 2.158131 3.394768 3.853498 10 H 4.833845 4.560931 3.378077 3.846149 3.373899 11 C 6.484289 5.645908 4.290211 3.780679 2.508506 12 C 7.432736 6.462340 5.150799 4.377186 3.029775 13 C 8.776605 7.838303 6.514704 5.751339 4.388454 14 C 9.265969 8.455275 7.099905 6.506078 5.154942 15 C 8.528933 7.854664 6.506078 6.124945 4.867830 16 C 7.155264 6.496160 5.154942 4.867830 3.699377 17 H 6.743044 6.245264 4.966750 4.927708 3.966361 18 H 9.169414 8.597852 7.272518 7.001117 5.800166 19 O 10.604527 9.811330 8.455275 7.854664 6.496160 20 C 11.490288 10.604527 9.265969 8.528933 7.155264 21 H 12.477889 11.623982 10.278029 9.570718 8.195398 22 H 11.486473 10.499848 9.189262 8.317047 6.944544 23 H 11.388601 10.518172 9.196128 8.482345 7.139580 24 H 9.535313 8.531432 7.248121 6.376864 5.042035 25 H 7.260387 6.187306 4.963745 4.034263 2.787049 26 H 5.720762 4.464217 3.382302 2.130284 1.083684 27 H 3.927532 2.519564 2.134219 1.082548 2.152102 28 H 1.086914 2.006211 3.246270 4.340557 5.599849 29 H 1.093705 2.073954 2.686783 3.985859 4.991858 30 H 1.093624 2.073806 2.689507 3.989710 4.997555 6 7 8 9 10 6 C 0.000000 7 C 1.390473 0.000000 8 C 2.430669 1.391129 0.000000 9 H 3.398261 2.138422 1.080745 0.000000 10 H 2.142339 1.083842 2.135261 2.440342 0.000000 11 C 1.480516 2.502518 3.788973 4.640458 2.711043 12 C 2.502518 3.685893 4.869775 5.778682 3.953088 13 C 3.788973 4.869775 6.141178 6.989892 4.929779 14 C 4.290211 5.150799 6.514704 7.248121 4.963745 15 C 3.780679 4.377186 5.751339 6.376864 4.034263 16 C 2.508506 3.029775 4.388454 5.042035 2.787049 17 H 2.716549 2.789423 4.044353 4.539562 2.366504 18 H 4.659161 5.066861 6.413052 6.923965 4.568092 19 O 5.645908 6.462340 7.838303 8.531432 6.187306 20 C 6.484289 7.432736 8.776605 9.535313 7.260387 21 H 7.479920 8.373284 9.736406 10.456774 8.126913 22 H 6.467569 7.559658 8.852419 9.694234 7.535838 23 H 6.473672 7.389453 8.707338 9.450693 7.215774 24 H 4.640458 5.778682 6.989892 7.869545 5.898489 25 H 2.711043 3.953088 4.929779 5.898489 4.423165 26 H 2.150120 3.372129 3.856405 4.936970 4.275373 27 H 3.410373 3.844970 3.377267 4.280094 4.928467 28 H 6.009804 5.250351 3.866026 3.591154 5.919225 29 H 5.071933 4.107734 2.779983 2.304716 4.623287 30 H 5.077477 4.111965 2.783463 2.299309 4.616839 11 12 13 14 15 11 C 0.000000 12 C 1.390473 0.000000 13 C 2.430669 1.391129 0.000000 14 C 2.809695 2.403113 1.390246 0.000000 15 C 2.423524 2.762608 2.405551 1.394629 0.000000 16 C 1.399546 2.386560 2.772994 2.405193 1.380001 17 H 2.150120 3.372129 3.856405 3.382302 2.130284 18 H 3.410373 3.844970 3.377267 2.134219 1.082548 19 O 4.165754 3.678304 2.433442 1.358806 2.334655 20 C 5.030986 4.190933 2.800941 2.368161 3.625792 21 H 6.009804 5.250351 3.866026 3.246270 4.340557 22 H 5.071933 4.107734 2.779983 2.686783 3.985859 23 H 5.077477 4.111965 2.783463 2.689507 3.989710 24 H 3.398261 2.138422 1.080745 2.158131 3.394768 25 H 2.142339 1.083842 2.135261 3.378077 3.846149 26 H 2.716549 2.789423 4.044353 4.966750 4.927708 27 H 4.659161 5.066861 6.413052 7.272518 7.001117 28 H 7.479920 8.373284 9.736406 10.278029 9.570718 29 H 6.467569 7.559658 8.852419 9.189262 8.317047 30 H 6.473672 7.389453 8.707338 9.196128 8.482345 16 17 18 19 20 16 C 0.000000 17 H 1.083684 0.000000 18 H 2.152102 2.472371 0.000000 19 O 3.609804 4.464217 2.519564 0.000000 20 C 4.772294 5.720762 3.927532 1.410906 0.000000 21 H 5.599849 6.470312 4.404494 2.006211 1.086914 22 H 4.991858 5.976511 4.414417 2.073954 1.093705 23 H 4.997555 5.990303 4.421868 2.073806 1.093624 24 H 3.853498 4.936970 4.280094 2.727659 2.513810 25 H 3.373899 4.275373 4.928467 4.560931 4.833845 26 H 3.966361 4.435951 5.912586 6.245264 6.743044 27 H 5.800166 5.912586 7.903376 8.597852 9.169414 28 H 8.195398 7.793939 10.223834 11.623982 12.477889 29 H 6.944544 6.386006 8.852789 10.499848 11.486473 30 H 7.139580 6.758915 9.123560 10.518172 11.388601 21 22 23 24 25 21 H 0.000000 22 H 1.780063 0.000000 23 H 1.779748 1.785744 0.000000 24 H 3.591154 2.304716 2.299309 0.000000 25 H 5.919225 4.623287 4.616839 2.440342 0.000000 26 H 7.793939 6.386006 6.758915 4.539562 2.366504 27 H 10.223834 8.852789 9.123560 6.923965 4.568092 28 H 13.479265 12.432100 12.369377 10.456774 8.126913 29 H 12.432100 11.513718 11.467751 9.694234 7.535838 30 H 12.369377 11.467751 11.200127 9.450693 7.215774 26 27 28 29 30 26 H 0.000000 27 H 2.472371 0.000000 28 H 6.470312 4.404494 0.000000 29 H 5.976511 4.414417 1.780063 0.000000 30 H 5.990303 4.421868 1.779748 1.785744 0.000000 Stoichiometry C14H14O2 Framework group C2[X(C14H14O2)] Deg. of freedom 43 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530968 5.720555 0.296893 2 8 0 0.530968 4.876845 -0.091825 3 6 0 0.312921 3.536134 -0.055726 4 6 0 1.382263 2.732780 -0.450846 5 6 0 1.255162 1.358645 -0.450284 6 6 0 0.065018 0.737397 -0.054890 7 6 0 -0.989238 1.554946 0.336992 8 6 0 -0.880028 2.941780 0.339746 9 1 0 -1.723186 3.537381 0.659672 10 1 0 -1.915916 1.104701 0.673537 11 6 0 -0.065018 -0.737397 -0.054890 12 6 0 0.989238 -1.554946 0.336992 13 6 0 0.880028 -2.941780 0.339746 14 6 0 -0.312921 -3.536134 -0.055726 15 6 0 -1.382263 -2.732780 -0.450846 16 6 0 -1.255162 -1.358645 -0.450284 17 1 0 -2.087124 -0.750552 -0.785595 18 1 0 -2.299557 -3.213701 -0.765801 19 8 0 -0.530968 -4.876845 -0.091825 20 6 0 0.530968 -5.720555 0.296893 21 1 0 0.161400 -6.737700 0.195805 22 1 0 1.401556 -5.583643 -0.350813 23 1 0 0.818452 -5.539932 1.336480 24 1 0 1.723186 -3.537381 0.659672 25 1 0 1.915916 -1.104701 0.673537 26 1 0 2.087124 0.750552 -0.785595 27 1 0 2.299557 3.213701 -0.765801 28 1 0 -0.161400 6.737700 0.195805 29 1 0 -1.401556 5.583643 -0.350813 30 1 0 -0.818452 5.539932 1.336480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4385852 0.1913445 0.1807090 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 274 symmetry adapted cartesian basis functions of B symmetry. There are 258 symmetry adapted basis functions of A symmetry. There are 258 symmetry adapted basis functions of B symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 988.8327596817 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.02D-06 NBF= 258 258 NBsUse= 513 1.00D-06 EigRej= 7.81D-07 NBFU= 256 257 Initial guess from the checkpoint file: "/scratch/webmo-13362/124460/Gau-15721.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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) 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(RM062X) = -692.263294659 A.U. after 1 cycles NFock= 1 Conv=0.75D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 513 NBasis= 516 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 513 NOA= 57 NOB= 57 NVA= 456 NVB= 456 **** Warning!!: The largest alpha MO coefficient is 0.13803486D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 5.42D-14 2.08D-09 XBig12= 1.76D+02 7.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.42D-14 2.08D-09 XBig12= 2.32D+01 8.03D-01. 48 vectors produced by pass 2 Test12= 5.42D-14 2.08D-09 XBig12= 1.91D+00 2.74D-01. 48 vectors produced by pass 3 Test12= 5.42D-14 2.08D-09 XBig12= 4.99D-02 3.61D-02. 48 vectors produced by pass 4 Test12= 5.42D-14 2.08D-09 XBig12= 1.06D-03 4.45D-03. 48 vectors produced by pass 5 Test12= 5.42D-14 2.08D-09 XBig12= 1.30D-05 4.08D-04. 48 vectors produced by pass 6 Test12= 5.42D-14 2.08D-09 XBig12= 1.17D-07 2.56D-05. 29 vectors produced by pass 7 Test12= 5.42D-14 2.08D-09 XBig12= 7.56D-10 1.81D-06. 14 vectors produced by pass 8 Test12= 5.42D-14 2.08D-09 XBig12= 8.61D-12 1.76D-07. 9 vectors produced by pass 9 Test12= 5.42D-14 2.08D-09 XBig12= 1.15D-12 1.25D-07. 8 vectors produced by pass 10 Test12= 5.42D-14 2.08D-09 XBig12= 7.98D-14 3.12D-08. 7 vectors produced by pass 11 Test12= 5.42D-14 2.08D-09 XBig12= 1.21D-14 1.01D-08. 7 vectors produced by pass 12 Test12= 5.42D-14 2.08D-09 XBig12= 4.38D-15 5.93D-09. 7 vectors produced by pass 13 Test12= 5.42D-14 2.08D-09 XBig12= 1.00D-14 9.44D-09. 7 vectors produced by pass 14 Test12= 5.42D-14 2.08D-09 XBig12= 5.87D-14 2.42D-08. 7 vectors produced by pass 15 Test12= 5.42D-14 2.08D-09 XBig12= 3.33D-14 1.93D-08. 7 vectors produced by pass 16 Test12= 5.42D-14 2.08D-09 XBig12= 3.90D-14 1.72D-08. 7 vectors produced by pass 17 Test12= 5.42D-14 2.08D-09 XBig12= 9.03D-15 1.04D-08. 7 vectors produced by pass 18 Test12= 5.42D-14 2.08D-09 XBig12= 6.41D-15 6.60D-09. 7 vectors produced by pass 19 Test12= 5.42D-14 2.08D-09 XBig12= 2.91D-14 1.94D-08. 7 vectors produced by pass 20 Test12= 5.42D-14 2.08D-09 XBig12= 2.55D-14 1.49D-08. 7 vectors produced by pass 21 Test12= 5.42D-14 2.08D-09 XBig12= 2.44D-14 1.45D-08. 7 vectors produced by pass 22 Test12= 5.42D-14 2.08D-09 XBig12= 2.42D-14 1.28D-08. 7 vectors produced by pass 23 Test12= 5.42D-14 2.08D-09 XBig12= 1.67D-14 1.09D-08. 7 vectors produced by pass 24 Test12= 5.42D-14 2.08D-09 XBig12= 1.67D-14 1.13D-08. 7 vectors produced by pass 25 Test12= 5.42D-14 2.08D-09 XBig12= 5.06D-15 6.00D-09. 7 vectors produced by pass 26 Test12= 5.42D-14 2.08D-09 XBig12= 1.17D-14 7.78D-09. 7 vectors produced by pass 27 Test12= 5.42D-14 2.08D-09 XBig12= 7.76D-15 7.99D-09. 7 vectors produced by pass 28 Test12= 5.42D-14 2.08D-09 XBig12= 1.46D-14 1.02D-08. 7 vectors produced by pass 29 Test12= 5.42D-14 2.08D-09 XBig12= 1.52D-14 1.09D-08. 7 vectors produced by pass 30 Test12= 5.42D-14 2.08D-09 XBig12= 7.10D-15 7.95D-09. 7 vectors produced by pass 31 Test12= 5.42D-14 2.08D-09 XBig12= 1.43D-14 9.78D-09. 7 vectors produced by pass 32 Test12= 5.42D-14 2.08D-09 XBig12= 1.29D-14 8.75D-09. 7 vectors produced by pass 33 Test12= 5.42D-14 2.08D-09 XBig12= 1.92D-14 1.14D-08. 7 vectors produced by pass 34 Test12= 5.42D-14 2.08D-09 XBig12= 8.16D-15 7.00D-09. 7 vectors produced by pass 35 Test12= 5.42D-14 2.08D-09 XBig12= 1.33D-14 1.01D-08. 7 vectors produced by pass 36 Test12= 5.42D-14 2.08D-09 XBig12= 1.09D-14 9.07D-09. 7 vectors produced by pass 37 Test12= 5.42D-14 2.08D-09 XBig12= 1.56D-14 1.03D-08. 7 vectors produced by pass 38 Test12= 5.42D-14 2.08D-09 XBig12= 1.93D-14 1.18D-08. 7 vectors produced by pass 39 Test12= 5.42D-14 2.08D-09 XBig12= 1.50D-14 1.12D-08. 7 vectors produced by pass 40 Test12= 5.42D-14 2.08D-09 XBig12= 7.25D-15 6.66D-09. 7 vectors produced by pass 41 Test12= 5.42D-14 2.08D-09 XBig12= 9.84D-15 7.18D-09. 7 vectors produced by pass 42 Test12= 5.42D-14 2.08D-09 XBig12= 1.52D-14 1.53D-08. 7 vectors produced by pass 43 Test12= 5.42D-14 2.08D-09 XBig12= 6.09D-15 6.37D-09. 7 vectors produced by pass 44 Test12= 5.42D-14 2.08D-09 XBig12= 1.73D-14 1.17D-08. 7 vectors produced by pass 45 Test12= 5.42D-14 2.08D-09 XBig12= 1.03D-14 6.52D-09. 7 vectors produced by pass 46 Test12= 5.42D-14 2.08D-09 XBig12= 1.23D-14 7.36D-09. 7 vectors produced by pass 47 Test12= 5.42D-14 2.08D-09 XBig12= 1.16D-14 6.81D-09. 7 vectors produced by pass 48 Test12= 5.42D-14 2.08D-09 XBig12= 6.98D-15 8.65D-09. 7 vectors produced by pass 49 Test12= 5.42D-14 2.08D-09 XBig12= 1.24D-14 9.35D-09. 7 vectors produced by pass 50 Test12= 5.42D-14 2.08D-09 XBig12= 9.93D-15 9.63D-09. 4 vectors produced by pass 51 Test12= 5.42D-14 2.08D-09 XBig12= 3.26D-15 4.69D-09. 4 vectors produced by pass 52 Test12= 5.42D-14 2.08D-09 XBig12= 7.95D-15 7.88D-09. 4 vectors produced by pass 53 Test12= 5.42D-14 2.08D-09 XBig12= 3.76D-15 4.94D-09. 4 vectors produced by pass 54 Test12= 5.42D-14 2.08D-09 XBig12= 5.76D-15 5.42D-09. 4 vectors produced by pass 55 Test12= 5.42D-14 2.08D-09 XBig12= 3.43D-15 4.76D-09. 4 vectors produced by pass 56 Test12= 5.42D-14 2.08D-09 XBig12= 5.45D-15 5.80D-09. 4 vectors produced by pass 57 Test12= 5.42D-14 2.08D-09 XBig12= 8.96D-15 6.27D-09. 4 vectors produced by pass 58 Test12= 5.42D-14 2.08D-09 XBig12= 7.96D-15 6.13D-09. 4 vectors produced by pass 59 Test12= 5.42D-14 2.08D-09 XBig12= 1.10D-14 1.01D-08. 4 vectors produced by pass 60 Test12= 5.42D-14 2.08D-09 XBig12= 3.77D-15 4.02D-09. 4 vectors produced by pass 61 Test12= 5.42D-14 2.08D-09 XBig12= 7.28D-15 6.39D-09. 4 vectors produced by pass 62 Test12= 5.42D-14 2.08D-09 XBig12= 2.99D-15 3.88D-09. 4 vectors produced by pass 63 Test12= 5.42D-14 2.08D-09 XBig12= 6.03D-15 5.62D-09. 4 vectors produced by pass 64 Test12= 5.42D-14 2.08D-09 XBig12= 5.81D-15 5.23D-09. 4 vectors produced by pass 65 Test12= 5.42D-14 2.08D-09 XBig12= 3.69D-15 4.79D-09. 4 vectors produced by pass 66 Test12= 5.42D-14 2.08D-09 XBig12= 5.61D-15 6.99D-09. 4 vectors produced by pass 67 Test12= 5.42D-14 2.08D-09 XBig12= 8.83D-15 6.80D-09. 4 vectors produced by pass 68 Test12= 5.42D-14 2.08D-09 XBig12= 6.64D-15 5.76D-09. 4 vectors produced by pass 69 Test12= 5.42D-14 2.08D-09 XBig12= 8.27D-15 6.71D-09. 4 vectors produced by pass 70 Test12= 5.42D-14 2.08D-09 XBig12= 7.10D-15 6.92D-09. 4 vectors produced by pass 71 Test12= 5.42D-14 2.08D-09 XBig12= 5.50D-15 4.31D-09. 4 vectors produced by pass 72 Test12= 5.42D-14 2.08D-09 XBig12= 4.95D-15 6.08D-09. 4 vectors produced by pass 73 Test12= 5.42D-14 2.08D-09 XBig12= 5.71D-15 6.35D-09. 4 vectors produced by pass 74 Test12= 5.42D-14 2.08D-09 XBig12= 4.40D-15 4.91D-09. 3 vectors produced by pass 75 Test12= 5.42D-14 2.08D-09 XBig12= 4.36D-15 5.09D-09. 3 vectors produced by pass 76 Test12= 5.42D-14 2.08D-09 XBig12= 4.96D-15 4.21D-09. 3 vectors produced by pass 77 Test12= 5.42D-14 2.08D-09 XBig12= 6.81D-15 5.47D-09. 3 vectors produced by pass 78 Test12= 5.42D-14 2.08D-09 XBig12= 6.50D-15 4.92D-09. 3 vectors produced by pass 79 Test12= 5.42D-14 2.08D-09 XBig12= 4.42D-15 4.70D-09. 3 vectors produced by pass 80 Test12= 5.42D-14 2.08D-09 XBig12= 5.84D-15 5.29D-09. 3 vectors produced by pass 81 Test12= 5.42D-14 2.08D-09 XBig12= 2.41D-15 4.03D-09. 2 vectors produced by pass 82 Test12= 5.42D-14 2.08D-09 XBig12= 1.99D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 795 with 48 vectors. Isotropic polarizability for W= 0.000000 179.11 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.65526 -19.65526 -10.60193 -10.60193 -10.59103 Alpha occ. eigenvalues -- -10.59103 -10.54476 -10.54431 -10.54267 -10.54265 Alpha occ. eigenvalues -- -10.54171 -10.54170 -10.54048 -10.54048 -10.53645 Alpha occ. eigenvalues -- -10.53645 -1.19579 -1.19578 -0.97608 -0.95331 Alpha occ. eigenvalues -- -0.88082 -0.85482 -0.84611 -0.83729 -0.80208 Alpha occ. eigenvalues -- -0.77384 -0.70986 -0.69599 -0.68190 -0.65650 Alpha occ. eigenvalues -- -0.62165 -0.61049 -0.57173 -0.57033 -0.55339 Alpha occ. eigenvalues -- -0.55301 -0.55060 -0.52327 -0.51618 -0.49890 Alpha occ. eigenvalues -- -0.48937 -0.48862 -0.47965 -0.47628 -0.45520 Alpha occ. eigenvalues -- -0.44768 -0.43339 -0.42774 -0.41052 -0.40495 Alpha occ. eigenvalues -- -0.39739 -0.38566 -0.38281 -0.31058 -0.31017 Alpha occ. eigenvalues -- -0.29912 -0.25150 Alpha virt. eigenvalues -- 0.00763 0.00899 0.01325 0.01473 0.01974 Alpha virt. eigenvalues -- 0.02391 0.02528 0.03281 0.04095 0.04259 Alpha virt. eigenvalues -- 0.04517 0.04857 0.05421 0.05937 0.06313 Alpha virt. eigenvalues -- 0.06322 0.06408 0.07241 0.07734 0.09348 Alpha virt. eigenvalues -- 0.09439 0.09707 0.10621 0.11069 0.11902 Alpha virt. eigenvalues -- 0.12015 0.12246 0.12506 0.13426 0.14058 Alpha virt. eigenvalues -- 0.14120 0.14892 0.15087 0.15625 0.15956 Alpha virt. eigenvalues -- 0.16950 0.16985 0.17598 0.18093 0.18517 Alpha virt. eigenvalues -- 0.18971 0.19099 0.19305 0.20394 0.20512 Alpha virt. eigenvalues -- 0.21150 0.21589 0.21767 0.22172 0.22330 Alpha virt. eigenvalues -- 0.22566 0.22700 0.23345 0.23440 0.23763 Alpha virt. eigenvalues -- 0.23896 0.24104 0.24388 0.24848 0.25284 Alpha virt. eigenvalues -- 0.25837 0.26175 0.26603 0.26841 0.27422 Alpha virt. eigenvalues -- 0.27781 0.28247 0.28702 0.28987 0.29459 Alpha virt. eigenvalues -- 0.29619 0.30397 0.31378 0.31592 0.31707 Alpha virt. eigenvalues -- 0.32482 0.32851 0.33487 0.33912 0.34596 Alpha virt. eigenvalues -- 0.34986 0.35265 0.35822 0.36698 0.38233 Alpha virt. eigenvalues -- 0.38677 0.39784 0.39954 0.40706 0.40870 Alpha virt. eigenvalues -- 0.43326 0.43375 0.45073 0.45880 0.46475 Alpha virt. eigenvalues -- 0.47101 0.51163 0.51880 0.52155 0.54109 Alpha virt. eigenvalues -- 0.54249 0.54984 0.55065 0.55617 0.56345 Alpha virt. eigenvalues -- 0.56399 0.57279 0.57791 0.58014 0.58292 Alpha virt. eigenvalues -- 0.59579 0.59626 0.60462 0.60911 0.61616 Alpha virt. eigenvalues -- 0.63034 0.63542 0.63788 0.64586 0.64892 Alpha virt. eigenvalues -- 0.65095 0.65729 0.66437 0.67238 0.67369 Alpha virt. eigenvalues -- 0.68067 0.68297 0.68874 0.69430 0.69916 Alpha virt. eigenvalues -- 0.70305 0.70439 0.71207 0.72102 0.73465 Alpha virt. eigenvalues -- 0.73854 0.74357 0.74972 0.75543 0.76268 Alpha virt. eigenvalues -- 0.76808 0.77309 0.77319 0.77848 0.78101 Alpha virt. eigenvalues -- 0.79506 0.79931 0.80457 0.81160 0.81522 Alpha virt. eigenvalues -- 0.82272 0.83871 0.84050 0.85515 0.85895 Alpha virt. eigenvalues -- 0.86246 0.87458 0.87632 0.88109 0.88248 Alpha virt. eigenvalues -- 0.88811 0.88982 0.89782 0.90241 0.90370 Alpha virt. eigenvalues -- 0.91668 0.92602 0.92659 0.93857 0.95066 Alpha virt. eigenvalues -- 0.96038 0.97331 0.97990 0.98214 0.98813 Alpha virt. eigenvalues -- 1.00805 1.01360 1.02866 1.04213 1.06332 Alpha virt. eigenvalues -- 1.07454 1.08350 1.09627 1.10058 1.10363 Alpha virt. eigenvalues -- 1.12392 1.13228 1.14728 1.17167 1.18259 Alpha virt. eigenvalues -- 1.19755 1.19995 1.21234 1.21745 1.21983 Alpha virt. eigenvalues -- 1.23023 1.23278 1.23556 1.25633 1.25819 Alpha virt. eigenvalues -- 1.26979 1.27201 1.27328 1.30177 1.30775 Alpha virt. eigenvalues -- 1.32876 1.36257 1.37494 1.37738 1.38767 Alpha virt. eigenvalues -- 1.40111 1.40514 1.41523 1.42171 1.42259 Alpha virt. eigenvalues -- 1.43285 1.43674 1.44449 1.45491 1.46225 Alpha virt. eigenvalues -- 1.47029 1.48616 1.48991 1.49210 1.49695 Alpha virt. eigenvalues -- 1.51102 1.55738 1.56217 1.57949 1.60465 Alpha virt. eigenvalues -- 1.61593 1.61651 1.65072 1.65724 1.67970 Alpha virt. eigenvalues -- 1.68452 1.68772 1.70070 1.71818 1.72191 Alpha virt. eigenvalues -- 1.74934 1.76310 1.80021 1.80698 1.81099 Alpha virt. eigenvalues -- 1.81576 1.82619 1.82770 1.86425 1.87539 Alpha virt. eigenvalues -- 1.87941 1.89542 1.90090 1.91746 1.94912 Alpha virt. eigenvalues -- 1.95622 1.97289 1.98129 1.99098 2.02271 Alpha virt. eigenvalues -- 2.03854 2.05252 2.07521 2.08576 2.20055 Alpha virt. eigenvalues -- 2.20469 2.21459 2.21790 2.22916 2.24992 Alpha virt. eigenvalues -- 2.28864 2.29424 2.29646 2.32011 2.32736 Alpha virt. eigenvalues -- 2.33389 2.36410 2.36678 2.40816 2.41423 Alpha virt. eigenvalues -- 2.41719 2.41813 2.44267 2.45264 2.50934 Alpha virt. eigenvalues -- 2.53280 2.54673 2.57100 2.59639 2.65703 Alpha virt. eigenvalues -- 2.66576 2.66734 2.67072 2.67252 2.67945 Alpha virt. eigenvalues -- 2.68200 2.74286 2.74637 2.77273 2.77843 Alpha virt. eigenvalues -- 2.79195 2.79618 2.80480 2.83271 2.84466 Alpha virt. eigenvalues -- 2.85431 2.86998 2.88304 2.92287 2.92956 Alpha virt. eigenvalues -- 2.95448 2.95475 2.96510 2.98101 2.98954 Alpha virt. eigenvalues -- 3.00299 3.00422 3.03750 3.07663 3.07865 Alpha virt. eigenvalues -- 3.09433 3.09785 3.12045 3.12077 3.15168 Alpha virt. eigenvalues -- 3.15638 3.17202 3.17576 3.18482 3.19505 Alpha virt. eigenvalues -- 3.19792 3.22215 3.22982 3.23338 3.27115 Alpha virt. eigenvalues -- 3.27126 3.27943 3.30134 3.30519 3.30752 Alpha virt. eigenvalues -- 3.31509 3.33387 3.34731 3.35120 3.35974 Alpha virt. eigenvalues -- 3.36424 3.38117 3.38840 3.38971 3.40328 Alpha virt. eigenvalues -- 3.40892 3.42462 3.44335 3.45087 3.47894 Alpha virt. eigenvalues -- 3.47906 3.49738 3.50778 3.52736 3.53858 Alpha virt. eigenvalues -- 3.55003 3.56544 3.56621 3.57667 3.58913 Alpha virt. eigenvalues -- 3.59788 3.60466 3.60933 3.61289 3.63077 Alpha virt. eigenvalues -- 3.64618 3.65221 3.65402 3.65744 3.66659 Alpha virt. eigenvalues -- 3.69035 3.71492 3.71764 3.72881 3.73329 Alpha virt. eigenvalues -- 3.76288 3.78550 3.79077 3.80794 3.81481 Alpha virt. eigenvalues -- 3.84029 3.84727 3.85976 3.87003 3.89977 Alpha virt. eigenvalues -- 3.90516 3.92936 3.93413 3.95080 3.96336 Alpha virt. eigenvalues -- 3.98555 3.99099 4.00127 4.00817 4.03693 Alpha virt. eigenvalues -- 4.05412 4.06413 4.09927 4.13770 4.15031 Alpha virt. eigenvalues -- 4.17468 4.17637 4.19494 4.19520 4.20088 Alpha virt. eigenvalues -- 4.27395 4.28579 4.37144 4.49493 4.55405 Alpha virt. eigenvalues -- 4.56110 4.58982 4.72194 4.78318 4.83741 Alpha virt. eigenvalues -- 4.83964 5.11859 5.16870 5.17179 5.29088 Alpha virt. eigenvalues -- 5.30215 5.62171 5.62324 6.00588 6.00652 Alpha virt. eigenvalues -- 6.99421 6.99437 7.03803 7.03821 7.08507 Alpha virt. eigenvalues -- 7.08539 7.42746 7.43100 7.50262 7.50273 Alpha virt. eigenvalues -- 23.76877 23.88437 24.04674 24.08026 24.08957 Alpha virt. eigenvalues -- 24.11912 24.12890 24.16643 24.18721 24.20909 Alpha virt. eigenvalues -- 24.24653 24.26604 24.27297 24.36127 50.16508 Alpha virt. eigenvalues -- 50.16711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076949 0.153271 -0.032811 0.085805 0.047140 -0.029840 2 O 0.153271 8.392114 0.395332 -0.648202 -0.001771 -0.038472 3 C -0.032811 0.395332 6.301757 0.454032 -0.146132 -0.539839 4 C 0.085805 -0.648202 0.454032 8.938517 -0.467610 -0.309885 5 C 0.047140 -0.001771 -0.146132 -0.467610 7.955674 -0.031532 6 C -0.029840 -0.038472 -0.539839 -0.309885 -0.031532 6.632173 7 C -0.111905 0.004540 -0.468827 -0.864402 -0.984898 1.315821 8 C -0.156590 0.167577 0.365827 -1.334355 -0.710968 -1.081585 9 H -0.002720 -0.006399 -0.075631 -0.009600 -0.000762 0.037348 10 H -0.000076 -0.000395 -0.018423 -0.008030 -0.010981 -0.027660 11 C 0.006480 0.005645 -0.150922 -0.049163 0.106639 -0.289825 12 C 0.002135 0.001944 0.044795 0.038001 1.033348 -1.153979 13 C 0.000177 0.000103 0.061922 -0.159719 0.022411 0.579980 14 C 0.000097 -0.000008 0.002736 0.013874 -0.025327 -0.150922 15 C -0.000332 -0.000029 0.013874 -0.024111 0.183500 -0.049163 16 C -0.003340 -0.003472 -0.025327 0.183500 -0.881186 0.106639 17 H -0.000022 0.000004 -0.000207 -0.001631 -0.004311 0.012634 18 H 0.000000 0.000000 0.000008 -0.000050 -0.001135 0.002201 19 O 0.000000 0.000000 -0.000008 -0.000029 -0.003472 0.005645 20 C 0.000001 0.000000 0.000097 -0.000332 -0.003340 0.006480 21 H 0.000000 0.000000 0.000000 0.000000 -0.000010 -0.000040 22 H 0.000000 0.000000 -0.000004 -0.000002 0.000357 -0.000628 23 H 0.000000 0.000000 0.000003 0.000005 -0.000103 0.000216 24 H 0.000000 0.000000 -0.000043 -0.000013 -0.001841 0.001727 25 H -0.000009 0.000005 -0.000026 -0.002687 0.019185 0.017745 26 H 0.000096 -0.000406 0.001557 -0.006604 0.406896 -0.054269 27 H -0.001267 0.004804 0.007017 0.355493 -0.056214 0.017140 28 H 0.409368 -0.059325 0.013968 -0.000327 -0.001570 0.000939 29 H 0.416384 -0.035255 -0.029763 0.006172 -0.003320 0.002820 30 H 0.424066 -0.036596 -0.028053 -0.004460 -0.001359 -0.003060 7 8 9 10 11 12 1 C -0.111905 -0.156590 -0.002720 -0.000076 0.006480 0.002135 2 O 0.004540 0.167577 -0.006399 -0.000395 0.005645 0.001944 3 C -0.468827 0.365827 -0.075631 -0.018423 -0.150922 0.044795 4 C -0.864402 -1.334355 -0.009600 -0.008030 -0.049163 0.038001 5 C -0.984898 -0.710968 -0.000762 -0.010981 0.106639 1.033348 6 C 1.315821 -1.081585 0.037348 -0.027660 -0.289825 -1.153979 7 C 9.819990 -1.650485 -0.003600 0.402681 -1.153979 -0.878204 8 C -1.650485 9.254645 0.404310 -0.019979 0.579980 0.258699 9 H -0.003600 0.404310 0.541551 -0.004799 0.001727 0.000813 10 H 0.402681 -0.019979 -0.004799 0.528415 0.017745 -0.002463 11 C -1.153979 0.579980 0.001727 0.017745 6.632173 1.315821 12 C -0.878204 0.258699 0.000813 -0.002463 1.315821 9.819990 13 C 0.258699 -0.201044 -0.000127 -0.004566 -1.081585 -1.650485 14 C 0.044795 0.061922 -0.000043 -0.000026 -0.539839 -0.468827 15 C 0.038001 -0.159719 -0.000013 -0.002687 -0.309885 -0.864402 16 C 1.033348 0.022411 -0.001841 0.019185 -0.031532 -0.984898 17 H 0.022357 -0.006674 0.000047 0.000987 -0.054269 -0.018750 18 H 0.002249 -0.000342 0.000000 0.000042 0.017140 -0.012915 19 O 0.001944 0.000103 0.000000 0.000005 -0.038472 0.004540 20 C 0.002135 0.000177 0.000000 -0.000009 -0.029840 -0.111905 21 H 0.000003 -0.000001 0.000000 0.000000 0.000939 0.004436 22 H -0.000092 0.000004 0.000000 0.000000 0.002820 0.024681 23 H 0.000016 -0.000004 0.000000 0.000000 -0.003060 -0.003315 24 H 0.000813 -0.000127 0.000000 0.000001 0.037348 -0.003600 25 H -0.002463 -0.004566 0.000001 0.000089 -0.027660 0.402681 26 H -0.018750 -0.006776 0.000089 -0.000415 0.012634 0.022357 27 H -0.012915 0.037981 -0.000270 0.000078 0.002201 0.002249 28 H 0.004436 0.008441 0.000449 -0.000002 -0.000040 0.000003 29 H 0.024681 -0.003646 -0.002362 0.000078 -0.000628 -0.000092 30 H -0.003315 0.028587 -0.001848 0.000005 0.000216 0.000016 13 14 15 16 17 18 1 C 0.000177 0.000097 -0.000332 -0.003340 -0.000022 0.000000 2 O 0.000103 -0.000008 -0.000029 -0.003472 0.000004 0.000000 3 C 0.061922 0.002736 0.013874 -0.025327 -0.000207 0.000008 4 C -0.159719 0.013874 -0.024111 0.183500 -0.001631 -0.000050 5 C 0.022411 -0.025327 0.183500 -0.881186 -0.004311 -0.001135 6 C 0.579980 -0.150922 -0.049163 0.106639 0.012634 0.002201 7 C 0.258699 0.044795 0.038001 1.033348 0.022357 0.002249 8 C -0.201044 0.061922 -0.159719 0.022411 -0.006674 -0.000342 9 H -0.000127 -0.000043 -0.000013 -0.001841 0.000047 0.000000 10 H -0.004566 -0.000026 -0.002687 0.019185 0.000987 0.000042 11 C -1.081585 -0.539839 -0.309885 -0.031532 -0.054269 0.017140 12 C -1.650485 -0.468827 -0.864402 -0.984898 -0.018750 -0.012915 13 C 9.254645 0.365827 -1.334355 -0.710968 -0.006776 0.037981 14 C 0.365827 6.301757 0.454032 -0.146132 0.001557 0.007017 15 C -1.334355 0.454032 8.938517 -0.467610 -0.006604 0.355493 16 C -0.710968 -0.146132 -0.467610 7.955674 0.406896 -0.056214 17 H -0.006776 0.001557 -0.006604 0.406896 0.527638 -0.004914 18 H 0.037981 0.007017 0.355493 -0.056214 -0.004914 0.521242 19 O 0.167577 0.395332 -0.648202 -0.001771 -0.000406 0.004804 20 C -0.156590 -0.032811 0.085805 0.047140 0.000096 -0.001267 21 H 0.008441 0.013968 -0.000327 -0.001570 0.000000 -0.000049 22 H -0.003646 -0.029763 0.006172 -0.003320 -0.000002 0.000084 23 H 0.028587 -0.028053 -0.004460 -0.001359 0.000000 0.000085 24 H 0.404310 -0.075631 -0.009600 -0.000762 0.000089 -0.000270 25 H -0.019979 -0.018423 -0.008030 -0.010981 -0.000415 0.000078 26 H -0.006674 -0.000207 -0.001631 -0.004311 0.000081 0.000001 27 H -0.000342 0.000008 -0.000050 -0.001135 0.000001 0.000000 28 H -0.000001 0.000000 0.000000 -0.000010 0.000000 0.000000 29 H 0.000004 -0.000004 -0.000002 0.000357 0.000000 0.000000 30 H -0.000004 0.000003 0.000005 -0.000103 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000008 0.000097 0.000000 -0.000004 0.000003 -0.000043 4 C -0.000029 -0.000332 0.000000 -0.000002 0.000005 -0.000013 5 C -0.003472 -0.003340 -0.000010 0.000357 -0.000103 -0.001841 6 C 0.005645 0.006480 -0.000040 -0.000628 0.000216 0.001727 7 C 0.001944 0.002135 0.000003 -0.000092 0.000016 0.000813 8 C 0.000103 0.000177 -0.000001 0.000004 -0.000004 -0.000127 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000005 -0.000009 0.000000 0.000000 0.000000 0.000001 11 C -0.038472 -0.029840 0.000939 0.002820 -0.003060 0.037348 12 C 0.004540 -0.111905 0.004436 0.024681 -0.003315 -0.003600 13 C 0.167577 -0.156590 0.008441 -0.003646 0.028587 0.404310 14 C 0.395332 -0.032811 0.013968 -0.029763 -0.028053 -0.075631 15 C -0.648202 0.085805 -0.000327 0.006172 -0.004460 -0.009600 16 C -0.001771 0.047140 -0.001570 -0.003320 -0.001359 -0.000762 17 H -0.000406 0.000096 0.000000 -0.000002 0.000000 0.000089 18 H 0.004804 -0.001267 -0.000049 0.000084 0.000085 -0.000270 19 O 8.392114 0.153271 -0.059325 -0.035255 -0.036596 -0.006399 20 C 0.153271 5.076949 0.409368 0.416384 0.424066 -0.002720 21 H -0.059325 0.409368 0.506831 -0.024016 -0.024126 0.000449 22 H -0.035255 0.416384 -0.024016 0.535481 -0.047344 -0.002362 23 H -0.036596 0.424066 -0.024126 -0.047344 0.537132 -0.001848 24 H -0.006399 -0.002720 0.000449 -0.002362 -0.001848 0.541551 25 H -0.000395 -0.000076 -0.000002 0.000078 0.000005 -0.004799 26 H 0.000004 -0.000022 0.000000 0.000000 0.000000 0.000047 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000009 0.000096 -0.001267 0.409368 0.416384 0.424066 2 O 0.000005 -0.000406 0.004804 -0.059325 -0.035255 -0.036596 3 C -0.000026 0.001557 0.007017 0.013968 -0.029763 -0.028053 4 C -0.002687 -0.006604 0.355493 -0.000327 0.006172 -0.004460 5 C 0.019185 0.406896 -0.056214 -0.001570 -0.003320 -0.001359 6 C 0.017745 -0.054269 0.017140 0.000939 0.002820 -0.003060 7 C -0.002463 -0.018750 -0.012915 0.004436 0.024681 -0.003315 8 C -0.004566 -0.006776 0.037981 0.008441 -0.003646 0.028587 9 H 0.000001 0.000089 -0.000270 0.000449 -0.002362 -0.001848 10 H 0.000089 -0.000415 0.000078 -0.000002 0.000078 0.000005 11 C -0.027660 0.012634 0.002201 -0.000040 -0.000628 0.000216 12 C 0.402681 0.022357 0.002249 0.000003 -0.000092 0.000016 13 C -0.019979 -0.006674 -0.000342 -0.000001 0.000004 -0.000004 14 C -0.018423 -0.000207 0.000008 0.000000 -0.000004 0.000003 15 C -0.008030 -0.001631 -0.000050 0.000000 -0.000002 0.000005 16 C -0.010981 -0.004311 -0.001135 -0.000010 0.000357 -0.000103 17 H -0.000415 0.000081 0.000001 0.000000 0.000000 0.000000 18 H 0.000078 0.000001 0.000000 0.000000 0.000000 0.000000 19 O -0.000395 0.000004 0.000000 0.000000 0.000000 0.000000 20 C -0.000076 -0.000022 0.000000 0.000000 0.000000 0.000000 21 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000078 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.004799 0.000047 0.000000 0.000000 0.000000 0.000000 25 H 0.528415 0.000987 0.000042 0.000000 0.000000 0.000000 26 H 0.000987 0.527638 -0.004914 0.000000 -0.000002 0.000000 27 H 0.000042 -0.004914 0.521242 -0.000049 0.000084 0.000085 28 H 0.000000 0.000000 -0.000049 0.506831 -0.024016 -0.024126 29 H 0.000000 -0.000002 0.000084 -0.024016 0.535481 -0.047344 30 H 0.000000 0.000000 0.000085 -0.024126 -0.047344 0.537132 Mulliken charges: 1 1 C -0.283058 2 O -0.295008 3 C -0.146910 4 C -0.184187 5 C -0.437306 6 C 1.021189 7 C -0.822675 8 C 0.146197 9 H 0.123679 10 H 0.131200 11 C 1.021189 12 C -0.822675 13 C 0.146197 14 C -0.146910 15 C -0.184187 16 C -0.437306 17 H 0.132594 18 H 0.128729 19 O -0.295008 20 C -0.283058 21 H 0.165030 22 H 0.160373 23 H 0.160153 24 H 0.123679 25 H 0.131200 26 H 0.132594 27 H 0.128729 28 H 0.165030 29 H 0.160373 30 H 0.160153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.202498 2 O -0.295008 3 C -0.146910 4 C -0.055458 5 C -0.304711 6 C 1.021189 7 C -0.691475 8 C 0.269876 11 C 1.021189 12 C -0.691475 13 C 0.269876 14 C -0.146910 15 C -0.055458 16 C -0.304711 19 O -0.295008 20 C 0.202498 APT charges: 1 1 C 0.509917 2 O -1.026795 3 C 0.678689 4 C -0.167337 5 C 0.002241 6 C 0.010638 7 C 0.009190 8 C -0.193157 9 H 0.053055 10 H 0.051733 11 C 0.010638 12 C 0.009190 13 C -0.193157 14 C 0.678689 15 C -0.167337 16 C 0.002241 17 H 0.053359 18 H 0.058080 19 O -1.026795 20 C 0.509917 21 H 0.003313 22 H -0.021413 23 H -0.021513 24 H 0.053055 25 H 0.051733 26 H 0.053359 27 H 0.058080 28 H 0.003313 29 H -0.021413 30 H -0.021513 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.470305 2 O -1.026795 3 C 0.678689 4 C -0.109257 5 C 0.055600 6 C 0.010638 7 C 0.060923 8 C -0.140102 11 C 0.010638 12 C 0.060923 13 C -0.140102 14 C 0.678689 15 C -0.109257 16 C 0.055600 19 O -1.026795 20 C 0.470305 Electronic spatial extent (au): = 5783.6980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7887 Tot= 0.7887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.8679 YY= -75.1212 ZZ= -98.9572 XY= -12.9341 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5525 YY= 12.1943 ZZ= -11.6418 XY= -12.9341 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.9495 XYY= 0.0000 XXY= 0.0000 XXZ= -3.1446 XZZ= 0.0000 YZZ= 0.0000 YYZ= 28.0101 XYZ= -10.6111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -595.6547 YYYY= -5765.8008 ZZZZ= -198.8231 XXXY= -5.9689 XXXZ= 0.0000 YYYX= -374.4019 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1228.1917 XXZZ= -136.6001 YYZZ= -1201.6013 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.6207 N-N= 9.888327596817D+02 E-N=-3.589590982605D+03 KE= 6.896547969955D+02 Symmetry A KE= 3.463309686891D+02 Symmetry B KE= 3.433238283063D+02 Exact polarizability: 154.756 -2.820 277.208 0.000 0.000 105.373 Approx polarizability: 225.211 1.550 282.406 0.000 0.000 147.957 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 --- -22.3612 -1.0126 0.0003 0.0008 0.0008 7.3164 Low frequencies --- 33.8332 59.4834 64.2299 Diagonal vibrational polarizability: 8.4640900 28.6606471 91.3670597 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 B Frequencies -- 33.8309 59.4632 63.8279 Red. masses -- 3.3934 4.2441 3.5818 Frc consts -- 0.0023 0.0088 0.0086 IR Inten -- 2.9179 0.6219 0.6833 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.25 -0.03 -0.01 0.01 0.17 0.02 0.15 2 8 -0.01 0.00 0.04 0.04 0.00 0.17 0.07 -0.02 -0.04 3 6 -0.01 0.00 -0.01 0.01 0.00 0.05 0.00 -0.01 -0.06 4 6 -0.03 0.02 -0.09 0.05 0.01 0.13 -0.01 -0.05 -0.02 5 6 -0.02 0.02 -0.13 0.04 0.02 0.05 -0.06 -0.04 -0.01 6 6 -0.01 0.00 -0.10 0.00 0.00 -0.11 -0.09 0.00 -0.03 7 6 0.00 -0.02 -0.04 -0.05 -0.01 -0.21 -0.09 0.04 -0.11 8 6 0.00 -0.02 0.00 -0.04 -0.01 -0.14 -0.04 0.04 -0.12 9 1 0.01 -0.03 0.06 -0.08 -0.02 -0.21 -0.03 0.07 -0.16 10 1 0.02 -0.03 -0.03 -0.09 -0.01 -0.32 -0.12 0.08 -0.14 11 6 0.01 0.00 -0.10 0.00 0.00 -0.11 -0.09 0.00 0.03 12 6 0.00 0.02 -0.04 0.05 0.01 -0.21 -0.09 0.04 0.11 13 6 0.00 0.02 0.00 0.04 0.01 -0.14 -0.04 0.04 0.12 14 6 0.01 0.00 -0.01 -0.01 0.00 0.05 0.00 -0.01 0.06 15 6 0.03 -0.02 -0.09 -0.05 -0.01 0.13 -0.01 -0.05 0.02 16 6 0.02 -0.02 -0.13 -0.04 -0.02 0.05 -0.06 -0.04 0.01 17 1 0.03 -0.03 -0.17 -0.08 -0.03 0.11 -0.06 -0.07 -0.04 18 1 0.04 -0.03 -0.10 -0.10 -0.02 0.27 0.02 -0.08 -0.01 19 8 0.01 0.00 0.04 -0.04 0.00 0.17 0.07 -0.02 0.04 20 6 -0.05 0.02 0.25 0.03 0.01 0.01 0.17 0.02 -0.15 21 1 -0.06 0.02 0.33 0.01 0.01 0.12 0.24 0.01 -0.25 22 1 0.03 -0.07 0.34 -0.09 -0.02 -0.15 0.10 0.18 -0.21 23 1 -0.16 0.13 0.26 0.22 0.04 -0.05 0.24 -0.09 -0.15 24 1 -0.01 0.03 0.06 0.08 0.02 -0.21 -0.03 0.07 0.16 25 1 -0.02 0.03 -0.03 0.09 0.01 -0.32 -0.12 0.08 0.14 26 1 -0.03 0.03 -0.17 0.08 0.03 0.11 -0.06 -0.07 0.04 27 1 -0.04 0.03 -0.10 0.10 0.02 0.27 0.02 -0.08 0.01 28 1 0.06 -0.02 0.33 -0.01 -0.01 0.12 0.24 0.01 0.25 29 1 -0.03 0.07 0.34 0.09 0.02 -0.15 0.10 0.18 0.21 30 1 0.16 -0.13 0.26 -0.22 -0.04 -0.05 0.24 -0.09 0.15 4 5 6 B A B Frequencies -- 88.4774 100.5579 163.5416 Red. masses -- 4.1021 3.8696 4.4283 Frc consts -- 0.0189 0.0231 0.0698 IR Inten -- 0.3668 3.5981 0.8066 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 -0.16 -0.06 -0.01 -0.11 -0.08 -0.05 0.01 2 8 0.13 -0.03 0.12 0.05 -0.01 0.18 0.04 0.01 0.20 3 6 0.04 -0.01 0.08 0.03 -0.01 0.08 0.01 0.01 -0.04 4 6 -0.02 -0.06 0.01 -0.01 0.01 -0.07 -0.01 0.03 -0.15 5 6 -0.11 -0.05 -0.03 -0.03 0.01 -0.16 0.01 0.02 -0.16 6 6 -0.12 0.00 0.00 0.00 0.00 -0.09 0.04 0.00 -0.07 7 6 -0.07 0.05 0.05 0.04 -0.02 0.04 0.02 -0.01 -0.12 8 6 0.01 0.04 0.09 0.05 -0.02 0.13 0.00 -0.01 -0.12 9 1 0.06 0.08 0.13 0.09 -0.03 0.24 -0.02 -0.03 -0.11 10 1 -0.08 0.09 0.07 0.06 -0.04 0.09 0.03 -0.02 -0.11 11 6 -0.12 0.00 0.00 0.00 0.00 -0.09 0.04 0.00 0.07 12 6 -0.07 0.05 -0.05 -0.04 0.02 0.04 0.02 -0.01 0.12 13 6 0.01 0.04 -0.09 -0.05 0.02 0.13 0.00 -0.01 0.12 14 6 0.04 -0.01 -0.08 -0.03 0.01 0.08 0.01 0.01 0.04 15 6 -0.02 -0.06 -0.01 0.01 -0.01 -0.07 -0.01 0.03 0.15 16 6 -0.11 -0.05 0.03 0.03 -0.01 -0.16 0.01 0.02 0.16 17 1 -0.15 -0.09 0.08 0.06 -0.02 -0.26 0.00 0.03 0.20 18 1 -0.01 -0.10 0.01 0.04 -0.02 -0.12 -0.03 0.04 0.16 19 8 0.13 -0.03 -0.12 -0.05 0.01 0.18 0.04 0.01 -0.20 20 6 0.09 0.05 0.16 0.06 0.01 -0.11 -0.08 -0.05 -0.01 21 1 0.14 0.03 0.24 0.10 0.01 -0.18 -0.08 -0.03 -0.20 22 1 0.20 -0.02 0.28 -0.06 0.16 -0.24 0.09 -0.01 0.23 23 1 -0.08 0.21 0.18 0.23 -0.12 -0.13 -0.35 -0.14 0.08 24 1 0.06 0.08 -0.13 -0.09 0.03 0.24 -0.02 -0.03 0.11 25 1 -0.08 0.09 -0.07 -0.06 0.04 0.09 0.03 -0.02 0.11 26 1 -0.15 -0.09 -0.08 -0.06 0.02 -0.26 0.00 0.03 -0.20 27 1 -0.01 -0.10 -0.01 -0.04 0.02 -0.12 -0.03 0.04 -0.16 28 1 0.14 0.03 -0.24 -0.10 -0.01 -0.18 -0.08 -0.03 0.20 29 1 0.20 -0.02 -0.28 0.06 -0.16 -0.24 0.09 -0.01 -0.23 30 1 -0.08 0.21 -0.18 -0.23 0.12 -0.13 -0.35 -0.14 -0.08 7 8 9 A A A Frequencies -- 208.2973 236.6599 268.2581 Red. masses -- 3.7372 2.5912 2.5671 Frc consts -- 0.0955 0.0855 0.1088 IR Inten -- 0.6840 1.0830 0.0239 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.20 -0.03 0.01 -0.10 0.00 -0.09 0.00 0.03 2 8 0.03 0.06 0.07 0.04 -0.08 0.05 0.00 0.11 0.00 3 6 -0.08 0.07 0.00 -0.02 -0.07 -0.05 0.06 0.09 -0.04 4 6 -0.11 0.06 -0.05 -0.04 -0.07 -0.08 0.04 0.05 -0.04 5 6 -0.08 0.05 -0.01 -0.03 -0.06 0.01 0.03 0.04 0.01 6 6 -0.04 0.02 0.05 -0.01 -0.01 0.10 0.04 0.02 0.04 7 6 -0.06 0.04 0.01 -0.04 -0.03 0.04 0.07 0.07 0.03 8 6 -0.08 0.06 -0.03 -0.05 -0.03 -0.06 0.08 0.07 -0.02 9 1 -0.09 0.06 -0.04 -0.05 -0.01 -0.12 0.06 0.05 -0.05 10 1 -0.06 0.04 0.01 -0.03 -0.02 0.05 0.06 0.10 0.05 11 6 0.04 -0.02 0.05 0.01 0.01 0.10 -0.04 -0.02 0.04 12 6 0.06 -0.04 0.01 0.04 0.03 0.04 -0.07 -0.07 0.03 13 6 0.08 -0.06 -0.03 0.05 0.03 -0.06 -0.08 -0.07 -0.02 14 6 0.08 -0.07 0.00 0.02 0.07 -0.05 -0.06 -0.09 -0.04 15 6 0.11 -0.06 -0.05 0.04 0.07 -0.08 -0.04 -0.05 -0.04 16 6 0.08 -0.05 -0.01 0.03 0.06 0.01 -0.03 -0.04 0.01 17 1 0.07 -0.07 -0.03 0.06 0.09 0.00 -0.03 -0.04 0.00 18 1 0.12 -0.05 -0.08 0.05 0.07 -0.12 -0.06 -0.01 -0.07 19 8 -0.03 -0.06 0.07 -0.04 0.08 0.05 0.00 -0.11 0.00 20 6 -0.11 -0.20 -0.03 -0.01 0.10 0.00 0.09 0.00 0.03 21 1 -0.28 -0.15 0.03 -0.11 0.10 0.31 0.07 -0.03 0.39 22 1 -0.17 -0.35 -0.13 -0.16 -0.11 -0.24 -0.04 -0.17 -0.19 23 1 0.03 -0.23 -0.07 0.25 0.30 -0.11 0.30 0.28 -0.08 24 1 0.09 -0.06 -0.04 0.05 0.01 -0.12 -0.06 -0.05 -0.05 25 1 0.06 -0.04 0.01 0.03 0.02 0.05 -0.06 -0.10 0.05 26 1 -0.07 0.07 -0.03 -0.06 -0.09 0.00 0.03 0.04 0.00 27 1 -0.12 0.05 -0.08 -0.05 -0.07 -0.12 0.06 0.01 -0.07 28 1 0.28 0.15 0.03 0.11 -0.10 0.31 -0.07 0.03 0.39 29 1 0.17 0.35 -0.13 0.16 0.11 -0.24 0.04 0.17 -0.19 30 1 -0.03 0.23 -0.07 -0.25 -0.30 -0.11 -0.30 -0.28 -0.08 10 11 12 B B A Frequencies -- 277.6608 289.5426 309.5267 Red. masses -- 1.2534 2.5381 1.9876 Frc consts -- 0.0569 0.1254 0.1122 IR Inten -- 0.6760 4.1953 1.7592 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.02 0.08 0.14 -0.02 0.04 0.03 -0.02 2 8 -0.01 -0.01 -0.02 -0.02 -0.02 0.05 -0.04 -0.03 -0.08 3 6 -0.03 0.00 -0.01 -0.08 -0.02 0.01 -0.02 -0.03 0.05 4 6 -0.02 0.01 0.00 -0.06 0.03 -0.02 0.01 0.00 0.08 5 6 0.01 0.01 0.02 0.04 0.02 -0.02 0.01 0.00 -0.03 6 6 0.02 -0.01 0.02 0.07 -0.03 -0.01 0.00 -0.01 -0.09 7 6 0.02 -0.02 0.05 0.02 -0.08 -0.04 0.01 -0.04 0.01 8 6 -0.02 -0.02 0.01 -0.07 -0.07 -0.02 0.00 -0.04 0.08 9 1 -0.04 -0.02 -0.02 -0.09 -0.10 0.00 -0.01 -0.05 0.09 10 1 0.03 -0.04 0.06 0.05 -0.14 -0.05 0.03 -0.08 0.02 11 6 0.02 -0.01 -0.02 0.07 -0.03 0.01 0.00 0.01 -0.09 12 6 0.02 -0.02 -0.05 0.02 -0.08 0.04 -0.01 0.04 0.01 13 6 -0.02 -0.02 -0.01 -0.07 -0.07 0.02 0.00 0.04 0.08 14 6 -0.03 0.00 0.01 -0.08 -0.02 -0.01 0.02 0.03 0.05 15 6 -0.02 0.01 0.00 -0.06 0.03 0.02 -0.01 0.00 0.08 16 6 0.01 0.01 -0.02 0.04 0.02 0.02 -0.01 0.00 -0.03 17 1 0.02 0.02 -0.01 0.08 0.07 0.01 -0.02 -0.02 -0.04 18 1 -0.03 0.02 0.00 -0.09 0.09 0.01 -0.01 -0.04 0.13 19 8 -0.01 -0.01 0.02 -0.02 -0.02 -0.05 0.04 0.03 -0.08 20 6 0.03 0.04 0.02 0.08 0.14 0.02 -0.04 -0.03 -0.02 21 1 0.21 0.01 -0.35 0.15 0.08 0.32 -0.22 0.00 0.33 22 1 0.16 0.35 0.25 -0.01 0.05 -0.13 -0.12 -0.35 -0.21 23 1 -0.23 -0.19 0.13 0.20 0.41 -0.06 0.17 0.20 -0.12 24 1 -0.04 -0.02 0.02 -0.09 -0.10 0.00 0.01 0.05 0.09 25 1 0.03 -0.04 -0.06 0.05 -0.14 0.05 -0.03 0.08 0.02 26 1 0.02 0.02 0.01 0.08 0.07 -0.01 0.02 0.02 -0.04 27 1 -0.03 0.02 0.00 -0.09 0.09 -0.01 0.01 0.04 0.13 28 1 0.21 0.01 0.35 0.15 0.08 -0.32 0.22 0.00 0.33 29 1 0.16 0.35 -0.25 -0.01 0.05 0.13 0.12 0.35 -0.21 30 1 -0.23 -0.19 -0.13 0.20 0.41 0.06 -0.17 -0.20 -0.12 13 14 15 B A B Frequencies -- 414.3707 427.8338 431.5143 Red. masses -- 5.0553 4.5458 3.1430 Frc consts -- 0.5114 0.4902 0.3448 IR Inten -- 0.0064 0.0340 0.8120 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.01 0.01 0.11 0.01 0.01 -0.03 0.00 2 8 0.07 -0.02 0.09 -0.08 -0.04 0.08 0.03 -0.01 0.03 3 6 -0.06 0.01 -0.16 -0.05 -0.05 -0.09 -0.02 0.00 -0.05 4 6 -0.07 0.01 -0.18 0.02 0.01 -0.09 0.03 0.00 0.10 5 6 0.04 0.01 0.23 0.19 -0.01 0.06 -0.04 0.01 -0.08 6 6 0.02 0.03 0.16 0.15 -0.03 0.01 0.01 0.01 0.04 7 6 -0.01 0.02 0.10 0.15 -0.09 0.02 0.05 0.00 0.18 8 6 -0.03 0.03 -0.03 0.01 -0.10 -0.04 -0.07 0.01 -0.17 9 1 0.00 0.04 0.03 0.00 -0.13 0.01 -0.12 0.02 -0.30 10 1 -0.02 0.03 0.09 0.20 -0.18 0.04 0.12 0.00 0.37 11 6 0.02 0.03 -0.16 -0.15 0.03 0.01 0.01 0.01 -0.04 12 6 -0.01 0.02 -0.10 -0.15 0.09 0.02 0.05 0.00 -0.18 13 6 -0.03 0.03 0.03 -0.01 0.10 -0.04 -0.07 0.01 0.17 14 6 -0.06 0.01 0.16 0.05 0.05 -0.09 -0.02 0.00 0.05 15 6 -0.07 0.01 0.18 -0.02 -0.01 -0.09 0.03 0.00 -0.10 16 6 0.04 0.01 -0.23 -0.19 0.01 0.06 -0.04 0.01 0.08 17 1 0.09 -0.01 -0.40 -0.26 -0.04 0.15 -0.08 0.02 0.20 18 1 -0.10 0.00 0.26 0.02 -0.10 -0.08 0.08 0.00 -0.25 19 8 0.07 -0.02 -0.09 0.08 0.04 0.08 0.03 -0.01 -0.03 20 6 0.02 -0.07 -0.01 -0.01 -0.11 0.01 0.01 -0.03 0.00 21 1 -0.08 -0.04 0.09 -0.16 -0.05 -0.09 -0.05 -0.02 0.09 22 1 0.03 -0.21 -0.02 0.01 -0.18 0.02 -0.01 -0.11 -0.05 23 1 0.03 0.00 -0.02 0.02 -0.27 0.03 0.06 0.03 -0.03 24 1 0.00 0.04 -0.03 0.00 0.13 0.01 -0.12 0.02 0.30 25 1 -0.02 0.03 -0.09 -0.20 0.18 0.04 0.12 0.00 -0.37 26 1 0.09 -0.01 0.40 0.26 0.04 0.15 -0.08 0.02 -0.20 27 1 -0.10 0.00 -0.26 -0.02 0.10 -0.08 0.08 0.00 0.25 28 1 -0.08 -0.04 -0.09 0.16 0.05 -0.09 -0.05 -0.02 -0.09 29 1 0.03 -0.21 0.02 -0.01 0.18 0.02 -0.01 -0.11 0.05 30 1 0.03 0.00 0.02 -0.02 0.27 0.03 0.06 0.03 0.03 16 17 18 A B A Frequencies -- 435.2857 460.8785 509.3800 Red. masses -- 3.0229 4.8959 3.4498 Frc consts -- 0.3375 0.6127 0.5274 IR Inten -- 0.0009 2.5388 4.1232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.09 -0.19 -0.04 0.06 -0.12 -0.02 2 8 -0.01 0.00 0.01 0.08 -0.12 -0.05 0.12 0.00 0.00 3 6 0.00 0.00 -0.01 -0.09 -0.05 0.08 -0.11 0.05 -0.09 4 6 0.05 0.00 0.13 -0.04 0.09 0.03 -0.08 0.09 0.02 5 6 -0.03 0.00 -0.14 0.05 0.12 -0.05 0.05 0.09 0.04 6 6 0.02 0.00 0.01 0.05 0.14 -0.04 0.03 0.02 -0.08 7 6 0.06 -0.01 0.15 -0.03 0.04 -0.04 0.06 0.01 0.05 8 6 -0.05 0.00 -0.15 -0.13 0.04 0.08 -0.09 0.03 0.02 9 1 -0.10 0.00 -0.29 -0.15 0.00 0.08 -0.09 -0.06 0.16 10 1 0.13 -0.03 0.32 0.01 -0.09 -0.09 0.14 -0.06 0.19 11 6 -0.02 0.00 0.01 0.05 0.14 0.04 -0.03 -0.02 -0.08 12 6 -0.06 0.01 0.15 -0.03 0.04 0.04 -0.06 -0.01 0.05 13 6 0.05 0.00 -0.15 -0.13 0.04 -0.08 0.09 -0.03 0.02 14 6 0.00 0.00 -0.01 -0.09 -0.05 -0.08 0.11 -0.05 -0.09 15 6 -0.05 0.00 0.13 -0.04 0.09 -0.03 0.08 -0.09 0.02 16 6 0.03 0.00 -0.14 0.05 0.12 0.05 -0.05 -0.09 0.04 17 1 0.09 0.00 -0.29 0.06 0.14 0.07 -0.16 -0.17 0.19 18 1 -0.10 0.00 0.27 -0.13 0.27 -0.06 0.07 -0.19 0.19 19 8 0.01 0.00 0.01 0.08 -0.12 0.05 -0.12 0.00 0.00 20 6 0.00 -0.02 0.01 0.09 -0.19 0.04 -0.06 0.12 -0.02 21 1 0.01 -0.01 -0.07 0.02 -0.16 -0.01 0.10 0.06 0.02 22 1 0.03 0.01 0.05 0.10 -0.23 0.04 -0.09 0.25 -0.03 23 1 -0.04 -0.07 0.03 0.10 -0.26 0.05 -0.06 0.20 -0.03 24 1 0.10 0.00 -0.29 -0.15 0.00 -0.08 0.09 0.06 0.16 25 1 -0.13 0.03 0.32 0.01 -0.09 0.09 -0.14 0.06 0.19 26 1 -0.09 0.00 -0.29 0.06 0.14 -0.07 0.16 0.17 0.19 27 1 0.10 0.00 0.27 -0.13 0.27 0.06 -0.07 0.19 0.19 28 1 -0.01 0.01 -0.07 0.02 -0.16 0.01 -0.10 -0.06 0.02 29 1 -0.03 -0.01 0.05 0.10 -0.23 -0.04 0.09 -0.25 -0.03 30 1 0.04 0.07 0.03 0.10 -0.26 -0.05 0.06 -0.20 -0.03 19 20 21 A B B Frequencies -- 541.6405 563.0224 567.9109 Red. masses -- 2.7152 2.6375 3.5181 Frc consts -- 0.4693 0.4926 0.6685 IR Inten -- 21.2183 20.6439 25.4909 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.00 -0.02 0.00 0.01 -0.03 0.00 2 8 0.02 -0.01 -0.05 0.06 0.07 -0.05 0.12 0.11 -0.02 3 6 0.00 0.01 0.17 0.03 0.05 0.14 -0.07 0.10 -0.08 4 6 -0.04 0.05 0.00 -0.07 0.01 0.00 -0.12 0.00 0.06 5 6 0.06 0.04 -0.06 -0.04 0.00 0.01 -0.03 -0.02 0.01 6 6 0.10 0.00 0.11 0.04 -0.07 0.13 -0.01 -0.11 -0.12 7 6 0.06 0.00 -0.06 0.02 -0.04 -0.01 0.07 -0.05 -0.03 8 6 -0.05 0.01 0.00 -0.01 -0.01 -0.03 -0.01 -0.01 0.03 9 1 -0.18 -0.05 -0.25 -0.16 -0.07 -0.30 -0.01 -0.15 0.28 10 1 0.00 -0.06 -0.30 -0.09 0.00 -0.25 0.14 -0.04 0.17 11 6 -0.10 0.00 0.11 0.04 -0.07 -0.13 -0.01 -0.11 0.12 12 6 -0.06 0.00 -0.06 0.02 -0.04 0.01 0.07 -0.05 0.03 13 6 0.05 -0.01 0.00 -0.01 -0.01 0.03 -0.01 -0.01 -0.03 14 6 0.00 -0.01 0.17 0.03 0.05 -0.14 -0.07 0.10 0.08 15 6 0.04 -0.05 0.00 -0.07 0.01 0.00 -0.12 0.00 -0.06 16 6 -0.06 -0.04 -0.06 -0.04 0.00 -0.01 -0.03 -0.02 -0.01 17 1 -0.01 -0.11 -0.30 -0.11 0.05 0.25 0.12 0.09 -0.19 18 1 0.17 -0.14 -0.25 -0.16 -0.02 0.31 -0.02 -0.03 -0.29 19 8 -0.02 0.01 -0.05 0.06 0.07 0.05 0.12 0.11 0.02 20 6 -0.02 0.04 -0.01 0.00 -0.02 0.00 0.01 -0.03 0.00 21 1 0.02 0.02 0.00 -0.12 0.03 -0.03 -0.19 0.05 -0.07 22 1 -0.01 0.06 0.01 0.00 -0.09 -0.01 0.05 -0.17 0.03 23 1 -0.06 0.09 -0.01 0.05 -0.10 0.01 0.02 -0.16 0.02 24 1 0.18 0.05 -0.25 -0.16 -0.07 0.30 -0.01 -0.15 -0.28 25 1 0.00 0.06 -0.30 -0.09 0.00 0.25 0.14 -0.04 -0.17 26 1 0.01 0.11 -0.30 -0.11 0.05 -0.25 0.12 0.09 0.19 27 1 -0.17 0.14 -0.25 -0.16 -0.02 -0.31 -0.02 -0.03 0.29 28 1 -0.02 -0.02 0.00 -0.12 0.03 0.03 -0.19 0.05 0.07 29 1 0.01 -0.06 0.01 0.00 -0.09 0.01 0.05 -0.17 -0.03 30 1 0.06 -0.09 -0.01 0.05 -0.10 -0.01 0.02 -0.16 -0.02 22 23 24 A B A Frequencies -- 646.1050 657.6934 677.6164 Red. masses -- 6.6650 6.7851 5.2534 Frc consts -- 1.6393 1.7292 1.4212 IR Inten -- 1.1079 2.3162 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.02 -0.04 0.02 0.01 -0.02 0.05 0.01 2 8 -0.01 -0.05 0.00 -0.04 -0.02 0.01 0.13 0.18 -0.04 3 6 0.07 -0.02 0.01 -0.06 -0.01 0.05 0.01 0.08 0.02 4 6 0.16 0.23 -0.06 -0.12 -0.19 0.02 -0.10 -0.06 0.03 5 6 -0.07 0.26 0.05 0.15 -0.22 -0.02 -0.06 -0.07 0.04 6 6 -0.05 0.03 0.04 0.07 0.01 -0.02 0.00 -0.09 -0.01 7 6 -0.13 -0.15 0.06 0.17 0.19 -0.02 0.01 -0.21 0.00 8 6 0.09 -0.17 -0.05 -0.11 0.21 0.03 0.05 -0.19 -0.04 9 1 0.13 -0.06 -0.14 -0.19 0.14 -0.06 -0.06 -0.32 -0.05 10 1 -0.17 -0.10 0.02 0.19 0.11 -0.08 0.02 -0.22 0.01 11 6 0.05 -0.03 0.04 0.07 0.01 0.02 0.00 0.09 -0.01 12 6 0.13 0.15 0.06 0.17 0.19 0.02 -0.01 0.21 0.00 13 6 -0.09 0.17 -0.05 -0.11 0.21 -0.03 -0.05 0.19 -0.04 14 6 -0.07 0.02 0.01 -0.06 -0.01 -0.05 -0.01 -0.08 0.02 15 6 -0.16 -0.23 -0.06 -0.12 -0.19 -0.02 0.10 0.06 0.03 16 6 0.07 -0.26 0.05 0.15 -0.22 0.02 0.06 0.07 0.04 17 1 0.12 -0.21 0.02 0.17 -0.17 0.08 0.05 0.02 -0.01 18 1 -0.14 -0.22 -0.14 -0.19 -0.11 0.06 0.07 0.19 -0.07 19 8 0.01 0.05 0.00 -0.04 -0.02 -0.01 -0.13 -0.18 -0.04 20 6 -0.05 0.04 -0.02 -0.04 0.02 -0.01 0.02 -0.05 0.01 21 1 -0.09 0.05 -0.03 0.00 0.01 0.01 0.25 -0.14 0.09 22 1 -0.04 0.01 -0.01 -0.05 0.05 -0.02 -0.01 0.11 0.00 23 1 -0.05 0.01 -0.01 -0.04 0.05 -0.02 -0.01 0.11 -0.01 24 1 -0.13 0.06 -0.14 -0.19 0.14 0.06 0.06 0.32 -0.05 25 1 0.17 0.10 0.02 0.19 0.11 0.08 -0.02 0.22 0.01 26 1 -0.12 0.21 0.02 0.17 -0.17 -0.08 -0.05 -0.02 -0.01 27 1 0.14 0.22 -0.14 -0.19 -0.11 -0.06 -0.07 -0.19 -0.07 28 1 0.09 -0.05 -0.03 0.00 0.01 -0.01 -0.25 0.14 0.09 29 1 0.04 -0.01 -0.01 -0.05 0.05 0.02 0.01 -0.11 0.00 30 1 0.05 -0.01 -0.01 -0.04 0.05 0.02 0.01 -0.11 -0.01 25 26 27 A B B Frequencies -- 742.8384 762.5820 814.6300 Red. masses -- 3.4056 3.4560 5.2368 Frc consts -- 1.1072 1.1841 2.0475 IR Inten -- 1.0392 0.8744 24.3140 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 -0.05 0.08 0.02 2 8 0.01 0.01 0.01 -0.01 0.00 -0.02 0.11 0.14 -0.03 3 6 -0.06 0.01 -0.16 0.06 0.00 0.18 0.00 -0.04 0.01 4 6 0.03 0.01 0.08 -0.02 0.02 -0.09 0.10 -0.06 -0.05 5 6 -0.03 0.01 -0.12 0.02 0.02 0.08 0.15 -0.10 -0.06 6 6 0.06 -0.01 0.18 -0.07 0.00 -0.20 0.01 0.12 -0.01 7 6 -0.02 -0.02 -0.11 0.02 -0.02 0.07 -0.18 -0.09 0.07 8 6 0.04 -0.03 0.09 -0.02 -0.01 -0.10 -0.14 -0.05 0.05 9 1 0.11 -0.06 0.34 -0.05 -0.01 -0.18 -0.13 0.00 -0.02 10 1 -0.06 -0.03 -0.22 0.14 -0.03 0.37 -0.11 -0.30 -0.01 11 6 -0.06 0.01 0.18 -0.07 0.00 0.20 0.01 0.12 0.01 12 6 0.02 0.02 -0.11 0.02 -0.02 -0.07 -0.18 -0.09 -0.07 13 6 -0.04 0.03 0.09 -0.02 -0.01 0.10 -0.14 -0.05 -0.05 14 6 0.06 -0.01 -0.16 0.06 0.00 -0.18 0.00 -0.04 -0.01 15 6 -0.03 -0.01 0.08 -0.02 0.02 0.09 0.10 -0.06 0.05 16 6 0.03 -0.01 -0.12 0.02 0.02 -0.08 0.15 -0.10 0.06 17 1 0.04 -0.03 -0.19 0.12 0.02 -0.32 0.07 -0.27 -0.03 18 1 -0.13 -0.02 0.39 -0.08 0.02 0.26 0.08 0.03 -0.03 19 8 -0.01 -0.01 0.01 -0.01 0.00 0.02 0.11 0.14 0.03 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.08 -0.02 21 1 0.01 -0.01 0.02 0.01 0.00 0.00 -0.26 0.16 -0.09 22 1 -0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.02 -0.06 -0.01 23 1 0.01 0.01 0.00 0.02 -0.01 0.00 -0.02 -0.06 0.00 24 1 -0.11 0.06 0.34 -0.05 -0.01 0.18 -0.13 0.00 0.02 25 1 0.06 0.03 -0.22 0.14 -0.03 -0.37 -0.11 -0.30 0.01 26 1 -0.04 0.03 -0.19 0.12 0.02 0.32 0.07 -0.27 0.03 27 1 0.13 0.02 0.39 -0.08 0.02 -0.26 0.08 0.03 0.03 28 1 -0.01 0.01 0.02 0.01 0.00 0.00 -0.26 0.16 0.09 29 1 0.02 -0.02 -0.01 -0.01 0.01 0.01 -0.02 -0.06 0.01 30 1 -0.01 -0.01 0.00 0.02 -0.01 0.00 -0.02 -0.06 0.00 28 29 30 A B A Frequencies -- 834.3601 837.2017 848.0020 Red. masses -- 1.3170 1.2620 4.2494 Frc consts -- 0.5402 0.5212 1.8004 IR Inten -- 20.9417 0.3022 13.5409 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 -0.04 0.05 0.02 2 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.07 0.08 -0.01 3 6 0.01 0.00 0.04 0.00 0.00 0.01 -0.03 -0.04 -0.07 4 6 0.02 0.00 0.02 0.02 -0.01 0.05 0.16 -0.01 -0.01 5 6 0.03 0.00 0.01 0.02 -0.01 0.03 0.17 -0.05 -0.02 6 6 0.01 0.00 0.02 0.01 0.01 0.02 -0.01 0.06 -0.03 7 6 -0.03 0.00 -0.05 -0.02 0.00 -0.05 -0.16 -0.03 0.08 8 6 -0.04 0.00 -0.07 -0.03 0.00 -0.06 -0.14 0.03 0.09 9 1 0.17 -0.01 0.49 0.16 -0.01 0.45 -0.17 0.13 -0.15 10 1 0.13 -0.03 0.36 0.10 -0.01 0.28 -0.17 -0.17 -0.12 11 6 -0.01 0.00 0.02 0.01 0.01 -0.02 0.01 -0.06 -0.03 12 6 0.03 0.00 -0.05 -0.02 0.00 0.05 0.16 0.03 0.08 13 6 0.04 0.00 -0.07 -0.03 0.00 0.06 0.14 -0.03 0.09 14 6 -0.01 0.00 0.04 0.00 0.00 -0.01 0.03 0.04 -0.07 15 6 -0.02 0.00 0.02 0.02 -0.01 -0.05 -0.16 0.01 -0.01 16 6 -0.03 0.00 0.01 0.02 -0.01 -0.03 -0.17 0.05 -0.02 17 1 0.04 0.01 -0.14 -0.09 0.00 0.25 0.01 0.16 -0.27 18 1 0.07 -0.03 -0.21 -0.10 0.00 0.30 -0.01 -0.12 -0.24 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.07 -0.08 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 0.02 21 1 0.00 -0.01 0.03 0.00 0.01 -0.03 0.18 -0.10 0.05 22 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.04 0.01 23 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.02 0.03 0.01 24 1 -0.17 0.01 0.49 0.16 -0.01 -0.45 0.17 -0.13 -0.15 25 1 -0.13 0.03 0.36 0.10 -0.01 -0.28 0.17 0.17 -0.12 26 1 -0.04 -0.01 -0.14 -0.09 0.00 -0.25 -0.01 -0.16 -0.27 27 1 -0.07 0.03 -0.21 -0.10 0.00 -0.30 0.01 0.12 -0.24 28 1 0.00 0.01 0.03 0.00 0.01 0.03 -0.18 0.10 0.05 29 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.04 0.01 30 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.01 31 32 33 A B A Frequencies -- 851.3303 872.4422 962.3506 Red. masses -- 1.7479 1.8087 1.3557 Frc consts -- 0.7464 0.8111 0.7398 IR Inten -- 68.3903 11.5527 0.0675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.02 -0.02 0.01 0.00 0.02 0.00 0.00 -0.01 3 6 0.03 -0.02 0.09 -0.03 0.00 -0.09 0.01 0.00 0.02 4 6 0.01 0.00 -0.10 0.03 0.01 0.08 -0.01 0.00 -0.03 5 6 0.02 -0.01 -0.08 0.02 0.00 0.05 0.01 0.00 0.03 6 6 0.01 0.01 0.04 -0.03 0.00 -0.10 0.00 0.00 -0.02 7 6 -0.04 -0.01 0.00 0.01 -0.01 0.03 0.03 0.00 0.08 8 6 -0.05 0.00 -0.01 0.02 -0.01 0.06 -0.03 0.00 -0.07 9 1 0.00 0.01 0.08 -0.12 -0.01 -0.33 0.13 0.00 0.36 10 1 0.01 -0.04 0.12 -0.04 -0.01 -0.12 -0.18 0.01 -0.48 11 6 -0.01 -0.01 0.04 -0.03 0.00 0.10 0.00 0.00 -0.02 12 6 0.04 0.01 0.00 0.01 -0.01 -0.03 -0.03 0.00 0.08 13 6 0.05 0.00 -0.01 0.02 -0.01 -0.06 0.03 0.00 -0.07 14 6 -0.03 0.02 0.09 -0.03 0.00 0.09 -0.01 0.00 0.02 15 6 -0.01 0.00 -0.10 0.03 0.01 -0.08 0.01 0.00 -0.03 16 6 -0.02 0.01 -0.08 0.02 0.00 -0.05 -0.01 0.00 0.03 17 1 -0.19 0.06 0.41 -0.11 0.01 0.29 0.07 -0.01 -0.18 18 1 -0.18 -0.04 0.45 -0.16 0.02 0.45 -0.06 0.01 0.17 19 8 -0.01 -0.02 -0.02 0.01 0.00 -0.02 0.00 0.00 -0.01 20 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.04 -0.03 0.02 -0.01 0.00 0.02 0.00 0.00 0.01 22 1 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 1 0.00 0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 24 1 0.00 -0.01 0.08 -0.12 -0.01 0.33 -0.13 0.00 0.36 25 1 -0.01 0.04 0.12 -0.04 -0.01 0.12 0.18 -0.01 -0.48 26 1 0.19 -0.06 0.41 -0.11 0.01 -0.29 -0.07 0.01 -0.18 27 1 0.18 0.04 0.45 -0.16 0.02 -0.45 0.06 -0.01 0.17 28 1 -0.04 0.03 0.02 -0.01 0.00 -0.02 0.00 0.00 0.01 29 1 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 30 1 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 34 35 36 B A B Frequencies -- 971.7376 987.0739 987.1175 Red. masses -- 1.4094 1.3445 1.3718 Frc consts -- 0.7841 0.7718 0.7876 IR Inten -- 0.3706 0.1461 0.2015 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 -0.01 0.00 0.03 0.00 0.07 -0.03 0.01 -0.07 5 6 -0.01 0.00 -0.01 -0.03 0.00 -0.08 0.04 -0.01 0.09 6 6 0.02 0.00 0.05 0.00 0.00 0.01 -0.01 0.00 -0.03 7 6 -0.04 0.00 -0.10 0.01 0.00 0.04 0.00 0.00 -0.01 8 6 0.02 0.00 0.07 -0.01 0.00 -0.02 0.01 -0.01 0.01 9 1 -0.12 0.03 -0.35 0.04 -0.01 0.14 -0.02 -0.01 -0.06 10 1 0.20 -0.01 0.54 -0.08 0.00 -0.21 0.02 0.01 0.07 11 6 0.02 0.00 -0.05 0.00 0.00 0.01 -0.01 0.00 0.03 12 6 -0.04 0.00 0.10 -0.01 0.00 0.04 0.00 0.00 0.01 13 6 0.02 0.00 -0.07 0.01 0.00 -0.02 0.01 -0.01 -0.01 14 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 15 6 0.00 -0.01 0.00 -0.03 0.00 0.07 -0.03 0.01 0.07 16 6 -0.01 0.00 0.01 0.03 0.00 -0.08 0.04 -0.01 -0.09 17 1 0.03 0.01 -0.06 -0.18 0.01 0.47 -0.20 0.01 0.51 18 1 0.00 -0.02 0.02 0.12 0.01 -0.38 0.12 0.02 -0.40 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 22 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.12 0.03 0.35 -0.04 0.01 0.14 -0.02 -0.01 0.06 25 1 0.20 -0.01 -0.54 0.08 0.00 -0.21 0.02 0.01 -0.07 26 1 0.03 0.01 0.06 0.18 -0.01 0.47 -0.20 0.01 -0.51 27 1 0.00 -0.02 -0.02 -0.12 -0.01 -0.38 0.12 0.02 0.40 28 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 29 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 B A B Frequencies -- 1021.4199 1036.2000 1064.4592 Red. masses -- 4.7362 2.5882 2.6510 Frc consts -- 2.9113 1.6373 1.7697 IR Inten -- 4.0341 0.0321 4.4590 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.02 0.00 -0.03 0.04 0.01 2 8 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 4 6 0.22 0.06 -0.08 0.12 0.00 -0.05 -0.02 -0.06 0.01 5 6 -0.09 0.03 0.04 -0.12 0.03 0.05 -0.12 0.04 0.04 6 6 -0.02 -0.17 0.00 0.00 -0.02 0.00 0.03 0.17 -0.01 7 6 0.09 0.01 -0.04 0.12 0.00 -0.05 0.10 0.01 -0.04 8 6 -0.21 0.10 0.08 -0.13 0.02 0.05 -0.01 -0.07 0.00 9 1 -0.32 -0.06 0.11 -0.27 -0.18 0.08 -0.10 -0.23 0.03 10 1 0.15 -0.12 -0.04 0.22 -0.20 -0.06 0.23 -0.26 -0.09 11 6 -0.02 -0.17 0.00 0.00 0.02 0.00 0.03 0.17 0.01 12 6 0.09 0.01 0.04 -0.12 0.00 -0.05 0.10 0.01 0.04 13 6 -0.21 0.10 -0.08 0.13 -0.02 0.05 -0.01 -0.07 0.00 14 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 15 6 0.22 0.06 0.08 -0.12 0.00 -0.05 -0.02 -0.06 -0.01 16 6 -0.09 0.03 -0.04 0.12 -0.03 0.05 -0.12 0.04 -0.04 17 1 -0.17 -0.09 -0.02 0.23 0.13 0.06 -0.26 -0.16 -0.09 18 1 0.33 -0.13 0.08 -0.26 0.27 -0.07 0.10 -0.34 0.03 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.01 20 6 0.01 0.01 0.00 0.00 -0.02 0.00 -0.03 0.04 -0.01 21 1 -0.03 0.02 -0.01 0.03 -0.03 0.01 -0.05 0.04 -0.02 22 1 0.01 -0.02 0.00 0.00 0.02 0.00 -0.02 0.01 -0.01 23 1 0.01 -0.03 0.01 0.00 0.02 0.00 -0.02 0.01 -0.01 24 1 -0.32 -0.06 -0.11 0.27 0.18 0.08 -0.10 -0.23 -0.03 25 1 0.15 -0.12 0.04 -0.22 0.20 -0.06 0.23 -0.26 0.09 26 1 -0.17 -0.09 0.02 -0.23 -0.13 0.06 -0.26 -0.16 0.09 27 1 0.33 -0.13 -0.08 0.26 -0.27 -0.07 0.10 -0.34 -0.03 28 1 -0.03 0.02 0.01 -0.03 0.03 0.01 -0.05 0.04 0.02 29 1 0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 0.01 0.01 30 1 0.01 -0.03 -0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 40 41 42 A B A Frequencies -- 1110.4188 1112.2886 1140.9604 Red. masses -- 5.4388 4.3287 1.2620 Frc consts -- 3.9512 3.1553 0.9679 IR Inten -- 6.5714 84.8196 1.0657 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.17 -0.07 -0.17 0.14 0.06 -0.02 -0.01 0.01 2 8 -0.20 0.12 0.07 0.17 -0.11 -0.06 0.01 -0.01 0.00 3 6 0.00 0.18 0.01 0.00 -0.15 -0.01 0.02 0.01 0.00 4 6 0.04 0.00 -0.01 -0.01 0.02 0.01 -0.02 -0.04 0.00 5 6 0.05 -0.08 -0.02 -0.03 0.06 0.01 0.00 0.05 0.00 6 6 -0.01 -0.01 0.00 -0.01 -0.07 0.00 0.02 0.00 0.00 7 6 -0.05 -0.04 0.02 0.03 0.03 -0.01 -0.03 -0.04 0.01 8 6 -0.02 0.01 0.01 0.00 0.01 0.00 -0.01 0.05 0.00 9 1 -0.11 -0.13 0.04 0.10 0.17 -0.04 0.12 0.25 -0.04 10 1 -0.06 -0.06 -0.01 -0.03 0.17 0.01 0.07 -0.27 -0.01 11 6 0.01 0.01 0.00 -0.01 -0.07 0.00 -0.02 0.00 0.00 12 6 0.05 0.04 0.02 0.03 0.03 0.01 0.03 0.04 0.01 13 6 0.02 -0.01 0.01 0.00 0.01 0.00 0.01 -0.05 0.00 14 6 0.00 -0.18 0.01 0.00 -0.15 0.01 -0.02 -0.01 0.00 15 6 -0.04 0.00 -0.01 -0.01 0.02 -0.01 0.02 0.04 0.00 16 6 -0.05 0.08 -0.02 -0.03 0.06 -0.01 0.00 -0.05 0.00 17 1 -0.02 0.15 0.01 0.06 0.19 0.02 -0.19 -0.34 -0.06 18 1 -0.18 0.28 -0.06 -0.17 0.34 -0.06 -0.13 0.39 -0.04 19 8 0.20 -0.12 0.07 0.17 -0.11 0.06 -0.01 0.01 0.00 20 6 -0.20 0.17 -0.07 -0.17 0.14 -0.06 0.02 0.01 0.01 21 1 -0.20 0.17 -0.07 -0.18 0.14 -0.06 -0.05 0.03 -0.02 22 1 -0.15 0.10 -0.05 -0.13 0.08 -0.04 0.02 -0.04 0.00 23 1 -0.16 0.11 -0.06 -0.14 0.09 -0.05 0.01 -0.04 0.01 24 1 0.11 0.13 0.04 0.10 0.17 0.04 -0.12 -0.25 -0.04 25 1 0.06 0.06 -0.01 -0.03 0.17 -0.01 -0.07 0.27 -0.01 26 1 0.02 -0.15 0.01 0.06 0.19 -0.02 0.19 0.34 -0.06 27 1 0.18 -0.28 -0.06 -0.17 0.34 0.06 0.13 -0.39 -0.04 28 1 0.20 -0.17 -0.07 -0.18 0.14 0.06 0.05 -0.03 -0.02 29 1 0.15 -0.10 -0.05 -0.13 0.08 0.04 -0.02 0.04 0.00 30 1 0.16 -0.11 -0.06 -0.14 0.09 0.05 -0.01 0.04 0.01 43 44 45 B A B Frequencies -- 1142.8289 1180.3562 1180.3579 Red. masses -- 1.3225 1.2830 1.2822 Frc consts -- 1.0177 1.0531 1.0525 IR Inten -- 16.3311 2.0574 0.3262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.03 0.00 -0.09 -0.03 0.00 -0.09 2 8 0.01 -0.01 0.00 0.02 0.00 0.04 0.02 0.00 0.04 3 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.12 0.27 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.02 -0.22 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.16 0.33 0.09 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.14 -0.41 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 -0.01 0.00 -0.02 0.00 0.04 0.02 0.00 -0.04 20 6 -0.02 -0.01 -0.01 0.03 0.00 -0.09 -0.03 0.00 0.09 21 1 0.05 -0.04 0.02 -0.06 0.00 0.20 0.06 0.00 -0.20 22 1 -0.02 0.05 0.00 0.33 -0.23 0.25 -0.33 0.23 -0.25 23 1 -0.02 0.05 -0.02 -0.40 0.24 -0.02 0.40 -0.24 0.02 24 1 0.12 0.27 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 25 1 0.02 -0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.16 0.33 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 27 1 0.14 -0.41 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.05 -0.04 -0.02 0.06 0.00 0.20 0.06 0.00 0.20 29 1 -0.02 0.05 0.00 -0.33 0.23 0.25 -0.33 0.23 0.25 30 1 -0.02 0.05 0.02 0.40 -0.24 -0.02 0.40 -0.24 -0.02 46 47 48 B A B Frequencies -- 1203.1813 1209.9246 1216.3133 Red. masses -- 1.1653 1.1724 1.4163 Frc consts -- 0.9939 1.0113 1.2346 IR Inten -- 61.0689 0.1846 28.7556 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.01 0.04 0.00 -0.07 -0.06 0.02 2 8 0.00 -0.02 0.00 0.00 -0.03 0.00 0.05 0.01 -0.02 3 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.03 0.04 -0.01 4 6 0.01 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 0.02 0.00 5 6 0.03 0.02 -0.01 0.03 0.02 -0.01 0.00 -0.02 0.00 6 6 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.02 0.00 -0.01 7 6 -0.01 0.03 0.01 -0.01 0.03 0.01 -0.02 0.01 0.01 8 6 -0.01 -0.04 0.00 -0.01 -0.03 0.00 -0.02 -0.02 0.01 9 1 -0.18 -0.31 0.05 -0.16 -0.27 0.05 -0.15 -0.21 0.05 10 1 -0.15 0.36 0.06 -0.15 0.37 0.07 -0.06 0.10 0.03 11 6 -0.01 0.00 -0.01 0.01 0.01 0.00 0.02 0.00 0.01 12 6 -0.01 0.03 -0.01 0.01 -0.03 0.01 -0.02 0.01 -0.01 13 6 -0.01 -0.04 0.00 0.01 0.03 0.00 -0.02 -0.02 -0.01 14 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.03 0.04 0.01 15 6 0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.01 0.02 0.00 16 6 0.03 0.02 0.01 -0.03 -0.02 -0.01 0.00 -0.02 0.00 17 1 0.17 0.23 0.05 -0.16 -0.23 -0.07 0.00 -0.02 0.00 18 1 0.13 -0.27 0.05 -0.13 0.27 -0.04 0.01 -0.02 0.01 19 8 0.00 -0.02 0.00 0.00 0.03 0.00 0.05 0.01 0.02 20 6 0.01 0.03 0.00 -0.01 -0.04 0.00 -0.07 -0.06 -0.02 21 1 -0.09 0.07 -0.03 0.13 -0.09 0.05 0.39 -0.25 0.14 22 1 0.02 -0.09 -0.01 -0.03 0.11 0.01 -0.08 0.28 0.03 23 1 0.00 -0.08 0.02 0.00 0.10 -0.03 -0.04 0.27 -0.09 24 1 -0.18 -0.31 -0.05 0.16 0.27 0.05 -0.15 -0.21 -0.05 25 1 -0.15 0.36 -0.06 0.15 -0.37 0.07 -0.06 0.10 -0.03 26 1 0.17 0.23 -0.05 0.16 0.23 -0.07 0.00 -0.02 0.00 27 1 0.13 -0.27 -0.05 0.13 -0.27 -0.04 0.01 -0.02 -0.01 28 1 -0.09 0.07 0.03 -0.13 0.09 0.05 0.39 -0.25 -0.14 29 1 0.02 -0.09 0.01 0.03 -0.11 0.01 -0.08 0.28 -0.03 30 1 0.00 -0.08 -0.02 0.00 -0.10 -0.03 -0.04 0.27 0.09 49 50 51 A B A Frequencies -- 1217.0715 1283.6925 1298.6244 Red. masses -- 1.3953 5.0575 5.8361 Frc consts -- 1.2177 4.9103 5.7989 IR Inten -- 1.0483 189.5999 1.0770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.02 0.06 -0.04 -0.02 0.08 -0.06 -0.03 2 8 0.05 0.01 -0.02 -0.04 0.10 0.02 -0.05 0.15 0.02 3 6 0.03 0.04 -0.01 0.12 -0.16 -0.05 0.15 -0.22 -0.06 4 6 0.00 0.02 0.00 -0.06 0.05 0.02 -0.05 0.04 0.02 5 6 0.01 -0.01 0.00 -0.11 -0.04 0.04 -0.11 -0.05 0.04 6 6 0.01 -0.01 0.00 0.22 -0.03 -0.09 0.15 0.01 -0.04 7 6 -0.02 0.01 0.01 -0.05 0.11 0.03 -0.02 0.16 0.01 8 6 -0.03 -0.02 0.01 -0.11 -0.10 0.03 -0.11 -0.14 0.03 9 1 -0.16 -0.22 0.05 0.11 0.25 -0.04 0.07 0.14 -0.03 10 1 -0.07 0.12 0.03 -0.18 0.41 0.07 0.01 0.10 0.02 11 6 -0.01 0.01 0.00 0.22 -0.03 0.09 -0.15 -0.01 -0.04 12 6 0.02 -0.01 0.01 -0.05 0.11 -0.03 0.02 -0.16 0.01 13 6 0.03 0.02 0.01 -0.11 -0.10 -0.03 0.11 0.14 0.03 14 6 -0.03 -0.04 -0.01 0.12 -0.16 0.05 -0.15 0.22 -0.06 15 6 0.00 -0.02 0.00 -0.06 0.05 -0.02 0.05 -0.04 0.02 16 6 -0.01 0.01 0.00 -0.11 -0.04 -0.04 0.11 0.05 0.04 17 1 -0.04 -0.03 -0.01 -0.07 0.04 -0.03 -0.17 -0.42 -0.06 18 1 -0.03 0.05 -0.01 -0.03 -0.04 -0.01 0.07 -0.06 0.02 19 8 -0.05 -0.01 -0.02 -0.04 0.10 -0.02 0.05 -0.15 0.02 20 6 0.07 0.06 0.02 0.06 -0.04 0.02 -0.08 0.06 -0.03 21 1 -0.38 0.24 -0.14 -0.13 0.05 -0.05 0.11 -0.03 0.04 22 1 0.08 -0.27 -0.02 0.01 0.05 -0.02 0.00 -0.10 0.02 23 1 0.04 -0.26 0.08 0.00 0.05 0.02 0.01 -0.10 -0.01 24 1 0.16 0.22 0.05 0.11 0.25 0.04 -0.07 -0.14 -0.03 25 1 0.07 -0.12 0.03 -0.18 0.41 -0.07 -0.01 -0.10 0.02 26 1 0.04 0.03 -0.01 -0.07 0.04 0.03 0.17 0.42 -0.06 27 1 0.03 -0.05 -0.01 -0.03 -0.04 0.01 -0.07 0.06 0.02 28 1 0.38 -0.24 -0.14 -0.13 0.05 0.05 -0.11 0.03 0.04 29 1 -0.08 0.27 -0.02 0.01 0.05 0.02 0.00 0.10 0.02 30 1 -0.04 0.26 0.08 0.00 0.05 -0.02 -0.01 0.10 -0.01 52 53 54 A B A Frequencies -- 1318.2678 1319.8283 1336.1890 Red. masses -- 2.8026 2.7898 1.5663 Frc consts -- 2.8696 2.8632 1.6477 IR Inten -- 0.7261 453.7573 0.0654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 -0.03 0.07 0.01 0.00 -0.04 0.00 2 8 0.00 -0.05 0.00 0.01 -0.13 -0.01 0.02 0.05 0.00 3 6 0.04 0.05 -0.01 0.03 0.15 0.00 -0.09 -0.05 0.03 4 6 -0.08 0.02 0.03 -0.04 0.07 0.02 0.00 0.00 0.00 5 6 0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 0.05 -0.01 6 6 0.09 0.20 -0.02 0.12 -0.03 -0.05 0.03 0.03 -0.01 7 6 -0.05 0.08 0.02 -0.07 -0.02 0.02 0.03 -0.02 -0.01 8 6 0.03 -0.07 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 9 1 -0.05 -0.19 0.01 0.02 0.09 -0.01 0.20 0.27 -0.06 10 1 0.11 -0.28 -0.04 -0.12 0.08 0.05 -0.12 0.34 0.05 11 6 -0.09 -0.20 -0.02 0.12 -0.03 0.05 -0.03 -0.03 -0.01 12 6 0.05 -0.08 0.02 -0.07 -0.02 -0.02 -0.03 0.02 -0.01 13 6 -0.03 0.07 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 14 6 -0.04 -0.05 -0.01 0.03 0.15 0.00 0.09 0.05 0.03 15 6 0.08 -0.02 0.03 -0.04 0.07 -0.02 0.00 0.00 0.00 16 6 -0.02 -0.01 -0.01 0.00 -0.03 0.00 -0.02 -0.05 -0.01 17 1 0.21 0.33 0.07 -0.27 -0.45 -0.08 0.19 0.27 0.06 18 1 -0.07 0.33 -0.03 0.09 -0.20 0.03 -0.12 0.28 -0.04 19 8 0.00 0.05 0.00 0.01 -0.13 0.01 -0.02 -0.05 0.00 20 6 0.01 -0.04 0.00 -0.03 0.07 -0.01 0.00 0.04 0.00 21 1 0.04 -0.04 0.01 -0.05 0.07 -0.02 -0.01 0.04 0.00 22 1 -0.01 0.08 0.01 0.03 -0.16 0.00 0.02 -0.10 -0.01 23 1 0.00 0.08 -0.02 0.02 -0.16 0.02 0.01 -0.10 0.02 24 1 0.05 0.19 0.01 0.02 0.09 0.01 -0.20 -0.27 -0.06 25 1 -0.11 0.28 -0.04 -0.12 0.08 -0.05 0.12 -0.34 0.05 26 1 -0.21 -0.33 0.07 -0.27 -0.45 0.08 -0.19 -0.27 0.06 27 1 0.07 -0.33 -0.03 0.09 -0.20 -0.03 0.12 -0.28 -0.04 28 1 -0.04 0.04 0.01 -0.05 0.07 0.02 0.01 -0.04 0.00 29 1 0.01 -0.08 0.01 0.03 -0.16 0.00 -0.02 0.10 -0.01 30 1 0.00 -0.08 -0.02 0.02 -0.16 -0.02 -0.01 0.10 0.02 55 56 57 B A B Frequencies -- 1341.7443 1356.5101 1452.0606 Red. masses -- 1.6994 3.8900 3.0661 Frc consts -- 1.8025 4.2174 3.8090 IR Inten -- 77.0830 1.7279 6.1846 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.02 -0.05 -0.01 -0.01 -0.01 0.00 2 8 -0.02 -0.04 0.01 -0.01 0.10 0.01 0.03 -0.02 -0.01 3 6 0.12 0.03 -0.04 -0.07 -0.11 0.02 -0.05 0.02 0.02 4 6 -0.02 0.01 0.01 0.02 -0.14 -0.01 -0.01 0.17 0.01 5 6 -0.03 -0.06 0.01 0.03 0.09 -0.01 0.03 -0.12 -0.02 6 6 0.00 0.00 0.00 -0.15 0.17 0.04 -0.07 -0.01 0.04 7 6 -0.04 0.05 0.02 0.05 0.03 -0.02 0.02 0.13 -0.01 8 6 -0.01 0.01 0.00 0.08 0.00 -0.03 -0.02 -0.14 0.00 9 1 -0.19 -0.26 0.06 -0.15 -0.38 0.05 0.23 0.23 -0.08 10 1 0.13 -0.38 -0.06 0.17 -0.22 -0.06 0.19 -0.23 -0.06 11 6 0.00 0.00 0.00 0.15 -0.17 0.04 -0.07 -0.01 -0.04 12 6 -0.04 0.05 -0.02 -0.05 -0.03 -0.02 0.02 0.13 0.01 13 6 -0.01 0.01 0.00 -0.08 0.00 -0.03 -0.02 -0.14 0.00 14 6 0.12 0.03 0.04 0.07 0.11 0.02 -0.05 0.02 -0.02 15 6 -0.02 0.01 -0.01 -0.02 0.14 -0.01 -0.01 0.17 -0.01 16 6 -0.03 -0.06 -0.01 -0.03 -0.09 -0.01 0.03 -0.12 0.02 17 1 0.18 0.27 0.07 -0.09 -0.21 -0.05 0.16 0.05 0.05 18 1 -0.11 0.23 -0.04 0.11 -0.13 0.04 0.22 -0.29 0.08 19 8 -0.02 -0.04 -0.01 0.01 -0.10 0.01 0.03 -0.02 0.01 20 6 0.00 0.03 0.00 -0.02 0.05 -0.01 -0.01 -0.01 0.00 21 1 -0.02 0.04 -0.01 -0.05 0.05 -0.02 -0.10 0.02 -0.03 22 1 0.02 -0.10 -0.01 0.03 -0.12 0.01 0.00 0.09 0.03 23 1 0.01 -0.10 0.03 0.02 -0.12 0.01 0.02 0.08 -0.02 24 1 -0.19 -0.26 -0.06 0.15 0.38 0.05 0.23 0.23 0.08 25 1 0.13 -0.38 0.06 -0.17 0.22 -0.06 0.19 -0.23 0.06 26 1 0.18 0.27 -0.07 0.09 0.21 -0.05 0.16 0.05 -0.05 27 1 -0.11 0.23 0.04 -0.11 0.13 0.04 0.22 -0.29 -0.08 28 1 -0.02 0.04 0.01 0.05 -0.05 -0.02 -0.10 0.02 0.03 29 1 0.02 -0.10 0.01 -0.03 0.12 0.01 0.00 0.09 -0.03 30 1 0.01 -0.10 -0.03 -0.02 0.12 0.01 0.02 0.08 0.02 58 59 60 A B A Frequencies -- 1478.2621 1480.2627 1482.2412 Red. masses -- 2.5131 1.1860 1.3360 Frc consts -- 3.2357 1.5312 1.7294 IR Inten -- 0.0300 27.8954 0.0771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 0.06 -0.04 -0.02 -0.06 0.04 0.02 2 8 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.02 0.00 3 6 0.09 -0.03 -0.03 0.01 0.01 0.00 -0.04 -0.01 0.01 4 6 -0.02 -0.11 0.00 -0.01 0.01 0.00 0.02 0.02 -0.01 5 6 -0.02 0.11 0.01 0.01 0.01 0.00 0.00 -0.03 0.00 6 6 0.10 0.02 -0.02 0.00 -0.01 0.00 -0.03 0.01 0.01 7 6 -0.02 -0.10 0.00 -0.02 -0.01 0.01 0.02 0.04 -0.01 8 6 -0.02 0.09 0.01 0.02 0.03 -0.01 -0.01 -0.05 0.00 9 1 -0.14 -0.10 0.05 -0.07 -0.11 0.02 0.11 0.12 -0.04 10 1 -0.16 0.22 0.07 0.00 -0.05 0.00 0.05 -0.02 -0.02 11 6 -0.10 -0.02 -0.02 0.00 -0.01 0.00 0.03 -0.01 0.01 12 6 0.02 0.10 0.00 -0.02 -0.01 -0.01 -0.02 -0.04 -0.01 13 6 0.02 -0.09 0.01 0.02 0.03 0.01 0.01 0.05 0.00 14 6 -0.09 0.03 -0.03 0.01 0.01 0.00 0.04 0.01 0.01 15 6 0.02 0.11 0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.01 16 6 0.02 -0.11 0.01 0.01 0.01 0.00 0.00 0.03 0.00 17 1 0.17 0.09 0.06 -0.03 -0.06 -0.01 -0.07 -0.07 -0.03 18 1 0.16 -0.16 0.06 0.01 -0.04 0.00 -0.04 0.02 -0.01 19 8 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 -0.02 0.00 20 6 0.02 -0.04 0.01 0.06 -0.04 0.02 0.06 -0.04 0.02 21 1 -0.27 0.08 -0.09 -0.34 0.12 -0.12 -0.31 0.11 -0.11 22 1 -0.08 0.24 -0.06 -0.19 0.26 -0.23 -0.20 0.24 -0.25 23 1 -0.10 0.23 -0.01 -0.29 0.27 0.05 -0.31 0.24 0.06 24 1 0.14 0.10 0.05 -0.07 -0.11 -0.02 -0.11 -0.12 -0.04 25 1 0.16 -0.22 0.07 0.00 -0.05 0.00 -0.05 0.02 -0.02 26 1 -0.17 -0.09 0.06 -0.03 -0.06 0.01 0.07 0.07 -0.03 27 1 -0.16 0.16 0.06 0.01 -0.04 0.00 0.04 -0.02 -0.01 28 1 0.27 -0.08 -0.09 -0.34 0.12 0.12 0.31 -0.11 -0.11 29 1 0.08 -0.24 -0.06 -0.19 0.26 0.23 0.20 -0.24 -0.25 30 1 0.10 -0.23 -0.01 -0.29 0.27 -0.05 0.31 -0.24 0.06 61 62 63 B A B Frequencies -- 1507.3727 1507.3903 1514.1477 Red. masses -- 1.0437 1.0440 1.0557 Frc consts -- 1.3972 1.3976 1.4260 IR Inten -- 4.5316 16.5194 68.6049 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.01 0.00 0.04 -0.02 -0.03 0.00 2 8 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.03 -0.04 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 20 6 0.01 0.00 -0.04 -0.01 0.00 0.04 -0.02 -0.03 0.00 21 1 -0.21 0.03 0.46 0.20 -0.02 -0.46 -0.25 0.09 -0.17 22 1 0.03 0.37 0.09 -0.03 -0.37 -0.09 0.21 0.15 0.32 23 1 0.03 -0.31 0.03 -0.03 0.32 -0.03 0.38 0.25 -0.15 24 1 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.03 -0.04 -0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 28 1 -0.21 0.03 -0.46 -0.20 0.02 -0.46 -0.25 0.09 0.17 29 1 0.03 0.37 -0.09 0.03 0.37 -0.09 0.21 0.15 -0.32 30 1 0.03 -0.31 -0.03 0.03 -0.32 -0.03 0.38 0.25 0.15 64 65 66 A B A Frequencies -- 1514.9935 1553.2958 1583.9664 Red. masses -- 1.0693 2.4860 3.1537 Frc consts -- 1.4460 3.5340 4.6619 IR Inten -- 0.9172 399.1099 0.2468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 2 8 -0.01 -0.01 0.00 0.01 -0.04 0.00 0.00 0.04 0.00 3 6 0.01 0.01 0.00 -0.01 0.14 0.01 0.01 -0.15 -0.01 4 6 0.00 -0.01 0.00 0.07 -0.05 -0.03 -0.07 0.10 0.03 5 6 0.00 0.01 0.00 -0.08 -0.08 0.03 0.08 0.05 -0.03 6 6 0.01 0.00 0.00 0.01 0.08 0.00 -0.03 -0.17 0.00 7 6 -0.01 -0.01 0.00 0.05 -0.07 -0.02 -0.05 0.06 0.02 8 6 0.00 0.02 0.00 -0.06 -0.05 0.02 0.06 0.08 -0.02 9 1 -0.04 -0.05 0.01 0.15 0.29 -0.04 -0.16 -0.28 0.05 10 1 -0.02 0.01 0.01 -0.09 0.27 0.03 0.07 -0.27 -0.05 11 6 -0.01 0.00 0.00 0.01 0.08 0.00 0.03 0.17 0.00 12 6 0.01 0.01 0.00 0.05 -0.07 0.02 0.05 -0.06 0.02 13 6 0.00 -0.02 0.00 -0.06 -0.05 -0.02 -0.06 -0.08 -0.02 14 6 -0.01 -0.01 0.00 -0.01 0.14 -0.01 -0.01 0.15 -0.01 15 6 0.00 0.01 0.00 0.07 -0.05 0.03 0.07 -0.10 0.03 16 6 0.00 -0.01 0.00 -0.08 -0.08 -0.03 -0.08 -0.05 -0.03 17 1 0.02 0.01 0.01 0.16 0.29 0.05 0.12 0.29 0.05 18 1 0.02 -0.02 0.01 -0.06 0.27 -0.03 -0.09 0.29 -0.04 19 8 0.01 0.01 0.00 0.01 -0.04 0.00 0.00 -0.04 0.00 20 6 0.02 0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 21 1 0.25 -0.09 0.16 -0.10 0.03 -0.03 -0.09 0.02 -0.03 22 1 -0.21 -0.15 -0.33 -0.07 0.08 -0.08 -0.04 0.07 -0.05 23 1 -0.38 -0.23 0.15 -0.11 0.08 0.02 -0.07 0.07 0.01 24 1 0.04 0.05 0.01 0.15 0.29 0.04 0.16 0.28 0.05 25 1 0.02 -0.01 0.01 -0.09 0.27 -0.03 -0.07 0.27 -0.05 26 1 -0.02 -0.01 0.01 0.16 0.29 -0.05 -0.12 -0.29 0.05 27 1 -0.02 0.02 0.01 -0.06 0.27 0.03 0.09 -0.29 -0.04 28 1 -0.25 0.09 0.16 -0.10 0.03 0.03 0.09 -0.02 -0.03 29 1 0.21 0.15 -0.33 -0.07 0.08 0.08 0.04 -0.07 -0.05 30 1 0.38 0.23 0.15 -0.11 0.08 -0.02 0.07 -0.07 0.01 67 68 69 B A B Frequencies -- 1638.0953 1656.0037 1691.5243 Red. masses -- 6.6291 7.2564 6.2413 Frc consts -- 10.4805 11.7244 10.5216 IR Inten -- 20.0789 0.5246 140.8385 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 2 8 -0.03 -0.02 0.01 -0.03 -0.02 0.01 0.00 0.02 0.00 3 6 0.28 0.00 -0.10 0.27 0.02 -0.09 0.01 -0.15 -0.01 4 6 -0.14 0.03 0.05 -0.13 0.03 0.05 -0.04 0.23 0.02 5 6 0.14 0.10 -0.05 0.16 0.09 -0.05 -0.06 -0.21 0.02 6 6 -0.19 0.02 0.07 -0.26 0.01 0.07 -0.01 0.13 0.01 7 6 0.13 -0.11 -0.05 0.14 -0.05 -0.05 0.05 -0.22 -0.02 8 6 -0.17 -0.06 0.06 -0.18 -0.10 0.06 0.06 0.19 -0.01 9 1 0.01 0.27 0.00 0.06 0.30 -0.02 -0.17 -0.15 0.06 10 1 -0.01 0.27 0.03 0.05 0.20 -0.02 -0.13 0.22 0.05 11 6 -0.19 0.02 -0.07 0.26 -0.01 0.07 -0.01 0.13 -0.01 12 6 0.13 -0.11 0.05 -0.14 0.05 -0.05 0.05 -0.22 0.02 13 6 -0.17 -0.06 -0.06 0.18 0.10 0.06 0.06 0.19 0.01 14 6 0.28 0.00 0.10 -0.27 -0.02 -0.09 0.01 -0.15 0.01 15 6 -0.14 0.03 -0.05 0.13 -0.03 0.05 -0.04 0.23 -0.02 16 6 0.14 0.10 0.05 -0.16 -0.09 -0.05 -0.06 -0.21 -0.02 17 1 -0.07 -0.24 -0.04 0.04 0.22 0.00 0.19 0.16 0.06 18 1 -0.09 -0.13 -0.02 0.08 0.12 0.02 0.16 -0.19 0.06 19 8 -0.03 -0.02 -0.01 0.03 0.02 0.01 0.00 0.02 0.00 20 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 21 1 -0.06 0.04 -0.02 0.06 -0.04 0.02 0.04 0.00 0.01 22 1 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 -0.04 0.03 23 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.04 -0.04 -0.01 24 1 0.01 0.27 0.00 -0.06 -0.30 -0.02 -0.17 -0.15 -0.06 25 1 -0.01 0.27 -0.03 -0.05 -0.20 -0.02 -0.13 0.22 -0.05 26 1 -0.07 -0.24 0.04 -0.04 -0.22 0.00 0.19 0.16 -0.06 27 1 -0.09 -0.13 0.02 -0.08 -0.12 0.02 0.16 -0.19 -0.06 28 1 -0.06 0.04 0.02 -0.06 0.04 0.02 0.04 0.00 -0.01 29 1 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.04 -0.03 30 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.04 -0.04 0.01 70 71 72 A B A Frequencies -- 1691.5600 3036.8468 3037.0193 Red. masses -- 6.3250 1.0343 1.0344 Frc consts -- 10.6631 5.6201 5.6210 IR Inten -- 0.3571 93.5558 3.3507 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.03 0.01 0.01 -0.03 0.01 0.01 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.14 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 -0.22 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 0.21 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 -0.20 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.07 0.22 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.04 -0.17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.15 0.12 -0.05 -0.01 0.01 0.00 -0.01 0.01 0.00 10 1 0.13 -0.25 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 0.20 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.07 -0.22 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.04 0.17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.14 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.05 0.22 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 -0.21 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.19 0.16 0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 -0.20 0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.01 0.00 -0.03 0.01 -0.01 0.03 -0.01 0.01 21 1 0.03 0.00 0.01 -0.08 -0.21 -0.02 0.08 0.21 0.02 22 1 0.02 -0.04 0.03 0.39 0.07 -0.31 -0.39 -0.07 0.31 23 1 0.04 -0.04 -0.01 0.11 0.07 0.42 -0.11 -0.07 -0.42 24 1 -0.15 -0.12 -0.05 -0.01 0.01 0.00 0.01 -0.01 0.00 25 1 -0.13 0.25 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.19 -0.16 0.08 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.15 0.20 0.06 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.03 0.00 0.01 -0.08 -0.21 0.02 -0.08 -0.21 0.02 29 1 -0.02 0.04 0.03 0.39 0.07 0.31 0.39 0.07 0.31 30 1 -0.04 0.04 -0.01 0.11 0.07 -0.42 0.11 0.07 -0.42 73 74 75 B A B Frequencies -- 3103.4274 3103.4401 3163.7967 Red. masses -- 1.1060 1.1060 1.1010 Frc consts -- 6.2762 6.2761 6.4930 IR Inten -- 3.8582 44.4483 34.0012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.06 -0.02 0.00 -0.06 -0.03 -0.06 0.01 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 -0.02 0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 0.00 0.06 0.02 0.00 -0.06 -0.03 -0.06 -0.01 21 1 0.01 0.03 0.02 -0.01 -0.03 -0.02 0.23 0.62 0.06 22 1 0.37 0.07 -0.27 -0.37 -0.07 0.27 0.11 0.01 -0.09 23 1 -0.14 -0.10 -0.50 0.14 0.10 0.50 0.03 0.02 0.16 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.03 -0.02 0.01 0.03 -0.02 0.23 0.62 -0.06 29 1 0.37 0.07 0.27 0.37 0.07 0.27 0.11 0.01 0.09 30 1 -0.14 -0.10 0.50 -0.14 -0.10 0.50 0.03 0.02 -0.16 76 77 78 A B A Frequencies -- 3163.8287 3182.0152 3182.3432 Red. masses -- 1.1010 1.0893 1.0901 Frc consts -- 6.4930 6.4984 6.5043 IR Inten -- 0.3267 14.4553 0.7626 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.01 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 -0.02 -0.01 0.01 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.02 0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.04 -0.02 0.02 -0.04 -0.02 0.02 8 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 1 0.02 -0.01 -0.01 -0.08 0.06 0.03 -0.07 0.05 0.03 10 1 -0.01 0.00 0.00 0.48 0.23 -0.18 0.50 0.25 -0.18 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 0.04 0.02 0.02 13 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.02 0.01 0.02 -0.02 0.01 17 1 0.00 0.00 0.00 -0.27 0.20 -0.11 -0.27 0.20 -0.11 18 1 0.00 0.00 0.00 0.18 0.09 0.06 0.12 0.06 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.23 0.62 0.06 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.11 0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.03 0.02 0.16 0.00 0.00 0.00 0.00 0.00 0.01 24 1 -0.02 0.01 -0.01 -0.08 0.06 -0.03 0.07 -0.05 0.03 25 1 0.01 0.00 0.00 0.48 0.23 0.18 -0.50 -0.25 -0.18 26 1 0.00 0.00 0.00 -0.27 0.20 0.11 0.27 -0.20 -0.11 27 1 0.00 0.00 0.00 0.18 0.09 -0.06 -0.12 -0.06 0.04 28 1 -0.23 -0.62 0.06 0.00 -0.01 0.00 0.00 -0.01 0.00 29 1 -0.11 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.03 -0.02 0.16 0.00 0.00 0.00 0.00 0.00 0.01 79 80 81 A B B Frequencies -- 3186.0362 3186.9101 3201.2850 Red. masses -- 1.0883 1.0886 1.0953 Frc consts -- 6.5090 6.5141 6.6138 IR Inten -- 0.0204 3.2101 3.0969 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 0.03 0.01 -0.01 0.02 0.01 -0.01 -0.05 -0.02 0.02 5 6 -0.03 0.02 0.01 -0.03 0.02 0.01 -0.02 0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.04 -0.02 -0.05 0.03 0.02 0.00 0.00 0.00 10 1 -0.31 -0.15 0.11 0.34 0.17 -0.12 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 13 6 0.01 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 6 -0.03 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.02 -0.02 16 6 0.03 -0.02 0.01 -0.03 0.02 -0.01 -0.02 0.02 -0.01 17 1 -0.37 0.27 -0.15 0.38 -0.27 0.15 0.28 -0.21 0.11 18 1 0.30 0.15 0.10 -0.26 -0.13 -0.09 0.51 0.26 0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.06 0.04 -0.02 -0.05 0.03 -0.02 0.00 0.00 0.00 25 1 0.31 0.15 0.11 0.34 0.17 0.12 0.01 0.00 0.00 26 1 0.37 -0.27 -0.15 0.38 -0.27 -0.15 0.28 -0.21 -0.11 27 1 -0.30 -0.15 0.10 -0.26 -0.13 0.09 0.51 0.26 -0.18 28 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A B A Frequencies -- 3201.7187 3225.9019 3226.0738 Red. masses -- 1.0955 1.0919 1.0919 Frc consts -- 6.6166 6.6947 6.6957 IR Inten -- 0.2993 10.2639 0.2015 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 0.04 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.02 -0.01 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 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 8 6 0.00 0.00 0.00 -0.05 0.03 0.02 -0.05 0.03 0.02 9 1 -0.02 0.01 0.01 0.54 -0.39 -0.21 0.54 -0.39 -0.21 10 1 0.06 0.03 -0.02 0.10 0.05 -0.04 0.10 0.05 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 13 6 0.00 0.00 0.00 -0.05 0.03 -0.02 0.05 -0.03 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.28 -0.21 0.11 -0.01 0.01 0.00 0.02 -0.01 0.01 18 1 0.51 0.26 0.17 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 22 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 24 1 0.02 -0.01 0.01 0.54 -0.39 0.21 -0.54 0.39 -0.21 25 1 -0.06 -0.03 -0.02 0.10 0.05 0.04 -0.10 -0.05 -0.04 26 1 -0.28 0.21 0.11 -0.01 0.01 0.00 -0.02 0.01 0.01 27 1 -0.51 -0.26 0.17 0.01 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 29 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 30 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 214.09938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 740.077159431.895849987.00254 X 0.01832 0.99983 0.00000 Y 0.99983 -0.01832 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11703 0.00918 0.00867 Rotational constants (GHZ): 2.43859 0.19134 0.18071 Zero-point vibrational energy 651647.9 (Joules/Mol) 155.74758 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 48.68 85.55 91.83 127.30 144.68 (Kelvin) 235.30 299.69 340.50 385.96 399.49 416.59 445.34 596.19 615.56 620.85 626.28 663.10 732.88 779.30 810.06 817.10 929.60 946.27 974.94 1068.78 1097.18 1172.07 1200.46 1204.54 1220.08 1224.87 1255.25 1384.61 1398.11 1420.18 1420.24 1469.59 1490.86 1531.52 1597.64 1600.33 1641.59 1644.27 1698.27 1698.27 1731.11 1740.81 1750.00 1751.09 1846.94 1868.43 1896.69 1898.94 1922.48 1930.47 1951.71 2089.19 2126.89 2129.77 2132.61 2168.77 2168.80 2178.52 2179.74 2234.84 2278.97 2356.85 2382.62 2433.72 2433.77 4369.34 4369.59 4465.13 4465.15 4551.99 4552.04 4578.20 4578.68 4583.99 4585.25 4605.93 4606.55 4641.35 4641.59 Zero-point correction= 0.248200 (Hartree/Particle) Thermal correction to Energy= 0.262155 Thermal correction to Enthalpy= 0.263099 Thermal correction to Gibbs Free Energy= 0.207191 Sum of electronic and zero-point Energies= -692.015095 Sum of electronic and thermal Energies= -692.001140 Sum of electronic and thermal Enthalpies= -692.000196 Sum of electronic and thermal Free Energies= -692.056103 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.504 54.096 117.667 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.987 Rotational 0.889 2.981 31.233 Vibrational 162.727 48.134 44.446 Vibration 1 0.594 1.983 5.591 Vibration 2 0.597 1.974 4.475 Vibration 3 0.597 1.972 4.335 Vibration 4 0.601 1.957 3.693 Vibration 5 0.604 1.949 3.443 Vibration 6 0.623 1.887 2.508 Vibration 7 0.642 1.828 2.059 Vibration 8 0.656 1.785 1.828 Vibration 9 0.673 1.731 1.607 Vibration 10 0.679 1.715 1.548 Vibration 11 0.686 1.693 1.477 Vibration 12 0.699 1.656 1.365 Vibration 13 0.778 1.439 0.911 Vibration 14 0.789 1.410 0.866 Vibration 15 0.793 1.402 0.854 Vibration 16 0.796 1.393 0.842 Vibration 17 0.819 1.337 0.764 Vibration 18 0.865 1.229 0.635 Vibration 19 0.897 1.158 0.562 Vibration 20 0.919 1.111 0.518 Vibration 21 0.924 1.101 0.508 Q Log10(Q) Ln(Q) Total Bot 0.499739D-95 -95.301257 -219.439253 Total V=0 0.728412D+19 18.862377 43.432229 Vib (Bot) 0.271577-109 -109.566107 -252.285285 Vib (Bot) 1 0.611851D+01 0.786646 1.811319 Vib (Bot) 2 0.347300D+01 0.540704 1.245018 Vib (Bot) 3 0.323382D+01 0.509716 1.173664 Vib (Bot) 4 0.232443D+01 0.366316 0.843473 Vib (Bot) 5 0.204067D+01 0.309773 0.713278 Vib (Bot) 6 0.123481D+01 0.091601 0.210919 Vib (Bot) 7 0.954171D+00 -0.020374 -0.046912 Vib (Bot) 8 0.829788D+00 -0.081033 -0.186585 Vib (Bot) 9 0.721069D+00 -0.142023 -0.327020 Vib (Bot) 10 0.693286D+00 -0.159088 -0.366313 Vib (Bot) 11 0.660632D+00 -0.180041 -0.414559 Vib (Bot) 12 0.611078D+00 -0.213904 -0.492531 Vib (Bot) 13 0.425566D+00 -0.371033 -0.854336 Vib (Bot) 14 0.407945D+00 -0.389398 -0.896622 Vib (Bot) 15 0.403307D+00 -0.394364 -0.908057 Vib (Bot) 16 0.398630D+00 -0.399430 -0.919721 Vib (Bot) 17 0.368784D+00 -0.433228 -0.997545 Vib (Bot) 18 0.319957D+00 -0.494908 -1.139567 Vib (Bot) 19 0.292055D+00 -0.534535 -1.230812 Vib (Bot) 20 0.275237D+00 -0.560293 -1.290122 Vib (Bot) 21 0.271562D+00 -0.566131 -1.303566 Vib (V=0) 0.395847D+05 4.597527 10.586197 Vib (V=0) 1 0.663891D+01 0.822097 1.892947 Vib (V=0) 2 0.400880D+01 0.603015 1.388493 Vib (V=0) 3 0.377225D+01 0.576600 1.327671 Vib (V=0) 4 0.287760D+01 0.459030 1.056955 Vib (V=0) 5 0.260103D+01 0.415146 0.955908 Vib (V=0) 6 0.183220D+01 0.262973 0.605518 Vib (V=0) 7 0.157724D+01 0.197897 0.455676 Vib (V=0) 8 0.146879D+01 0.166959 0.384437 Vib (V=0) 9 0.137746D+01 0.139080 0.320243 Vib (V=0) 10 0.135478D+01 0.131868 0.303638 Vib (V=0) 11 0.132851D+01 0.123366 0.284060 Vib (V=0) 12 0.128957D+01 0.110444 0.254306 Vib (V=0) 13 0.115659D+01 0.063178 0.145473 Vib (V=0) 14 0.114531D+01 0.058921 0.135672 Vib (V=0) 15 0.114238D+01 0.057812 0.133117 Vib (V=0) 16 0.113946D+01 0.056698 0.130552 Vib (V=0) 17 0.112129D+01 0.049718 0.114480 Vib (V=0) 18 0.109361D+01 0.038862 0.089484 Vib (V=0) 19 0.107905D+01 0.033041 0.076079 Vib (V=0) 20 0.107075D+01 0.029688 0.068359 Vib (V=0) 21 0.106899D+01 0.028972 0.066711 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.123134D+09 8.090378 18.628785 Rotational 0.149442D+07 6.174472 14.217247 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007718 -0.000004692 -0.000029669 2 8 -0.000038097 -0.000004868 0.000014437 3 6 0.000041511 0.000018725 -0.000000380 4 6 0.000009275 -0.000006549 0.000023842 5 6 -0.000022374 -0.000002570 0.000005776 6 6 -0.000002824 0.000004351 -0.000046309 7 6 0.000014741 -0.000002185 0.000035261 8 6 -0.000025917 -0.000007080 0.000002052 9 1 0.000000532 0.000000216 0.000000064 10 1 -0.000003334 0.000001299 -0.000001592 11 6 0.000005416 -0.000019830 0.000041820 12 6 -0.000016420 0.000012208 -0.000032354 13 6 0.000026563 0.000003223 -0.000003171 14 6 -0.000045023 0.000002249 0.000006464 15 6 -0.000008918 0.000004414 -0.000024461 16 6 0.000021515 0.000007698 -0.000004288 17 1 -0.000005669 -0.000004078 0.000001143 18 1 -0.000002807 -0.000002545 0.000000172 19 8 0.000036381 0.000015116 -0.000011465 20 6 -0.000003325 -0.000021544 0.000022060 21 1 0.000003479 0.000003739 -0.000005131 22 1 0.000003368 0.000003008 -0.000004040 23 1 0.000002800 0.000002899 -0.000004648 24 1 -0.000000576 0.000000046 0.000000012 25 1 0.000002914 0.000001210 0.000002320 26 1 0.000006511 -0.000000952 -0.000002602 27 1 0.000003417 -0.000001097 -0.000001228 28 1 -0.000003981 -0.000000739 0.000006001 29 1 -0.000003751 -0.000000720 0.000004703 30 1 -0.000003126 -0.000000953 0.000005212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046309 RMS 0.000015295 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032087 RMS 0.000007482 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 --- 0.00272 0.00341 0.00628 0.01437 0.01449 Eigenvalues --- 0.01635 0.01744 0.01781 0.01816 0.01957 Eigenvalues --- 0.02011 0.02162 0.02230 0.02257 0.02263 Eigenvalues --- 0.02497 0.02509 0.02765 0.02774 0.02825 Eigenvalues --- 0.02833 0.03168 0.03175 0.08716 0.08719 Eigenvalues --- 0.08799 0.08805 0.10813 0.10834 0.11459 Eigenvalues --- 0.11505 0.11749 0.11969 0.12525 0.12720 Eigenvalues --- 0.13392 0.13413 0.17299 0.17744 0.18460 Eigenvalues --- 0.18580 0.18599 0.18860 0.19074 0.19182 Eigenvalues --- 0.19367 0.19839 0.19933 0.21499 0.22393 Eigenvalues --- 0.23293 0.27911 0.28851 0.32540 0.33271 Eigenvalues --- 0.33298 0.33449 0.33496 0.34281 0.34631 Eigenvalues --- 0.35059 0.35107 0.35721 0.35904 0.36007 Eigenvalues --- 0.36064 0.36078 0.36347 0.36649 0.37333 Eigenvalues --- 0.38885 0.39714 0.41182 0.42050 0.42702 Eigenvalues --- 0.43066 0.46884 0.47014 0.48431 0.48511 Eigenvalues --- 0.51685 0.52110 0.57568 0.57756 Angle between quadratic step and forces= 67.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030823 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.71D-11 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66623 0.00002 0.00000 0.00008 0.00008 2.66631 R2 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R3 2.06680 0.00000 0.00000 -0.00001 -0.00001 2.06679 R4 2.06665 0.00000 0.00000 -0.00001 -0.00001 2.06664 R5 2.56777 0.00003 0.00000 0.00009 0.00009 2.56786 R6 2.63547 0.00001 0.00000 0.00005 0.00005 2.63551 R7 2.62718 -0.00001 0.00000 -0.00006 -0.00006 2.62713 R8 2.60782 -0.00001 0.00000 -0.00005 -0.00005 2.60777 R9 2.04572 0.00000 0.00000 -0.00001 -0.00001 2.04571 R10 2.64476 0.00001 0.00000 0.00005 0.00005 2.64480 R11 2.04787 0.00000 0.00000 -0.00001 -0.00001 2.04785 R12 2.62761 -0.00003 0.00000 -0.00009 -0.00009 2.62752 R13 2.79777 0.00001 0.00000 0.00004 0.00004 2.79781 R14 2.62885 0.00001 0.00000 0.00005 0.00005 2.62890 R15 2.04817 0.00000 0.00000 0.00000 0.00000 2.04816 R16 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.62761 -0.00003 0.00000 -0.00009 -0.00009 2.62752 R18 2.64476 0.00001 0.00000 0.00005 0.00005 2.64480 R19 2.62885 0.00001 0.00000 0.00005 0.00005 2.62890 R20 2.04817 0.00000 0.00000 0.00000 0.00000 2.04816 R21 2.62718 -0.00001 0.00000 -0.00006 -0.00006 2.62713 R22 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R23 2.63547 0.00001 0.00000 0.00005 0.00005 2.63551 R24 2.56777 0.00003 0.00000 0.00009 0.00009 2.56786 R25 2.60782 -0.00001 0.00000 -0.00005 -0.00005 2.60777 R26 2.04572 0.00000 0.00000 -0.00001 -0.00001 2.04571 R27 2.04787 0.00000 0.00000 -0.00001 -0.00001 2.04785 R28 2.66623 0.00002 0.00000 0.00008 0.00008 2.66631 R29 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R30 2.06680 0.00000 0.00000 -0.00001 -0.00001 2.06679 R31 2.06665 0.00000 0.00000 -0.00001 -0.00001 2.06664 A1 1.85258 0.00000 0.00000 -0.00004 -0.00004 1.85254 A2 1.94024 0.00000 0.00000 -0.00001 -0.00001 1.94023 A3 1.94012 0.00000 0.00000 -0.00004 -0.00004 1.94008 A4 1.90998 0.00000 0.00000 0.00001 0.00001 1.90999 A5 1.90959 0.00000 0.00000 0.00003 0.00003 1.90962 A6 1.91031 0.00000 0.00000 0.00005 0.00005 1.91036 A7 2.05097 -0.00002 0.00000 -0.00008 -0.00008 2.05088 A8 2.02394 0.00001 0.00000 -0.00002 -0.00002 2.02393 A9 2.17375 -0.00001 0.00000 0.00000 0.00000 2.17375 A10 2.08549 0.00000 0.00000 0.00002 0.00002 2.08551 A11 2.09769 0.00000 0.00000 -0.00002 -0.00002 2.09767 A12 2.06716 0.00000 0.00000 -0.00002 -0.00002 2.06714 A13 2.11826 0.00000 0.00000 0.00004 0.00004 2.11830 A14 2.11817 0.00000 0.00000 -0.00001 -0.00001 2.11815 A15 2.08050 0.00001 0.00000 0.00006 0.00006 2.08055 A16 2.08424 0.00000 0.00000 -0.00005 -0.00005 2.08420 A17 2.05261 0.00001 0.00000 0.00003 0.00003 2.05264 A18 2.11398 -0.00001 0.00000 -0.00005 -0.00005 2.11393 A19 2.11659 0.00000 0.00000 0.00002 0.00002 2.11662 A20 2.12608 0.00000 0.00000 -0.00001 -0.00001 2.12607 A21 2.08463 0.00000 0.00000 0.00005 0.00005 2.08467 A22 2.07218 0.00000 0.00000 -0.00003 -0.00003 2.07215 A23 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A24 2.11536 0.00000 0.00000 0.00004 0.00004 2.11540 A25 2.08144 0.00000 0.00000 -0.00004 -0.00004 2.08141 A26 2.11659 0.00000 0.00000 0.00002 0.00002 2.11662 A27 2.11398 -0.00001 0.00000 -0.00005 -0.00005 2.11393 A28 2.05261 0.00001 0.00000 0.00003 0.00003 2.05264 A29 2.12608 0.00000 0.00000 -0.00001 -0.00001 2.12607 A30 2.08463 0.00000 0.00000 0.00005 0.00005 2.08467 A31 2.07218 0.00000 0.00000 -0.00003 -0.00003 2.07215 A32 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A33 2.08144 0.00000 0.00000 -0.00004 -0.00004 2.08141 A34 2.11536 0.00000 0.00000 0.00004 0.00004 2.11540 A35 2.08549 0.00000 0.00000 0.00002 0.00002 2.08551 A36 2.17375 -0.00001 0.00000 0.00000 0.00000 2.17375 A37 2.02394 0.00001 0.00000 -0.00002 -0.00002 2.02393 A38 2.09769 0.00000 0.00000 -0.00002 -0.00002 2.09767 A39 2.06716 0.00000 0.00000 -0.00002 -0.00002 2.06714 A40 2.11826 0.00000 0.00000 0.00004 0.00004 2.11830 A41 2.11817 0.00000 0.00000 -0.00001 -0.00001 2.11815 A42 2.08424 0.00000 0.00000 -0.00005 -0.00005 2.08420 A43 2.08050 0.00001 0.00000 0.00006 0.00006 2.08055 A44 2.05097 -0.00002 0.00000 -0.00008 -0.00008 2.05088 A45 1.85258 0.00000 0.00000 -0.00004 -0.00004 1.85254 A46 1.94024 0.00000 0.00000 -0.00001 -0.00001 1.94023 A47 1.94012 0.00000 0.00000 -0.00004 -0.00004 1.94008 A48 1.90998 0.00000 0.00000 0.00001 0.00001 1.90999 A49 1.90959 0.00000 0.00000 0.00003 0.00003 1.90962 A50 1.91031 0.00000 0.00000 0.00005 0.00005 1.91036 D1 -3.13828 0.00000 0.00000 -0.00020 -0.00020 -3.13848 D2 -1.06279 0.00000 0.00000 -0.00023 -0.00023 -1.06302 D3 1.06996 0.00000 0.00000 -0.00020 -0.00020 1.06976 D4 3.13780 0.00001 0.00000 0.00050 0.00050 3.13830 D5 -0.00275 0.00000 0.00000 0.00032 0.00032 -0.00242 D6 -3.13925 0.00000 0.00000 -0.00009 -0.00009 -3.13933 D7 -0.01051 0.00000 0.00000 -0.00007 -0.00007 -0.01059 D8 0.00136 0.00000 0.00000 0.00008 0.00008 0.00144 D9 3.13009 0.00000 0.00000 0.00009 0.00009 3.13018 D10 -3.14146 0.00000 0.00000 0.00009 0.00009 -3.14136 D11 -0.01081 0.00000 0.00000 0.00014 0.00014 -0.01067 D12 0.00121 0.00000 0.00000 -0.00008 -0.00008 0.00113 D13 3.13186 0.00000 0.00000 -0.00003 -0.00003 3.13182 D14 -0.00275 0.00000 0.00000 -0.00002 -0.00002 -0.00277 D15 3.11319 0.00000 0.00000 0.00000 0.00000 3.11319 D16 -3.13110 0.00000 0.00000 -0.00003 -0.00003 -3.13114 D17 -0.01516 0.00000 0.00000 -0.00001 -0.00001 -0.01517 D18 0.00149 0.00000 0.00000 -0.00003 -0.00003 0.00146 D19 -3.14039 0.00000 0.00000 0.00003 0.00003 -3.14035 D20 -3.11440 0.00000 0.00000 -0.00005 -0.00005 -3.11445 D21 0.02691 0.00000 0.00000 0.00001 0.00001 0.02692 D22 0.00115 0.00000 0.00000 0.00002 0.00002 0.00117 D23 -3.11392 0.00000 0.00000 0.00001 0.00001 -3.11391 D24 -3.14016 0.00000 0.00000 -0.00004 -0.00004 -3.14020 D25 0.02795 0.00000 0.00000 -0.00005 -0.00005 0.02790 D26 0.67235 0.00000 0.00000 -0.00020 -0.00020 0.67215 D27 -2.46895 0.00000 0.00000 -0.00026 -0.00026 -2.46921 D28 -2.46954 0.00000 0.00000 -0.00014 -0.00014 -2.46967 D29 0.67235 0.00000 0.00000 -0.00020 -0.00020 0.67215 D30 -0.00250 0.00000 0.00000 0.00004 0.00004 -0.00246 D31 -3.13336 0.00000 0.00000 -0.00001 -0.00001 -3.13337 D32 3.11276 0.00000 0.00000 0.00005 0.00005 3.11280 D33 -0.01810 0.00000 0.00000 0.00000 0.00000 -0.01810 D34 -3.14016 0.00000 0.00000 -0.00004 -0.00004 -3.14020 D35 0.02795 0.00000 0.00000 -0.00005 -0.00005 0.02790 D36 0.00115 0.00000 0.00000 0.00002 0.00002 0.00117 D37 -3.11392 0.00000 0.00000 0.00001 0.00001 -3.11391 D38 -3.14039 0.00000 0.00000 0.00003 0.00003 -3.14035 D39 0.02691 0.00000 0.00000 0.00001 0.00001 0.02692 D40 0.00149 0.00000 0.00000 -0.00003 -0.00003 0.00146 D41 -3.11440 0.00000 0.00000 -0.00005 -0.00005 -3.11445 D42 -0.00250 0.00000 0.00000 0.00004 0.00004 -0.00246 D43 -3.13336 0.00000 0.00000 -0.00001 -0.00001 -3.13337 D44 3.11276 0.00000 0.00000 0.00005 0.00005 3.11280 D45 -0.01810 0.00000 0.00000 0.00000 0.00000 -0.01810 D46 0.00121 0.00000 0.00000 -0.00008 -0.00008 0.00113 D47 -3.14146 0.00000 0.00000 0.00009 0.00009 -3.14136 D48 3.13186 0.00000 0.00000 -0.00003 -0.00003 3.13182 D49 -0.01081 0.00000 0.00000 0.00014 0.00014 -0.01067 D50 0.00136 0.00000 0.00000 0.00008 0.00008 0.00144 D51 3.13009 0.00000 0.00000 0.00009 0.00009 3.13018 D52 -3.13925 0.00000 0.00000 -0.00009 -0.00009 -3.13933 D53 -0.01051 0.00000 0.00000 -0.00007 -0.00007 -0.01059 D54 -0.00275 0.00000 0.00000 0.00032 0.00032 -0.00242 D55 3.13780 0.00001 0.00000 0.00050 0.00050 3.13830 D56 -0.00275 0.00000 0.00000 -0.00002 -0.00002 -0.00277 D57 3.11319 0.00000 0.00000 0.00000 0.00000 3.11319 D58 -3.13110 0.00000 0.00000 -0.00003 -0.00003 -3.13114 D59 -0.01516 0.00000 0.00000 -0.00001 -0.00001 -0.01517 D60 -3.13828 0.00000 0.00000 -0.00020 -0.00020 -3.13848 D61 -1.06279 0.00000 0.00000 -0.00023 -0.00023 -1.06302 D62 1.06996 0.00000 0.00000 -0.00020 -0.00020 1.06976 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-2.074553D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4109 -DE/DX = 0.0 ! ! R2 R(1,28) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3588 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3946 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3902 -DE/DX = 0.0 ! ! R8 R(4,5) 1.38 -DE/DX = 0.0 ! ! R9 R(4,27) 1.0825 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3995 -DE/DX = 0.0 ! ! R11 R(5,26) 1.0837 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3905 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4805 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3911 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3905 -DE/DX = 0.0 ! ! R18 R(11,16) 1.3995 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3911 -DE/DX = 0.0 ! ! R20 R(12,25) 1.0838 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3902 -DE/DX = 0.0 ! ! R22 R(13,24) 1.0807 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3946 -DE/DX = 0.0 ! ! R24 R(14,19) 1.3588 -DE/DX = 0.0 ! ! R25 R(15,16) 1.38 -DE/DX = 0.0 ! ! R26 R(15,18) 1.0825 -DE/DX = 0.0 ! ! R27 R(16,17) 1.0837 -DE/DX = 0.0 ! ! R28 R(19,20) 1.4109 -DE/DX = 0.0 ! ! R29 R(20,21) 1.0869 -DE/DX = 0.0 ! ! R30 R(20,22) 1.0937 -DE/DX = 0.0 ! ! R31 R(20,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,28) 106.1448 -DE/DX = 0.0 ! ! A2 A(2,1,29) 111.1678 -DE/DX = 0.0 ! ! A3 A(2,1,30) 111.1608 -DE/DX = 0.0 ! ! A4 A(28,1,29) 109.4339 -DE/DX = 0.0 ! ! A5 A(28,1,30) 109.4114 -DE/DX = 0.0 ! ! A6 A(29,1,30) 109.4528 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.5117 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.9633 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.5467 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.4899 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.1887 -DE/DX = 0.0 ! ! A12 A(3,4,27) 118.4398 -DE/DX = 0.0 ! ! A13 A(5,4,27) 121.3673 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.362 -DE/DX = 0.0 ! ! A15 A(4,5,26) 119.2036 -DE/DX = 0.0 ! ! A16 A(6,5,26) 119.4183 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.6058 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.1223 -DE/DX = 0.0 ! ! A19 A(7,6,11) 121.2718 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.8154 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.4404 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.7272 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.5378 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.2014 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.2578 -DE/DX = 0.0 ! ! A26 A(6,11,12) 121.2718 -DE/DX = 0.0 ! ! A27 A(6,11,16) 121.1223 -DE/DX = 0.0 ! ! A28 A(12,11,16) 117.6058 -DE/DX = 0.0 ! ! A29 A(11,12,13) 121.8154 -DE/DX = 0.0 ! ! A30 A(11,12,25) 119.4404 -DE/DX = 0.0 ! ! A31 A(13,12,25) 118.7272 -DE/DX = 0.0 ! ! A32 A(12,13,14) 119.5378 -DE/DX = 0.0 ! ! A33 A(12,13,24) 119.2578 -DE/DX = 0.0 ! ! A34 A(14,13,24) 121.2014 -DE/DX = 0.0 ! ! A35 A(13,14,15) 119.4899 -DE/DX = 0.0 ! ! A36 A(13,14,19) 124.5467 -DE/DX = 0.0 ! ! A37 A(15,14,19) 115.9633 -DE/DX = 0.0 ! ! A38 A(14,15,16) 120.1887 -DE/DX = 0.0 ! ! A39 A(14,15,18) 118.4398 -DE/DX = 0.0 ! ! A40 A(16,15,18) 121.3673 -DE/DX = 0.0 ! ! A41 A(11,16,15) 121.362 -DE/DX = 0.0 ! ! A42 A(11,16,17) 119.4183 -DE/DX = 0.0 ! ! A43 A(15,16,17) 119.2036 -DE/DX = 0.0 ! ! A44 A(14,19,20) 117.5117 -DE/DX = 0.0 ! ! A45 A(19,20,21) 106.1448 -DE/DX = 0.0 ! ! A46 A(19,20,22) 111.1678 -DE/DX = 0.0 ! ! A47 A(19,20,23) 111.1608 -DE/DX = 0.0 ! ! A48 A(21,20,22) 109.4339 -DE/DX = 0.0 ! ! A49 A(21,20,23) 109.4114 -DE/DX = 0.0 ! ! A50 A(22,20,23) 109.4528 -DE/DX = 0.0 ! ! D1 D(28,1,2,3) -179.8102 -DE/DX = 0.0 ! ! D2 D(29,1,2,3) -60.8934 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 61.304 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 179.7828 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -0.1574 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.8656 -DE/DX = 0.0 ! ! D7 D(2,3,4,27) -0.6024 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0779 -DE/DX = 0.0 ! ! D9 D(8,3,4,27) 179.3411 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9922 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.6196 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0694 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.4421 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.1578 -DE/DX = 0.0 ! ! D15 D(3,4,5,26) 178.3727 -DE/DX = 0.0 ! ! D16 D(27,4,5,6) -179.3989 -DE/DX = 0.0 ! ! D17 D(27,4,5,26) -0.8685 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0853 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.9308 -DE/DX = 0.0 ! ! D20 D(26,5,6,7) -178.442 -DE/DX = 0.0 ! ! D21 D(26,5,6,11) 1.5418 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0658 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -178.4146 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.918 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 1.6016 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 38.5228 -DE/DX = 0.0 ! ! D27 D(5,6,11,16) -141.4604 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -141.494 -DE/DX = 0.0 ! ! D29 D(7,6,11,16) 38.5228 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) -0.1431 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.5281 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 178.3478 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) -1.0372 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) -179.918 -DE/DX = 0.0 ! ! D35 D(6,11,12,25) 1.6016 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) 0.0658 -DE/DX = 0.0 ! ! D37 D(16,11,12,25) -178.4146 -DE/DX = 0.0 ! ! D38 D(6,11,16,15) -179.9308 -DE/DX = 0.0 ! ! D39 D(6,11,16,17) 1.5418 -DE/DX = 0.0 ! ! D40 D(12,11,16,15) 0.0853 -DE/DX = 0.0 ! ! D41 D(12,11,16,17) -178.442 -DE/DX = 0.0 ! ! D42 D(11,12,13,14) -0.1431 -DE/DX = 0.0 ! ! D43 D(11,12,13,24) -179.5281 -DE/DX = 0.0 ! ! D44 D(25,12,13,14) 178.3478 -DE/DX = 0.0 ! ! D45 D(25,12,13,24) -1.0372 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 0.0694 -DE/DX = 0.0 ! ! D47 D(12,13,14,19) -179.9922 -DE/DX = 0.0 ! ! D48 D(24,13,14,15) 179.4421 -DE/DX = 0.0 ! ! D49 D(24,13,14,19) -0.6196 -DE/DX = 0.0 ! ! D50 D(13,14,15,16) 0.0779 -DE/DX = 0.0 ! ! D51 D(13,14,15,18) 179.3411 -DE/DX = 0.0 ! ! D52 D(19,14,15,16) -179.8656 -DE/DX = 0.0 ! ! D53 D(19,14,15,18) -0.6024 -DE/DX = 0.0 ! ! D54 D(13,14,19,20) -0.1574 -DE/DX = 0.0 ! ! D55 D(15,14,19,20) 179.7828 -DE/DX = 0.0 ! ! D56 D(14,15,16,11) -0.1578 -DE/DX = 0.0 ! ! D57 D(14,15,16,17) 178.3727 -DE/DX = 0.0 ! ! D58 D(18,15,16,11) -179.3989 -DE/DX = 0.0 ! ! D59 D(18,15,16,17) -0.8685 -DE/DX = 0.0 ! ! D60 D(14,19,20,21) -179.8102 -DE/DX = 0.0 ! ! D61 D(14,19,20,22) -60.8934 -DE/DX = 0.0 ! ! D62 D(14,19,20,23) 61.304 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-1\Freq\RM062X\6-311+G(2d,p)\C14H14O2\ZDANOVSKAIA\18 -May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6- 311+G(2d,p) Freq\\14. 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