Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9384. 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: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2015 ****************************************** %chk=H:\Computational\Diels Alder\part 3\ts_B_berny_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.23631 -1.42532 1.13894 O 0.28533 -2.0727 0. C -0.23631 -1.42532 -1.13894 C -1.12013 -0.31023 -0.69463 C -1.12013 -0.31023 0.69463 H -1.87562 0.10693 -1.36315 H -1.87562 0.10693 1.36315 O 0.10004 -1.87923 -2.22 O 0.10004 -1.87923 2.22 C -0.67117 2.28755 -0.70818 C 0.14999 1.40093 -1.36375 H -1.43857 2.8619 -1.24719 H 0.04832 1.22804 -2.44774 C -0.67117 2.28755 0.70818 C 0.14999 1.40093 1.36375 H -1.43857 2.8619 1.24719 H 0.04832 1.22804 2.44774 C 1.43851 0.96435 0.76073 H 1.72748 -0.05134 1.14556 H 2.23145 1.67541 1.12829 C 1.43851 0.96435 -0.76073 H 1.72748 -0.05134 -1.14556 H 2.23145 1.67541 -1.12829 Add virtual bond connecting atoms C11 and C4 Dist= 4.22D+00. Add virtual bond connecting atoms C15 and C5 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4906 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2198 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4101 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2198 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0916 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.2336 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0916 calculate D2E/DX2 analytically ! ! R11 R(5,15) 2.2336 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3748 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0997 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.4164 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.1024 calculate D2E/DX2 analytically ! ! R16 R(11,21) 1.4881 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.3748 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0997 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.1024 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.4881 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1239 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1267 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5215 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1239 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1267 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.7856 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.2952 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 134.9136 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.7434 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 108.7856 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 116.2952 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 134.9136 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 107.3417 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 120.9083 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 98.4324 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 127.7627 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 107.4318 calculate D2E/DX2 analytically ! ! A13 A(6,4,11) 85.2571 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 107.3417 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 120.9083 calculate D2E/DX2 analytically ! ! A16 A(1,5,15) 98.4324 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 127.7627 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 107.4318 calculate D2E/DX2 analytically ! ! A19 A(7,5,15) 85.2571 calculate D2E/DX2 analytically ! ! A20 A(11,10,12) 121.325 calculate D2E/DX2 analytically ! ! A21 A(11,10,14) 118.4792 calculate D2E/DX2 analytically ! ! A22 A(12,10,14) 119.3505 calculate D2E/DX2 analytically ! ! A23 A(4,11,10) 90.6628 calculate D2E/DX2 analytically ! ! A24 A(4,11,13) 97.0064 calculate D2E/DX2 analytically ! ! A25 A(4,11,21) 98.4078 calculate D2E/DX2 analytically ! ! A26 A(10,11,13) 120.9933 calculate D2E/DX2 analytically ! ! A27 A(10,11,21) 120.8726 calculate D2E/DX2 analytically ! ! A28 A(13,11,21) 115.6138 calculate D2E/DX2 analytically ! ! A29 A(10,14,15) 118.4792 calculate D2E/DX2 analytically ! ! A30 A(10,14,16) 119.3505 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 121.325 calculate D2E/DX2 analytically ! ! A32 A(5,15,14) 90.6628 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 97.0064 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 98.4078 calculate D2E/DX2 analytically ! ! A35 A(14,15,17) 120.9933 calculate D2E/DX2 analytically ! ! A36 A(14,15,18) 120.8726 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 115.6138 calculate D2E/DX2 analytically ! ! A38 A(15,18,19) 110.4255 calculate D2E/DX2 analytically ! ! A39 A(15,18,20) 106.979 calculate D2E/DX2 analytically ! ! A40 A(15,18,21) 113.9051 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 106.1216 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 110.0235 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 109.0401 calculate D2E/DX2 analytically ! ! A44 A(11,21,18) 113.9051 calculate D2E/DX2 analytically ! ! A45 A(11,21,22) 110.4255 calculate D2E/DX2 analytically ! ! A46 A(11,21,23) 106.979 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 110.0235 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 109.0401 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 106.1216 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.4648 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 178.8006 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.2871 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 159.465 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,15) -111.0318 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -178.7829 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,7) -19.605 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,15) 69.8982 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.4648 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -178.8006 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.2871 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -159.465 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,11) 111.0318 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 178.7829 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) 19.605 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,11) -69.8982 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -157.3072 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,15) 105.0148 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,1) 157.3072 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,15) -97.6779 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,1) -105.0148 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,7) 97.6779 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,15) 0.0 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,10) -171.0172 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) 67.6324 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,21) -49.6548 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,10) -59.7709 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,13) 178.8788 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,21) 61.5916 calculate D2E/DX2 analytically ! ! D32 D(6,4,11,10) 68.4012 calculate D2E/DX2 analytically ! ! D33 D(6,4,11,13) -52.9491 calculate D2E/DX2 analytically ! ! D34 D(6,4,11,21) -170.2363 calculate D2E/DX2 analytically ! ! D35 D(1,5,15,14) 171.0172 calculate D2E/DX2 analytically ! ! D36 D(1,5,15,17) -67.6324 calculate D2E/DX2 analytically ! ! D37 D(1,5,15,18) 49.6548 calculate D2E/DX2 analytically ! ! D38 D(4,5,15,14) 59.7709 calculate D2E/DX2 analytically ! ! D39 D(4,5,15,17) -178.8788 calculate D2E/DX2 analytically ! ! D40 D(4,5,15,18) -61.5916 calculate D2E/DX2 analytically ! ! D41 D(7,5,15,14) -68.4012 calculate D2E/DX2 analytically ! ! D42 D(7,5,15,17) 52.9491 calculate D2E/DX2 analytically ! ! D43 D(7,5,15,18) 170.2363 calculate D2E/DX2 analytically ! ! D44 D(12,10,11,4) -99.7138 calculate D2E/DX2 analytically ! ! D45 D(12,10,11,13) -1.13 calculate D2E/DX2 analytically ! ! D46 D(12,10,11,21) 160.0747 calculate D2E/DX2 analytically ! ! D47 D(14,10,11,4) 69.6893 calculate D2E/DX2 analytically ! ! D48 D(14,10,11,13) 168.2731 calculate D2E/DX2 analytically ! ! D49 D(14,10,11,21) -30.5221 calculate D2E/DX2 analytically ! ! D50 D(11,10,14,15) 0.0 calculate D2E/DX2 analytically ! ! D51 D(11,10,14,16) -169.6171 calculate D2E/DX2 analytically ! ! D52 D(12,10,14,15) 169.6171 calculate D2E/DX2 analytically ! ! D53 D(12,10,14,16) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,11,21,18) -66.6246 calculate D2E/DX2 analytically ! ! D55 D(4,11,21,22) 57.7587 calculate D2E/DX2 analytically ! ! D56 D(4,11,21,23) 172.8155 calculate D2E/DX2 analytically ! ! D57 D(10,11,21,18) 29.229 calculate D2E/DX2 analytically ! ! D58 D(10,11,21,22) 153.6123 calculate D2E/DX2 analytically ! ! D59 D(10,11,21,23) -91.3309 calculate D2E/DX2 analytically ! ! D60 D(13,11,21,18) -168.6066 calculate D2E/DX2 analytically ! ! D61 D(13,11,21,22) -44.2232 calculate D2E/DX2 analytically ! ! D62 D(13,11,21,23) 70.8335 calculate D2E/DX2 analytically ! ! D63 D(10,14,15,5) -69.6893 calculate D2E/DX2 analytically ! ! D64 D(10,14,15,17) -168.2731 calculate D2E/DX2 analytically ! ! D65 D(10,14,15,18) 30.5221 calculate D2E/DX2 analytically ! ! D66 D(16,14,15,5) 99.7138 calculate D2E/DX2 analytically ! ! D67 D(16,14,15,17) 1.13 calculate D2E/DX2 analytically ! ! D68 D(16,14,15,18) -160.0747 calculate D2E/DX2 analytically ! ! D69 D(5,15,18,19) -57.7587 calculate D2E/DX2 analytically ! ! D70 D(5,15,18,20) -172.8155 calculate D2E/DX2 analytically ! ! D71 D(5,15,18,21) 66.6246 calculate D2E/DX2 analytically ! ! D72 D(14,15,18,19) -153.6123 calculate D2E/DX2 analytically ! ! D73 D(14,15,18,20) 91.3309 calculate D2E/DX2 analytically ! ! D74 D(14,15,18,21) -29.229 calculate D2E/DX2 analytically ! ! D75 D(17,15,18,19) 44.2232 calculate D2E/DX2 analytically ! ! D76 D(17,15,18,20) -70.8335 calculate D2E/DX2 analytically ! ! D77 D(17,15,18,21) 168.6066 calculate D2E/DX2 analytically ! ! D78 D(15,18,21,11) 0.0 calculate D2E/DX2 analytically ! ! D79 D(15,18,21,22) -124.5989 calculate D2E/DX2 analytically ! ! D80 D(15,18,21,23) 119.3983 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,11) 124.5989 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) -116.0028 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,11) -119.3983 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 116.0028 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236313 -1.425324 1.138940 2 8 0 0.285334 -2.072701 0.000000 3 6 0 -0.236313 -1.425324 -1.138940 4 6 0 -1.120134 -0.310233 -0.694629 5 6 0 -1.120134 -0.310233 0.694629 6 1 0 -1.875616 0.106934 -1.363147 7 1 0 -1.875616 0.106934 1.363147 8 8 0 0.100039 -1.879228 -2.219998 9 8 0 0.100039 -1.879228 2.219998 10 6 0 -0.671173 2.287555 -0.708175 11 6 0 0.149986 1.400934 -1.363754 12 1 0 -1.438572 2.861898 -1.247186 13 1 0 0.048321 1.228044 -2.447739 14 6 0 -0.671173 2.287555 0.708175 15 6 0 0.149986 1.400934 1.363754 16 1 0 -1.438572 2.861898 1.247186 17 1 0 0.048321 1.228044 2.447739 18 6 0 1.438514 0.964348 0.760725 19 1 0 1.727480 -0.051338 1.145564 20 1 0 2.231454 1.675414 1.128291 21 6 0 1.438514 0.964348 -0.760725 22 1 0 1.727480 -0.051338 -1.145564 23 1 0 2.231454 1.675414 -1.128291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410105 0.000000 3 C 2.277879 1.410105 0.000000 4 C 2.320893 2.358844 1.490631 0.000000 5 C 1.490631 2.358844 2.320893 1.389258 0.000000 6 H 3.360888 3.358375 2.255083 1.091649 2.231417 7 H 2.255083 3.358375 3.360888 2.231417 1.091649 8 O 3.406116 2.236103 1.219774 2.505458 3.527835 9 O 1.219774 2.236103 3.406116 3.527835 2.505458 10 C 4.169701 4.519762 3.762995 2.636332 2.986289 11 C 3.794790 3.734204 2.861381 2.233612 2.962809 12 H 5.051663 5.373788 4.453922 3.235605 3.732889 13 H 4.470531 4.116130 2.972261 2.608636 3.688639 14 C 3.762995 4.519762 4.169701 2.986289 2.636332 15 C 2.861381 3.734204 3.794790 2.962809 2.233612 16 H 4.453922 5.373788 5.051663 3.732889 3.235605 17 H 2.972261 4.116130 4.470531 3.688639 2.608636 18 C 2.942554 3.336494 3.481997 3.207693 2.859302 19 H 2.396740 2.734596 3.311084 3.400330 2.894698 20 H 3.962898 4.371360 4.565609 4.301043 3.919694 21 C 3.481997 3.336494 2.942554 2.859302 3.207693 22 H 3.311084 2.734596 2.396740 2.894698 3.400330 23 H 4.565609 4.371360 3.962898 3.919694 4.301043 6 7 8 9 10 6 H 0.000000 7 H 2.726294 0.000000 8 O 2.929547 4.548294 0.000000 9 O 4.548294 2.929547 4.439996 0.000000 10 C 2.575806 3.239778 4.499161 5.150829 0.000000 11 C 2.403643 3.635036 3.390444 4.858521 1.374839 12 H 2.791824 3.820298 5.078579 6.071817 1.099684 13 H 2.476845 4.413759 3.116036 5.607636 2.160166 14 C 3.239778 2.575806 5.150829 4.499161 1.416350 15 C 3.635036 2.403643 4.858521 3.390444 2.398601 16 H 3.820298 2.791824 6.071817 5.078579 2.177662 17 H 4.413759 2.476845 5.607636 3.116036 3.405881 18 C 4.028579 3.475849 4.331530 3.465100 2.891250 19 H 4.393288 3.613127 4.161341 2.672855 3.828877 20 H 5.053258 4.402648 5.328175 4.286051 3.488921 21 C 3.475849 4.028579 3.465100 4.331530 2.490867 22 H 3.613127 4.393288 2.672855 4.161341 3.378648 23 H 4.402648 5.053258 4.286051 5.328175 2.996074 11 12 13 14 15 11 C 0.000000 12 H 2.161371 0.000000 13 H 1.102384 2.514290 0.000000 14 C 2.398601 2.177662 3.405881 0.000000 15 C 2.727507 3.387468 3.816766 1.374839 0.000000 16 H 3.387468 2.494373 4.304974 1.099684 2.161371 17 H 3.816766 4.304974 4.895478 2.160166 1.102384 18 C 2.522761 3.988738 3.506625 2.490867 1.488138 19 H 3.300645 4.923016 4.167520 3.378648 2.155269 20 H 3.258548 4.529871 4.213573 2.996074 2.112650 21 C 1.488138 3.480656 2.201860 2.891250 2.522761 22 H 2.155269 4.303621 2.480333 3.828877 3.300645 23 H 2.112650 3.858882 2.589817 3.488921 3.258548 16 17 18 19 20 16 H 0.000000 17 H 2.514290 0.000000 18 C 3.480656 2.201860 0.000000 19 H 4.303621 2.480333 1.123930 0.000000 20 H 3.858882 2.589817 1.126709 1.798877 0.000000 21 C 3.988738 3.506625 1.521451 2.179234 2.168583 22 H 4.923016 4.167520 2.179234 2.291129 2.899324 23 H 4.529871 4.213573 2.168583 2.899324 2.256582 21 22 23 21 C 0.000000 22 H 1.123930 0.000000 23 H 1.126709 1.798877 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236313 -1.425324 -1.138940 2 8 0 -0.285334 -2.072701 0.000000 3 6 0 0.236313 -1.425324 1.138940 4 6 0 1.120134 -0.310233 0.694629 5 6 0 1.120134 -0.310233 -0.694629 6 1 0 1.875616 0.106934 1.363147 7 1 0 1.875616 0.106934 -1.363147 8 8 0 -0.100039 -1.879228 2.219998 9 8 0 -0.100039 -1.879228 -2.219998 10 6 0 0.671173 2.287555 0.708175 11 6 0 -0.149986 1.400933 1.363754 12 1 0 1.438572 2.861898 1.247186 13 1 0 -0.048321 1.228044 2.447739 14 6 0 0.671173 2.287555 -0.708175 15 6 0 -0.149986 1.400933 -1.363754 16 1 0 1.438572 2.861898 -1.247186 17 1 0 -0.048321 1.228044 -2.447739 18 6 0 -1.438514 0.964348 -0.760725 19 1 0 -1.727480 -0.051338 -1.145564 20 1 0 -2.231454 1.675414 -1.128291 21 6 0 -1.438514 0.964348 0.760725 22 1 0 -1.727480 -0.051338 1.145564 23 1 0 -2.231454 1.675414 1.128291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2134089 0.8809813 0.6762186 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4476620734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") 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") The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 26 Cut=1.00D-07 Err=1.04D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.526396908923E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893565. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. LinEq1: Iter= 0 NonCon= 36 RMS=1.28D-02 Max=1.01D-01 NDo= 36 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=2.71D-03 Max=3.47D-02 NDo= 39 LinEq1: Iter= 2 NonCon= 36 RMS=6.22D-04 Max=6.35D-03 NDo= 39 LinEq1: Iter= 3 NonCon= 36 RMS=1.17D-04 Max=1.75D-03 NDo= 39 LinEq1: Iter= 4 NonCon= 36 RMS=2.45D-05 Max=3.53D-04 NDo= 39 LinEq1: Iter= 5 NonCon= 36 RMS=4.89D-06 Max=6.59D-05 NDo= 39 LinEq1: Iter= 6 NonCon= 36 RMS=1.09D-06 Max=1.26D-05 NDo= 39 LinEq1: Iter= 7 NonCon= 35 RMS=2.87D-07 Max=3.78D-06 NDo= 39 LinEq1: Iter= 8 NonCon= 22 RMS=5.37D-08 Max=5.86D-07 NDo= 39 LinEq1: Iter= 9 NonCon= 1 RMS=1.18D-08 Max=1.26D-07 NDo= 39 LinEq1: Iter= 10 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 39 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.55857 -1.45579 -1.44817 -1.37341 -1.24073 Alpha occ. eigenvalues -- -1.18654 -1.18389 -0.97328 -0.89533 -0.86365 Alpha occ. eigenvalues -- -0.83432 -0.81648 -0.68236 -0.66470 -0.65481 Alpha occ. eigenvalues -- -0.64352 -0.63407 -0.59385 -0.58282 -0.57186 Alpha occ. eigenvalues -- -0.55675 -0.55214 -0.54750 -0.53109 -0.51920 Alpha occ. eigenvalues -- -0.47742 -0.46767 -0.45735 -0.45507 -0.44336 Alpha occ. eigenvalues -- -0.43573 -0.42832 -0.37216 -0.34071 Alpha virt. eigenvalues -- -0.04288 -0.01764 0.03675 0.04942 0.06146 Alpha virt. eigenvalues -- 0.06334 0.08760 0.10152 0.11719 0.12014 Alpha virt. eigenvalues -- 0.12553 0.13031 0.13619 0.13794 0.14272 Alpha virt. eigenvalues -- 0.14426 0.15053 0.15222 0.15772 0.16009 Alpha virt. eigenvalues -- 0.16114 0.16684 0.18053 0.18444 0.19235 Alpha virt. eigenvalues -- 0.19446 0.22309 0.22640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677008 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.263463 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677008 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.190495 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.190495 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822966 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.822966 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.257075 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.257075 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148323 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.107313 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861959 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862419 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.148323 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.107313 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861959 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862419 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148373 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.895344 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.896993 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.148373 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.895344 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.896993 Mulliken charges: 1 1 C 0.322992 2 O -0.263463 3 C 0.322992 4 C -0.190495 5 C -0.190495 6 H 0.177034 7 H 0.177034 8 O -0.257075 9 O -0.257075 10 C -0.148323 11 C -0.107313 12 H 0.138041 13 H 0.137581 14 C -0.148323 15 C -0.107313 16 H 0.138041 17 H 0.137581 18 C -0.148373 19 H 0.104656 20 H 0.103007 21 C -0.148373 22 H 0.104656 23 H 0.103007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322992 2 O -0.263463 3 C 0.322992 4 C -0.013461 5 C -0.013461 8 O -0.257075 9 O -0.257075 10 C -0.010281 11 C 0.030268 14 C -0.010281 15 C 0.030268 18 C 0.059289 21 C 0.059289 APT charges: 1 1 C 0.322992 2 O -0.263463 3 C 0.322992 4 C -0.190495 5 C -0.190495 6 H 0.177034 7 H 0.177034 8 O -0.257075 9 O -0.257075 10 C -0.148323 11 C -0.107313 12 H 0.138041 13 H 0.137581 14 C -0.148323 15 C -0.107313 16 H 0.138041 17 H 0.137581 18 C -0.148373 19 H 0.104656 20 H 0.103007 21 C -0.148373 22 H 0.104656 23 H 0.103007 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.322992 2 O -0.263463 3 C 0.322992 4 C -0.013461 5 C -0.013461 8 O -0.257075 9 O -0.257075 10 C -0.010281 11 C 0.030268 14 C -0.010281 15 C 0.030268 18 C 0.059289 21 C 0.059289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9343 Y= 4.8348 Z= 0.0000 Tot= 5.2074 N-N= 4.704476620734D+02 E-N=-8.429590969069D+02 KE=-4.715628281158D+01 Symmetry A' KE=-2.851519192610D+01 Symmetry A" KE=-1.864109088548D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.580 14.972 78.315 0.000 0.000 118.881 Calling FoFJK, ICntrl= 100147 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 -0.000047773 0.000044774 -0.000025143 2 8 0.000040272 -0.000018895 0.000000000 3 6 -0.000047773 0.000044774 0.000025143 4 6 -0.009002991 -0.012183246 0.004721484 5 6 -0.009002991 -0.012183246 -0.004721484 6 1 -0.000008888 0.000007296 0.000030758 7 1 -0.000008888 0.000007296 -0.000030758 8 8 0.000006617 -0.000021713 -0.000031063 9 8 0.000006617 -0.000021713 0.000031063 10 6 -0.000007450 0.000014827 0.000031448 11 6 0.009010101 0.012141827 -0.004782995 12 1 0.000003657 -0.000003844 -0.000003610 13 1 0.000003968 0.000008444 -0.000000491 14 6 -0.000007450 0.000014827 -0.000031448 15 6 0.009010101 0.012141827 0.004782995 16 1 0.000003657 -0.000003844 0.000003610 17 1 0.000003968 0.000008444 0.000000491 18 6 0.000003751 0.000005150 0.000027279 19 1 0.000014797 -0.000006671 0.000022729 20 1 0.000004073 0.000002605 0.000020263 21 6 0.000003751 0.000005150 -0.000027279 22 1 0.000014797 -0.000006671 -0.000022729 23 1 0.000004073 0.000002605 -0.000020263 ------------------------------------------------------------------- Cartesian Forces: Max 0.012183246 RMS 0.003819373 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015530463 RMS 0.001755902 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02487 0.00190 0.00350 0.00822 0.01013 Eigenvalues --- 0.01121 0.01189 0.01354 0.01717 0.01787 Eigenvalues --- 0.02220 0.02490 0.02613 0.03100 0.03175 Eigenvalues --- 0.03293 0.03437 0.03465 0.03731 0.03818 Eigenvalues --- 0.03959 0.04489 0.05084 0.05127 0.06658 Eigenvalues --- 0.06868 0.07277 0.07795 0.08068 0.08526 Eigenvalues --- 0.09328 0.11086 0.11094 0.11471 0.12512 Eigenvalues --- 0.13272 0.14161 0.16712 0.17140 0.26191 Eigenvalues --- 0.30807 0.31376 0.31597 0.32256 0.33412 Eigenvalues --- 0.34388 0.35284 0.35328 0.35631 0.36350 Eigenvalues --- 0.37330 0.38054 0.38564 0.39707 0.40952 Eigenvalues --- 0.41892 0.43743 0.50238 0.57680 0.63110 Eigenvalues --- 0.69439 1.17754 1.18729 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D18 D15 1 0.50782 0.50782 0.18125 -0.18125 -0.14831 D7 D12 D4 D49 D65 1 0.14831 -0.14830 0.14830 0.14485 -0.14485 RFO step: Lambda0=7.913755232D-03 Lambda=-3.10898929D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02924513 RMS(Int)= 0.00168509 Iteration 2 RMS(Cart)= 0.00150501 RMS(Int)= 0.00088511 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00088510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088510 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66471 -0.00003 0.00000 -0.00064 -0.00128 2.66344 R2 2.81688 -0.00001 0.00000 -0.00549 -0.00527 2.81162 R3 2.30504 0.00004 0.00000 0.00160 0.00160 2.30664 R4 2.66471 -0.00003 0.00000 -0.00064 -0.00128 2.66344 R5 2.81688 -0.00001 0.00000 -0.00549 -0.00527 2.81162 R6 2.30504 0.00004 0.00000 0.00160 0.00160 2.30664 R7 2.62532 -0.00111 0.00000 0.03827 0.03817 2.66349 R8 2.06292 -0.00001 0.00000 0.00187 0.00187 2.06479 R9 4.22092 0.01553 0.00000 -0.15163 -0.15190 4.06902 R10 2.06292 -0.00001 0.00000 0.00187 0.00187 2.06479 R11 4.22092 0.01553 0.00000 -0.15163 -0.15190 4.06902 R12 2.59807 0.00032 0.00000 0.03607 0.03642 2.63449 R13 2.07810 0.00000 0.00000 -0.00033 -0.00033 2.07777 R14 2.67651 0.00063 0.00000 -0.03732 -0.03658 2.63994 R15 2.08320 0.00000 0.00000 -0.00022 -0.00022 2.08299 R16 2.81217 0.00024 0.00000 0.00375 0.00381 2.81598 R17 2.59807 0.00032 0.00000 0.03607 0.03642 2.63449 R18 2.07810 0.00000 0.00000 -0.00033 -0.00033 2.07777 R19 2.08320 0.00000 0.00000 -0.00022 -0.00022 2.08299 R20 2.81217 0.00024 0.00000 0.00375 0.00381 2.81598 R21 2.12392 0.00002 0.00000 -0.00012 -0.00012 2.12380 R22 2.12917 0.00001 0.00000 -0.00103 -0.00103 2.12815 R23 2.87513 0.00060 0.00000 0.00169 0.00183 2.87695 R24 2.12392 0.00002 0.00000 -0.00012 -0.00012 2.12380 R25 2.12917 0.00001 0.00000 -0.00103 -0.00103 2.12815 A1 1.89867 -0.00005 0.00000 0.00445 0.00496 1.90363 A2 2.02973 0.00002 0.00000 -0.00363 -0.00391 2.02582 A3 2.35469 0.00003 0.00000 -0.00068 -0.00096 2.35373 A4 1.88048 -0.00019 0.00000 0.00277 0.00233 1.88281 A5 1.89867 -0.00005 0.00000 0.00445 0.00496 1.90363 A6 2.02973 0.00002 0.00000 -0.00363 -0.00391 2.02582 A7 2.35469 0.00003 0.00000 -0.00068 -0.00096 2.35373 A8 1.87347 0.00014 0.00000 -0.00589 -0.00622 1.86724 A9 2.11025 -0.00008 0.00000 -0.00907 -0.01405 2.09619 A10 1.71797 0.00030 0.00000 0.01902 0.01914 1.73711 A11 2.22988 -0.00002 0.00000 -0.03443 -0.03798 2.19190 A12 1.87504 -0.00075 0.00000 0.00134 0.00100 1.87604 A13 1.48802 0.00032 0.00000 0.09637 0.09777 1.58579 A14 1.87347 0.00014 0.00000 -0.00589 -0.00622 1.86724 A15 2.11025 -0.00008 0.00000 -0.00907 -0.01405 2.09619 A16 1.71797 0.00030 0.00000 0.01902 0.01914 1.73711 A17 2.22988 -0.00002 0.00000 -0.03443 -0.03798 2.19190 A18 1.87504 -0.00075 0.00000 0.00134 0.00100 1.87604 A19 1.48802 0.00032 0.00000 0.09637 0.09777 1.58579 A20 2.11752 -0.00014 0.00000 -0.01008 -0.00970 2.10782 A21 2.06785 0.00026 0.00000 -0.00851 -0.00931 2.05854 A22 2.08306 -0.00007 0.00000 0.01907 0.01949 2.10255 A23 1.58236 0.00025 0.00000 0.04667 0.04737 1.62974 A24 1.69308 -0.00049 0.00000 0.00595 0.00556 1.69864 A25 1.71754 0.00032 0.00000 0.03208 0.03305 1.75059 A26 2.11173 0.00021 0.00000 -0.00809 -0.00888 2.10285 A27 2.10962 -0.00047 0.00000 -0.02430 -0.02702 2.08260 A28 2.01784 0.00023 0.00000 0.00515 0.00418 2.02202 A29 2.06785 0.00026 0.00000 -0.00851 -0.00931 2.05854 A30 2.08306 -0.00007 0.00000 0.01907 0.01949 2.10255 A31 2.11752 -0.00014 0.00000 -0.01008 -0.00970 2.10782 A32 1.58236 0.00025 0.00000 0.04667 0.04737 1.62974 A33 1.69308 -0.00049 0.00000 0.00595 0.00556 1.69864 A34 1.71754 0.00032 0.00000 0.03208 0.03305 1.75059 A35 2.11173 0.00021 0.00000 -0.00809 -0.00888 2.10285 A36 2.10962 -0.00047 0.00000 -0.02430 -0.02702 2.08260 A37 2.01784 0.00023 0.00000 0.00515 0.00418 2.02202 A38 1.92729 -0.00010 0.00000 -0.00151 -0.00134 1.92595 A39 1.86714 -0.00008 0.00000 0.00508 0.00528 1.87241 A40 1.98802 0.00026 0.00000 -0.00905 -0.00969 1.97833 A41 1.85217 0.00003 0.00000 0.00346 0.00336 1.85553 A42 1.92027 0.00013 0.00000 0.00188 0.00228 1.92255 A43 1.90311 -0.00028 0.00000 0.00115 0.00110 1.90421 A44 1.98802 0.00026 0.00000 -0.00905 -0.00969 1.97833 A45 1.92729 -0.00010 0.00000 -0.00151 -0.00134 1.92595 A46 1.86714 -0.00008 0.00000 0.00508 0.00528 1.87241 A47 1.92027 0.00013 0.00000 0.00188 0.00228 1.92255 A48 1.90311 -0.00028 0.00000 0.00115 0.00110 1.90421 A49 1.85217 0.00003 0.00000 0.00346 0.00336 1.85553 D1 -0.00811 0.00016 0.00000 -0.01168 -0.01163 -0.01974 D2 3.12066 0.00023 0.00000 -0.00228 -0.00222 3.11844 D3 0.00501 -0.00010 0.00000 0.00720 0.00714 0.01215 D4 2.78319 0.00002 0.00000 -0.12330 -0.12349 2.65970 D5 -1.93787 0.00056 0.00000 -0.00007 0.00032 -1.93755 D6 -3.12035 -0.00019 0.00000 -0.00468 -0.00477 -3.12512 D7 -0.34217 -0.00008 0.00000 -0.13518 -0.13541 -0.47758 D8 1.21995 0.00046 0.00000 -0.01195 -0.01159 1.20836 D9 0.00811 -0.00016 0.00000 0.01168 0.01163 0.01974 D10 -3.12066 -0.00023 0.00000 0.00228 0.00222 -3.11844 D11 -0.00501 0.00010 0.00000 -0.00720 -0.00714 -0.01215 D12 -2.78319 -0.00002 0.00000 0.12330 0.12349 -2.65970 D13 1.93787 -0.00056 0.00000 0.00007 -0.00032 1.93755 D14 3.12035 0.00019 0.00000 0.00468 0.00477 3.12512 D15 0.34217 0.00008 0.00000 0.13518 0.13541 0.47758 D16 -1.21995 -0.00046 0.00000 0.01195 0.01159 -1.20836 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.74553 -0.00011 0.00000 0.13461 0.13268 -2.61285 D19 1.83285 0.00009 0.00000 0.01953 0.01937 1.85223 D20 2.74553 0.00011 0.00000 -0.13461 -0.13268 2.61285 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.70480 0.00021 0.00000 -0.11508 -0.11331 -1.81811 D23 -1.83285 -0.00009 0.00000 -0.01953 -0.01937 -1.85223 D24 1.70480 -0.00021 0.00000 0.11508 0.11331 1.81811 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.98481 0.00016 0.00000 0.00697 0.00735 -2.97746 D27 1.18041 -0.00005 0.00000 0.00758 0.00772 1.18813 D28 -0.86664 -0.00024 0.00000 -0.00599 -0.00557 -0.87221 D29 -1.04320 0.00023 0.00000 0.00846 0.00851 -1.03469 D30 3.12202 0.00001 0.00000 0.00907 0.00888 3.13090 D31 1.07498 -0.00018 0.00000 -0.00450 -0.00442 1.07056 D32 1.19383 0.00021 0.00000 0.00444 0.00458 1.19841 D33 -0.92414 0.00000 0.00000 0.00504 0.00495 -0.91919 D34 -2.97118 -0.00019 0.00000 -0.00852 -0.00835 -2.97953 D35 2.98481 -0.00016 0.00000 -0.00697 -0.00735 2.97746 D36 -1.18041 0.00005 0.00000 -0.00758 -0.00772 -1.18813 D37 0.86664 0.00024 0.00000 0.00599 0.00557 0.87221 D38 1.04320 -0.00023 0.00000 -0.00846 -0.00851 1.03469 D39 -3.12202 -0.00001 0.00000 -0.00907 -0.00888 -3.13090 D40 -1.07498 0.00018 0.00000 0.00450 0.00442 -1.07056 D41 -1.19383 -0.00021 0.00000 -0.00444 -0.00458 -1.19841 D42 0.92414 0.00000 0.00000 -0.00504 -0.00495 0.91919 D43 2.97118 0.00019 0.00000 0.00852 0.00835 2.97953 D44 -1.74033 0.00037 0.00000 -0.03187 -0.03181 -1.77214 D45 -0.01972 -0.00002 0.00000 0.00270 0.00236 -0.01737 D46 2.79383 -0.00010 0.00000 -0.09499 -0.09452 2.69931 D47 1.21631 0.00067 0.00000 -0.02693 -0.02677 1.18954 D48 2.93692 0.00027 0.00000 0.00764 0.00739 2.94431 D49 -0.53271 0.00020 0.00000 -0.09005 -0.08948 -0.62220 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.96038 -0.00028 0.00000 -0.00175 -0.00187 -2.96225 D52 2.96038 0.00028 0.00000 0.00175 0.00187 2.96225 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.16282 -0.00060 0.00000 0.01589 0.01575 -1.14707 D55 1.00808 -0.00029 0.00000 0.01036 0.01048 1.01856 D56 3.01620 -0.00035 0.00000 0.01649 0.01670 3.03290 D57 0.51014 -0.00020 0.00000 0.08580 0.08519 0.59534 D58 2.68104 0.00010 0.00000 0.08027 0.07992 2.76096 D59 -1.59403 0.00004 0.00000 0.08641 0.08615 -1.50788 D60 -2.94274 -0.00027 0.00000 -0.00891 -0.00933 -2.95207 D61 -0.77184 0.00003 0.00000 -0.01444 -0.01460 -0.78644 D62 1.23628 -0.00002 0.00000 -0.00831 -0.00838 1.22790 D63 -1.21631 -0.00067 0.00000 0.02693 0.02677 -1.18954 D64 -2.93692 -0.00027 0.00000 -0.00764 -0.00739 -2.94431 D65 0.53271 -0.00020 0.00000 0.09005 0.08948 0.62220 D66 1.74033 -0.00037 0.00000 0.03187 0.03181 1.77214 D67 0.01972 0.00002 0.00000 -0.00270 -0.00236 0.01737 D68 -2.79383 0.00010 0.00000 0.09499 0.09452 -2.69931 D69 -1.00808 0.00029 0.00000 -0.01036 -0.01048 -1.01856 D70 -3.01620 0.00035 0.00000 -0.01649 -0.01670 -3.03290 D71 1.16282 0.00060 0.00000 -0.01589 -0.01575 1.14707 D72 -2.68104 -0.00010 0.00000 -0.08027 -0.07992 -2.76096 D73 1.59403 -0.00004 0.00000 -0.08641 -0.08615 1.50788 D74 -0.51014 0.00020 0.00000 -0.08580 -0.08519 -0.59534 D75 0.77184 -0.00003 0.00000 0.01444 0.01460 0.78644 D76 -1.23628 0.00002 0.00000 0.00831 0.00838 -1.22790 D77 2.94274 0.00027 0.00000 0.00891 0.00933 2.95207 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.17466 -0.00018 0.00000 0.00729 0.00718 -2.16748 D80 2.08389 -0.00013 0.00000 0.00142 0.00121 2.08511 D81 2.17466 0.00018 0.00000 -0.00729 -0.00718 2.16748 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.02463 0.00004 0.00000 -0.00588 -0.00597 -2.03060 D84 -2.08389 0.00013 0.00000 -0.00142 -0.00121 -2.08511 D85 2.02463 -0.00004 0.00000 0.00588 0.00597 2.03060 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.015530 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.109054 0.001800 NO RMS Displacement 0.029832 0.001200 NO Predicted change in Energy= 3.269399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234635 -1.422002 1.139362 2 8 0 0.280671 -2.072236 0.000000 3 6 0 -0.234635 -1.422002 -1.139362 4 6 0 -1.096503 -0.289765 -0.704728 5 6 0 -1.096503 -0.289765 0.704728 6 1 0 -1.917872 0.049225 -1.340571 7 1 0 -1.917872 0.049225 1.340571 8 8 0 0.099695 -1.884738 -2.218257 9 8 0 0.099695 -1.884738 2.218257 10 6 0 -0.658642 2.306741 -0.698497 11 6 0 0.127863 1.359051 -1.351825 12 1 0 -1.384251 2.916341 -1.255994 13 1 0 0.021291 1.195929 -2.436736 14 6 0 -0.658642 2.306741 0.698497 15 6 0 0.127863 1.359051 1.351825 16 1 0 -1.384251 2.916341 1.255994 17 1 0 0.021291 1.195929 2.436736 18 6 0 1.438236 0.965799 0.761209 19 1 0 1.755188 -0.040518 1.148431 20 1 0 2.205946 1.702709 1.129767 21 6 0 1.438236 0.965799 -0.761209 22 1 0 1.755188 -0.040518 -1.148431 23 1 0 2.205946 1.702709 -1.129767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409429 0.000000 3 C 2.278725 1.409429 0.000000 4 C 2.329259 2.360181 1.487845 0.000000 5 C 1.487845 2.360181 2.329259 1.409456 0.000000 6 H 3.338842 3.336363 2.244611 1.092638 2.229980 7 H 2.244611 3.336363 3.338842 2.229980 1.092638 8 O 3.405805 2.233511 1.220620 2.503117 3.538173 9 O 1.220620 2.233511 3.405805 3.538173 2.503117 10 C 4.178640 4.532731 3.778580 2.633174 2.983724 11 C 3.751224 3.691140 2.812615 2.153231 2.906386 12 H 5.087295 5.406976 4.489592 3.265855 3.769131 13 H 4.439318 4.084834 2.932958 2.540984 3.650417 14 C 3.778580 4.532731 4.178640 2.983724 2.633174 15 C 2.812615 3.691140 3.751224 2.906386 2.153231 16 H 4.489592 5.406976 5.087295 3.769131 3.265855 17 H 2.932958 4.084834 4.439318 3.650417 2.540984 18 C 2.939914 3.339020 3.480268 3.185956 2.829228 19 H 2.422391 2.760612 3.331951 3.410053 2.896746 20 H 3.964890 4.385576 4.568283 4.271007 3.880307 21 C 3.480268 3.339020 2.939914 2.829228 3.185956 22 H 3.331951 2.760612 2.422391 2.896746 3.410053 23 H 4.568283 4.385576 3.964890 3.880307 4.271007 6 7 8 9 10 6 H 0.000000 7 H 2.681142 0.000000 8 O 2.929355 4.525046 0.000000 9 O 4.525046 2.929355 4.436513 0.000000 10 C 2.663512 3.292391 4.522526 5.162463 0.000000 11 C 2.429157 3.626248 3.357628 4.823738 1.394111 12 H 2.917577 3.904773 5.116483 6.109245 1.099511 13 H 2.505366 4.398105 3.089399 5.582617 2.172024 14 C 3.292391 2.663512 5.162463 4.522526 1.396994 15 C 3.626248 2.429157 4.823738 3.357628 2.391763 16 H 3.904773 2.917577 6.109245 5.116483 2.172132 17 H 4.398105 2.505366 5.582617 3.089399 3.394981 18 C 4.064609 3.526929 4.335259 3.469905 2.885441 19 H 4.437855 3.679176 4.180477 2.699320 3.840227 20 H 5.083548 4.447957 5.339975 4.300102 3.451561 21 C 3.526929 4.064609 3.469905 4.335259 2.489771 22 H 3.679176 4.437855 2.699320 4.180477 3.396857 23 H 4.447957 5.083548 4.300102 5.339975 2.959175 11 12 13 14 15 11 C 0.000000 12 H 2.172746 0.000000 13 H 1.102269 2.515853 0.000000 14 C 2.391763 2.172132 3.394981 0.000000 15 C 2.703651 3.392988 3.793569 1.394111 0.000000 16 H 3.392988 2.511989 4.309481 1.099511 2.172746 17 H 3.793569 4.309481 4.873472 2.172024 1.102269 18 C 2.517268 3.979970 3.505360 2.489771 1.490152 19 H 3.295187 4.937646 4.169967 3.396857 2.156003 20 H 3.254970 4.478200 4.213014 2.959175 2.117980 21 C 1.490152 3.466390 2.206373 2.885441 2.517268 22 H 2.156003 4.314007 2.488961 3.840227 3.295187 23 H 2.117980 3.791880 2.595710 3.451561 3.254970 16 17 18 19 20 16 H 0.000000 17 H 2.515853 0.000000 18 C 3.466390 2.206373 0.000000 19 H 4.314007 2.488961 1.123865 0.000000 20 H 3.791880 2.595710 1.126166 1.800659 0.000000 21 C 3.979970 3.505360 1.522419 2.181710 2.169841 22 H 4.937646 4.169967 2.181710 2.296862 2.903827 23 H 4.478200 4.213014 2.169841 2.903827 2.259534 21 22 23 21 C 0.000000 22 H 1.123865 0.000000 23 H 1.126166 1.800659 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237269 -1.421255 -1.139362 2 8 0 -0.277400 -2.071993 0.000000 3 6 0 0.237269 -1.421255 1.139362 4 6 0 1.098029 -0.288176 0.704728 5 6 0 1.098029 -0.288176 -0.704728 6 1 0 1.919066 0.051617 1.340571 7 1 0 1.919066 0.051617 -1.340571 8 8 0 -0.096609 -1.884318 2.218257 9 8 0 -0.096609 -1.884318 -2.218257 10 6 0 0.657629 2.307901 0.698497 11 6 0 -0.127949 1.359442 1.351825 12 1 0 1.382642 2.918209 1.255994 13 1 0 -0.021217 1.196424 2.436736 14 6 0 0.657629 2.307901 -0.698497 15 6 0 -0.127949 1.359442 -1.351825 16 1 0 1.382642 2.918209 -1.255994 17 1 0 -0.021217 1.196424 -2.436736 18 6 0 -1.437937 0.964908 -0.761209 19 1 0 -1.753904 -0.041718 -1.148431 20 1 0 -2.206367 1.701068 -1.129767 21 6 0 -1.437937 0.964908 0.761209 22 1 0 -1.753904 -0.041718 1.148431 23 1 0 -2.206367 1.701068 1.129767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223368 0.8836894 0.6771180 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8814652389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_berny_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001078 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 30 Cut=1.00D-07 Err=9.36D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.504671529623E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9989 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 0.000179799 -0.000804215 0.000485035 2 8 0.000090948 -0.000101057 0.000000000 3 6 0.000179799 -0.000804215 -0.000485035 4 6 0.001799523 0.002570126 -0.006346084 5 6 0.001799523 0.002570126 0.006346084 6 1 -0.000182644 0.000345725 -0.000317394 7 1 -0.000182644 0.000345725 0.000317394 8 8 0.000095273 0.000114419 -0.000052726 9 8 0.000095273 0.000114419 0.000052726 10 6 -0.003653374 0.002698019 0.005558963 11 6 0.000718951 -0.005285422 -0.001711182 12 1 0.000306215 0.000395332 0.000082454 13 1 0.000157223 0.000205609 -0.000271085 14 6 -0.003653374 0.002698019 -0.005558963 15 6 0.000718951 -0.005285422 0.001711182 16 1 0.000306215 0.000395332 -0.000082454 17 1 0.000157223 0.000205609 0.000271085 18 6 0.000621829 -0.000032944 -0.000149025 19 1 -0.000182402 -0.000048482 -0.000154400 20 1 0.000094132 -0.000107638 0.000043239 21 6 0.000621829 -0.000032944 0.000149025 22 1 -0.000182402 -0.000048482 0.000154400 23 1 0.000094132 -0.000107638 -0.000043239 ------------------------------------------------------------------- Cartesian Forces: Max 0.006346084 RMS 0.001978999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005251134 RMS 0.000861369 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04567 0.00190 0.00350 0.00850 0.01012 Eigenvalues --- 0.01121 0.01213 0.01353 0.01715 0.01780 Eigenvalues --- 0.02227 0.02489 0.02673 0.03094 0.03170 Eigenvalues --- 0.03296 0.03435 0.03464 0.03728 0.03832 Eigenvalues --- 0.03954 0.04467 0.05067 0.05109 0.06648 Eigenvalues --- 0.07252 0.07276 0.07800 0.08067 0.08568 Eigenvalues --- 0.09321 0.11089 0.11092 0.11466 0.12524 Eigenvalues --- 0.13247 0.14152 0.16708 0.17128 0.26165 Eigenvalues --- 0.30800 0.31376 0.31596 0.32253 0.33411 Eigenvalues --- 0.34371 0.35283 0.35326 0.35630 0.36348 Eigenvalues --- 0.37329 0.38044 0.38564 0.39701 0.40943 Eigenvalues --- 0.41741 0.43732 0.50176 0.57645 0.63090 Eigenvalues --- 0.69214 1.17754 1.18728 Eigenvectors required to have negative eigenvalues: R9 R11 D18 D20 D15 1 0.52928 0.52928 -0.16585 0.16585 -0.14277 D7 D4 D12 D49 D65 1 0.14277 0.14036 -0.14036 0.13077 -0.13077 RFO step: Lambda0=5.567176915D-04 Lambda=-4.07067726D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00901116 RMS(Int)= 0.00009402 Iteration 2 RMS(Cart)= 0.00009408 RMS(Int)= 0.00004914 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004914 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66344 0.00075 0.00000 0.00041 0.00038 2.66381 R2 2.81162 0.00065 0.00000 0.00122 0.00123 2.81285 R3 2.30664 0.00003 0.00000 -0.00027 -0.00027 2.30637 R4 2.66344 0.00075 0.00000 0.00041 0.00038 2.66381 R5 2.81162 0.00065 0.00000 0.00122 0.00123 2.81285 R6 2.30664 0.00003 0.00000 -0.00027 -0.00027 2.30637 R7 2.66349 0.00519 0.00000 -0.00025 -0.00030 2.66319 R8 2.06479 0.00043 0.00000 -0.00005 -0.00005 2.06474 R9 4.06902 -0.00311 0.00000 0.04005 0.04003 4.10904 R10 2.06479 0.00043 0.00000 -0.00005 -0.00005 2.06474 R11 4.06902 -0.00311 0.00000 0.04005 0.04003 4.10904 R12 2.63449 0.00525 0.00000 -0.00111 -0.00108 2.63341 R13 2.07777 -0.00002 0.00000 -0.00005 -0.00005 2.07772 R14 2.63994 -0.00295 0.00000 0.00039 0.00045 2.64039 R15 2.08299 0.00022 0.00000 0.00000 0.00000 2.08299 R16 2.81598 0.00069 0.00000 -0.00071 -0.00070 2.81528 R17 2.63449 0.00525 0.00000 -0.00111 -0.00108 2.63341 R18 2.07777 -0.00002 0.00000 -0.00005 -0.00005 2.07772 R19 2.08299 0.00022 0.00000 0.00000 0.00000 2.08299 R20 2.81598 0.00069 0.00000 -0.00071 -0.00070 2.81528 R21 2.12380 -0.00006 0.00000 0.00022 0.00022 2.12402 R22 2.12815 0.00001 0.00000 0.00003 0.00003 2.12817 R23 2.87695 0.00016 0.00000 -0.00062 -0.00061 2.87635 R24 2.12380 -0.00006 0.00000 0.00022 0.00022 2.12402 R25 2.12815 0.00001 0.00000 0.00003 0.00003 2.12817 A1 1.90363 -0.00006 0.00000 -0.00050 -0.00049 1.90314 A2 2.02582 0.00009 0.00000 0.00071 0.00070 2.02652 A3 2.35373 -0.00003 0.00000 -0.00020 -0.00021 2.35352 A4 1.88281 0.00110 0.00000 0.00067 0.00064 1.88345 A5 1.90363 -0.00006 0.00000 -0.00050 -0.00049 1.90314 A6 2.02582 0.00009 0.00000 0.00071 0.00070 2.02652 A7 2.35373 -0.00003 0.00000 -0.00020 -0.00021 2.35352 A8 1.86724 -0.00049 0.00000 0.00023 0.00022 1.86746 A9 2.09619 0.00020 0.00000 0.00499 0.00483 2.10103 A10 1.73711 0.00049 0.00000 0.00272 0.00273 1.73984 A11 2.19190 0.00027 0.00000 0.00835 0.00815 2.20005 A12 1.87604 -0.00019 0.00000 -0.00087 -0.00090 1.87513 A13 1.58579 -0.00019 0.00000 -0.02484 -0.02476 1.56103 A14 1.86724 -0.00049 0.00000 0.00023 0.00022 1.86746 A15 2.09619 0.00020 0.00000 0.00499 0.00483 2.10103 A16 1.73711 0.00049 0.00000 0.00272 0.00273 1.73984 A17 2.19190 0.00027 0.00000 0.00835 0.00815 2.20005 A18 1.87604 -0.00019 0.00000 -0.00087 -0.00090 1.87513 A19 1.58579 -0.00019 0.00000 -0.02484 -0.02476 1.56103 A20 2.10782 0.00018 0.00000 0.00018 0.00018 2.10801 A21 2.05854 -0.00002 0.00000 0.00380 0.00371 2.06225 A22 2.10255 -0.00009 0.00000 -0.00185 -0.00184 2.10070 A23 1.62974 -0.00003 0.00000 -0.01255 -0.01248 1.61725 A24 1.69864 0.00004 0.00000 0.00602 0.00598 1.70461 A25 1.75059 -0.00002 0.00000 -0.01170 -0.01161 1.73898 A26 2.10285 0.00009 0.00000 -0.00003 -0.00002 2.10284 A27 2.08260 -0.00007 0.00000 0.00783 0.00760 2.09020 A28 2.02202 -0.00002 0.00000 -0.00024 -0.00024 2.02178 A29 2.05854 -0.00002 0.00000 0.00380 0.00371 2.06225 A30 2.10255 -0.00009 0.00000 -0.00185 -0.00184 2.10070 A31 2.10782 0.00018 0.00000 0.00018 0.00018 2.10801 A32 1.62974 -0.00003 0.00000 -0.01255 -0.01248 1.61725 A33 1.69864 0.00004 0.00000 0.00602 0.00598 1.70461 A34 1.75059 -0.00002 0.00000 -0.01170 -0.01161 1.73898 A35 2.10285 0.00009 0.00000 -0.00003 -0.00002 2.10284 A36 2.08260 -0.00007 0.00000 0.00783 0.00760 2.09020 A37 2.02202 -0.00002 0.00000 -0.00024 -0.00024 2.02178 A38 1.92595 -0.00014 0.00000 -0.00190 -0.00188 1.92407 A39 1.87241 0.00004 0.00000 0.00024 0.00026 1.87267 A40 1.97833 0.00022 0.00000 0.00353 0.00345 1.98178 A41 1.85553 0.00006 0.00000 -0.00040 -0.00041 1.85512 A42 1.92255 -0.00001 0.00000 -0.00221 -0.00216 1.92039 A43 1.90421 -0.00017 0.00000 0.00060 0.00060 1.90481 A44 1.97833 0.00022 0.00000 0.00353 0.00345 1.98178 A45 1.92595 -0.00014 0.00000 -0.00190 -0.00188 1.92407 A46 1.87241 0.00004 0.00000 0.00024 0.00026 1.87267 A47 1.92255 -0.00001 0.00000 -0.00221 -0.00216 1.92039 A48 1.90421 -0.00017 0.00000 0.00060 0.00060 1.90481 A49 1.85553 0.00006 0.00000 -0.00040 -0.00041 1.85512 D1 -0.01974 0.00002 0.00000 0.00501 0.00501 -0.01473 D2 3.11844 0.00010 0.00000 0.00632 0.00633 3.12477 D3 0.01215 -0.00002 0.00000 -0.00309 -0.00309 0.00906 D4 2.65970 0.00001 0.00000 0.02321 0.02321 2.68290 D5 -1.93755 0.00013 0.00000 -0.00328 -0.00326 -1.94080 D6 -3.12512 -0.00012 0.00000 -0.00475 -0.00476 -3.12988 D7 -0.47758 -0.00008 0.00000 0.02155 0.02154 -0.45604 D8 1.20836 0.00004 0.00000 -0.00495 -0.00493 1.20344 D9 0.01974 -0.00002 0.00000 -0.00501 -0.00501 0.01473 D10 -3.11844 -0.00010 0.00000 -0.00632 -0.00633 -3.12477 D11 -0.01215 0.00002 0.00000 0.00309 0.00309 -0.00906 D12 -2.65970 -0.00001 0.00000 -0.02321 -0.02321 -2.68290 D13 1.93755 -0.00013 0.00000 0.00328 0.00326 1.94080 D14 3.12512 0.00012 0.00000 0.00475 0.00476 3.12988 D15 0.47758 0.00008 0.00000 -0.02155 -0.02154 0.45604 D16 -1.20836 -0.00004 0.00000 0.00495 0.00493 -1.20344 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.61285 0.00001 0.00000 -0.02673 -0.02681 -2.63966 D19 1.85223 0.00027 0.00000 0.00280 0.00280 1.85503 D20 2.61285 -0.00001 0.00000 0.02673 0.02681 2.63966 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.81811 0.00027 0.00000 0.02952 0.02961 -1.78850 D23 -1.85223 -0.00027 0.00000 -0.00280 -0.00280 -1.85503 D24 1.81811 -0.00027 0.00000 -0.02952 -0.02961 1.78850 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97746 0.00031 0.00000 -0.00224 -0.00226 -2.97972 D27 1.18813 0.00021 0.00000 -0.00076 -0.00076 1.18736 D28 -0.87221 0.00022 0.00000 0.00068 0.00070 -0.87152 D29 -1.03469 -0.00009 0.00000 -0.00116 -0.00119 -1.03587 D30 3.13090 -0.00018 0.00000 0.00032 0.00031 3.13121 D31 1.07056 -0.00017 0.00000 0.00176 0.00177 1.07233 D32 1.19841 0.00008 0.00000 -0.00258 -0.00255 1.19585 D33 -0.91919 -0.00002 0.00000 -0.00109 -0.00106 -0.92025 D34 -2.97953 -0.00001 0.00000 0.00034 0.00040 -2.97913 D35 2.97746 -0.00031 0.00000 0.00224 0.00226 2.97972 D36 -1.18813 -0.00021 0.00000 0.00076 0.00076 -1.18736 D37 0.87221 -0.00022 0.00000 -0.00068 -0.00070 0.87152 D38 1.03469 0.00009 0.00000 0.00116 0.00119 1.03587 D39 -3.13090 0.00018 0.00000 -0.00032 -0.00031 -3.13121 D40 -1.07056 0.00017 0.00000 -0.00176 -0.00177 -1.07233 D41 -1.19841 -0.00008 0.00000 0.00258 0.00255 -1.19585 D42 0.91919 0.00002 0.00000 0.00109 0.00106 0.92025 D43 2.97953 0.00001 0.00000 -0.00034 -0.00040 2.97913 D44 -1.77214 -0.00017 0.00000 -0.00563 -0.00563 -1.77777 D45 -0.01737 -0.00014 0.00000 -0.00623 -0.00623 -0.02360 D46 2.69931 -0.00012 0.00000 0.01387 0.01389 2.71320 D47 1.18954 0.00025 0.00000 0.00744 0.00748 1.19701 D48 2.94431 0.00028 0.00000 0.00684 0.00688 2.95119 D49 -0.62220 0.00030 0.00000 0.02694 0.02699 -0.59520 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.96225 -0.00045 0.00000 -0.01325 -0.01326 -2.97551 D52 2.96225 0.00045 0.00000 0.01325 0.01326 2.97551 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.14707 -0.00014 0.00000 -0.00612 -0.00614 -1.15321 D55 1.01856 -0.00010 0.00000 -0.00788 -0.00789 1.01067 D56 3.03290 -0.00009 0.00000 -0.00921 -0.00920 3.02370 D57 0.59534 -0.00021 0.00000 -0.02578 -0.02582 0.56951 D58 2.76096 -0.00017 0.00000 -0.02754 -0.02757 2.73339 D59 -1.50788 -0.00016 0.00000 -0.02887 -0.02889 -1.53677 D60 -2.95207 -0.00017 0.00000 -0.00665 -0.00667 -2.95874 D61 -0.78644 -0.00013 0.00000 -0.00841 -0.00842 -0.79486 D62 1.22790 -0.00011 0.00000 -0.00974 -0.00973 1.21816 D63 -1.18954 -0.00025 0.00000 -0.00744 -0.00748 -1.19701 D64 -2.94431 -0.00028 0.00000 -0.00684 -0.00688 -2.95119 D65 0.62220 -0.00030 0.00000 -0.02694 -0.02699 0.59520 D66 1.77214 0.00017 0.00000 0.00563 0.00563 1.77777 D67 0.01737 0.00014 0.00000 0.00623 0.00623 0.02360 D68 -2.69931 0.00012 0.00000 -0.01387 -0.01389 -2.71320 D69 -1.01856 0.00010 0.00000 0.00788 0.00789 -1.01067 D70 -3.03290 0.00009 0.00000 0.00921 0.00920 -3.02370 D71 1.14707 0.00014 0.00000 0.00612 0.00614 1.15321 D72 -2.76096 0.00017 0.00000 0.02754 0.02757 -2.73339 D73 1.50788 0.00016 0.00000 0.02887 0.02889 1.53677 D74 -0.59534 0.00021 0.00000 0.02578 0.02582 -0.56951 D75 0.78644 0.00013 0.00000 0.00841 0.00842 0.79486 D76 -1.22790 0.00011 0.00000 0.00974 0.00973 -1.21816 D77 2.95207 0.00017 0.00000 0.00665 0.00667 2.95874 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.16748 0.00003 0.00000 0.00160 0.00160 -2.16588 D80 2.08511 0.00007 0.00000 0.00299 0.00297 2.08808 D81 2.16748 -0.00003 0.00000 -0.00160 -0.00160 2.16588 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.03060 0.00004 0.00000 0.00138 0.00137 -2.02923 D84 -2.08511 -0.00007 0.00000 -0.00299 -0.00297 -2.08808 D85 2.03060 -0.00004 0.00000 -0.00138 -0.00137 2.02923 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005251 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.035630 0.001800 NO RMS Displacement 0.009008 0.001200 NO Predicted change in Energy= 7.679063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235363 -1.429763 1.139789 2 8 0 0.276892 -2.082092 0.000000 3 6 0 -0.235363 -1.429763 -1.139789 4 6 0 -1.098116 -0.297538 -0.704649 5 6 0 -1.098116 -0.297538 0.704649 6 1 0 -1.905499 0.060819 -1.347697 7 1 0 -1.905499 0.060819 1.347697 8 8 0 0.102143 -1.889402 -2.218855 9 8 0 0.102143 -1.889402 2.218855 10 6 0 -0.667834 2.303670 -0.698616 11 6 0 0.133142 1.372043 -1.356239 12 1 0 -1.396738 2.910894 -1.254351 13 1 0 0.031262 1.214784 -2.442467 14 6 0 -0.667834 2.303670 0.698616 15 6 0 0.133142 1.372043 1.356239 16 1 0 -1.396738 2.910894 1.254351 17 1 0 0.031262 1.214784 2.442467 18 6 0 1.437484 0.967206 0.761049 19 1 0 1.743631 -0.043439 1.146028 20 1 0 2.214094 1.694425 1.130251 21 6 0 1.437484 0.967206 -0.761049 22 1 0 1.743631 -0.043439 -1.146028 23 1 0 2.214094 1.694425 -1.130251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409630 0.000000 3 C 2.279578 1.409630 0.000000 4 C 2.329856 2.360468 1.488496 0.000000 5 C 1.488496 2.360468 2.329856 1.409299 0.000000 6 H 3.346458 3.342333 2.248203 1.092611 2.234372 7 H 2.248203 3.342333 3.346458 2.234372 1.092611 8 O 3.406709 2.234051 1.220476 2.503492 3.538577 9 O 1.220476 2.234051 3.406709 3.538577 2.503492 10 C 4.183931 4.540427 3.784201 2.636562 2.986734 11 C 3.770420 3.713636 2.834213 2.174412 2.924168 12 H 5.091365 5.413348 4.494799 3.268851 3.771060 13 H 4.460636 4.110397 2.960014 2.565662 3.669735 14 C 3.784201 4.540427 4.183931 2.986734 2.636562 15 C 2.834213 3.713636 3.770420 2.924168 2.174412 16 H 4.494799 5.413348 5.091365 3.771060 3.268851 17 H 2.960014 4.110397 4.460636 3.669735 2.565662 18 C 2.947426 3.350281 3.486698 3.190160 2.834083 19 H 2.416268 2.760581 3.326149 3.400750 2.887024 20 H 3.969947 4.392300 4.573125 4.278494 3.888418 21 C 3.486698 3.350281 2.947426 2.834083 3.190160 22 H 3.326149 2.760581 2.416268 2.887024 3.400750 23 H 4.573125 4.392300 3.969947 3.888418 4.278494 6 7 8 9 10 6 H 0.000000 7 H 2.695395 0.000000 8 O 2.931366 4.533684 0.000000 9 O 4.533684 2.931366 4.437710 0.000000 10 C 2.642631 3.278657 4.526129 5.165884 0.000000 11 C 2.423931 3.631341 3.373736 4.839347 1.393541 12 H 2.896632 3.892610 5.120523 6.111681 1.099483 13 H 2.506232 4.409992 3.113036 5.600797 2.171503 14 C 3.278657 2.642631 5.165884 4.526129 1.397233 15 C 3.631341 2.423931 4.839347 3.373736 2.394143 16 H 3.892610 2.896632 6.111681 5.120523 2.171198 17 H 4.409992 2.506232 5.600797 3.113036 3.397178 18 C 4.055106 3.513009 4.338568 3.473981 2.889485 19 H 4.421051 3.656186 4.174266 2.693144 3.837551 20 H 5.077396 4.437004 5.340475 4.299909 3.467196 21 C 3.513009 4.055106 3.473981 4.338568 2.494473 22 H 3.656186 4.421051 2.693144 4.174266 3.394740 23 H 4.437004 5.077396 4.299909 5.340475 2.977079 11 12 13 14 15 11 C 0.000000 12 H 2.172320 0.000000 13 H 1.102272 2.515471 0.000000 14 C 2.394143 2.171198 3.397178 0.000000 15 C 2.712477 3.394668 3.803325 1.393541 0.000000 16 H 3.394668 2.508701 4.310735 1.099483 2.172320 17 H 3.803325 4.310735 4.884935 2.171503 1.102272 18 C 2.519545 3.984040 3.507317 2.494473 1.489782 19 H 3.295239 4.934756 4.170447 3.394740 2.154403 20 H 3.258362 4.494912 4.214158 2.977079 2.117867 21 C 1.489782 3.471899 2.205884 2.889485 2.519545 22 H 2.154403 4.312973 2.489194 3.837551 3.295239 23 H 2.117867 3.812257 2.591664 3.467196 3.258362 16 17 18 19 20 16 H 0.000000 17 H 2.515471 0.000000 18 C 3.471899 2.205884 0.000000 19 H 4.312973 2.489194 1.123983 0.000000 20 H 3.812257 2.591664 1.126180 1.800488 0.000000 21 C 3.984040 3.507317 1.522098 2.179925 2.170020 22 H 4.934756 4.170447 2.179925 2.292055 2.902233 23 H 4.494912 4.214158 2.170020 2.902233 2.260503 21 22 23 21 C 0.000000 22 H 1.123983 0.000000 23 H 1.126180 1.800488 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238179 -1.427000 -1.139789 2 8 0 -0.273053 -2.080130 0.000000 3 6 0 0.238179 -1.427000 1.139789 4 6 0 1.099158 -0.293426 0.704649 5 6 0 1.099158 -0.293426 -0.704649 6 1 0 1.905980 0.066196 1.347697 7 1 0 1.905980 0.066196 -1.347697 8 8 0 -0.098606 -1.887167 2.218855 9 8 0 -0.098606 -1.887167 -2.218855 10 6 0 0.664804 2.307105 0.698616 11 6 0 -0.134712 1.374225 1.356239 12 1 0 1.392756 2.915470 1.254351 13 1 0 -0.032586 1.217125 2.442467 14 6 0 0.664804 2.307105 -0.698616 15 6 0 -0.134712 1.374225 -1.356239 16 1 0 1.392756 2.915470 -1.254351 17 1 0 -0.032586 1.217125 -2.442467 18 6 0 -1.438419 0.967346 -0.761049 19 1 0 -1.742983 -0.043777 -1.146028 20 1 0 -2.216167 1.693348 -1.130251 21 6 0 -1.438419 0.967346 0.761049 22 1 0 -1.742983 -0.043777 1.146028 23 1 0 -2.216167 1.693348 1.130251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200274 0.8795779 0.6745626 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4506931847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_berny_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000149 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=1.94D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.504251332123E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9989 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 0.000084138 0.000285555 -0.000074520 2 8 -0.000009198 0.000020766 0.000000000 3 6 0.000084138 0.000285555 0.000074520 4 6 -0.000599753 -0.000815880 0.000556450 5 6 -0.000599753 -0.000815880 -0.000556450 6 1 0.000123612 0.000125475 0.000021686 7 1 0.000123612 0.000125475 -0.000021686 8 8 -0.000030554 -0.000044474 -0.000017673 9 8 -0.000030554 -0.000044474 0.000017673 10 6 0.000267413 -0.000144261 -0.000634122 11 6 0.000427826 0.000784695 -0.000049079 12 1 -0.000096405 -0.000071632 -0.000001577 13 1 -0.000066649 -0.000119181 0.000063313 14 6 0.000267413 -0.000144261 0.000634122 15 6 0.000427826 0.000784695 0.000049079 16 1 -0.000096405 -0.000071632 0.000001577 17 1 -0.000066649 -0.000119181 -0.000063313 18 6 -0.000124223 0.000003307 -0.000029309 19 1 0.000013622 -0.000009010 0.000000545 20 1 0.000005571 -0.000004978 0.000023730 21 6 -0.000124223 0.000003307 0.000029309 22 1 0.000013622 -0.000009010 -0.000000545 23 1 0.000005571 -0.000004978 -0.000023730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815880 RMS 0.000285598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627582 RMS 0.000101993 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05598 0.00190 0.00350 0.00856 0.01013 Eigenvalues --- 0.01121 0.01297 0.01353 0.01716 0.01888 Eigenvalues --- 0.02237 0.02489 0.02707 0.03093 0.03172 Eigenvalues --- 0.03297 0.03437 0.03464 0.03729 0.03833 Eigenvalues --- 0.03956 0.04475 0.05074 0.05116 0.06651 Eigenvalues --- 0.07276 0.07411 0.07808 0.08067 0.08594 Eigenvalues --- 0.09326 0.11087 0.11091 0.11468 0.12551 Eigenvalues --- 0.13259 0.14155 0.16709 0.17134 0.26174 Eigenvalues --- 0.30802 0.31376 0.31597 0.32255 0.33411 Eigenvalues --- 0.34378 0.35283 0.35327 0.35630 0.36349 Eigenvalues --- 0.37329 0.38047 0.38564 0.39703 0.40948 Eigenvalues --- 0.41777 0.43736 0.50187 0.57661 0.63094 Eigenvalues --- 0.69236 1.17754 1.18728 Eigenvectors required to have negative eigenvalues: R9 R11 D18 D20 D15 1 0.53221 0.53221 -0.16672 0.16672 -0.14031 D7 D4 D12 D49 D65 1 0.14031 0.13882 -0.13882 0.12893 -0.12893 RFO step: Lambda0=1.810454691D-05 Lambda=-6.85206659D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192594 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66381 -0.00007 0.00000 0.00002 0.00002 2.66384 R2 2.81285 -0.00016 0.00000 -0.00055 -0.00055 2.81230 R3 2.30637 0.00002 0.00000 0.00011 0.00011 2.30648 R4 2.66381 -0.00007 0.00000 0.00002 0.00002 2.66384 R5 2.81285 -0.00016 0.00000 -0.00055 -0.00055 2.81230 R6 2.30637 0.00002 0.00000 0.00011 0.00011 2.30648 R7 2.66319 -0.00040 0.00000 0.00141 0.00141 2.66460 R8 2.06474 -0.00006 0.00000 -0.00003 -0.00003 2.06470 R9 4.10904 0.00063 0.00000 -0.00793 -0.00793 4.10111 R10 2.06474 -0.00006 0.00000 -0.00003 -0.00003 2.06470 R11 4.10904 0.00063 0.00000 -0.00793 -0.00793 4.10111 R12 2.63341 -0.00033 0.00000 0.00147 0.00147 2.63488 R13 2.07772 0.00003 0.00000 0.00001 0.00001 2.07773 R14 2.64039 0.00044 0.00000 -0.00088 -0.00088 2.63951 R15 2.08299 -0.00004 0.00000 -0.00004 -0.00004 2.08295 R16 2.81528 -0.00008 0.00000 0.00000 0.00000 2.81528 R17 2.63341 -0.00033 0.00000 0.00147 0.00147 2.63488 R18 2.07772 0.00003 0.00000 0.00001 0.00001 2.07773 R19 2.08299 -0.00004 0.00000 -0.00004 -0.00004 2.08295 R20 2.81528 -0.00008 0.00000 0.00000 0.00000 2.81528 R21 2.12402 0.00001 0.00000 0.00005 0.00005 2.12407 R22 2.12817 0.00001 0.00000 -0.00002 -0.00002 2.12815 R23 2.87635 0.00001 0.00000 -0.00001 -0.00001 2.87634 R24 2.12402 0.00001 0.00000 0.00005 0.00005 2.12407 R25 2.12817 0.00001 0.00000 -0.00002 -0.00002 2.12815 A1 1.90314 0.00000 0.00000 0.00014 0.00014 1.90328 A2 2.02652 -0.00001 0.00000 -0.00020 -0.00020 2.02632 A3 2.35352 0.00001 0.00000 0.00007 0.00007 2.35359 A4 1.88345 -0.00009 0.00000 0.00006 0.00006 1.88351 A5 1.90314 0.00000 0.00000 0.00014 0.00014 1.90328 A6 2.02652 -0.00001 0.00000 -0.00020 -0.00020 2.02632 A7 2.35352 0.00001 0.00000 0.00007 0.00007 2.35359 A8 1.86746 0.00004 0.00000 -0.00018 -0.00018 1.86729 A9 2.10103 0.00001 0.00000 0.00037 0.00037 2.10139 A10 1.73984 -0.00012 0.00000 -0.00184 -0.00184 1.73801 A11 2.20005 0.00000 0.00000 -0.00145 -0.00146 2.19859 A12 1.87513 0.00000 0.00000 0.00005 0.00005 1.87518 A13 1.56103 0.00000 0.00000 0.00388 0.00388 1.56491 A14 1.86746 0.00004 0.00000 -0.00018 -0.00018 1.86729 A15 2.10103 0.00001 0.00000 0.00037 0.00037 2.10139 A16 1.73984 -0.00012 0.00000 -0.00184 -0.00184 1.73801 A17 2.20005 0.00000 0.00000 -0.00145 -0.00146 2.19859 A18 1.87513 0.00000 0.00000 0.00005 0.00005 1.87518 A19 1.56103 0.00000 0.00000 0.00388 0.00388 1.56491 A20 2.10801 0.00001 0.00000 -0.00019 -0.00019 2.10782 A21 2.06225 -0.00003 0.00000 -0.00075 -0.00075 2.06150 A22 2.10070 0.00001 0.00000 0.00058 0.00058 2.10128 A23 1.61725 -0.00002 0.00000 0.00136 0.00136 1.61862 A24 1.70461 -0.00006 0.00000 -0.00214 -0.00214 1.70247 A25 1.73898 0.00001 0.00000 0.00305 0.00305 1.74203 A26 2.10284 -0.00001 0.00000 0.00003 0.00003 2.10287 A27 2.09020 0.00002 0.00000 -0.00125 -0.00125 2.08895 A28 2.02178 0.00002 0.00000 0.00032 0.00032 2.02210 A29 2.06225 -0.00003 0.00000 -0.00075 -0.00075 2.06150 A30 2.10070 0.00001 0.00000 0.00058 0.00058 2.10128 A31 2.10801 0.00001 0.00000 -0.00019 -0.00019 2.10782 A32 1.61725 -0.00002 0.00000 0.00136 0.00136 1.61862 A33 1.70461 -0.00006 0.00000 -0.00214 -0.00214 1.70247 A34 1.73898 0.00001 0.00000 0.00305 0.00305 1.74203 A35 2.10284 -0.00001 0.00000 0.00003 0.00003 2.10287 A36 2.09020 0.00002 0.00000 -0.00125 -0.00125 2.08895 A37 2.02178 0.00002 0.00000 0.00032 0.00032 2.02210 A38 1.92407 0.00001 0.00000 0.00012 0.00012 1.92420 A39 1.87267 -0.00001 0.00000 0.00028 0.00028 1.87295 A40 1.98178 0.00001 0.00000 -0.00057 -0.00057 1.98121 A41 1.85512 -0.00001 0.00000 -0.00005 -0.00005 1.85507 A42 1.92039 -0.00003 0.00000 0.00000 0.00000 1.92039 A43 1.90481 0.00003 0.00000 0.00026 0.00026 1.90507 A44 1.98178 0.00001 0.00000 -0.00057 -0.00057 1.98121 A45 1.92407 0.00001 0.00000 0.00012 0.00012 1.92420 A46 1.87267 -0.00001 0.00000 0.00028 0.00028 1.87295 A47 1.92039 -0.00003 0.00000 0.00000 0.00000 1.92039 A48 1.90481 0.00003 0.00000 0.00026 0.00026 1.90507 A49 1.85512 -0.00001 0.00000 -0.00005 -0.00005 1.85507 D1 -0.01473 0.00003 0.00000 -0.00100 -0.00100 -0.01573 D2 3.12477 0.00002 0.00000 -0.00114 -0.00114 3.12363 D3 0.00906 -0.00002 0.00000 0.00061 0.00061 0.00968 D4 2.68290 0.00008 0.00000 -0.00221 -0.00221 2.68069 D5 -1.94080 0.00001 0.00000 0.00134 0.00134 -1.93946 D6 -3.12988 -0.00001 0.00000 0.00080 0.00080 -3.12908 D7 -0.45604 0.00009 0.00000 -0.00203 -0.00203 -0.45807 D8 1.20344 0.00002 0.00000 0.00153 0.00153 1.20497 D9 0.01473 -0.00003 0.00000 0.00100 0.00100 0.01573 D10 -3.12477 -0.00002 0.00000 0.00114 0.00114 -3.12363 D11 -0.00906 0.00002 0.00000 -0.00061 -0.00061 -0.00968 D12 -2.68290 -0.00008 0.00000 0.00221 0.00221 -2.68069 D13 1.94080 -0.00001 0.00000 -0.00134 -0.00134 1.93946 D14 3.12988 0.00001 0.00000 -0.00080 -0.00080 3.12908 D15 0.45604 -0.00009 0.00000 0.00203 0.00203 0.45807 D16 -1.20344 -0.00002 0.00000 -0.00153 -0.00153 -1.20497 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.63966 -0.00011 0.00000 0.00237 0.00237 -2.63729 D19 1.85503 -0.00011 0.00000 -0.00212 -0.00212 1.85290 D20 2.63966 0.00011 0.00000 -0.00237 -0.00237 2.63729 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.78850 0.00000 0.00000 -0.00449 -0.00449 -1.79299 D23 -1.85503 0.00011 0.00000 0.00212 0.00212 -1.85290 D24 1.78850 0.00000 0.00000 0.00449 0.00449 1.79299 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97972 -0.00004 0.00000 0.00066 0.00066 -2.97906 D27 1.18736 -0.00001 0.00000 0.00067 0.00067 1.18803 D28 -0.87152 -0.00002 0.00000 0.00016 0.00016 -0.87135 D29 -1.03587 -0.00004 0.00000 -0.00026 -0.00026 -1.03613 D30 3.13121 -0.00001 0.00000 -0.00025 -0.00025 3.13096 D31 1.07233 -0.00002 0.00000 -0.00076 -0.00076 1.07157 D32 1.19585 -0.00004 0.00000 -0.00029 -0.00029 1.19556 D33 -0.92025 -0.00001 0.00000 -0.00029 -0.00029 -0.92054 D34 -2.97913 -0.00002 0.00000 -0.00079 -0.00079 -2.97992 D35 2.97972 0.00004 0.00000 -0.00066 -0.00066 2.97906 D36 -1.18736 0.00001 0.00000 -0.00067 -0.00067 -1.18803 D37 0.87152 0.00002 0.00000 -0.00016 -0.00016 0.87135 D38 1.03587 0.00004 0.00000 0.00026 0.00026 1.03613 D39 -3.13121 0.00001 0.00000 0.00025 0.00025 -3.13096 D40 -1.07233 0.00002 0.00000 0.00076 0.00076 -1.07157 D41 -1.19585 0.00004 0.00000 0.00029 0.00029 -1.19556 D42 0.92025 0.00001 0.00000 0.00029 0.00029 0.92054 D43 2.97913 0.00002 0.00000 0.00079 0.00079 2.97992 D44 -1.77777 0.00008 0.00000 0.00167 0.00167 -1.77610 D45 -0.02360 0.00000 0.00000 -0.00001 -0.00001 -0.02360 D46 2.71320 0.00007 0.00000 -0.00247 -0.00247 2.71073 D47 1.19701 0.00002 0.00000 -0.00067 -0.00067 1.19635 D48 2.95119 -0.00007 0.00000 -0.00235 -0.00234 2.94884 D49 -0.59520 0.00001 0.00000 -0.00481 -0.00481 -0.60001 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.97551 0.00006 0.00000 0.00241 0.00241 -2.97310 D52 2.97551 -0.00006 0.00000 -0.00241 -0.00241 2.97310 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.15321 0.00002 0.00000 0.00152 0.00152 -1.15169 D55 1.01067 -0.00001 0.00000 0.00120 0.00120 1.01187 D56 3.02370 -0.00002 0.00000 0.00136 0.00136 3.02505 D57 0.56951 0.00000 0.00000 0.00465 0.00465 0.57416 D58 2.73339 -0.00002 0.00000 0.00432 0.00432 2.73771 D59 -1.53677 -0.00003 0.00000 0.00448 0.00448 -1.53229 D60 -2.95874 0.00007 0.00000 0.00225 0.00225 -2.95649 D61 -0.79486 0.00005 0.00000 0.00192 0.00192 -0.79294 D62 1.21816 0.00004 0.00000 0.00208 0.00208 1.22025 D63 -1.19701 -0.00002 0.00000 0.00067 0.00067 -1.19635 D64 -2.95119 0.00007 0.00000 0.00235 0.00234 -2.94884 D65 0.59520 -0.00001 0.00000 0.00481 0.00481 0.60001 D66 1.77777 -0.00008 0.00000 -0.00167 -0.00167 1.77610 D67 0.02360 0.00000 0.00000 0.00001 0.00001 0.02360 D68 -2.71320 -0.00007 0.00000 0.00247 0.00247 -2.71073 D69 -1.01067 0.00001 0.00000 -0.00120 -0.00120 -1.01187 D70 -3.02370 0.00002 0.00000 -0.00136 -0.00136 -3.02505 D71 1.15321 -0.00002 0.00000 -0.00152 -0.00152 1.15169 D72 -2.73339 0.00002 0.00000 -0.00432 -0.00432 -2.73771 D73 1.53677 0.00003 0.00000 -0.00448 -0.00448 1.53229 D74 -0.56951 0.00000 0.00000 -0.00465 -0.00465 -0.57416 D75 0.79486 -0.00005 0.00000 -0.00192 -0.00192 0.79294 D76 -1.21816 -0.00004 0.00000 -0.00208 -0.00208 -1.22025 D77 2.95874 -0.00007 0.00000 -0.00225 -0.00225 2.95649 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.16588 0.00000 0.00000 0.00026 0.00026 -2.16562 D80 2.08808 0.00001 0.00000 0.00017 0.00017 2.08825 D81 2.16588 0.00000 0.00000 -0.00026 -0.00026 2.16562 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.02923 0.00000 0.00000 -0.00009 -0.00009 -2.02932 D84 -2.08808 -0.00001 0.00000 -0.00017 -0.00017 -2.08825 D85 2.02923 0.00000 0.00000 0.00009 0.00009 2.02932 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.009553 0.001800 NO RMS Displacement 0.001926 0.001200 NO Predicted change in Energy= 5.629236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235076 -1.427149 1.139825 2 8 0 0.278322 -2.078544 0.000000 3 6 0 -0.235076 -1.427149 -1.139825 4 6 0 -1.098603 -0.295770 -0.705022 5 6 0 -1.098603 -0.295770 0.705022 6 1 0 -1.907959 0.060406 -1.346771 7 1 0 -1.907959 0.060406 1.346771 8 8 0 0.102422 -1.887171 -2.218796 9 8 0 0.102422 -1.887171 2.218796 10 6 0 -0.666763 2.303599 -0.698385 11 6 0 0.132475 1.368928 -1.355453 12 1 0 -1.395253 2.910824 -1.254674 13 1 0 0.029199 1.209728 -2.441246 14 6 0 -0.666763 2.303599 0.698385 15 6 0 0.132475 1.368928 1.355453 16 1 0 -1.395253 2.910824 1.254674 17 1 0 0.029199 1.209728 2.441246 18 6 0 1.437974 0.966677 0.761047 19 1 0 1.745947 -0.043436 1.146036 20 1 0 2.213130 1.695290 1.130522 21 6 0 1.437974 0.966677 -0.761047 22 1 0 1.745947 -0.043436 -1.146036 23 1 0 2.213130 1.695290 -1.130522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409643 0.000000 3 C 2.279649 1.409643 0.000000 4 C 2.330055 2.360352 1.488204 0.000000 5 C 1.488204 2.360352 2.330055 1.410045 0.000000 6 H 3.345821 3.341964 2.248151 1.092593 2.234228 7 H 2.248151 3.341964 3.345821 2.234228 1.092593 8 O 3.406738 2.233970 1.220535 2.503304 3.538889 9 O 1.220535 2.233970 3.406738 3.538889 2.503304 10 C 4.181369 4.536971 3.781495 2.635005 2.985424 11 C 3.765574 3.707234 2.828363 2.170215 2.921016 12 H 5.088973 5.410070 4.491905 3.266859 3.769703 13 H 4.455000 4.102984 2.952399 2.559870 3.665715 14 C 3.781495 4.536971 4.181369 2.985424 2.635005 15 C 2.828363 3.707234 3.765574 2.921016 2.170215 16 H 4.491905 5.410070 5.088973 3.769703 3.266859 17 H 2.952399 4.102984 4.455000 3.665715 2.559870 18 C 2.944991 3.346245 3.484654 3.190197 2.833926 19 H 2.416434 2.758439 3.326300 3.403169 2.889573 20 H 3.967798 4.389007 4.571412 4.277981 3.887538 21 C 3.484654 3.346245 2.944991 2.833926 3.190197 22 H 3.326300 2.758439 2.416434 2.889573 3.403169 23 H 4.571412 4.389007 3.967798 3.887538 4.277981 6 7 8 9 10 6 H 0.000000 7 H 2.693543 0.000000 8 O 2.931743 4.532986 0.000000 9 O 4.532986 2.931743 4.437593 0.000000 10 C 2.644407 3.279504 4.523920 5.163734 0.000000 11 C 2.423979 3.630099 3.368746 4.835116 1.394320 12 H 2.897625 3.892977 5.117941 6.109729 1.099490 13 H 2.504276 4.407107 3.105742 5.595725 2.172207 14 C 3.279504 2.644407 5.163734 4.523920 1.396769 15 C 3.630099 2.423979 4.835116 3.368746 2.393875 16 H 3.892977 2.897625 6.109729 5.117941 2.171142 17 H 4.407107 2.504276 5.595725 3.105742 3.396792 18 C 4.057030 3.515632 4.336775 3.471770 2.889156 19 H 4.424466 3.660889 4.174042 2.692833 3.838181 20 H 5.078701 4.438804 5.339199 4.298076 3.465361 21 C 3.515632 4.057030 3.471770 4.336775 2.494234 22 H 3.660889 4.424466 2.692833 4.174042 3.395606 23 H 4.438804 5.078701 4.298076 5.339199 2.974990 11 12 13 14 15 11 C 0.000000 12 H 2.172913 0.000000 13 H 1.102251 2.516097 0.000000 14 C 2.393875 2.171142 3.396792 0.000000 15 C 2.710906 3.394725 3.801438 1.394320 0.000000 16 H 3.394725 2.509349 4.310756 1.099490 2.172913 17 H 3.801438 4.310756 4.882492 2.172207 1.102251 18 C 2.519069 3.983719 3.506907 2.494234 1.489783 19 H 3.294771 4.935403 4.169680 3.395606 2.154512 20 H 3.258176 4.493007 4.214600 2.974990 2.118073 21 C 1.489783 3.471390 2.206080 2.889156 2.519069 22 H 2.154512 4.313536 2.489019 3.838181 3.294771 23 H 2.118073 3.809641 2.592937 3.465361 3.258176 16 17 18 19 20 16 H 0.000000 17 H 2.516097 0.000000 18 C 3.471390 2.206080 0.000000 19 H 4.313536 2.489019 1.124008 0.000000 20 H 3.809641 2.592937 1.126168 1.800463 0.000000 21 C 3.983719 3.506907 1.522094 2.179941 2.170202 22 H 4.935403 4.169680 2.179941 2.292072 2.902438 23 H 4.493007 4.214600 2.170202 2.902438 2.261045 21 22 23 21 C 0.000000 22 H 1.124008 0.000000 23 H 1.126168 1.800463 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238449 -1.424998 -1.139825 2 8 0 -0.273774 -2.077317 0.000000 3 6 0 0.238449 -1.424998 1.139825 4 6 0 1.099935 -0.292064 0.705022 5 6 0 1.099935 -0.292064 -0.705022 6 1 0 1.908647 0.065570 1.346771 7 1 0 1.908647 0.065570 -1.346771 8 8 0 -0.098220 -1.885628 2.218796 9 8 0 -0.098220 -1.885628 -2.218796 10 6 0 0.663410 2.306523 0.698385 11 6 0 -0.134142 1.370413 1.355453 12 1 0 1.390804 2.915060 1.254674 13 1 0 -0.030579 1.211399 2.441246 14 6 0 0.663410 2.306523 -0.698385 15 6 0 -0.134142 1.370413 -1.355453 16 1 0 1.390804 2.915060 -1.254674 17 1 0 -0.030579 1.211399 -2.441246 18 6 0 -1.438914 0.965809 -0.761047 19 1 0 -1.745066 -0.044858 -1.146036 20 1 0 -2.215382 1.693023 -1.130522 21 6 0 -1.438914 0.965809 0.761047 22 1 0 -1.745066 -0.044858 1.146036 23 1 0 -2.215382 1.693023 1.130522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200742 0.8809548 0.6754786 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5666562936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_berny_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000144 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 30 Cut=1.00D-07 Err=3.14D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.504197779862E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9989 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 0.000003876 -0.000007153 -0.000009489 2 8 0.000008459 0.000015204 0.000000000 3 6 0.000003876 -0.000007153 0.000009489 4 6 0.000016159 0.000007185 -0.000140326 5 6 0.000016159 0.000007185 0.000140326 6 1 0.000019033 0.000024053 -0.000007641 7 1 0.000019033 0.000024053 0.000007641 8 8 -0.000004558 -0.000003199 0.000002264 9 8 -0.000004558 -0.000003199 -0.000002264 10 6 -0.000073582 0.000075919 0.000080042 11 6 0.000033807 -0.000105924 -0.000042686 12 1 -0.000001245 0.000000650 0.000001487 13 1 0.000004714 0.000006195 -0.000002793 14 6 -0.000073582 0.000075919 -0.000080042 15 6 0.000033807 -0.000105924 0.000042686 16 1 -0.000001245 0.000000650 -0.000001487 17 1 0.000004714 0.000006195 0.000002793 18 6 -0.000001405 0.000002902 -0.000005114 19 1 -0.000003164 -0.000003560 -0.000004211 20 1 0.000002136 -0.000004669 0.000004709 21 6 -0.000001405 0.000002902 0.000005114 22 1 -0.000003164 -0.000003560 0.000004211 23 1 0.000002136 -0.000004669 -0.000004709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140326 RMS 0.000039311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120331 RMS 0.000018077 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05907 0.00190 0.00350 0.00830 0.01013 Eigenvalues --- 0.01121 0.01353 0.01353 0.01716 0.01944 Eigenvalues --- 0.02252 0.02489 0.02774 0.03111 0.03172 Eigenvalues --- 0.03289 0.03441 0.03464 0.03729 0.03831 Eigenvalues --- 0.03955 0.04474 0.05072 0.05115 0.06651 Eigenvalues --- 0.07276 0.07512 0.07818 0.08067 0.08614 Eigenvalues --- 0.09327 0.11085 0.11092 0.11468 0.12576 Eigenvalues --- 0.13257 0.14155 0.16710 0.17133 0.26175 Eigenvalues --- 0.30798 0.31376 0.31597 0.32255 0.33411 Eigenvalues --- 0.34389 0.35283 0.35326 0.35630 0.36349 Eigenvalues --- 0.37329 0.38053 0.38564 0.39704 0.40947 Eigenvalues --- 0.41815 0.43730 0.50225 0.57659 0.63078 Eigenvalues --- 0.69242 1.17754 1.18728 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D18 D65 1 0.53590 0.53590 0.15970 -0.15970 -0.13222 D49 D15 D7 D4 D12 1 0.13222 -0.13219 0.13219 0.13157 -0.13157 RFO step: Lambda0=1.074021562D-07 Lambda=-2.19455136D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017220 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66384 0.00000 0.00000 -0.00002 -0.00002 2.66382 R2 2.81230 0.00000 0.00000 -0.00002 -0.00002 2.81228 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 2.66384 0.00000 0.00000 -0.00002 -0.00002 2.66382 R5 2.81230 0.00000 0.00000 -0.00002 -0.00002 2.81228 R6 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R7 2.66460 0.00011 0.00000 0.00009 0.00009 2.66469 R8 2.06470 0.00000 0.00000 -0.00003 -0.00003 2.06468 R9 4.10111 -0.00005 0.00000 0.00030 0.00030 4.10141 R10 2.06470 0.00000 0.00000 -0.00003 -0.00003 2.06468 R11 4.10111 -0.00005 0.00000 0.00030 0.00030 4.10141 R12 2.63488 0.00012 0.00000 0.00009 0.00009 2.63497 R13 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R14 2.63951 -0.00003 0.00000 0.00000 0.00000 2.63951 R15 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R16 2.81528 0.00000 0.00000 -0.00003 -0.00003 2.81525 R17 2.63488 0.00012 0.00000 0.00009 0.00009 2.63497 R18 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R19 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R20 2.81528 0.00000 0.00000 -0.00003 -0.00003 2.81525 R21 2.12407 0.00000 0.00000 0.00001 0.00001 2.12408 R22 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R23 2.87634 0.00001 0.00000 -0.00002 -0.00002 2.87632 R24 2.12407 0.00000 0.00000 0.00001 0.00001 2.12408 R25 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 A1 1.90328 0.00000 0.00000 0.00002 0.00002 1.90329 A2 2.02632 0.00000 0.00000 0.00000 0.00000 2.02632 A3 2.35359 0.00000 0.00000 -0.00001 -0.00001 2.35357 A4 1.88351 0.00002 0.00000 0.00000 0.00000 1.88351 A5 1.90328 0.00000 0.00000 0.00002 0.00002 1.90329 A6 2.02632 0.00000 0.00000 0.00000 0.00000 2.02632 A7 2.35359 0.00000 0.00000 -0.00001 -0.00001 2.35357 A8 1.86729 -0.00001 0.00000 -0.00002 -0.00002 1.86727 A9 2.10139 0.00001 0.00000 0.00013 0.00013 2.10153 A10 1.73801 0.00001 0.00000 0.00012 0.00012 1.73812 A11 2.19859 0.00001 0.00000 0.00016 0.00016 2.19875 A12 1.87518 0.00000 0.00000 -0.00002 -0.00002 1.87516 A13 1.56491 -0.00001 0.00000 -0.00056 -0.00056 1.56435 A14 1.86729 -0.00001 0.00000 -0.00002 -0.00002 1.86727 A15 2.10139 0.00001 0.00000 0.00013 0.00013 2.10153 A16 1.73801 0.00001 0.00000 0.00012 0.00012 1.73812 A17 2.19859 0.00001 0.00000 0.00016 0.00016 2.19875 A18 1.87518 0.00000 0.00000 -0.00002 -0.00002 1.87516 A19 1.56491 -0.00001 0.00000 -0.00056 -0.00056 1.56435 A20 2.10782 0.00001 0.00000 -0.00001 -0.00001 2.10780 A21 2.06150 -0.00001 0.00000 0.00001 0.00001 2.06151 A22 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A23 1.61862 0.00000 0.00000 -0.00001 -0.00001 1.61860 A24 1.70247 0.00000 0.00000 0.00006 0.00006 1.70253 A25 1.74203 -0.00001 0.00000 -0.00015 -0.00015 1.74188 A26 2.10287 0.00000 0.00000 -0.00004 -0.00004 2.10283 A27 2.08895 0.00000 0.00000 0.00007 0.00007 2.08903 A28 2.02210 0.00000 0.00000 0.00001 0.00001 2.02210 A29 2.06150 -0.00001 0.00000 0.00001 0.00001 2.06151 A30 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A31 2.10782 0.00001 0.00000 -0.00001 -0.00001 2.10780 A32 1.61862 0.00000 0.00000 -0.00001 -0.00001 1.61860 A33 1.70247 0.00000 0.00000 0.00006 0.00006 1.70253 A34 1.74203 -0.00001 0.00000 -0.00015 -0.00015 1.74188 A35 2.10287 0.00000 0.00000 -0.00004 -0.00004 2.10283 A36 2.08895 0.00000 0.00000 0.00007 0.00007 2.08903 A37 2.02210 0.00000 0.00000 0.00001 0.00001 2.02210 A38 1.92420 0.00000 0.00000 -0.00002 -0.00002 1.92418 A39 1.87295 0.00000 0.00000 0.00003 0.00003 1.87298 A40 1.98121 0.00001 0.00000 0.00003 0.00003 1.98124 A41 1.85507 0.00000 0.00000 -0.00003 -0.00003 1.85504 A42 1.92039 0.00000 0.00000 -0.00005 -0.00005 1.92034 A43 1.90507 0.00000 0.00000 0.00004 0.00004 1.90511 A44 1.98121 0.00001 0.00000 0.00003 0.00003 1.98124 A45 1.92420 0.00000 0.00000 -0.00002 -0.00002 1.92418 A46 1.87295 0.00000 0.00000 0.00003 0.00003 1.87298 A47 1.92039 0.00000 0.00000 -0.00005 -0.00005 1.92034 A48 1.90507 0.00000 0.00000 0.00004 0.00004 1.90511 A49 1.85507 0.00000 0.00000 -0.00003 -0.00003 1.85504 D1 -0.01573 0.00000 0.00000 -0.00036 -0.00036 -0.01609 D2 3.12363 0.00000 0.00000 -0.00042 -0.00042 3.12321 D3 0.00968 0.00000 0.00000 0.00022 0.00022 0.00990 D4 2.68069 0.00001 0.00000 0.00076 0.00076 2.68146 D5 -1.93946 0.00000 0.00000 0.00020 0.00020 -1.93926 D6 -3.12908 0.00000 0.00000 0.00030 0.00030 -3.12879 D7 -0.45807 0.00001 0.00000 0.00084 0.00084 -0.45723 D8 1.20497 0.00000 0.00000 0.00028 0.00028 1.20524 D9 0.01573 0.00000 0.00000 0.00036 0.00036 0.01609 D10 -3.12363 0.00000 0.00000 0.00042 0.00042 -3.12321 D11 -0.00968 0.00000 0.00000 -0.00022 -0.00022 -0.00990 D12 -2.68069 -0.00001 0.00000 -0.00076 -0.00076 -2.68146 D13 1.93946 0.00000 0.00000 -0.00020 -0.00020 1.93926 D14 3.12908 0.00000 0.00000 -0.00030 -0.00030 3.12879 D15 0.45807 -0.00001 0.00000 -0.00084 -0.00084 0.45723 D16 -1.20497 0.00000 0.00000 -0.00028 -0.00028 -1.20524 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.63729 -0.00001 0.00000 -0.00057 -0.00057 -2.63787 D19 1.85290 0.00001 0.00000 0.00012 0.00012 1.85302 D20 2.63729 0.00001 0.00000 0.00057 0.00057 2.63787 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.79299 0.00002 0.00000 0.00069 0.00069 -1.79230 D23 -1.85290 -0.00001 0.00000 -0.00012 -0.00012 -1.85302 D24 1.79299 -0.00002 0.00000 -0.00069 -0.00069 1.79230 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97906 0.00001 0.00000 -0.00002 -0.00002 -2.97908 D27 1.18803 0.00000 0.00000 0.00001 0.00001 1.18804 D28 -0.87135 0.00001 0.00000 0.00003 0.00003 -0.87133 D29 -1.03613 -0.00001 0.00000 0.00000 0.00000 -1.03614 D30 3.13096 -0.00001 0.00000 0.00003 0.00003 3.13098 D31 1.07157 -0.00001 0.00000 0.00004 0.00004 1.07162 D32 1.19556 0.00000 0.00000 -0.00006 -0.00006 1.19550 D33 -0.92054 0.00000 0.00000 -0.00003 -0.00003 -0.92057 D34 -2.97992 0.00000 0.00000 -0.00001 -0.00001 -2.97993 D35 2.97906 -0.00001 0.00000 0.00002 0.00002 2.97908 D36 -1.18803 0.00000 0.00000 -0.00001 -0.00001 -1.18804 D37 0.87135 -0.00001 0.00000 -0.00003 -0.00003 0.87133 D38 1.03613 0.00001 0.00000 0.00000 0.00000 1.03614 D39 -3.13096 0.00001 0.00000 -0.00003 -0.00003 -3.13098 D40 -1.07157 0.00001 0.00000 -0.00004 -0.00004 -1.07162 D41 -1.19556 0.00000 0.00000 0.00006 0.00006 -1.19550 D42 0.92054 0.00000 0.00000 0.00003 0.00003 0.92057 D43 2.97992 0.00000 0.00000 0.00001 0.00001 2.97993 D44 -1.77610 0.00000 0.00000 0.00008 0.00008 -1.77602 D45 -0.02360 0.00000 0.00000 0.00013 0.00013 -0.02347 D46 2.71073 0.00000 0.00000 0.00025 0.00025 2.71098 D47 1.19635 0.00000 0.00000 0.00003 0.00003 1.19638 D48 2.94884 0.00001 0.00000 0.00009 0.00009 2.94893 D49 -0.60001 0.00001 0.00000 0.00020 0.00020 -0.59981 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.97310 0.00000 0.00000 0.00005 0.00005 -2.97306 D52 2.97310 0.00000 0.00000 -0.00005 -0.00005 2.97306 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.15169 0.00000 0.00000 -0.00010 -0.00010 -1.15179 D55 1.01187 0.00000 0.00000 -0.00016 -0.00016 1.01171 D56 3.02505 -0.00001 0.00000 -0.00018 -0.00018 3.02487 D57 0.57416 0.00000 0.00000 -0.00019 -0.00019 0.57397 D58 2.73771 0.00000 0.00000 -0.00024 -0.00024 2.73747 D59 -1.53229 0.00000 0.00000 -0.00027 -0.00027 -1.53256 D60 -2.95649 0.00000 0.00000 -0.00008 -0.00008 -2.95658 D61 -0.79294 0.00000 0.00000 -0.00014 -0.00014 -0.79308 D62 1.22025 0.00000 0.00000 -0.00017 -0.00017 1.22008 D63 -1.19635 0.00000 0.00000 -0.00003 -0.00003 -1.19638 D64 -2.94884 -0.00001 0.00000 -0.00009 -0.00009 -2.94893 D65 0.60001 -0.00001 0.00000 -0.00020 -0.00020 0.59981 D66 1.77610 0.00000 0.00000 -0.00008 -0.00008 1.77602 D67 0.02360 0.00000 0.00000 -0.00013 -0.00013 0.02347 D68 -2.71073 0.00000 0.00000 -0.00025 -0.00025 -2.71098 D69 -1.01187 0.00000 0.00000 0.00016 0.00016 -1.01171 D70 -3.02505 0.00001 0.00000 0.00018 0.00018 -3.02487 D71 1.15169 0.00000 0.00000 0.00010 0.00010 1.15179 D72 -2.73771 0.00000 0.00000 0.00024 0.00024 -2.73747 D73 1.53229 0.00000 0.00000 0.00027 0.00027 1.53256 D74 -0.57416 0.00000 0.00000 0.00019 0.00019 -0.57397 D75 0.79294 0.00000 0.00000 0.00014 0.00014 0.79308 D76 -1.22025 0.00000 0.00000 0.00017 0.00017 -1.22008 D77 2.95649 0.00000 0.00000 0.00008 0.00008 2.95658 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.16562 0.00000 0.00000 0.00004 0.00004 -2.16558 D80 2.08825 0.00000 0.00000 0.00008 0.00008 2.08833 D81 2.16562 0.00000 0.00000 -0.00004 -0.00004 2.16558 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.02932 0.00000 0.00000 0.00004 0.00004 -2.02928 D84 -2.08825 0.00000 0.00000 -0.00008 -0.00008 -2.08833 D85 2.02932 0.00000 0.00000 -0.00004 -0.00004 2.02928 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000723 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-5.602617D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4882 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4096 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2205 -DE/DX = 0.0 ! ! R7 R(4,5) 1.41 -DE/DX = 0.0001 ! ! R8 R(4,6) 1.0926 -DE/DX = 0.0 ! ! R9 R(4,11) 2.1702 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0926 -DE/DX = 0.0 ! ! R11 R(5,15) 2.1702 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3943 -DE/DX = 0.0001 ! ! R13 R(10,12) 1.0995 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3968 -DE/DX = 0.0 ! ! R15 R(11,13) 1.1023 -DE/DX = 0.0 ! ! R16 R(11,21) 1.4898 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3943 -DE/DX = 0.0001 ! ! R18 R(14,16) 1.0995 -DE/DX = 0.0 ! ! R19 R(15,17) 1.1023 -DE/DX = 0.0 ! ! R20 R(15,18) 1.4898 -DE/DX = 0.0 ! ! R21 R(18,19) 1.124 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1262 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5221 -DE/DX = 0.0 ! ! R24 R(21,22) 1.124 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1262 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0497 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.0996 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.8506 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.917 -DE/DX = 0.0 ! ! A5 A(2,3,4) 109.0497 -DE/DX = 0.0 ! ! A6 A(2,3,8) 116.0996 -DE/DX = 0.0 ! ! A7 A(4,3,8) 134.8506 -DE/DX = 0.0 ! ! A8 A(3,4,5) 106.9877 -DE/DX = 0.0 ! ! A9 A(3,4,6) 120.401 -DE/DX = 0.0 ! ! A10 A(3,4,11) 99.5804 -DE/DX = 0.0 ! ! A11 A(5,4,6) 125.9701 -DE/DX = 0.0 ! ! A12 A(5,4,11) 107.4401 -DE/DX = 0.0 ! ! A13 A(6,4,11) 89.6627 -DE/DX = 0.0 ! ! A14 A(1,5,4) 106.9877 -DE/DX = 0.0 ! ! A15 A(1,5,7) 120.401 -DE/DX = 0.0 ! ! A16 A(1,5,15) 99.5804 -DE/DX = 0.0 ! ! A17 A(4,5,7) 125.9701 -DE/DX = 0.0 ! ! A18 A(4,5,15) 107.4401 -DE/DX = 0.0 ! ! A19 A(7,5,15) 89.6627 -DE/DX = 0.0 ! ! A20 A(11,10,12) 120.7691 -DE/DX = 0.0 ! ! A21 A(11,10,14) 118.1152 -DE/DX = 0.0 ! ! A22 A(12,10,14) 120.3946 -DE/DX = 0.0 ! ! A23 A(4,11,10) 92.7398 -DE/DX = 0.0 ! ! A24 A(4,11,13) 97.5444 -DE/DX = 0.0 ! ! A25 A(4,11,21) 99.811 -DE/DX = 0.0 ! ! A26 A(10,11,13) 120.4856 -DE/DX = 0.0 ! ! A27 A(10,11,21) 119.6882 -DE/DX = 0.0 ! ! A28 A(13,11,21) 115.8578 -DE/DX = 0.0 ! ! A29 A(10,14,15) 118.1152 -DE/DX = 0.0 ! ! A30 A(10,14,16) 120.3946 -DE/DX = 0.0 ! ! A31 A(15,14,16) 120.7691 -DE/DX = 0.0 ! ! A32 A(5,15,14) 92.7398 -DE/DX = 0.0 ! ! A33 A(5,15,17) 97.5444 -DE/DX = 0.0 ! ! A34 A(5,15,18) 99.811 -DE/DX = 0.0 ! ! A35 A(14,15,17) 120.4856 -DE/DX = 0.0 ! ! A36 A(14,15,18) 119.6882 -DE/DX = 0.0 ! ! A37 A(17,15,18) 115.8578 -DE/DX = 0.0 ! ! A38 A(15,18,19) 110.2484 -DE/DX = 0.0 ! ! A39 A(15,18,20) 107.3123 -DE/DX = 0.0 ! ! A40 A(15,18,21) 113.515 -DE/DX = 0.0 ! ! A41 A(19,18,20) 106.2876 -DE/DX = 0.0 ! ! A42 A(19,18,21) 110.0301 -DE/DX = 0.0 ! ! A43 A(20,18,21) 109.1524 -DE/DX = 0.0 ! ! A44 A(11,21,18) 113.515 -DE/DX = 0.0 ! ! A45 A(11,21,22) 110.2484 -DE/DX = 0.0 ! ! A46 A(11,21,23) 107.3123 -DE/DX = 0.0 ! ! A47 A(18,21,22) 110.0301 -DE/DX = 0.0 ! ! A48 A(18,21,23) 109.1524 -DE/DX = 0.0 ! ! A49 A(22,21,23) 106.2876 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.9012 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 178.9707 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.5544 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 153.5924 -DE/DX = 0.0 ! ! D5 D(2,1,5,15) -111.1228 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -179.2834 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) -26.2454 -DE/DX = 0.0 ! ! D8 D(9,1,5,15) 69.0394 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9012 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -178.9707 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.5544 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -153.5924 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) 111.1228 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 179.2834 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 26.2454 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) -69.0394 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -151.1058 -DE/DX = 0.0 ! ! D19 D(3,4,5,15) 106.1636 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) 151.1058 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) 0.0 -DE/DX = 0.0 ! ! D22 D(6,4,5,15) -102.7306 -DE/DX = 0.0 ! ! D23 D(11,4,5,1) -106.1636 -DE/DX = 0.0 ! ! D24 D(11,4,5,7) 102.7306 -DE/DX = 0.0 ! ! D25 D(11,4,5,15) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,11,10) -170.6874 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) 68.0692 -DE/DX = 0.0 ! ! D28 D(3,4,11,21) -49.9249 -DE/DX = 0.0 ! ! D29 D(5,4,11,10) -59.366 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) 179.3905 -DE/DX = 0.0 ! ! D31 D(5,4,11,21) 61.3965 -DE/DX = 0.0 ! ! D32 D(6,4,11,10) 68.5006 -DE/DX = 0.0 ! ! D33 D(6,4,11,13) -52.7428 -DE/DX = 0.0 ! ! D34 D(6,4,11,21) -170.7368 -DE/DX = 0.0 ! ! D35 D(1,5,15,14) 170.6874 -DE/DX = 0.0 ! ! D36 D(1,5,15,17) -68.0692 -DE/DX = 0.0 ! ! D37 D(1,5,15,18) 49.9249 -DE/DX = 0.0 ! ! D38 D(4,5,15,14) 59.366 -DE/DX = 0.0 ! ! D39 D(4,5,15,17) -179.3905 -DE/DX = 0.0 ! ! D40 D(4,5,15,18) -61.3965 -DE/DX = 0.0 ! ! D41 D(7,5,15,14) -68.5006 -DE/DX = 0.0 ! ! D42 D(7,5,15,17) 52.7428 -DE/DX = 0.0 ! ! D43 D(7,5,15,18) 170.7368 -DE/DX = 0.0 ! ! D44 D(12,10,11,4) -101.7631 -DE/DX = 0.0 ! ! D45 D(12,10,11,13) -1.3523 -DE/DX = 0.0 ! ! D46 D(12,10,11,21) 155.3132 -DE/DX = 0.0 ! ! D47 D(14,10,11,4) 68.5455 -DE/DX = 0.0 ! ! D48 D(14,10,11,13) 168.9563 -DE/DX = 0.0 ! ! D49 D(14,10,11,21) -34.3782 -DE/DX = 0.0 ! ! D50 D(11,10,14,15) 0.0 -DE/DX = 0.0 ! ! D51 D(11,10,14,16) -170.3463 -DE/DX = 0.0 ! ! D52 D(12,10,14,15) 170.3463 -DE/DX = 0.0 ! ! D53 D(12,10,14,16) 0.0 -DE/DX = 0.0 ! ! D54 D(4,11,21,18) -65.9868 -DE/DX = 0.0 ! ! D55 D(4,11,21,22) 57.9757 -DE/DX = 0.0 ! ! D56 D(4,11,21,23) 173.3227 -DE/DX = 0.0 ! ! D57 D(10,11,21,18) 32.8969 -DE/DX = 0.0 ! ! D58 D(10,11,21,22) 156.8594 -DE/DX = 0.0 ! ! D59 D(10,11,21,23) -87.7936 -DE/DX = 0.0 ! ! D60 D(13,11,21,18) -169.3946 -DE/DX = 0.0 ! ! D61 D(13,11,21,22) -45.4321 -DE/DX = 0.0 ! ! D62 D(13,11,21,23) 69.9149 -DE/DX = 0.0 ! ! D63 D(10,14,15,5) -68.5455 -DE/DX = 0.0 ! ! D64 D(10,14,15,17) -168.9563 -DE/DX = 0.0 ! ! D65 D(10,14,15,18) 34.3782 -DE/DX = 0.0 ! ! D66 D(16,14,15,5) 101.7631 -DE/DX = 0.0 ! ! D67 D(16,14,15,17) 1.3523 -DE/DX = 0.0 ! ! D68 D(16,14,15,18) -155.3132 -DE/DX = 0.0 ! ! D69 D(5,15,18,19) -57.9757 -DE/DX = 0.0 ! ! D70 D(5,15,18,20) -173.3227 -DE/DX = 0.0 ! ! D71 D(5,15,18,21) 65.9868 -DE/DX = 0.0 ! ! D72 D(14,15,18,19) -156.8594 -DE/DX = 0.0 ! ! D73 D(14,15,18,20) 87.7936 -DE/DX = 0.0 ! ! D74 D(14,15,18,21) -32.8969 -DE/DX = 0.0 ! ! D75 D(17,15,18,19) 45.4321 -DE/DX = 0.0 ! ! D76 D(17,15,18,20) -69.9149 -DE/DX = 0.0 ! ! D77 D(17,15,18,21) 169.3946 -DE/DX = 0.0 ! ! D78 D(15,18,21,11) 0.0 -DE/DX = 0.0 ! ! D79 D(15,18,21,22) -124.0811 -DE/DX = 0.0 ! ! D80 D(15,18,21,23) 119.6477 -DE/DX = 0.0 ! ! D81 D(19,18,21,11) 124.0811 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -116.2713 -DE/DX = 0.0 ! ! D84 D(20,18,21,11) -119.6477 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 116.2713 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235076 -1.427149 1.139825 2 8 0 0.278322 -2.078544 0.000000 3 6 0 -0.235076 -1.427149 -1.139825 4 6 0 -1.098603 -0.295770 -0.705022 5 6 0 -1.098603 -0.295770 0.705022 6 1 0 -1.907959 0.060406 -1.346771 7 1 0 -1.907959 0.060406 1.346771 8 8 0 0.102422 -1.887171 -2.218796 9 8 0 0.102422 -1.887171 2.218796 10 6 0 -0.666763 2.303599 -0.698385 11 6 0 0.132475 1.368928 -1.355453 12 1 0 -1.395253 2.910824 -1.254674 13 1 0 0.029199 1.209728 -2.441246 14 6 0 -0.666763 2.303599 0.698385 15 6 0 0.132475 1.368928 1.355453 16 1 0 -1.395253 2.910824 1.254674 17 1 0 0.029199 1.209728 2.441246 18 6 0 1.437974 0.966677 0.761047 19 1 0 1.745947 -0.043436 1.146036 20 1 0 2.213130 1.695290 1.130522 21 6 0 1.437974 0.966677 -0.761047 22 1 0 1.745947 -0.043436 -1.146036 23 1 0 2.213130 1.695290 -1.130522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409643 0.000000 3 C 2.279649 1.409643 0.000000 4 C 2.330055 2.360352 1.488204 0.000000 5 C 1.488204 2.360352 2.330055 1.410045 0.000000 6 H 3.345821 3.341964 2.248151 1.092593 2.234228 7 H 2.248151 3.341964 3.345821 2.234228 1.092593 8 O 3.406738 2.233970 1.220535 2.503304 3.538889 9 O 1.220535 2.233970 3.406738 3.538889 2.503304 10 C 4.181369 4.536971 3.781495 2.635005 2.985424 11 C 3.765574 3.707234 2.828363 2.170215 2.921016 12 H 5.088973 5.410070 4.491905 3.266859 3.769703 13 H 4.455000 4.102984 2.952399 2.559870 3.665715 14 C 3.781495 4.536971 4.181369 2.985424 2.635005 15 C 2.828363 3.707234 3.765574 2.921016 2.170215 16 H 4.491905 5.410070 5.088973 3.769703 3.266859 17 H 2.952399 4.102984 4.455000 3.665715 2.559870 18 C 2.944991 3.346245 3.484654 3.190197 2.833926 19 H 2.416434 2.758439 3.326300 3.403169 2.889573 20 H 3.967798 4.389007 4.571412 4.277981 3.887538 21 C 3.484654 3.346245 2.944991 2.833926 3.190197 22 H 3.326300 2.758439 2.416434 2.889573 3.403169 23 H 4.571412 4.389007 3.967798 3.887538 4.277981 6 7 8 9 10 6 H 0.000000 7 H 2.693543 0.000000 8 O 2.931743 4.532986 0.000000 9 O 4.532986 2.931743 4.437593 0.000000 10 C 2.644407 3.279504 4.523920 5.163734 0.000000 11 C 2.423979 3.630099 3.368746 4.835116 1.394320 12 H 2.897625 3.892977 5.117941 6.109729 1.099490 13 H 2.504276 4.407107 3.105742 5.595725 2.172207 14 C 3.279504 2.644407 5.163734 4.523920 1.396769 15 C 3.630099 2.423979 4.835116 3.368746 2.393875 16 H 3.892977 2.897625 6.109729 5.117941 2.171142 17 H 4.407107 2.504276 5.595725 3.105742 3.396792 18 C 4.057030 3.515632 4.336775 3.471770 2.889156 19 H 4.424466 3.660889 4.174042 2.692833 3.838181 20 H 5.078701 4.438804 5.339199 4.298076 3.465361 21 C 3.515632 4.057030 3.471770 4.336775 2.494234 22 H 3.660889 4.424466 2.692833 4.174042 3.395606 23 H 4.438804 5.078701 4.298076 5.339199 2.974990 11 12 13 14 15 11 C 0.000000 12 H 2.172913 0.000000 13 H 1.102251 2.516097 0.000000 14 C 2.393875 2.171142 3.396792 0.000000 15 C 2.710906 3.394725 3.801438 1.394320 0.000000 16 H 3.394725 2.509349 4.310756 1.099490 2.172913 17 H 3.801438 4.310756 4.882492 2.172207 1.102251 18 C 2.519069 3.983719 3.506907 2.494234 1.489783 19 H 3.294771 4.935403 4.169680 3.395606 2.154512 20 H 3.258176 4.493007 4.214600 2.974990 2.118073 21 C 1.489783 3.471390 2.206080 2.889156 2.519069 22 H 2.154512 4.313536 2.489019 3.838181 3.294771 23 H 2.118073 3.809641 2.592937 3.465361 3.258176 16 17 18 19 20 16 H 0.000000 17 H 2.516097 0.000000 18 C 3.471390 2.206080 0.000000 19 H 4.313536 2.489019 1.124008 0.000000 20 H 3.809641 2.592937 1.126168 1.800463 0.000000 21 C 3.983719 3.506907 1.522094 2.179941 2.170202 22 H 4.935403 4.169680 2.179941 2.292072 2.902438 23 H 4.493007 4.214600 2.170202 2.902438 2.261045 21 22 23 21 C 0.000000 22 H 1.124008 0.000000 23 H 1.126168 1.800463 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238449 -1.424998 -1.139825 2 8 0 -0.273774 -2.077317 0.000000 3 6 0 0.238449 -1.424998 1.139825 4 6 0 1.099935 -0.292064 0.705022 5 6 0 1.099935 -0.292064 -0.705022 6 1 0 1.908647 0.065570 1.346771 7 1 0 1.908647 0.065570 -1.346771 8 8 0 -0.098220 -1.885628 2.218796 9 8 0 -0.098220 -1.885628 -2.218796 10 6 0 0.663410 2.306523 0.698385 11 6 0 -0.134142 1.370413 1.355453 12 1 0 1.390804 2.915060 1.254674 13 1 0 -0.030579 1.211399 2.441246 14 6 0 0.663410 2.306523 -0.698385 15 6 0 -0.134142 1.370413 -1.355453 16 1 0 1.390804 2.915060 -1.254674 17 1 0 -0.030579 1.211399 -2.441246 18 6 0 -1.438914 0.965809 -0.761047 19 1 0 -1.745066 -0.044858 -1.146036 20 1 0 -2.215382 1.693023 -1.130522 21 6 0 -1.438914 0.965809 0.761047 22 1 0 -1.745066 -0.044858 1.146036 23 1 0 -2.215382 1.693023 1.130522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200742 0.8809548 0.6754786 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.55556 -1.45669 -1.44457 -1.36911 -1.23240 Alpha occ. eigenvalues -- -1.19011 -1.18110 -0.97164 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83226 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58327 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54825 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48022 -0.46963 -0.45537 -0.45530 -0.44544 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36668 -0.34278 Alpha virt. eigenvalues -- -0.04043 -0.02010 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09317 0.10606 0.11563 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13834 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22628 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677303 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.264546 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677303 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205214 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205214 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829408 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829408 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263275 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263275 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148964 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080641 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859922 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861879 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.148964 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.080641 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859922 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861879 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151534 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892486 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897102 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151534 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892486 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897102 Mulliken charges: 1 1 C 0.322697 2 O -0.264546 3 C 0.322697 4 C -0.205214 5 C -0.205214 6 H 0.170592 7 H 0.170592 8 O -0.263275 9 O -0.263275 10 C -0.148964 11 C -0.080641 12 H 0.140078 13 H 0.138121 14 C -0.148964 15 C -0.080641 16 H 0.140078 17 H 0.138121 18 C -0.151534 19 H 0.107514 20 H 0.102898 21 C -0.151534 22 H 0.107514 23 H 0.102898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322697 2 O -0.264546 3 C 0.322697 4 C -0.034623 5 C -0.034623 8 O -0.263275 9 O -0.263275 10 C -0.008886 11 C 0.057481 14 C -0.008886 15 C 0.057481 18 C 0.058878 21 C 0.058878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7794 Y= 5.2717 Z= 0.0000 Tot= 5.5639 N-N= 4.705666562936D+02 E-N=-8.432846321134D+02 KE=-4.715069220791D+01 Symmetry A' KE=-2.851027888904D+01 Symmetry A" KE=-1.864041331887D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RAM1|ZDO|C10H10O3|JOH13|08-Dec-2015 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.2350760513,-1.4271489881,1.1 398246054|O,0.2783218932,-2.0785437534,0.0000000024|C,-0.2350760513,-1 .4271489907,-1.1398246021|C,-1.0986034271,-0.2957703127,-0.7050223402| C,-1.0986034271,-0.2957703111,0.7050223408|H,-1.9079588747,0.060406035 1,-1.3467713238|H,-1.9079588747,0.0604060382,1.3467713237|O,0.10242228 87,-1.887171446,-2.2187964784|O,0.1024222887,-1.887171441,2.2187964828 |C,-0.6667632008,2.3035990664,-0.6983846887|C,0.1324746427,1.368928192 1,-1.3554529668|H,-1.3952526255,2.9108242126,-1.2546744113|H,0.0291990 937,1.2097282112,-2.4412458324|C,-0.6667632008,2.303599068,0.698384683 4|C,0.1324746427,1.3689281952,1.3554529636|H,-1.3952526255,2.910824215 5,1.2546744046|H,0.0291990937,1.2097282168,2.4412458296|C,1.4379739662 ,0.9666771177,0.7610469841|H,1.7459472842,-0.0434364061,1.1460357869|H ,2.2131299173,1.6952896703,1.1305223187|C,1.4379739662,0.966677116,-0. 7610469863|H,1.7459472842,-0.0434364087,-1.1460357868|H,2.2131299173,1 .6952896677,-1.1305223226||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.0 504198|RMSD=9.139e-009|RMSF=3.931e-005|Dipole=-0.7037943,2.0727685,0.| PG=CS [SG(O1),X(C10H10O2)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:43:26 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_berny_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2350760513,-1.4271489881,1.1398246054 O,0,0.2783218932,-2.0785437534,0.0000000024 C,0,-0.2350760513,-1.4271489907,-1.1398246021 C,0,-1.0986034271,-0.2957703127,-0.7050223402 C,0,-1.0986034271,-0.2957703111,0.7050223408 H,0,-1.9079588747,0.0604060351,-1.3467713238 H,0,-1.9079588747,0.0604060382,1.3467713237 O,0,0.1024222887,-1.887171446,-2.2187964784 O,0,0.1024222887,-1.887171441,2.2187964828 C,0,-0.6667632008,2.3035990664,-0.6983846887 C,0,0.1324746427,1.3689281921,-1.3554529668 H,0,-1.3952526255,2.9108242126,-1.2546744113 H,0,0.0291990937,1.2097282112,-2.4412458324 C,0,-0.6667632008,2.303599068,0.6983846834 C,0,0.1324746427,1.3689281952,1.3554529636 H,0,-1.3952526255,2.9108242155,1.2546744046 H,0,0.0291990937,1.2097282168,2.4412458296 C,0,1.4379739662,0.9666771177,0.7610469841 H,0,1.7459472842,-0.0434364061,1.1460357869 H,0,2.2131299173,1.6952896703,1.1305223187 C,0,1.4379739662,0.966677116,-0.7610469863 H,0,1.7459472842,-0.0434364087,-1.1460357868 H,0,2.2131299173,1.6952896677,-1.1305223226 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4882 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4096 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4882 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2205 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.41 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0926 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.1702 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0926 calculate D2E/DX2 analytically ! ! R11 R(5,15) 2.1702 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3943 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0995 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3968 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.1023 calculate D2E/DX2 analytically ! ! R16 R(11,21) 1.4898 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.3943 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0995 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.1023 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.4898 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.124 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1262 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5221 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.124 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1262 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0497 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.0996 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 134.8506 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.917 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 109.0497 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 116.0996 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 134.8506 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 106.9877 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 120.401 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 99.5804 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 125.9701 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 107.4401 calculate D2E/DX2 analytically ! ! A13 A(6,4,11) 89.6627 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 106.9877 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 120.401 calculate D2E/DX2 analytically ! ! A16 A(1,5,15) 99.5804 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 125.9701 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 107.4401 calculate D2E/DX2 analytically ! ! A19 A(7,5,15) 89.6627 calculate D2E/DX2 analytically ! ! A20 A(11,10,12) 120.7691 calculate D2E/DX2 analytically ! ! A21 A(11,10,14) 118.1152 calculate D2E/DX2 analytically ! ! A22 A(12,10,14) 120.3946 calculate D2E/DX2 analytically ! ! A23 A(4,11,10) 92.7398 calculate D2E/DX2 analytically ! ! A24 A(4,11,13) 97.5444 calculate D2E/DX2 analytically ! ! A25 A(4,11,21) 99.811 calculate D2E/DX2 analytically ! ! A26 A(10,11,13) 120.4856 calculate D2E/DX2 analytically ! ! A27 A(10,11,21) 119.6882 calculate D2E/DX2 analytically ! ! A28 A(13,11,21) 115.8578 calculate D2E/DX2 analytically ! ! A29 A(10,14,15) 118.1152 calculate D2E/DX2 analytically ! ! A30 A(10,14,16) 120.3946 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 120.7691 calculate D2E/DX2 analytically ! ! A32 A(5,15,14) 92.7398 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 97.5444 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 99.811 calculate D2E/DX2 analytically ! ! A35 A(14,15,17) 120.4856 calculate D2E/DX2 analytically ! ! A36 A(14,15,18) 119.6882 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 115.8578 calculate D2E/DX2 analytically ! ! A38 A(15,18,19) 110.2484 calculate D2E/DX2 analytically ! ! A39 A(15,18,20) 107.3123 calculate D2E/DX2 analytically ! ! A40 A(15,18,21) 113.515 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 106.2876 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 110.0301 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 109.1524 calculate D2E/DX2 analytically ! ! A44 A(11,21,18) 113.515 calculate D2E/DX2 analytically ! ! A45 A(11,21,22) 110.2484 calculate D2E/DX2 analytically ! ! A46 A(11,21,23) 107.3123 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 110.0301 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 109.1524 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 106.2876 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.9012 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 178.9707 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.5544 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 153.5924 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,15) -111.1228 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -179.2834 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,7) -26.2454 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,15) 69.0394 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9012 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -178.9707 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.5544 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -153.5924 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,11) 111.1228 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 179.2834 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) 26.2454 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,11) -69.0394 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -151.1058 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,15) 106.1636 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,1) 151.1058 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,15) -102.7306 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,1) -106.1636 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,7) 102.7306 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,15) 0.0 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,10) -170.6874 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) 68.0692 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,21) -49.9249 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,10) -59.366 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,13) 179.3905 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,21) 61.3965 calculate D2E/DX2 analytically ! ! D32 D(6,4,11,10) 68.5006 calculate D2E/DX2 analytically ! ! D33 D(6,4,11,13) -52.7428 calculate D2E/DX2 analytically ! ! D34 D(6,4,11,21) -170.7368 calculate D2E/DX2 analytically ! ! D35 D(1,5,15,14) 170.6874 calculate D2E/DX2 analytically ! ! D36 D(1,5,15,17) -68.0692 calculate D2E/DX2 analytically ! ! D37 D(1,5,15,18) 49.9249 calculate D2E/DX2 analytically ! ! D38 D(4,5,15,14) 59.366 calculate D2E/DX2 analytically ! ! D39 D(4,5,15,17) -179.3905 calculate D2E/DX2 analytically ! ! D40 D(4,5,15,18) -61.3965 calculate D2E/DX2 analytically ! ! D41 D(7,5,15,14) -68.5006 calculate D2E/DX2 analytically ! ! D42 D(7,5,15,17) 52.7428 calculate D2E/DX2 analytically ! ! D43 D(7,5,15,18) 170.7368 calculate D2E/DX2 analytically ! ! D44 D(12,10,11,4) -101.7631 calculate D2E/DX2 analytically ! ! D45 D(12,10,11,13) -1.3523 calculate D2E/DX2 analytically ! ! D46 D(12,10,11,21) 155.3132 calculate D2E/DX2 analytically ! ! D47 D(14,10,11,4) 68.5455 calculate D2E/DX2 analytically ! ! D48 D(14,10,11,13) 168.9563 calculate D2E/DX2 analytically ! ! D49 D(14,10,11,21) -34.3782 calculate D2E/DX2 analytically ! ! D50 D(11,10,14,15) 0.0 calculate D2E/DX2 analytically ! ! D51 D(11,10,14,16) -170.3463 calculate D2E/DX2 analytically ! ! D52 D(12,10,14,15) 170.3463 calculate D2E/DX2 analytically ! ! D53 D(12,10,14,16) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,11,21,18) -65.9868 calculate D2E/DX2 analytically ! ! D55 D(4,11,21,22) 57.9757 calculate D2E/DX2 analytically ! ! D56 D(4,11,21,23) 173.3227 calculate D2E/DX2 analytically ! ! D57 D(10,11,21,18) 32.8969 calculate D2E/DX2 analytically ! ! D58 D(10,11,21,22) 156.8594 calculate D2E/DX2 analytically ! ! D59 D(10,11,21,23) -87.7936 calculate D2E/DX2 analytically ! ! D60 D(13,11,21,18) -169.3946 calculate D2E/DX2 analytically ! ! D61 D(13,11,21,22) -45.4321 calculate D2E/DX2 analytically ! ! D62 D(13,11,21,23) 69.9149 calculate D2E/DX2 analytically ! ! D63 D(10,14,15,5) -68.5455 calculate D2E/DX2 analytically ! ! D64 D(10,14,15,17) -168.9563 calculate D2E/DX2 analytically ! ! D65 D(10,14,15,18) 34.3782 calculate D2E/DX2 analytically ! ! D66 D(16,14,15,5) 101.7631 calculate D2E/DX2 analytically ! ! D67 D(16,14,15,17) 1.3523 calculate D2E/DX2 analytically ! ! D68 D(16,14,15,18) -155.3132 calculate D2E/DX2 analytically ! ! D69 D(5,15,18,19) -57.9757 calculate D2E/DX2 analytically ! ! D70 D(5,15,18,20) -173.3227 calculate D2E/DX2 analytically ! ! D71 D(5,15,18,21) 65.9868 calculate D2E/DX2 analytically ! ! D72 D(14,15,18,19) -156.8594 calculate D2E/DX2 analytically ! ! D73 D(14,15,18,20) 87.7936 calculate D2E/DX2 analytically ! ! D74 D(14,15,18,21) -32.8969 calculate D2E/DX2 analytically ! ! D75 D(17,15,18,19) 45.4321 calculate D2E/DX2 analytically ! ! D76 D(17,15,18,20) -69.9149 calculate D2E/DX2 analytically ! ! D77 D(17,15,18,21) 169.3946 calculate D2E/DX2 analytically ! ! D78 D(15,18,21,11) 0.0 calculate D2E/DX2 analytically ! ! D79 D(15,18,21,22) -124.0811 calculate D2E/DX2 analytically ! ! D80 D(15,18,21,23) 119.6477 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,11) 124.0811 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) -116.2713 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,11) -119.6477 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 116.2713 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) 0.0 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235076 -1.427149 1.139825 2 8 0 0.278322 -2.078544 0.000000 3 6 0 -0.235076 -1.427149 -1.139825 4 6 0 -1.098603 -0.295770 -0.705022 5 6 0 -1.098603 -0.295770 0.705022 6 1 0 -1.907959 0.060406 -1.346771 7 1 0 -1.907959 0.060406 1.346771 8 8 0 0.102422 -1.887171 -2.218796 9 8 0 0.102422 -1.887171 2.218796 10 6 0 -0.666763 2.303599 -0.698385 11 6 0 0.132475 1.368928 -1.355453 12 1 0 -1.395253 2.910824 -1.254674 13 1 0 0.029199 1.209728 -2.441246 14 6 0 -0.666763 2.303599 0.698385 15 6 0 0.132475 1.368928 1.355453 16 1 0 -1.395253 2.910824 1.254674 17 1 0 0.029199 1.209728 2.441246 18 6 0 1.437974 0.966677 0.761047 19 1 0 1.745947 -0.043436 1.146036 20 1 0 2.213130 1.695290 1.130522 21 6 0 1.437974 0.966677 -0.761047 22 1 0 1.745947 -0.043436 -1.146036 23 1 0 2.213130 1.695290 -1.130522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409643 0.000000 3 C 2.279649 1.409643 0.000000 4 C 2.330055 2.360352 1.488204 0.000000 5 C 1.488204 2.360352 2.330055 1.410045 0.000000 6 H 3.345821 3.341964 2.248151 1.092593 2.234228 7 H 2.248151 3.341964 3.345821 2.234228 1.092593 8 O 3.406738 2.233970 1.220535 2.503304 3.538889 9 O 1.220535 2.233970 3.406738 3.538889 2.503304 10 C 4.181369 4.536971 3.781495 2.635005 2.985424 11 C 3.765574 3.707234 2.828363 2.170215 2.921016 12 H 5.088973 5.410070 4.491905 3.266859 3.769703 13 H 4.455000 4.102984 2.952399 2.559870 3.665715 14 C 3.781495 4.536971 4.181369 2.985424 2.635005 15 C 2.828363 3.707234 3.765574 2.921016 2.170215 16 H 4.491905 5.410070 5.088973 3.769703 3.266859 17 H 2.952399 4.102984 4.455000 3.665715 2.559870 18 C 2.944991 3.346245 3.484654 3.190197 2.833926 19 H 2.416434 2.758439 3.326300 3.403169 2.889573 20 H 3.967798 4.389007 4.571412 4.277981 3.887538 21 C 3.484654 3.346245 2.944991 2.833926 3.190197 22 H 3.326300 2.758439 2.416434 2.889573 3.403169 23 H 4.571412 4.389007 3.967798 3.887538 4.277981 6 7 8 9 10 6 H 0.000000 7 H 2.693543 0.000000 8 O 2.931743 4.532986 0.000000 9 O 4.532986 2.931743 4.437593 0.000000 10 C 2.644407 3.279504 4.523920 5.163734 0.000000 11 C 2.423979 3.630099 3.368746 4.835116 1.394320 12 H 2.897625 3.892977 5.117941 6.109729 1.099490 13 H 2.504276 4.407107 3.105742 5.595725 2.172207 14 C 3.279504 2.644407 5.163734 4.523920 1.396769 15 C 3.630099 2.423979 4.835116 3.368746 2.393875 16 H 3.892977 2.897625 6.109729 5.117941 2.171142 17 H 4.407107 2.504276 5.595725 3.105742 3.396792 18 C 4.057030 3.515632 4.336775 3.471770 2.889156 19 H 4.424466 3.660889 4.174042 2.692833 3.838181 20 H 5.078701 4.438804 5.339199 4.298076 3.465361 21 C 3.515632 4.057030 3.471770 4.336775 2.494234 22 H 3.660889 4.424466 2.692833 4.174042 3.395606 23 H 4.438804 5.078701 4.298076 5.339199 2.974990 11 12 13 14 15 11 C 0.000000 12 H 2.172913 0.000000 13 H 1.102251 2.516097 0.000000 14 C 2.393875 2.171142 3.396792 0.000000 15 C 2.710906 3.394725 3.801438 1.394320 0.000000 16 H 3.394725 2.509349 4.310756 1.099490 2.172913 17 H 3.801438 4.310756 4.882492 2.172207 1.102251 18 C 2.519069 3.983719 3.506907 2.494234 1.489783 19 H 3.294771 4.935403 4.169680 3.395606 2.154512 20 H 3.258176 4.493007 4.214600 2.974990 2.118073 21 C 1.489783 3.471390 2.206080 2.889156 2.519069 22 H 2.154512 4.313536 2.489019 3.838181 3.294771 23 H 2.118073 3.809641 2.592937 3.465361 3.258176 16 17 18 19 20 16 H 0.000000 17 H 2.516097 0.000000 18 C 3.471390 2.206080 0.000000 19 H 4.313536 2.489019 1.124008 0.000000 20 H 3.809641 2.592937 1.126168 1.800463 0.000000 21 C 3.983719 3.506907 1.522094 2.179941 2.170202 22 H 4.935403 4.169680 2.179941 2.292072 2.902438 23 H 4.493007 4.214600 2.170202 2.902438 2.261045 21 22 23 21 C 0.000000 22 H 1.124008 0.000000 23 H 1.126168 1.800463 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238449 -1.424998 -1.139825 2 8 0 -0.273774 -2.077317 0.000000 3 6 0 0.238449 -1.424998 1.139825 4 6 0 1.099935 -0.292064 0.705022 5 6 0 1.099935 -0.292064 -0.705022 6 1 0 1.908647 0.065570 1.346771 7 1 0 1.908647 0.065570 -1.346771 8 8 0 -0.098220 -1.885628 2.218796 9 8 0 -0.098220 -1.885628 -2.218796 10 6 0 0.663410 2.306523 0.698385 11 6 0 -0.134142 1.370413 1.355453 12 1 0 1.390804 2.915060 1.254674 13 1 0 -0.030579 1.211399 2.441246 14 6 0 0.663410 2.306523 -0.698385 15 6 0 -0.134142 1.370413 -1.355453 16 1 0 1.390804 2.915060 -1.254674 17 1 0 -0.030579 1.211399 -2.441246 18 6 0 -1.438914 0.965809 -0.761047 19 1 0 -1.745066 -0.044858 -1.146036 20 1 0 -2.215382 1.693023 -1.130522 21 6 0 -1.438914 0.965809 0.761047 22 1 0 -1.745066 -0.044858 1.146036 23 1 0 -2.215382 1.693023 1.130522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200742 0.8809548 0.6754786 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5666562936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_berny_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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(RAM1) = -0.504197779902E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893627. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. LinEq1: Iter= 0 NonCon= 39 RMS=2.63D-01 Max=4.87D+00 NDo= 39 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 39 RMS=4.14D-02 Max=3.56D-01 NDo= 39 LinEq1: Iter= 2 NonCon= 39 RMS=9.46D-03 Max=1.23D-01 NDo= 39 LinEq1: Iter= 3 NonCon= 39 RMS=3.03D-03 Max=5.10D-02 NDo= 39 LinEq1: Iter= 4 NonCon= 39 RMS=6.10D-04 Max=5.66D-03 NDo= 39 LinEq1: Iter= 5 NonCon= 39 RMS=8.57D-05 Max=1.06D-03 NDo= 39 LinEq1: Iter= 6 NonCon= 39 RMS=1.36D-05 Max=1.50D-04 NDo= 39 LinEq1: Iter= 7 NonCon= 39 RMS=2.10D-06 Max=2.11D-05 NDo= 39 LinEq1: Iter= 8 NonCon= 28 RMS=2.78D-07 Max=1.61D-06 NDo= 39 LinEq1: Iter= 9 NonCon= 5 RMS=4.77D-08 Max=5.30D-07 NDo= 39 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 NDo= 39 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.69D-09 NDo= 39 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.55556 -1.45669 -1.44457 -1.36911 -1.23240 Alpha occ. eigenvalues -- -1.19011 -1.18110 -0.97164 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83226 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58327 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54825 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48022 -0.46963 -0.45537 -0.45530 -0.44544 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36668 -0.34278 Alpha virt. eigenvalues -- -0.04043 -0.02010 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09317 0.10606 0.11563 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13834 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22628 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677303 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.264546 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677303 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205214 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205214 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829408 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829408 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263275 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263275 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148964 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080641 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859922 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861879 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.148964 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.080641 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859922 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861879 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151534 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892486 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897102 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151534 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892486 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897102 Mulliken charges: 1 1 C 0.322697 2 O -0.264546 3 C 0.322697 4 C -0.205214 5 C -0.205214 6 H 0.170592 7 H 0.170592 8 O -0.263275 9 O -0.263275 10 C -0.148964 11 C -0.080641 12 H 0.140078 13 H 0.138121 14 C -0.148964 15 C -0.080641 16 H 0.140078 17 H 0.138121 18 C -0.151534 19 H 0.107514 20 H 0.102898 21 C -0.151534 22 H 0.107514 23 H 0.102898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322697 2 O -0.264546 3 C 0.322697 4 C -0.034623 5 C -0.034623 8 O -0.263275 9 O -0.263275 10 C -0.008886 11 C 0.057481 14 C -0.008886 15 C 0.057481 18 C 0.058878 21 C 0.058878 APT charges: 1 1 C 1.154924 2 O -0.819620 3 C 1.154924 4 C -0.136159 5 C -0.136159 6 H 0.094433 7 H 0.094433 8 O -0.718150 9 O -0.718150 10 C -0.157110 11 C -0.119200 12 H 0.140656 13 H 0.098343 14 C -0.157110 15 C -0.119200 16 H 0.140656 17 H 0.098343 18 C -0.063200 19 H 0.057125 20 H 0.058138 21 C -0.063200 22 H 0.057125 23 H 0.058138 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.154924 2 O -0.819620 3 C 1.154924 4 C -0.041726 5 C -0.041726 8 O -0.718150 9 O -0.718150 10 C -0.016455 11 C -0.020856 14 C -0.016455 15 C -0.020856 18 C 0.052063 21 C 0.052063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7794 Y= 5.2717 Z= 0.0000 Tot= 5.5639 N-N= 4.705666562936D+02 E-N=-8.432846321233D+02 KE=-4.715069220595D+01 Symmetry A' KE=-2.851027888739D+01 Symmetry A" KE=-1.864041331855D+01 Exact polarizability: 70.269 7.058 112.805 0.000 0.000 122.724 Approx polarizability: 51.679 8.093 87.612 0.000 0.000 117.849 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 --- -812.4592 -2.7399 -1.6961 -1.0613 -0.0047 0.3277 Low frequencies --- 0.8201 60.8044 123.9123 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.9856982 17.3230866 16.5436892 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A" Frequencies -- -812.4592 60.8044 123.9123 Red. masses -- 7.0444 4.4887 7.1658 Frc consts -- 2.7397 0.0098 0.0648 IR Inten -- 96.7016 0.5537 0.0408 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.09 0.00 0.04 0.00 0.11 0.07 2 8 0.03 0.01 0.00 0.00 0.00 0.08 0.00 0.00 0.00 3 6 0.01 0.02 0.00 0.09 0.00 0.04 0.00 -0.11 0.07 4 6 -0.23 0.25 0.13 0.03 0.01 -0.03 -0.06 -0.01 0.18 5 6 -0.23 0.25 -0.13 -0.03 -0.01 -0.03 0.06 0.01 0.18 6 1 0.21 -0.28 -0.12 0.04 0.07 -0.07 -0.13 0.00 0.26 7 1 0.21 -0.28 0.12 -0.04 -0.07 -0.07 0.13 0.00 0.26 8 8 0.00 -0.01 0.00 0.19 -0.01 0.07 0.11 -0.33 0.01 9 8 0.00 -0.01 0.00 -0.19 0.01 0.07 -0.11 0.33 0.01 10 6 0.05 0.05 -0.09 -0.07 -0.04 0.10 -0.02 0.08 -0.15 11 6 0.16 -0.32 -0.07 -0.12 -0.09 -0.04 -0.03 0.15 -0.06 12 1 -0.18 0.18 0.05 -0.13 -0.07 0.20 -0.04 0.15 -0.21 13 1 0.05 -0.04 -0.02 -0.22 -0.16 -0.04 -0.05 0.30 -0.04 14 6 0.05 0.05 0.09 0.07 0.04 0.10 0.02 -0.08 -0.15 15 6 0.16 -0.32 0.07 0.12 0.09 -0.04 0.03 -0.15 -0.06 16 1 -0.18 0.18 -0.05 0.13 0.07 0.20 0.04 -0.15 -0.21 17 1 0.05 -0.04 0.02 0.22 0.16 -0.04 0.05 -0.30 -0.04 18 6 0.00 0.00 0.00 0.05 0.10 -0.18 0.00 -0.04 -0.04 19 1 -0.08 0.02 0.01 0.02 0.16 -0.33 -0.06 -0.05 0.02 20 1 0.08 0.07 -0.03 0.12 0.19 -0.15 0.05 -0.02 -0.09 21 6 0.00 0.00 0.00 -0.05 -0.10 -0.18 0.00 0.04 -0.04 22 1 -0.08 0.02 -0.01 -0.02 -0.16 -0.33 0.06 0.05 0.02 23 1 0.08 0.07 0.03 -0.12 -0.19 -0.15 -0.05 0.02 -0.09 4 5 6 A' A' A" Frequencies -- 139.2399 167.5058 218.8944 Red. masses -- 8.3625 14.3996 4.4323 Frc consts -- 0.0955 0.2380 0.1251 IR Inten -- 4.1562 0.3666 0.2160 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.00 0.06 -0.11 0.00 0.03 0.04 0.07 2 8 0.00 0.14 0.00 0.59 -0.52 0.00 0.00 0.00 0.04 3 6 0.03 0.11 0.00 0.06 -0.11 0.00 -0.03 -0.04 0.07 4 6 0.20 -0.03 0.00 -0.09 0.01 0.00 0.00 -0.01 0.10 5 6 0.20 -0.03 0.00 -0.09 0.01 0.00 0.00 0.01 0.10 6 1 0.20 -0.04 0.01 -0.10 0.05 0.00 0.07 -0.15 0.09 7 1 0.20 -0.04 -0.01 -0.10 0.05 0.00 -0.07 0.15 0.09 8 8 -0.19 0.29 0.01 -0.29 0.14 0.00 -0.08 -0.04 0.05 9 8 -0.19 0.29 -0.01 -0.29 0.14 0.00 0.08 0.04 0.05 10 6 -0.06 -0.10 0.00 0.03 0.05 0.00 0.07 -0.08 -0.09 11 6 0.02 -0.17 0.00 0.00 0.08 0.00 0.15 -0.19 -0.11 12 1 -0.10 -0.04 0.00 0.05 0.03 0.00 0.10 -0.13 -0.09 13 1 0.04 -0.18 0.00 -0.01 0.08 0.00 0.16 -0.17 -0.10 14 6 -0.06 -0.10 0.00 0.03 0.05 0.00 -0.07 0.08 -0.09 15 6 0.02 -0.17 0.00 0.00 0.08 0.00 -0.15 0.19 -0.11 16 1 -0.10 -0.04 0.00 0.05 0.03 0.00 -0.10 0.13 -0.09 17 1 0.04 -0.18 0.00 -0.01 0.08 0.00 -0.16 0.17 -0.10 18 6 0.04 -0.24 0.00 -0.01 0.10 0.00 -0.10 0.14 -0.04 19 1 0.05 -0.24 -0.01 0.00 0.10 0.00 -0.16 0.22 -0.20 20 1 0.02 -0.26 0.01 0.00 0.10 0.00 -0.11 0.24 0.18 21 6 0.04 -0.24 0.00 -0.01 0.10 0.00 0.10 -0.14 -0.04 22 1 0.05 -0.24 0.01 0.00 0.10 0.00 0.16 -0.22 -0.20 23 1 0.02 -0.26 -0.01 0.00 0.10 0.00 0.11 -0.24 0.18 7 8 9 A' A" A' Frequencies -- 234.7166 257.8153 359.4061 Red. masses -- 3.8335 1.9117 3.0016 Frc consts -- 0.1244 0.0749 0.2284 IR Inten -- 3.3494 0.1316 2.7950 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.00 2 8 0.06 0.02 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 3 6 0.04 0.04 0.00 0.01 0.00 -0.01 0.05 -0.04 0.00 4 6 0.02 0.04 0.00 0.01 -0.01 -0.01 0.13 -0.09 0.00 5 6 0.02 0.04 0.00 -0.01 0.01 -0.01 0.13 -0.09 0.00 6 1 0.02 0.04 0.00 -0.01 0.04 -0.01 0.12 -0.08 0.01 7 1 0.02 0.04 0.00 0.01 -0.04 -0.01 0.12 -0.08 -0.01 8 8 0.07 0.06 0.02 -0.03 0.03 -0.01 -0.03 -0.03 -0.02 9 8 0.07 0.06 -0.02 0.03 -0.03 -0.01 -0.03 -0.03 0.02 10 6 0.08 -0.22 0.00 -0.05 0.07 -0.02 -0.12 0.08 0.00 11 6 -0.10 -0.07 0.00 -0.03 0.09 0.03 0.04 -0.10 -0.03 12 1 0.22 -0.39 0.00 -0.12 0.16 -0.03 -0.24 0.20 0.01 13 1 -0.13 -0.09 0.00 -0.02 0.15 0.03 0.12 -0.23 -0.06 14 6 0.08 -0.22 0.00 0.05 -0.07 -0.02 -0.12 0.08 0.00 15 6 -0.10 -0.07 0.00 0.03 -0.09 0.03 0.04 -0.10 0.03 16 1 0.22 -0.39 0.00 0.12 -0.16 -0.03 -0.24 0.20 -0.01 17 1 -0.13 -0.09 0.00 0.02 -0.15 0.03 0.12 -0.23 0.06 18 6 -0.16 0.13 0.00 -0.04 0.13 0.04 -0.05 0.14 0.00 19 1 -0.27 0.15 0.01 -0.28 0.27 -0.11 -0.24 0.20 0.00 20 1 -0.05 0.23 -0.01 0.14 0.41 0.20 0.12 0.33 -0.01 21 6 -0.16 0.13 0.00 0.04 -0.13 0.04 -0.05 0.14 0.00 22 1 -0.27 0.15 -0.01 0.28 -0.27 -0.11 -0.24 0.20 0.00 23 1 -0.05 0.23 0.01 -0.14 -0.41 0.20 0.12 0.33 0.01 10 11 12 A' A" A" Frequencies -- 390.6304 446.4270 500.7738 Red. masses -- 11.0499 7.0376 2.1244 Frc consts -- 0.9934 0.8264 0.3139 IR Inten -- 19.5944 0.0301 0.0488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.13 0.01 -0.26 0.14 0.07 -0.04 0.01 0.02 2 8 -0.16 -0.24 0.00 0.00 0.00 0.06 0.00 0.00 0.02 3 6 -0.12 -0.13 -0.01 0.26 -0.14 0.07 0.04 -0.01 0.02 4 6 -0.10 -0.16 -0.02 0.29 -0.21 -0.02 0.04 0.00 -0.01 5 6 -0.10 -0.16 0.02 -0.29 0.21 -0.02 -0.04 0.00 -0.01 6 1 -0.12 -0.20 0.02 0.34 -0.10 -0.17 0.09 -0.02 -0.07 7 1 -0.12 -0.20 -0.02 -0.34 0.10 -0.17 -0.09 0.02 -0.07 8 8 0.25 0.31 0.28 -0.15 -0.02 -0.01 -0.03 -0.02 -0.01 9 8 0.25 0.31 -0.28 0.15 0.02 -0.01 0.03 0.02 -0.01 10 6 -0.06 0.06 0.00 0.06 -0.04 0.00 -0.13 0.13 0.02 11 6 0.05 -0.04 -0.01 -0.05 0.10 0.01 0.07 -0.08 -0.03 12 1 -0.13 0.15 0.00 0.18 -0.14 -0.04 -0.40 0.42 0.06 13 1 0.10 -0.12 -0.03 -0.05 0.02 -0.01 0.08 -0.10 -0.03 14 6 -0.06 0.06 0.00 -0.06 0.04 0.00 0.13 -0.13 0.02 15 6 0.05 -0.04 0.01 0.05 -0.10 0.01 -0.07 0.08 -0.03 16 1 -0.13 0.15 0.00 -0.18 0.14 -0.04 0.40 -0.42 0.06 17 1 0.10 -0.12 0.03 0.05 -0.02 -0.01 -0.08 0.10 -0.03 18 6 0.02 0.03 0.00 0.00 -0.05 -0.07 -0.02 -0.02 0.00 19 1 -0.05 0.06 -0.01 -0.05 -0.05 -0.03 0.11 -0.08 0.04 20 1 0.08 0.10 0.01 0.04 -0.04 -0.14 -0.16 -0.17 -0.01 21 6 0.02 0.03 0.00 0.00 0.05 -0.07 0.02 0.02 0.00 22 1 -0.05 0.06 0.01 0.05 0.05 -0.03 -0.11 0.08 0.04 23 1 0.08 0.10 -0.01 -0.04 0.04 -0.14 0.16 0.17 -0.01 13 14 15 A" A" A' Frequencies -- 554.9011 581.9458 601.5279 Red. masses -- 6.2297 5.5733 5.5632 Frc consts -- 1.1302 1.1121 1.1860 IR Inten -- 17.4708 0.4662 1.3391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.23 0.13 0.03 -0.07 0.01 -0.09 0.09 0.00 2 8 0.00 0.00 0.20 0.00 0.00 0.02 0.07 -0.02 0.00 3 6 0.06 0.23 0.13 -0.03 0.07 0.01 -0.09 0.09 0.00 4 6 0.01 0.19 -0.14 -0.02 0.05 -0.01 -0.04 0.04 -0.01 5 6 -0.01 -0.19 -0.14 0.02 -0.05 -0.01 -0.04 0.04 0.01 6 1 0.10 0.35 -0.34 0.00 0.04 -0.03 -0.04 0.03 0.00 7 1 -0.10 -0.35 -0.34 0.00 -0.04 -0.03 -0.04 0.03 0.00 8 8 -0.10 -0.18 -0.10 0.00 -0.02 -0.02 0.02 -0.02 -0.01 9 8 0.10 0.18 -0.10 0.00 0.02 -0.02 0.02 -0.02 0.01 10 6 0.00 -0.05 -0.02 0.16 0.12 0.18 -0.16 -0.14 0.02 11 6 -0.03 -0.01 0.00 0.12 0.10 0.07 0.04 -0.03 0.31 12 1 0.08 -0.15 0.00 0.21 0.19 0.03 -0.13 0.03 -0.19 13 1 0.02 -0.01 -0.01 -0.10 -0.01 0.07 0.06 -0.03 0.30 14 6 0.00 0.05 -0.02 -0.16 -0.12 0.18 -0.16 -0.14 -0.02 15 6 0.03 0.01 0.00 -0.12 -0.10 0.07 0.04 -0.03 -0.31 16 1 -0.08 0.15 0.00 -0.21 -0.19 0.03 -0.13 0.03 0.19 17 1 -0.02 0.01 -0.01 0.10 0.01 0.07 0.06 -0.03 -0.30 18 6 0.05 0.02 0.05 -0.21 -0.05 -0.21 0.18 0.05 -0.03 19 1 0.04 0.03 0.02 -0.32 -0.02 -0.19 -0.08 0.12 0.02 20 1 0.07 0.05 0.05 -0.19 0.01 -0.14 0.24 0.22 0.13 21 6 -0.05 -0.02 0.05 0.21 0.05 -0.21 0.18 0.05 0.03 22 1 -0.04 -0.03 0.02 0.32 0.02 -0.19 -0.08 0.12 -0.02 23 1 -0.07 -0.05 0.05 0.19 -0.01 -0.14 0.24 0.22 -0.13 16 17 18 A' A' A" Frequencies -- 674.2369 698.0811 734.3984 Red. masses -- 6.7801 12.1765 6.0559 Frc consts -- 1.8160 3.4961 1.9244 IR Inten -- 9.2707 0.8675 4.7998 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.27 -0.03 -0.04 0.05 -0.39 0.30 -0.09 0.06 2 8 -0.16 0.12 0.00 0.27 0.31 0.00 0.00 0.00 0.03 3 6 0.33 -0.27 0.03 -0.04 0.05 0.39 -0.30 0.09 0.06 4 6 -0.09 0.05 0.03 -0.05 -0.11 0.03 0.07 -0.23 -0.20 5 6 -0.09 0.05 -0.03 -0.05 -0.11 -0.03 -0.07 0.23 -0.20 6 1 -0.12 0.29 -0.08 0.13 0.01 -0.25 0.16 -0.42 -0.22 7 1 -0.12 0.29 0.08 0.13 0.01 0.25 -0.16 0.42 -0.22 8 8 -0.08 0.05 0.05 -0.07 -0.13 0.38 0.02 -0.09 0.11 9 8 -0.08 0.05 -0.05 -0.07 -0.13 -0.38 -0.02 0.09 0.11 10 6 -0.03 -0.05 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.02 0.02 0.13 0.00 0.01 -0.02 -0.02 0.04 0.00 12 1 -0.07 0.07 -0.06 -0.01 0.02 0.01 -0.03 0.03 0.00 13 1 -0.13 0.23 0.17 0.01 0.01 -0.02 0.10 -0.12 -0.04 14 6 -0.03 -0.05 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 15 6 -0.02 0.02 -0.13 0.00 0.01 0.02 0.02 -0.04 0.00 16 1 -0.07 0.07 0.06 -0.01 0.02 -0.01 0.03 -0.03 0.00 17 1 -0.13 0.23 -0.17 0.01 0.01 0.02 -0.10 0.12 -0.04 18 6 0.04 0.06 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 19 1 0.14 -0.02 0.09 0.00 0.00 0.00 0.01 0.01 -0.01 20 1 -0.04 -0.05 -0.02 -0.01 -0.01 0.00 0.04 0.04 0.00 21 6 0.04 0.06 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 22 1 0.14 -0.02 -0.09 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 1 -0.04 -0.05 0.02 -0.01 -0.01 0.00 -0.04 -0.04 0.00 19 20 21 A" A' A' Frequencies -- 771.5537 802.3927 819.7535 Red. masses -- 5.8256 1.1457 1.2139 Frc consts -- 2.0433 0.4346 0.4806 IR Inten -- 7.6009 72.0469 0.3553 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.25 -0.05 -0.01 0.01 0.00 0.01 -0.01 0.00 2 8 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 -0.08 0.25 -0.05 -0.01 0.01 0.00 0.01 -0.01 0.00 4 6 0.23 -0.02 0.24 0.03 -0.02 0.01 -0.02 0.01 -0.01 5 6 -0.23 0.02 0.24 0.03 -0.02 -0.01 -0.02 0.01 0.01 6 1 0.34 -0.24 0.22 0.09 -0.14 0.00 -0.16 0.22 0.04 7 1 -0.34 0.24 0.22 0.09 -0.14 0.00 -0.16 0.22 -0.04 8 8 0.08 0.03 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.08 -0.03 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.04 -0.03 0.05 -0.04 -0.01 0.01 0.01 0.01 11 6 0.00 -0.02 0.03 -0.01 0.01 0.01 0.00 0.01 -0.03 12 1 -0.07 0.01 -0.01 -0.32 0.33 0.06 0.04 -0.05 0.03 13 1 -0.10 0.19 0.06 -0.26 0.40 0.09 -0.01 0.03 -0.03 14 6 0.02 0.04 -0.03 0.05 -0.04 0.01 0.01 0.01 -0.01 15 6 0.00 0.02 0.03 -0.01 0.01 -0.01 0.00 0.01 0.03 16 1 0.07 -0.01 -0.01 -0.32 0.33 -0.06 0.04 -0.05 -0.03 17 1 0.10 -0.19 0.06 -0.26 0.40 -0.09 -0.01 0.03 0.03 18 6 0.00 0.02 -0.01 -0.02 -0.01 0.01 0.02 -0.08 0.00 19 1 0.10 -0.01 -0.03 -0.08 0.03 -0.04 -0.31 0.15 -0.27 20 1 -0.06 -0.05 -0.02 0.03 0.06 0.03 0.24 0.32 0.26 21 6 0.00 -0.02 -0.01 -0.02 -0.01 -0.01 0.02 -0.08 0.00 22 1 -0.10 0.01 -0.03 -0.08 0.03 0.04 -0.31 0.15 0.27 23 1 0.06 0.05 -0.02 0.03 0.06 -0.03 0.24 0.32 -0.26 22 23 24 A" A' A" Frequencies -- 877.6371 891.8189 971.0539 Red. masses -- 1.5097 1.1532 1.4838 Frc consts -- 0.6851 0.5404 0.8243 IR Inten -- 1.2865 13.6581 1.0113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 2 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 4 6 0.02 0.00 0.04 -0.01 0.00 -0.02 0.02 -0.06 -0.01 5 6 -0.02 0.00 0.04 -0.01 0.00 0.02 -0.02 0.06 -0.01 6 1 -0.02 0.02 0.07 -0.28 0.38 0.09 -0.32 0.41 0.16 7 1 0.02 -0.02 0.07 -0.28 0.38 -0.09 0.32 -0.41 0.16 8 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.02 0.08 0.04 0.04 -0.05 0.01 -0.09 0.00 -0.03 11 6 -0.01 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 12 1 0.15 -0.05 0.01 -0.28 0.29 0.06 0.13 -0.25 -0.03 13 1 0.28 -0.51 -0.18 0.09 -0.24 -0.06 0.15 -0.18 0.01 14 6 -0.02 -0.08 0.04 0.04 -0.05 -0.01 0.09 0.00 -0.03 15 6 0.01 -0.03 -0.08 0.01 -0.01 0.02 0.01 -0.01 0.05 16 1 -0.15 0.05 0.01 -0.28 0.29 -0.06 -0.13 0.25 -0.03 17 1 -0.28 0.51 -0.18 0.09 -0.24 0.06 -0.15 0.18 0.01 18 6 0.06 -0.03 0.02 0.00 0.02 0.01 -0.07 0.02 -0.02 19 1 -0.11 0.03 0.03 0.07 -0.04 0.08 0.05 -0.02 -0.02 20 1 0.19 0.14 0.03 -0.02 -0.06 -0.09 -0.18 -0.11 0.00 21 6 -0.06 0.03 0.02 0.00 0.02 -0.01 0.07 -0.02 -0.02 22 1 0.11 -0.03 0.03 0.07 -0.04 -0.08 -0.05 0.02 -0.02 23 1 -0.19 -0.14 0.03 -0.02 -0.06 0.09 0.18 0.11 0.00 25 26 27 A' A" A" Frequencies -- 976.7341 984.8246 996.8852 Red. masses -- 1.3220 1.4609 2.0547 Frc consts -- 0.7431 0.8348 1.2030 IR Inten -- 0.0514 2.7421 0.1075 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 2 8 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 4 6 -0.03 0.01 0.00 0.01 -0.04 0.00 -0.04 0.05 0.01 5 6 -0.03 0.01 0.00 -0.01 0.04 0.00 0.04 -0.05 0.01 6 1 0.23 -0.26 -0.17 -0.22 0.24 0.13 0.22 -0.28 -0.11 7 1 0.23 -0.26 0.17 0.22 -0.24 0.13 -0.22 0.28 -0.11 8 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 8 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 0.05 -0.02 0.00 0.09 -0.10 -0.01 -0.07 -0.07 -0.07 11 6 -0.03 0.07 0.04 -0.01 0.01 0.01 -0.01 0.02 0.14 12 1 -0.14 0.20 0.00 -0.39 0.41 0.04 -0.11 0.02 -0.11 13 1 0.28 -0.37 -0.05 0.07 -0.15 -0.03 0.28 -0.34 0.05 14 6 0.05 -0.02 0.00 -0.09 0.10 -0.01 0.07 0.07 -0.07 15 6 -0.03 0.07 -0.04 0.01 -0.01 0.01 0.01 -0.02 0.14 16 1 -0.14 0.20 0.00 0.39 -0.41 0.04 0.11 -0.02 -0.11 17 1 0.28 -0.37 0.05 -0.07 0.15 -0.03 -0.28 0.34 0.05 18 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.03 -0.06 -0.05 19 1 -0.05 0.04 -0.17 -0.04 0.00 0.00 -0.18 0.02 -0.11 20 1 -0.06 0.03 0.15 0.04 0.03 0.01 0.13 0.08 -0.14 21 6 -0.03 -0.03 0.03 0.00 0.01 0.00 0.03 0.06 -0.05 22 1 -0.05 0.04 0.17 0.04 0.00 0.00 0.18 -0.02 -0.11 23 1 -0.06 0.03 -0.15 -0.04 -0.03 0.01 -0.13 -0.08 -0.14 28 29 30 A" A' A" Frequencies -- 1059.1278 1063.8339 1068.9691 Red. masses -- 1.6387 2.0733 2.1187 Frc consts -- 1.0831 1.3825 1.4264 IR Inten -- 0.0532 1.9126 19.0425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.01 0.00 0.01 -0.05 -0.03 -0.03 2 8 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.00 0.18 3 6 0.03 0.00 0.00 0.01 0.00 -0.01 0.05 0.03 -0.03 4 6 -0.04 0.00 0.00 -0.04 -0.01 -0.01 -0.08 -0.08 -0.03 5 6 0.04 0.00 0.00 -0.04 -0.01 0.01 0.08 0.08 -0.03 6 1 0.04 -0.22 0.03 0.15 -0.12 -0.17 -0.23 -0.46 0.38 7 1 -0.04 0.22 0.03 0.15 -0.12 0.17 0.23 0.46 0.38 8 8 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 9 8 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 10 6 0.05 0.02 0.00 -0.02 -0.01 0.02 -0.02 0.00 0.00 11 6 -0.03 0.06 0.03 -0.07 0.01 -0.06 0.00 -0.01 -0.02 12 1 0.07 0.13 -0.15 -0.09 -0.06 0.16 -0.02 -0.08 0.08 13 1 0.17 -0.17 -0.03 -0.41 -0.30 -0.08 -0.06 0.06 0.00 14 6 -0.05 -0.02 0.00 -0.02 -0.01 -0.02 0.02 0.00 0.00 15 6 0.03 -0.06 0.03 -0.07 0.01 0.06 0.00 0.01 -0.02 16 1 -0.07 -0.13 -0.15 -0.09 -0.06 -0.16 0.02 0.08 0.08 17 1 -0.17 0.17 -0.03 -0.41 -0.30 0.08 0.06 -0.06 0.00 18 6 0.02 0.13 0.00 0.12 0.03 0.14 -0.02 -0.03 0.00 19 1 0.45 0.01 -0.11 0.08 0.01 0.18 -0.14 -0.01 0.07 20 1 -0.24 -0.21 -0.04 0.08 0.04 0.18 0.02 0.03 0.04 21 6 -0.02 -0.13 0.00 0.12 0.03 -0.14 0.02 0.03 0.00 22 1 -0.45 -0.01 -0.11 0.08 0.01 -0.18 0.14 0.01 0.07 23 1 0.24 0.21 -0.04 0.08 0.04 -0.18 -0.02 -0.03 0.04 31 32 33 A' A' A" Frequencies -- 1096.0459 1099.5745 1101.8614 Red. masses -- 1.1757 5.0941 1.6996 Frc consts -- 0.8321 3.6288 1.2158 IR Inten -- 3.1951 2.8813 9.4049 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.04 0.01 0.07 0.00 0.00 0.01 2 8 0.01 0.02 0.00 0.17 0.23 0.00 0.00 0.00 -0.03 3 6 0.00 -0.03 0.00 0.04 0.01 -0.07 0.00 0.00 0.01 4 6 0.03 0.05 0.03 -0.19 -0.23 -0.01 -0.01 0.04 0.02 5 6 0.03 0.05 -0.03 -0.19 -0.23 0.01 0.01 -0.04 0.02 6 1 -0.22 -0.32 0.56 -0.33 -0.36 0.23 0.14 -0.11 -0.09 7 1 -0.22 -0.32 -0.56 -0.33 -0.36 -0.23 -0.14 0.11 -0.09 8 8 -0.01 -0.01 0.03 0.04 0.06 -0.13 0.00 0.00 0.01 9 8 -0.01 -0.01 -0.03 0.04 0.06 0.13 0.00 0.00 0.01 10 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.05 0.00 11 6 -0.02 0.01 0.01 0.02 -0.01 -0.02 -0.08 0.06 -0.08 12 1 -0.01 0.01 0.00 0.02 -0.01 -0.03 -0.20 -0.15 0.36 13 1 -0.04 -0.13 -0.01 0.09 0.15 0.00 -0.02 -0.15 -0.11 14 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.05 0.00 15 6 -0.02 0.01 -0.01 0.02 -0.01 0.02 0.08 -0.06 -0.08 16 1 -0.01 0.01 0.00 0.02 -0.01 0.03 0.20 0.15 0.36 17 1 -0.04 -0.13 0.01 0.09 0.15 0.00 0.02 0.15 -0.11 18 6 0.01 0.00 0.02 -0.01 0.00 -0.02 -0.10 0.02 0.01 19 1 0.03 0.02 -0.03 -0.01 -0.01 0.00 -0.12 -0.07 0.26 20 1 -0.05 -0.01 0.11 0.04 0.00 -0.10 -0.27 -0.12 0.17 21 6 0.01 0.00 -0.02 -0.01 0.00 0.02 0.10 -0.02 0.01 22 1 0.03 0.02 0.03 -0.01 -0.01 0.00 0.12 0.07 0.26 23 1 -0.05 -0.01 -0.11 0.04 0.00 0.10 0.27 0.12 0.17 34 35 36 A' A" A' Frequencies -- 1160.6082 1167.4906 1182.3572 Red. masses -- 1.1602 1.1565 1.2243 Frc consts -- 0.9208 0.9287 1.0084 IR Inten -- 1.3415 3.2324 0.6676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 3 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 5 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 6 1 -0.01 0.09 -0.03 -0.01 0.02 0.00 -0.02 0.08 -0.03 7 1 -0.01 0.09 0.03 0.01 -0.02 0.00 -0.02 0.08 0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 6 -0.03 -0.03 -0.03 0.00 0.00 0.01 0.03 0.04 0.02 11 6 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.04 -0.02 0.04 12 1 -0.04 -0.03 -0.01 -0.01 -0.01 0.03 0.22 0.21 -0.41 13 1 0.08 0.12 -0.02 0.12 0.06 0.00 -0.38 -0.20 0.05 14 6 -0.03 -0.03 0.03 0.00 0.00 0.01 0.03 0.04 -0.02 15 6 0.01 -0.03 0.03 -0.01 0.01 0.00 0.04 -0.02 -0.04 16 1 -0.04 -0.03 0.01 0.01 0.01 0.03 0.22 0.21 0.41 17 1 0.08 0.12 0.02 -0.12 -0.06 0.00 -0.38 -0.20 -0.05 18 6 0.02 0.05 0.00 -0.02 0.08 0.00 -0.05 -0.01 0.02 19 1 0.30 0.09 -0.35 -0.08 -0.07 0.41 -0.01 0.02 -0.08 20 1 -0.29 -0.09 0.38 0.17 0.02 -0.51 -0.12 -0.05 0.10 21 6 0.02 0.05 0.00 0.02 -0.08 0.00 -0.05 -0.01 -0.02 22 1 0.30 0.09 0.35 0.08 0.07 0.41 -0.01 0.02 0.08 23 1 -0.29 -0.09 -0.38 -0.17 -0.02 -0.51 -0.12 -0.05 -0.10 37 38 39 A" A' A" Frequencies -- 1198.6633 1203.1298 1208.2329 Red. masses -- 1.4796 1.5022 2.0236 Frc consts -- 1.2525 1.2812 1.7405 IR Inten -- 92.3908 0.8518 162.4234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.07 0.00 0.00 0.00 0.07 0.08 -0.10 2 8 0.00 0.00 -0.12 0.01 0.00 0.00 0.00 0.00 0.18 3 6 0.05 0.05 0.07 0.00 0.00 0.00 -0.07 -0.08 -0.10 4 6 -0.02 -0.01 -0.02 0.00 -0.02 0.01 0.02 0.01 0.03 5 6 0.02 0.01 -0.02 0.00 -0.02 -0.01 -0.02 -0.01 0.03 6 1 -0.08 -0.11 0.12 -0.03 0.07 -0.01 0.11 0.21 -0.21 7 1 0.08 0.11 0.12 -0.03 0.07 0.01 -0.11 -0.21 -0.21 8 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 9 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 10 6 0.01 0.00 0.02 0.04 0.07 0.05 0.01 0.00 0.01 11 6 0.02 0.01 -0.01 0.02 -0.03 0.09 0.01 0.02 -0.01 12 1 -0.09 -0.11 0.27 -0.10 -0.21 0.55 -0.09 -0.10 0.26 13 1 0.47 0.31 -0.01 -0.22 -0.11 0.10 0.42 0.25 -0.01 14 6 -0.01 0.00 0.02 0.04 0.07 -0.05 -0.01 0.00 0.01 15 6 -0.02 -0.01 -0.01 0.02 -0.03 -0.09 -0.01 -0.02 -0.01 16 1 0.09 0.11 0.27 -0.10 -0.21 -0.55 0.09 0.10 0.26 17 1 -0.47 -0.31 -0.01 -0.22 -0.11 -0.10 -0.42 -0.25 -0.01 18 6 0.01 -0.01 -0.01 -0.03 0.00 -0.04 0.01 -0.01 -0.01 19 1 0.06 0.03 -0.18 -0.04 0.01 -0.06 0.07 0.04 -0.19 20 1 0.04 0.01 -0.04 -0.15 -0.07 0.10 -0.01 -0.01 0.02 21 6 -0.01 0.01 -0.01 -0.03 0.00 0.04 -0.01 0.01 -0.01 22 1 -0.06 -0.03 -0.18 -0.04 0.01 0.06 -0.07 -0.04 -0.19 23 1 -0.04 -0.01 -0.04 -0.15 -0.07 -0.10 0.01 0.01 0.02 40 41 42 A' A" A" Frequencies -- 1242.7466 1303.9830 1335.8779 Red. masses -- 1.1073 2.6330 1.3208 Frc consts -- 1.0076 2.6378 1.3887 IR Inten -- 3.1980 0.0539 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.07 -0.03 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.05 -0.07 -0.03 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.16 0.17 -0.09 0.01 0.01 0.00 5 6 0.00 -0.01 -0.01 -0.16 -0.17 -0.09 -0.01 -0.01 0.00 6 1 -0.02 0.05 0.00 -0.21 -0.21 0.57 0.00 -0.02 0.03 7 1 -0.02 0.05 0.00 0.21 0.21 0.57 0.00 0.02 0.03 8 8 0.00 0.00 0.00 -0.02 -0.02 0.05 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 0.02 0.05 0.00 0.00 0.00 10 6 0.02 0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.03 0.06 11 6 0.00 -0.01 0.02 0.00 0.01 0.01 -0.07 -0.04 -0.02 12 1 0.04 0.03 -0.04 -0.02 -0.03 0.07 0.14 0.18 -0.39 13 1 0.23 0.12 0.01 0.00 -0.03 0.00 0.31 0.20 -0.02 14 6 0.02 0.02 0.01 0.00 0.00 -0.01 0.02 0.03 0.06 15 6 0.00 -0.01 -0.02 0.00 -0.01 0.01 0.07 0.04 -0.02 16 1 0.04 0.03 0.04 0.02 0.03 0.07 -0.14 -0.18 -0.39 17 1 0.23 0.12 -0.01 0.00 0.03 0.00 -0.31 -0.20 -0.02 18 6 0.00 0.00 0.05 0.00 0.00 0.01 0.01 -0.01 -0.05 19 1 -0.28 -0.06 0.40 0.02 0.01 -0.05 -0.16 -0.05 0.23 20 1 -0.22 -0.07 0.36 0.00 -0.02 -0.03 -0.12 -0.02 0.22 21 6 0.00 0.00 -0.05 0.00 0.00 0.01 -0.01 0.01 -0.05 22 1 -0.28 -0.06 -0.40 -0.02 -0.01 -0.05 0.16 0.05 0.23 23 1 -0.22 -0.07 -0.36 0.00 0.02 -0.03 0.12 0.02 0.22 43 44 45 A' A" A' Frequencies -- 1391.4960 1401.5196 1409.3569 Red. masses -- 8.1498 1.1166 3.5039 Frc consts -- 9.2974 1.2923 4.1005 IR Inten -- 220.3969 5.3827 1.5334 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.33 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.20 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 0.33 0.22 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.09 -0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.20 -0.23 0.25 0.00 0.00 0.01 -0.02 0.01 0.01 7 1 -0.20 -0.23 -0.25 0.00 0.00 0.01 -0.02 0.01 -0.01 8 8 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 0.02 0.03 11 6 -0.01 -0.01 0.00 0.02 0.00 0.02 0.04 -0.01 0.09 12 1 0.02 0.00 0.00 -0.02 -0.03 0.06 0.01 -0.04 0.11 13 1 -0.02 -0.01 0.01 0.01 0.00 0.02 0.35 0.14 0.07 14 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.03 15 6 -0.01 -0.01 0.00 -0.02 0.00 0.02 0.04 -0.01 -0.09 16 1 0.02 0.00 0.00 0.02 0.03 0.06 0.01 -0.04 -0.11 17 1 -0.02 -0.01 -0.01 -0.01 0.00 0.02 0.35 0.14 -0.07 18 6 -0.01 0.00 -0.02 -0.03 -0.01 -0.06 -0.12 -0.03 0.29 19 1 0.13 -0.06 0.04 0.39 -0.23 0.24 0.27 0.05 -0.27 20 1 0.05 0.10 0.08 0.19 0.35 0.25 0.19 0.07 -0.19 21 6 -0.01 0.00 0.02 0.03 0.01 -0.06 -0.12 -0.03 -0.29 22 1 0.13 -0.06 -0.04 -0.39 0.23 0.24 0.27 0.05 0.27 23 1 0.05 0.10 -0.08 -0.19 -0.35 0.25 0.19 0.07 0.19 46 47 48 A' A" A' Frequencies -- 1415.1783 1442.3677 1470.9279 Red. masses -- 1.1211 2.2877 6.0547 Frc consts -- 1.3228 2.8042 7.7183 IR Inten -- 3.2430 2.8727 95.6432 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.01 0.03 2 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.03 0.01 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.10 0.38 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.10 -0.38 6 1 -0.01 -0.02 0.01 -0.01 0.02 0.00 0.07 0.37 0.07 7 1 -0.01 -0.02 -0.01 0.01 -0.02 0.00 0.07 0.37 -0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 10 6 -0.01 -0.01 -0.01 0.02 0.03 -0.05 0.06 0.07 -0.15 11 6 0.00 0.00 -0.01 0.08 0.02 0.07 -0.18 -0.02 0.06 12 1 -0.01 -0.01 0.00 -0.07 -0.11 0.23 0.06 -0.01 -0.06 13 1 0.01 0.00 -0.01 -0.02 -0.05 0.07 0.11 -0.13 0.01 14 6 -0.01 -0.01 0.01 -0.02 -0.03 -0.05 0.06 0.07 0.15 15 6 0.00 0.00 0.01 -0.08 -0.02 0.07 -0.18 -0.02 -0.06 16 1 -0.01 -0.01 0.00 0.07 0.11 0.23 0.06 -0.01 0.06 17 1 0.01 0.00 0.01 0.02 0.05 0.07 0.11 -0.13 -0.01 18 6 0.05 0.01 0.04 0.17 0.05 -0.10 0.06 0.00 0.01 19 1 -0.40 0.23 -0.24 -0.32 0.02 0.33 0.08 0.02 -0.11 20 1 -0.19 -0.35 -0.25 -0.23 -0.15 0.28 0.17 0.04 -0.19 21 6 0.05 0.01 -0.04 -0.17 -0.05 -0.10 0.06 0.00 -0.01 22 1 -0.40 0.23 0.24 0.32 -0.02 0.33 0.08 0.02 0.11 23 1 -0.19 -0.35 0.25 0.23 0.15 0.28 0.17 0.04 0.19 49 50 51 A' A' A" Frequencies -- 1544.1315 1665.8621 1691.9534 Red. masses -- 4.5779 9.5885 8.3910 Frc consts -- 6.4311 15.6776 14.1528 IR Inten -- 1.9040 14.3173 17.1397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 2 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 4 6 0.00 -0.01 0.07 -0.03 0.01 0.33 -0.01 0.01 0.00 5 6 0.00 -0.01 -0.07 -0.03 0.01 -0.33 0.01 -0.01 0.00 6 1 0.01 0.07 0.02 0.18 0.09 0.05 0.00 0.01 0.00 7 1 0.01 0.07 -0.02 0.18 0.09 -0.05 0.00 -0.01 0.00 8 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 10 6 -0.08 -0.09 -0.24 -0.12 -0.14 0.44 -0.23 -0.25 0.19 11 6 0.22 0.17 -0.01 0.16 0.11 -0.12 0.31 0.26 -0.13 12 1 -0.23 -0.26 0.15 0.00 0.08 0.02 -0.03 0.02 -0.31 13 1 -0.29 -0.25 -0.05 0.08 0.10 -0.10 -0.13 -0.04 -0.15 14 6 -0.08 -0.09 0.24 -0.12 -0.14 -0.44 0.23 0.25 0.19 15 6 0.22 0.17 0.01 0.16 0.11 0.12 -0.31 -0.26 -0.13 16 1 -0.23 -0.26 -0.15 0.00 0.08 -0.02 0.03 -0.02 -0.31 17 1 -0.29 -0.25 0.05 0.08 0.10 0.10 0.13 0.04 -0.15 18 6 -0.08 -0.03 0.03 -0.03 0.00 -0.02 0.08 0.03 -0.01 19 1 -0.13 -0.03 0.12 -0.11 0.01 0.08 0.15 -0.01 -0.05 20 1 -0.05 0.00 0.08 -0.08 -0.04 0.08 0.04 0.03 -0.01 21 6 -0.08 -0.03 -0.03 -0.03 0.00 0.02 -0.08 -0.03 -0.01 22 1 -0.13 -0.03 -0.12 -0.11 0.01 -0.08 -0.15 0.01 -0.05 23 1 -0.05 0.00 -0.08 -0.08 -0.04 -0.08 -0.04 -0.03 -0.01 52 53 54 A" A' A" Frequencies -- 2098.6472 2176.0223 2980.7602 Red. masses -- 13.1566 12.8711 1.0869 Frc consts -- 34.1406 35.9080 5.6899 IR Inten -- 632.3181 202.2871 0.0433 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.26 0.49 0.17 0.23 0.53 0.00 0.00 0.00 2 8 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 3 6 -0.19 -0.26 0.49 0.17 0.23 -0.53 0.00 0.00 0.00 4 6 0.03 0.03 -0.04 -0.04 -0.05 -0.01 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.04 -0.04 -0.05 0.01 0.00 0.00 0.00 6 1 -0.03 0.00 0.02 -0.04 -0.02 -0.07 0.00 0.00 0.00 7 1 0.03 0.00 0.02 -0.04 -0.02 0.07 0.00 0.00 0.00 8 8 0.11 0.15 -0.34 -0.10 -0.14 0.31 0.00 0.00 0.00 9 8 -0.11 -0.15 -0.34 -0.10 -0.14 -0.31 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 19 1 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.14 0.40 0.16 20 1 -0.01 0.00 0.00 0.00 0.00 0.01 -0.38 0.34 -0.18 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 22 1 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.14 -0.40 0.16 23 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.38 -0.34 -0.18 55 56 57 A' A' A" Frequencies -- 3003.4332 3071.9714 3073.2076 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8263 5.8521 IR Inten -- 17.1042 11.7182 4.7080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 6 -0.02 0.06 0.00 0.03 0.02 0.02 -0.03 -0.01 -0.03 19 1 -0.14 -0.38 -0.16 -0.14 -0.50 -0.18 0.13 0.49 0.18 20 1 0.39 -0.34 0.19 -0.30 0.30 -0.13 0.31 -0.31 0.14 21 6 -0.02 0.06 0.00 0.03 0.02 -0.02 0.03 0.01 -0.03 22 1 -0.14 -0.38 0.16 -0.14 -0.50 0.18 -0.13 -0.49 0.18 23 1 0.39 -0.34 -0.19 -0.30 0.30 0.13 -0.31 0.31 0.14 58 59 60 A" A' A" Frequencies -- 3165.2051 3166.3711 3186.6490 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4457 IR Inten -- 57.6701 4.6742 32.5568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.01 0.01 0.00 0.04 0.03 0.03 11 6 0.00 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 0.01 12 1 -0.07 -0.06 -0.06 -0.10 -0.08 -0.08 -0.46 -0.39 -0.35 13 1 0.07 -0.10 0.69 0.07 -0.10 0.68 -0.01 0.02 -0.11 14 6 -0.01 0.00 0.00 0.01 0.01 0.00 -0.04 -0.03 0.03 15 6 0.00 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 16 1 0.07 0.06 -0.06 -0.10 -0.08 0.08 0.46 0.39 -0.35 17 1 -0.07 0.10 0.69 0.07 -0.10 -0.68 0.01 -0.02 -0.11 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 -0.01 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 61 62 63 A' A" A' Frequencies -- 3196.8502 3224.4188 3230.5230 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6193 6.6844 IR Inten -- 59.2248 46.2894 82.8580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 -0.02 -0.04 -0.04 -0.02 -0.04 5 6 0.00 0.00 0.00 0.04 0.02 -0.04 -0.04 -0.02 0.04 6 1 -0.02 -0.01 -0.02 0.52 0.24 0.41 0.52 0.23 0.41 7 1 -0.02 -0.01 0.02 -0.52 -0.24 0.41 0.52 0.23 -0.41 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.45 0.38 0.35 0.00 0.00 0.00 0.01 0.01 0.01 13 1 0.01 -0.02 0.14 0.00 0.00 0.02 0.00 0.00 0.02 14 6 -0.04 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.45 0.38 -0.35 0.00 0.00 0.00 0.01 0.01 -0.01 17 1 0.01 -0.02 -0.14 0.00 0.00 0.02 0.00 0.00 -0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 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 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.206052048.619592671.79644 X -0.00254 0.00000 1.00000 Y 1.00000 0.00000 0.00254 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22007 0.88095 0.67548 1 imaginary frequencies ignored. Zero-point vibrational energy 486504.6 (Joules/Mol) 116.27740 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.48 178.28 200.33 241.00 314.94 (Kelvin) 337.70 370.94 517.10 562.03 642.31 720.50 798.38 837.29 865.46 970.08 1004.38 1056.63 1110.09 1154.46 1179.44 1262.72 1283.13 1397.13 1405.30 1416.94 1434.29 1523.85 1530.62 1538.01 1576.96 1582.04 1585.33 1669.85 1679.76 1701.15 1724.61 1731.03 1738.38 1788.03 1876.14 1922.03 2002.05 2016.47 2027.75 2036.12 2075.24 2116.33 2221.66 2396.80 2434.34 3019.48 3130.81 4288.64 4321.27 4419.88 4421.65 4554.02 4555.70 4584.87 4599.55 4639.21 4648.00 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149536 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.307 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.281 26.398 Vibration 1 0.597 1.973 4.431 Vibration 2 0.610 1.929 3.038 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.843 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.369 0.807 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165321D-68 -68.781673 -158.375655 Total V=0 0.281937D+17 16.450152 37.877874 Vib (Bot) 0.173787D-82 -82.759982 -190.561900 Vib (Bot) 1 0.339586D+01 0.530950 1.222558 Vib (Bot) 2 0.164769D+01 0.216876 0.499376 Vib (Bot) 3 0.146063D+01 0.164539 0.378865 Vib (Bot) 4 0.120407D+01 0.080652 0.185708 Vib (Bot) 5 0.904067D+00 -0.043799 -0.100852 Vib (Bot) 6 0.837386D+00 -0.077074 -0.177470 Vib (Bot) 7 0.754182D+00 -0.122524 -0.282121 Vib (Bot) 8 0.510184D+00 -0.292274 -0.672985 Vib (Bot) 9 0.459386D+00 -0.337822 -0.777865 Vib (Bot) 10 0.385245D+00 -0.414264 -0.953877 Vib (Bot) 11 0.327973D+00 -0.484162 -1.114824 Vib (Bot) 12 0.281480D+00 -0.550553 -1.267695 Vib (Bot) 13 0.261339D+00 -0.582796 -1.341937 Vib (Bot) 14 0.247844D+00 -0.605822 -1.394956 Vib (V=0) 0.296376D+03 2.471843 5.691629 Vib (V=0) 1 0.393248D+01 0.594666 1.369269 Vib (V=0) 2 0.222189D+01 0.346722 0.798357 Vib (V=0) 3 0.204383D+01 0.310446 0.714828 Vib (V=0) 4 0.180376D+01 0.256178 0.589873 Vib (V=0) 5 0.153312D+01 0.185576 0.427305 Vib (V=0) 6 0.147530D+01 0.168881 0.388863 Vib (V=0) 7 0.140487D+01 0.147636 0.339945 Vib (V=0) 8 0.121434D+01 0.084342 0.194204 Vib (V=0) 9 0.117900D+01 0.071512 0.164663 Vib (V=0) 10 0.113120D+01 0.053539 0.123279 Vib (V=0) 11 0.109797D+01 0.040590 0.093462 Vib (V=0) 12 0.107379D+01 0.030918 0.071191 Vib (V=0) 13 0.106418D+01 0.027015 0.062204 Vib (V=0) 14 0.105806D+01 0.024509 0.056433 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101858D+07 6.007993 13.833915 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003879 -0.000007151 -0.000009489 2 8 0.000008449 0.000015197 0.000000000 3 6 0.000003879 -0.000007151 0.000009489 4 6 0.000016162 0.000007187 -0.000140327 5 6 0.000016162 0.000007187 0.000140327 6 1 0.000019032 0.000024052 -0.000007640 7 1 0.000019032 0.000024052 0.000007640 8 8 -0.000004558 -0.000003199 0.000002264 9 8 -0.000004558 -0.000003199 -0.000002264 10 6 -0.000073583 0.000075921 0.000080045 11 6 0.000033808 -0.000105926 -0.000042687 12 1 -0.000001245 0.000000650 0.000001487 13 1 0.000004714 0.000006194 -0.000002793 14 6 -0.000073583 0.000075921 -0.000080045 15 6 0.000033808 -0.000105926 0.000042687 16 1 -0.000001245 0.000000650 -0.000001487 17 1 0.000004714 0.000006194 0.000002793 18 6 -0.000001406 0.000002901 -0.000005114 19 1 -0.000003164 -0.000003560 -0.000004211 20 1 0.000002136 -0.000004669 0.000004709 21 6 -0.000001406 0.000002901 0.000005114 22 1 -0.000003164 -0.000003560 0.000004211 23 1 0.000002136 -0.000004669 -0.000004709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140327 RMS 0.000039312 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120334 RMS 0.000018077 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06898 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01803 0.01814 Eigenvalues --- 0.02283 0.02495 0.02718 0.03329 0.03390 Eigenvalues --- 0.03488 0.03513 0.03672 0.03788 0.03817 Eigenvalues --- 0.03884 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06516 0.07151 0.07719 0.07986 0.08413 Eigenvalues --- 0.09239 0.11053 0.11084 0.11591 0.12004 Eigenvalues --- 0.13308 0.14381 0.16820 0.17317 0.25817 Eigenvalues --- 0.30816 0.31428 0.31614 0.32106 0.33622 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37291 0.38077 0.38877 0.39481 0.40230 Eigenvalues --- 0.40623 0.43481 0.50263 0.53268 0.60950 Eigenvalues --- 0.67513 1.17543 1.18483 Eigenvectors required to have negative eigenvalues: R11 R9 R7 D18 D20 1 0.56843 0.56843 -0.14906 -0.13622 0.13622 R12 R17 R14 D49 D65 1 -0.13099 -0.13099 0.12991 0.11390 -0.11390 Angle between quadratic step and forces= 78.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022710 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.01D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66384 0.00000 0.00000 -0.00002 -0.00002 2.66382 R2 2.81230 0.00000 0.00000 -0.00002 -0.00002 2.81227 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 2.66384 0.00000 0.00000 -0.00002 -0.00002 2.66382 R5 2.81230 0.00000 0.00000 -0.00002 -0.00002 2.81227 R6 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R7 2.66460 0.00011 0.00000 0.00012 0.00012 2.66472 R8 2.06470 0.00000 0.00000 -0.00003 -0.00003 2.06467 R9 4.10111 -0.00005 0.00000 0.00034 0.00034 4.10145 R10 2.06470 0.00000 0.00000 -0.00003 -0.00003 2.06467 R11 4.10111 -0.00005 0.00000 0.00034 0.00034 4.10145 R12 2.63488 0.00012 0.00000 0.00011 0.00011 2.63499 R13 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R14 2.63951 -0.00003 0.00000 -0.00002 -0.00002 2.63950 R15 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R16 2.81528 0.00000 0.00000 -0.00004 -0.00004 2.81524 R17 2.63488 0.00012 0.00000 0.00011 0.00011 2.63499 R18 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R19 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R20 2.81528 0.00000 0.00000 -0.00004 -0.00004 2.81524 R21 2.12407 0.00000 0.00000 0.00002 0.00002 2.12409 R22 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R23 2.87634 0.00001 0.00000 -0.00003 -0.00003 2.87632 R24 2.12407 0.00000 0.00000 0.00002 0.00002 2.12409 R25 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 A1 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A2 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A3 2.35359 0.00000 0.00000 -0.00001 -0.00001 2.35357 A4 1.88351 0.00002 0.00000 0.00000 0.00000 1.88351 A5 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A6 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A7 2.35359 0.00000 0.00000 -0.00001 -0.00001 2.35357 A8 1.86729 -0.00001 0.00000 -0.00002 -0.00002 1.86726 A9 2.10139 0.00001 0.00000 0.00016 0.00016 2.10155 A10 1.73801 0.00001 0.00000 0.00015 0.00015 1.73816 A11 2.19859 0.00001 0.00000 0.00019 0.00019 2.19878 A12 1.87518 0.00000 0.00000 -0.00002 -0.00002 1.87516 A13 1.56491 -0.00001 0.00000 -0.00068 -0.00068 1.56423 A14 1.86729 -0.00001 0.00000 -0.00002 -0.00002 1.86726 A15 2.10139 0.00001 0.00000 0.00016 0.00016 2.10155 A16 1.73801 0.00001 0.00000 0.00015 0.00015 1.73816 A17 2.19859 0.00001 0.00000 0.00019 0.00019 2.19878 A18 1.87518 0.00000 0.00000 -0.00002 -0.00002 1.87516 A19 1.56491 -0.00001 0.00000 -0.00068 -0.00068 1.56423 A20 2.10782 0.00001 0.00000 -0.00002 -0.00002 2.10780 A21 2.06150 -0.00001 0.00000 0.00002 0.00002 2.06152 A22 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A23 1.61862 0.00000 0.00000 -0.00009 -0.00009 1.61852 A24 1.70247 0.00000 0.00000 0.00016 0.00016 1.70263 A25 1.74203 -0.00001 0.00000 -0.00019 -0.00019 1.74184 A26 2.10287 0.00000 0.00000 -0.00006 -0.00006 2.10281 A27 2.08895 0.00000 0.00000 0.00012 0.00012 2.08907 A28 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A29 2.06150 -0.00001 0.00000 0.00002 0.00002 2.06152 A30 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A31 2.10782 0.00001 0.00000 -0.00002 -0.00002 2.10780 A32 1.61862 0.00000 0.00000 -0.00009 -0.00009 1.61852 A33 1.70247 0.00000 0.00000 0.00016 0.00016 1.70263 A34 1.74203 -0.00001 0.00000 -0.00019 -0.00019 1.74184 A35 2.10287 0.00000 0.00000 -0.00006 -0.00006 2.10281 A36 2.08895 0.00000 0.00000 0.00012 0.00012 2.08907 A37 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A38 1.92420 0.00000 0.00000 -0.00004 -0.00004 1.92416 A39 1.87295 0.00000 0.00000 0.00005 0.00005 1.87300 A40 1.98121 0.00001 0.00000 0.00004 0.00004 1.98125 A41 1.85507 0.00000 0.00000 -0.00004 -0.00004 1.85503 A42 1.92039 0.00000 0.00000 -0.00008 -0.00008 1.92031 A43 1.90507 0.00000 0.00000 0.00007 0.00007 1.90514 A44 1.98121 0.00001 0.00000 0.00004 0.00004 1.98125 A45 1.92420 0.00000 0.00000 -0.00004 -0.00004 1.92416 A46 1.87295 0.00000 0.00000 0.00005 0.00005 1.87300 A47 1.92039 0.00000 0.00000 -0.00008 -0.00008 1.92031 A48 1.90507 0.00000 0.00000 0.00007 0.00007 1.90514 A49 1.85507 0.00000 0.00000 -0.00004 -0.00004 1.85503 D1 -0.01573 0.00000 0.00000 -0.00040 -0.00040 -0.01613 D2 3.12363 0.00000 0.00000 -0.00047 -0.00047 3.12316 D3 0.00968 0.00000 0.00000 0.00025 0.00025 0.00992 D4 2.68069 0.00001 0.00000 0.00089 0.00089 2.68159 D5 -1.93946 0.00000 0.00000 0.00022 0.00022 -1.93924 D6 -3.12908 0.00000 0.00000 0.00034 0.00034 -3.12875 D7 -0.45807 0.00001 0.00000 0.00098 0.00098 -0.45709 D8 1.20497 0.00000 0.00000 0.00031 0.00031 1.20527 D9 0.01573 0.00000 0.00000 0.00040 0.00040 0.01613 D10 -3.12363 0.00000 0.00000 0.00047 0.00047 -3.12316 D11 -0.00968 0.00000 0.00000 -0.00025 -0.00025 -0.00992 D12 -2.68069 -0.00001 0.00000 -0.00089 -0.00089 -2.68159 D13 1.93946 0.00000 0.00000 -0.00022 -0.00022 1.93924 D14 3.12908 0.00000 0.00000 -0.00034 -0.00034 3.12875 D15 0.45807 -0.00001 0.00000 -0.00098 -0.00098 0.45709 D16 -1.20497 0.00000 0.00000 -0.00031 -0.00031 -1.20527 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.63729 -0.00001 0.00000 -0.00068 -0.00068 -2.63797 D19 1.85290 0.00001 0.00000 0.00015 0.00015 1.85306 D20 2.63729 0.00001 0.00000 0.00068 0.00068 2.63797 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.79299 0.00002 0.00000 0.00083 0.00083 -1.79216 D23 -1.85290 -0.00001 0.00000 -0.00015 -0.00015 -1.85306 D24 1.79299 -0.00002 0.00000 -0.00083 -0.00083 1.79216 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97906 0.00001 0.00000 -0.00005 -0.00005 -2.97911 D27 1.18803 0.00000 0.00000 0.00000 0.00000 1.18804 D28 -0.87135 0.00001 0.00000 0.00002 0.00002 -0.87134 D29 -1.03613 -0.00001 0.00000 -0.00002 -0.00002 -1.03615 D30 3.13096 -0.00001 0.00000 0.00003 0.00003 3.13099 D31 1.07157 -0.00001 0.00000 0.00005 0.00005 1.07162 D32 1.19556 0.00000 0.00000 -0.00009 -0.00009 1.19547 D33 -0.92054 0.00000 0.00000 -0.00004 -0.00004 -0.92058 D34 -2.97992 0.00000 0.00000 -0.00003 -0.00003 -2.97995 D35 2.97906 -0.00001 0.00000 0.00005 0.00005 2.97911 D36 -1.18803 0.00000 0.00000 0.00000 0.00000 -1.18804 D37 0.87135 -0.00001 0.00000 -0.00002 -0.00002 0.87134 D38 1.03613 0.00001 0.00000 0.00002 0.00002 1.03615 D39 -3.13096 0.00001 0.00000 -0.00003 -0.00003 -3.13099 D40 -1.07157 0.00001 0.00000 -0.00005 -0.00005 -1.07162 D41 -1.19556 0.00000 0.00000 0.00009 0.00009 -1.19547 D42 0.92054 0.00000 0.00000 0.00004 0.00004 0.92058 D43 2.97992 0.00000 0.00000 0.00003 0.00003 2.97995 D44 -1.77610 0.00000 0.00000 0.00006 0.00006 -1.77605 D45 -0.02360 0.00000 0.00000 0.00018 0.00018 -0.02342 D46 2.71073 0.00000 0.00000 0.00032 0.00032 2.71104 D47 1.19635 0.00000 0.00000 0.00007 0.00007 1.19642 D48 2.94884 0.00001 0.00000 0.00020 0.00020 2.94904 D49 -0.60001 0.00001 0.00000 0.00033 0.00033 -0.59968 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.97310 0.00000 0.00000 -0.00001 -0.00001 -2.97312 D52 2.97310 0.00000 0.00000 0.00001 0.00001 2.97312 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.15169 0.00000 0.00000 -0.00011 -0.00011 -1.15180 D55 1.01187 0.00000 0.00000 -0.00022 -0.00022 1.01165 D56 3.02505 -0.00001 0.00000 -0.00026 -0.00026 3.02479 D57 0.57416 0.00000 0.00000 -0.00031 -0.00031 0.57385 D58 2.73771 0.00000 0.00000 -0.00042 -0.00042 2.73730 D59 -1.53229 0.00000 0.00000 -0.00046 -0.00046 -1.53274 D60 -2.95649 0.00000 0.00000 -0.00019 -0.00019 -2.95669 D61 -0.79294 0.00000 0.00000 -0.00030 -0.00030 -0.79324 D62 1.22025 0.00000 0.00000 -0.00034 -0.00034 1.21991 D63 -1.19635 0.00000 0.00000 -0.00007 -0.00007 -1.19642 D64 -2.94884 -0.00001 0.00000 -0.00020 -0.00020 -2.94904 D65 0.60001 -0.00001 0.00000 -0.00033 -0.00033 0.59968 D66 1.77610 0.00000 0.00000 -0.00006 -0.00006 1.77605 D67 0.02360 0.00000 0.00000 -0.00018 -0.00018 0.02342 D68 -2.71073 0.00000 0.00000 -0.00032 -0.00032 -2.71104 D69 -1.01187 0.00000 0.00000 0.00022 0.00022 -1.01165 D70 -3.02505 0.00001 0.00000 0.00026 0.00026 -3.02479 D71 1.15169 0.00000 0.00000 0.00011 0.00011 1.15180 D72 -2.73771 0.00000 0.00000 0.00042 0.00042 -2.73730 D73 1.53229 0.00000 0.00000 0.00046 0.00046 1.53274 D74 -0.57416 0.00000 0.00000 0.00031 0.00031 -0.57385 D75 0.79294 0.00000 0.00000 0.00030 0.00030 0.79324 D76 -1.22025 0.00000 0.00000 0.00034 0.00034 -1.21991 D77 2.95649 0.00000 0.00000 0.00019 0.00019 2.95669 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.16562 0.00000 0.00000 0.00008 0.00008 -2.16554 D80 2.08825 0.00000 0.00000 0.00013 0.00013 2.08838 D81 2.16562 0.00000 0.00000 -0.00008 -0.00008 2.16554 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.02932 0.00000 0.00000 0.00005 0.00005 -2.02927 D84 -2.08825 0.00000 0.00000 -0.00013 -0.00013 -2.08838 D85 2.02932 0.00000 0.00000 -0.00005 -0.00005 2.02927 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000901 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-7.340729D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4882 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4096 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2205 -DE/DX = 0.0 ! ! R7 R(4,5) 1.41 -DE/DX = 0.0001 ! ! R8 R(4,6) 1.0926 -DE/DX = 0.0 ! ! R9 R(4,11) 2.1702 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0926 -DE/DX = 0.0 ! ! R11 R(5,15) 2.1702 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3943 -DE/DX = 0.0001 ! ! R13 R(10,12) 1.0995 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3968 -DE/DX = 0.0 ! ! R15 R(11,13) 1.1023 -DE/DX = 0.0 ! ! R16 R(11,21) 1.4898 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3943 -DE/DX = 0.0001 ! ! R18 R(14,16) 1.0995 -DE/DX = 0.0 ! ! R19 R(15,17) 1.1023 -DE/DX = 0.0 ! ! R20 R(15,18) 1.4898 -DE/DX = 0.0 ! ! R21 R(18,19) 1.124 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1262 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5221 -DE/DX = 0.0 ! ! R24 R(21,22) 1.124 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1262 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0497 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.0996 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.8506 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.917 -DE/DX = 0.0 ! ! A5 A(2,3,4) 109.0497 -DE/DX = 0.0 ! ! A6 A(2,3,8) 116.0996 -DE/DX = 0.0 ! ! A7 A(4,3,8) 134.8506 -DE/DX = 0.0 ! ! A8 A(3,4,5) 106.9877 -DE/DX = 0.0 ! ! A9 A(3,4,6) 120.401 -DE/DX = 0.0 ! ! A10 A(3,4,11) 99.5804 -DE/DX = 0.0 ! ! A11 A(5,4,6) 125.9701 -DE/DX = 0.0 ! ! A12 A(5,4,11) 107.4401 -DE/DX = 0.0 ! ! A13 A(6,4,11) 89.6627 -DE/DX = 0.0 ! ! A14 A(1,5,4) 106.9877 -DE/DX = 0.0 ! ! A15 A(1,5,7) 120.401 -DE/DX = 0.0 ! ! A16 A(1,5,15) 99.5804 -DE/DX = 0.0 ! ! A17 A(4,5,7) 125.9701 -DE/DX = 0.0 ! ! A18 A(4,5,15) 107.4401 -DE/DX = 0.0 ! ! A19 A(7,5,15) 89.6627 -DE/DX = 0.0 ! ! A20 A(11,10,12) 120.7691 -DE/DX = 0.0 ! ! A21 A(11,10,14) 118.1152 -DE/DX = 0.0 ! ! A22 A(12,10,14) 120.3946 -DE/DX = 0.0 ! ! A23 A(4,11,10) 92.7398 -DE/DX = 0.0 ! ! A24 A(4,11,13) 97.5444 -DE/DX = 0.0 ! ! A25 A(4,11,21) 99.811 -DE/DX = 0.0 ! ! A26 A(10,11,13) 120.4856 -DE/DX = 0.0 ! ! A27 A(10,11,21) 119.6882 -DE/DX = 0.0 ! ! A28 A(13,11,21) 115.8578 -DE/DX = 0.0 ! ! A29 A(10,14,15) 118.1152 -DE/DX = 0.0 ! ! A30 A(10,14,16) 120.3946 -DE/DX = 0.0 ! ! A31 A(15,14,16) 120.7691 -DE/DX = 0.0 ! ! A32 A(5,15,14) 92.7398 -DE/DX = 0.0 ! ! A33 A(5,15,17) 97.5444 -DE/DX = 0.0 ! ! A34 A(5,15,18) 99.811 -DE/DX = 0.0 ! ! A35 A(14,15,17) 120.4856 -DE/DX = 0.0 ! ! A36 A(14,15,18) 119.6882 -DE/DX = 0.0 ! ! A37 A(17,15,18) 115.8578 -DE/DX = 0.0 ! ! A38 A(15,18,19) 110.2484 -DE/DX = 0.0 ! ! A39 A(15,18,20) 107.3123 -DE/DX = 0.0 ! ! A40 A(15,18,21) 113.515 -DE/DX = 0.0 ! ! A41 A(19,18,20) 106.2876 -DE/DX = 0.0 ! ! A42 A(19,18,21) 110.0301 -DE/DX = 0.0 ! ! A43 A(20,18,21) 109.1524 -DE/DX = 0.0 ! ! A44 A(11,21,18) 113.515 -DE/DX = 0.0 ! ! A45 A(11,21,22) 110.2484 -DE/DX = 0.0 ! ! A46 A(11,21,23) 107.3123 -DE/DX = 0.0 ! ! A47 A(18,21,22) 110.0301 -DE/DX = 0.0 ! ! A48 A(18,21,23) 109.1524 -DE/DX = 0.0 ! ! A49 A(22,21,23) 106.2876 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.9012 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 178.9707 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.5544 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 153.5924 -DE/DX = 0.0 ! ! D5 D(2,1,5,15) -111.1228 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -179.2834 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) -26.2454 -DE/DX = 0.0 ! ! D8 D(9,1,5,15) 69.0394 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9012 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -178.9707 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.5544 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -153.5924 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) 111.1228 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 179.2834 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 26.2454 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) -69.0394 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -151.1058 -DE/DX = 0.0 ! ! D19 D(3,4,5,15) 106.1636 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) 151.1058 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) 0.0 -DE/DX = 0.0 ! ! D22 D(6,4,5,15) -102.7306 -DE/DX = 0.0 ! ! D23 D(11,4,5,1) -106.1636 -DE/DX = 0.0 ! ! D24 D(11,4,5,7) 102.7306 -DE/DX = 0.0 ! ! D25 D(11,4,5,15) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,11,10) -170.6874 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) 68.0692 -DE/DX = 0.0 ! ! D28 D(3,4,11,21) -49.9249 -DE/DX = 0.0 ! ! D29 D(5,4,11,10) -59.366 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) 179.3905 -DE/DX = 0.0 ! ! D31 D(5,4,11,21) 61.3965 -DE/DX = 0.0 ! ! D32 D(6,4,11,10) 68.5006 -DE/DX = 0.0 ! ! D33 D(6,4,11,13) -52.7428 -DE/DX = 0.0 ! ! D34 D(6,4,11,21) -170.7368 -DE/DX = 0.0 ! ! D35 D(1,5,15,14) 170.6874 -DE/DX = 0.0 ! ! D36 D(1,5,15,17) -68.0692 -DE/DX = 0.0 ! ! D37 D(1,5,15,18) 49.9249 -DE/DX = 0.0 ! ! D38 D(4,5,15,14) 59.366 -DE/DX = 0.0 ! ! D39 D(4,5,15,17) -179.3905 -DE/DX = 0.0 ! ! D40 D(4,5,15,18) -61.3965 -DE/DX = 0.0 ! ! D41 D(7,5,15,14) -68.5006 -DE/DX = 0.0 ! ! D42 D(7,5,15,17) 52.7428 -DE/DX = 0.0 ! ! D43 D(7,5,15,18) 170.7368 -DE/DX = 0.0 ! ! D44 D(12,10,11,4) -101.7631 -DE/DX = 0.0 ! ! D45 D(12,10,11,13) -1.3523 -DE/DX = 0.0 ! ! D46 D(12,10,11,21) 155.3132 -DE/DX = 0.0 ! ! D47 D(14,10,11,4) 68.5455 -DE/DX = 0.0 ! ! D48 D(14,10,11,13) 168.9563 -DE/DX = 0.0 ! ! D49 D(14,10,11,21) -34.3782 -DE/DX = 0.0 ! ! D50 D(11,10,14,15) 0.0 -DE/DX = 0.0 ! ! D51 D(11,10,14,16) -170.3463 -DE/DX = 0.0 ! ! D52 D(12,10,14,15) 170.3463 -DE/DX = 0.0 ! ! D53 D(12,10,14,16) 0.0 -DE/DX = 0.0 ! ! D54 D(4,11,21,18) -65.9868 -DE/DX = 0.0 ! ! D55 D(4,11,21,22) 57.9757 -DE/DX = 0.0 ! ! D56 D(4,11,21,23) 173.3227 -DE/DX = 0.0 ! ! D57 D(10,11,21,18) 32.8969 -DE/DX = 0.0 ! ! D58 D(10,11,21,22) 156.8594 -DE/DX = 0.0 ! ! D59 D(10,11,21,23) -87.7936 -DE/DX = 0.0 ! ! D60 D(13,11,21,18) -169.3946 -DE/DX = 0.0 ! ! D61 D(13,11,21,22) -45.4321 -DE/DX = 0.0 ! ! D62 D(13,11,21,23) 69.9149 -DE/DX = 0.0 ! ! D63 D(10,14,15,5) -68.5455 -DE/DX = 0.0 ! ! D64 D(10,14,15,17) -168.9563 -DE/DX = 0.0 ! ! D65 D(10,14,15,18) 34.3782 -DE/DX = 0.0 ! ! D66 D(16,14,15,5) 101.7631 -DE/DX = 0.0 ! ! D67 D(16,14,15,17) 1.3523 -DE/DX = 0.0 ! ! D68 D(16,14,15,18) -155.3132 -DE/DX = 0.0 ! ! D69 D(5,15,18,19) -57.9757 -DE/DX = 0.0 ! ! D70 D(5,15,18,20) -173.3227 -DE/DX = 0.0 ! ! D71 D(5,15,18,21) 65.9868 -DE/DX = 0.0 ! ! D72 D(14,15,18,19) -156.8594 -DE/DX = 0.0 ! ! D73 D(14,15,18,20) 87.7936 -DE/DX = 0.0 ! ! D74 D(14,15,18,21) -32.8969 -DE/DX = 0.0 ! ! D75 D(17,15,18,19) 45.4321 -DE/DX = 0.0 ! ! D76 D(17,15,18,20) -69.9149 -DE/DX = 0.0 ! ! D77 D(17,15,18,21) 169.3946 -DE/DX = 0.0 ! ! D78 D(15,18,21,11) 0.0 -DE/DX = 0.0 ! ! D79 D(15,18,21,22) -124.0811 -DE/DX = 0.0 ! ! D80 D(15,18,21,23) 119.6477 -DE/DX = 0.0 ! ! D81 D(19,18,21,11) 124.0811 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -116.2713 -DE/DX = 0.0 ! ! D84 D(20,18,21,11) -119.6477 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 116.2713 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RAM1|ZDO|C10H10O3|JOH13|08-Dec-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|C,-0.2350760513,-1.4271489881,1.1398246054|O,0. 2783218932,-2.0785437534,0.0000000024|C,-0.2350760513,-1.4271489907,-1 .1398246021|C,-1.0986034271,-0.2957703127,-0.7050223402|C,-1.098603427 1,-0.2957703111,0.7050223408|H,-1.9079588747,0.0604060351,-1.346771323 8|H,-1.9079588747,0.0604060382,1.3467713237|O,0.1024222887,-1.88717144 6,-2.2187964784|O,0.1024222887,-1.887171441,2.2187964828|C,-0.66676320 08,2.3035990664,-0.6983846887|C,0.1324746427,1.3689281921,-1.355452966 8|H,-1.3952526255,2.9108242126,-1.2546744113|H,0.0291990937,1.20972821 12,-2.4412458324|C,-0.6667632008,2.303599068,0.6983846834|C,0.13247464 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:43:32 2015.