Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5848. 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 18-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\endo TS opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=3,28=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60059 -0.70469 1.45227 C 0.99119 -1.35677 0.29051 C 0.9896 1.3565 0.29131 C 0.59989 0.70324 1.45281 H 0.13899 -1.25065 2.26977 H 0.13791 1.24817 2.27075 C -0.6224 -0.69931 -0.95625 H -0.29485 -1.41367 -1.68712 C -0.62233 0.70005 -0.95542 H -0.29564 1.41492 -1.68627 H 0.83485 2.42989 0.18974 H 0.83697 -2.43009 0.18777 C 2.08075 0.77201 -0.57371 H 2.01862 1.1583 -1.60786 H 3.05395 1.13775 -0.1812 C 2.08127 -0.77055 -0.57458 H 2.01861 -1.15572 -1.60912 H 3.05504 -1.13607 -0.18326 O -1.74889 -1.16436 -0.24439 O -1.74933 1.16414 -0.24342 C -2.40386 -0.00043 0.32811 H -3.44942 -0.00048 -0.00437 H -2.23751 -0.00092 1.41329 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1425 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1409 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3994 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0733 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.453 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0438 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.888 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1467 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5231 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1281 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.01 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0977 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2309 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5133 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5598 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.119 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.9931 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0993 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2658 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.509 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0375 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1509 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8891 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8323 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.847 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.917 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7607 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5779 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2225 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8789 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8876 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.9227 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7343 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2105 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.5628 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0959 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6421 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8058 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3424 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4176 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2087 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8079 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.0928 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6457 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4172 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2088 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.34 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1306 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1307 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4974 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0662 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7103 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0669 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7174 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3552 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.0883 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0291 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.4258 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9416 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.0008 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5444 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0151 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1225 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.0991 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0083 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2623 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2653 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6609 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2446 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.283 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.3569 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.493 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.9794 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.9055 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.695 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.2938 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8563 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.1174 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.4815 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3313 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.6794 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.0806 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.7692 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1058 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9175 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0691 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0457 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4677 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5089 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2472 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.2783 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6804 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.265 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2605 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.3375 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9944 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4801 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.9219 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.3656 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.7821 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7654 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.4925 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.3449 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.1077 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.0881 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.7643 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.6883 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0116 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.6305 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.0273 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5565 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0856 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.4278 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.9875 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.3704 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0282 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.4022 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.1968 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.5082 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.3912 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5532 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.1482 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0405 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.9269 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.6935 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -125.0109 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0434 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3362 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.6064 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.4261 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0465 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7404 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 124.6417 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -108.2382 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7571 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -124.658 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 108.2168 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.600586 -0.704688 1.452270 2 6 0 0.991192 -1.356770 0.290511 3 6 0 0.989598 1.356499 0.291309 4 6 0 0.599893 0.703236 1.452811 5 1 0 0.138990 -1.250648 2.269769 6 1 0 0.137906 1.248172 2.270748 7 6 0 -0.622400 -0.699312 -0.956252 8 1 0 -0.294850 -1.413668 -1.687121 9 6 0 -0.622327 0.700051 -0.955417 10 1 0 -0.295641 1.414918 -1.686266 11 1 0 0.834848 2.429894 0.189737 12 1 0 0.836970 -2.430089 0.187771 13 6 0 2.080748 0.772012 -0.573714 14 1 0 2.018617 1.158299 -1.607861 15 1 0 3.053953 1.137746 -0.181198 16 6 0 2.081269 -0.770552 -0.574577 17 1 0 2.018614 -1.155720 -1.609121 18 1 0 3.055041 -1.136070 -0.183260 19 8 0 -1.748886 -1.164356 -0.244387 20 8 0 -1.749328 1.164138 -0.243417 21 6 0 -2.403860 -0.000426 0.328111 22 1 0 -3.449423 -0.000483 -0.004369 23 1 0 -2.237513 -0.000916 1.413293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388333 0.000000 3 C 2.397426 2.713270 0.000000 4 C 1.407924 2.397432 1.388420 0.000000 5 H 1.086024 2.157538 3.381576 2.167375 0.000000 6 H 2.167404 3.381591 2.157613 1.086006 2.498820 7 C 2.701241 2.142510 2.895048 3.043801 3.360193 8 H 3.340694 2.359697 3.638381 3.891146 3.983939 9 C 3.043972 2.895910 2.140923 2.700628 3.845342 10 H 3.891833 3.639484 2.359249 3.340999 4.790027 11 H 3.387399 3.791230 1.089239 2.152187 4.284523 12 H 2.152172 1.089199 3.791077 3.387367 2.492584 13 C 2.911380 2.542780 1.510132 2.510869 3.993366 14 H 3.853042 3.314361 2.169104 3.404052 4.936804 15 H 3.475887 3.271101 2.129009 2.980133 4.495406 16 C 2.510950 1.510065 2.542804 2.911499 3.477534 17 H 3.403873 2.169013 3.313873 3.852780 4.311355 18 H 2.980838 2.129000 3.271723 3.476712 3.812326 19 O 2.934273 2.798422 3.760449 3.447484 3.145235 20 O 3.448182 3.761716 2.797258 2.934018 3.963968 21 C 3.284268 3.656154 3.654881 3.283690 3.434993 22 H 4.361224 4.652476 4.651208 4.360683 4.428467 23 H 2.924315 3.677433 3.676366 2.923742 2.818359 6 7 8 9 10 6 H 0.000000 7 C 3.845034 0.000000 8 H 4.789300 1.073202 0.000000 9 C 3.359543 1.399363 2.260628 0.000000 10 H 3.984185 2.260456 2.828586 1.073265 0.000000 11 H 2.492549 3.637141 4.424001 2.535171 2.414036 12 H 4.284517 2.536560 2.414404 3.637884 4.424805 13 C 3.477402 3.101312 3.414724 2.730841 2.701541 14 H 4.311468 3.293977 3.460264 2.758670 2.329762 15 H 3.811504 4.182232 4.471241 3.782331 3.682640 16 C 3.993467 2.731406 2.701350 3.101152 3.414943 17 H 4.936511 2.758532 2.329106 3.293294 3.459755 18 H 4.496270 3.783100 3.682449 4.182177 4.471424 19 O 3.963102 1.411378 2.063458 2.291443 3.292961 20 O 3.144796 2.291407 3.293155 1.411542 2.063470 21 C 3.434153 2.304697 3.241348 2.304772 3.241219 22 H 4.427666 3.063740 3.844487 3.063937 3.844279 23 H 2.817457 2.951456 3.922037 2.951435 3.922081 11 12 13 14 15 11 H 0.000000 12 H 4.859984 0.000000 13 C 2.209909 3.518564 0.000000 14 H 2.499924 4.182955 1.105684 0.000000 15 H 2.594545 4.216705 1.111287 1.762870 0.000000 16 C 3.518607 2.209868 1.542564 2.189079 2.177720 17 H 4.182561 2.499824 2.189082 2.314019 2.893247 18 H 4.217165 2.594608 2.177723 2.892714 2.273817 19 O 4.447784 2.911270 4.303960 4.631184 5.326437 20 O 2.909936 4.448969 3.864239 4.007387 4.803756 21 C 4.051522 4.052892 4.639144 4.964769 5.598442 22 H 4.929441 4.930828 5.612815 5.814931 6.604599 23 H 4.104306 4.105512 4.815910 5.346568 5.642567 16 17 18 19 20 16 C 0.000000 17 H 1.105695 0.000000 18 H 1.111289 1.762852 0.000000 19 O 3.864479 4.007072 4.804399 0.000000 20 O 4.304203 4.630796 5.326963 2.328494 0.000000 21 C 4.639431 4.964459 5.599177 1.453093 1.453020 22 H 5.613083 5.814571 6.605272 2.074617 2.074562 23 H 4.816206 5.346324 5.643464 2.083327 2.083354 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097858 1.865071 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600586 -0.704688 1.452270 2 6 0 0.991192 -1.356770 0.290511 3 6 0 0.989598 1.356499 0.291309 4 6 0 0.599893 0.703236 1.452811 5 1 0 0.138990 -1.250648 2.269769 6 1 0 0.137906 1.248172 2.270748 7 6 0 -0.622400 -0.699312 -0.956252 8 1 0 -0.294850 -1.413668 -1.687121 9 6 0 -0.622327 0.700051 -0.955417 10 1 0 -0.295641 1.414918 -1.686266 11 1 0 0.834848 2.429894 0.189737 12 1 0 0.836970 -2.430089 0.187771 13 6 0 2.080748 0.772012 -0.573714 14 1 0 2.018617 1.158299 -1.607861 15 1 0 3.053953 1.137746 -0.181198 16 6 0 2.081269 -0.770552 -0.574577 17 1 0 2.018614 -1.155720 -1.609121 18 1 0 3.055041 -1.136070 -0.183260 19 8 0 -1.748886 -1.164356 -0.244387 20 8 0 -1.749328 1.164138 -0.243417 21 6 0 -2.403860 -0.000426 0.328111 22 1 0 -3.449423 -0.000483 -0.004369 23 1 0 -2.237513 -0.000916 1.413293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534079 1.0815331 0.9943788 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134943139783 -1.331667170928 2.744392524915 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.134943139783 -1.331667170928 2.744392524915 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.134943139783 -1.331667170928 2.744392524915 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134943139783 -1.331667170928 2.744392524915 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.873081452220 -2.563923599114 0.548986182500 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.873081452220 -2.563923599114 0.548986182500 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.873081452220 -2.563923599114 0.548986182500 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.873081452220 -2.563923599114 0.548986182500 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.870069451061 2.563411735865 0.550494183954 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.870069451061 2.563411735865 0.550494183954 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.870069451061 2.563411735865 0.550494183954 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.870069451061 2.563411735865 0.550494183954 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.133633674924 1.328923605046 2.745414866753 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.133633674924 1.328923605046 2.745414866753 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.133633674924 1.328923605046 2.745414866753 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.133633674924 1.328923605046 2.745414866753 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.262653071017 -2.363382012620 4.289241748823 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.262653071017 -2.363382012620 4.289241748823 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.260604812616 2.358703442847 4.291091790707 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.260604812616 2.358703442847 4.291091790707 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.176165464130 -1.321507903039 -1.807054440115 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.176165464130 -1.321507903039 -1.807054440115 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.176165464130 -1.321507903039 -1.807054440115 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.176165464130 -1.321507903039 -1.807054440115 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.557185727830 -2.671445131258 -3.188196689131 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.557185727830 -2.671445131258 -3.188196689131 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.176027399473 1.322904927449 -1.805476518794 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.176027399473 1.322904927449 -1.805476518794 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.176027399473 1.322904927449 -1.805476518794 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.176027399473 1.322904927449 -1.805476518794 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.558680269456 2.673807752121 -3.186580973287 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.558680269456 2.673807752121 -3.186580973287 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.577634419940 4.591834330952 0.358550921184 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.577634419940 4.591834330952 0.358550921184 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.581644020618 -4.592202549702 0.354835719607 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.581644020618 -4.592202549702 0.354835719607 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.932044073073 1.458891288236 -1.084162384693 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.932044073073 1.458891288236 -1.084162384693 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.932044073073 1.458891288236 -1.084162384693 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.932044073073 1.458891288236 -1.084162384693 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 3.814633530359 2.188867932020 -3.038416995839 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 3.814633530359 2.188867932020 -3.038416995839 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 5.771135024192 2.150028305986 -0.342414641917 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 5.771135024192 2.150028305986 -0.342414641917 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.933028494006 -1.456132214256 -1.085793218346 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 3.933028494006 -1.456132214256 -1.085793218346 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 3.933028494006 -1.456132214256 -1.085793218346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.933028494006 -1.456132214256 -1.085793218346 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 3.814627671594 -2.183994244274 -3.040798050766 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 3.814627671594 -2.183994244274 -3.040798050766 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.773190859932 -2.146861210676 -0.346311257204 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.773190859932 -2.146861210676 -0.346311257204 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.304915534760 -2.200313610488 -0.461824546528 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.304915534760 -2.200313610488 -0.461824546528 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.304915534760 -2.200313610488 -0.461824546528 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.304915534760 -2.200313610488 -0.461824546528 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.305750602939 2.199902351616 -0.459991512180 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.305750602939 2.199902351616 -0.459991512180 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.305750602939 2.199902351616 -0.459991512180 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.305750602939 2.199902351616 -0.459991512180 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.542636923561 -0.000804618977 0.620039885096 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.542636923561 -0.000804618977 0.620039885096 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.542636923561 -0.000804618977 0.620039885096 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.542636923561 -0.000804618977 0.620039885096 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.518464648244 -0.000912247704 -0.008256259565 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.518464648244 -0.000912247704 -0.008256259565 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.228286650574 -0.001730598410 2.670736669433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.228286650574 -0.001730598410 2.670736669433 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6199279758 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485133018 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.89D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.72D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.77D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16392 -19.16387 -10.28645 -10.24269 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18666 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83720 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50100 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34228 Alpha occ. eigenvalues -- -0.33182 -0.32311 -0.31942 -0.27335 -0.19885 Alpha occ. eigenvalues -- -0.18689 Alpha virt. eigenvalues -- 0.00596 0.01908 0.07806 0.10110 0.10699 Alpha virt. eigenvalues -- 0.11332 0.12969 0.13654 0.14145 0.14559 Alpha virt. eigenvalues -- 0.16579 0.17117 0.17747 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24264 0.24355 0.24621 Alpha virt. eigenvalues -- 0.30904 0.31323 0.32775 0.36080 0.43471 Alpha virt. eigenvalues -- 0.46753 0.47743 0.49766 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58342 0.60442 0.64145 0.65227 0.65947 Alpha virt. eigenvalues -- 0.68821 0.70220 0.72662 0.74490 0.77440 Alpha virt. eigenvalues -- 0.77591 0.80106 0.81625 0.83724 0.83794 Alpha virt. eigenvalues -- 0.84858 0.84876 0.86324 0.86489 0.88053 Alpha virt. eigenvalues -- 0.88422 0.89238 0.89325 0.90783 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96255 0.98254 1.02986 Alpha virt. eigenvalues -- 1.06446 1.08630 1.12204 1.14495 1.14721 Alpha virt. eigenvalues -- 1.19659 1.22473 1.23185 1.24550 1.29744 Alpha virt. eigenvalues -- 1.34489 1.37463 1.43130 1.44018 1.46357 Alpha virt. eigenvalues -- 1.47639 1.48049 1.54392 1.58082 1.63311 Alpha virt. eigenvalues -- 1.65284 1.65753 1.71052 1.72674 1.75631 Alpha virt. eigenvalues -- 1.76378 1.78712 1.85412 1.86714 1.89050 Alpha virt. eigenvalues -- 1.90431 1.93705 1.97116 1.98524 1.99435 Alpha virt. eigenvalues -- 2.01704 2.02779 2.02909 2.07051 2.09501 Alpha virt. eigenvalues -- 2.12022 2.15211 2.17250 2.19875 2.24159 Alpha virt. eigenvalues -- 2.24888 2.28820 2.29748 2.31932 2.32818 Alpha virt. eigenvalues -- 2.36716 2.40700 2.41052 2.44798 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51512 2.54846 2.59471 2.63287 Alpha virt. eigenvalues -- 2.65853 2.68555 2.69545 2.70092 2.73519 Alpha virt. eigenvalues -- 2.75550 2.83975 2.85336 2.86959 2.93928 Alpha virt. eigenvalues -- 3.12534 3.13293 4.01602 4.11850 4.15139 Alpha virt. eigenvalues -- 4.24723 4.28719 4.39002 4.42134 4.46478 Alpha virt. eigenvalues -- 4.52194 4.64577 4.89275 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16392 -19.16387 -10.28645 -10.24269 -10.24215 1 1 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 2 2S 0.00006 -0.00006 -0.00013 -0.00024 -0.00048 3 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 4 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 5 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 6 3S -0.00065 0.00066 0.00131 -0.00005 0.00142 7 3PX 0.00005 -0.00004 -0.00006 -0.00006 -0.00032 8 3PY -0.00022 0.00018 -0.00025 0.00030 0.00161 9 3PZ 0.00024 -0.00019 -0.00036 -0.00015 0.00004 10 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 11 4YY 0.00006 -0.00002 -0.00006 -0.00012 -0.00015 12 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 -0.00011 13 4XY 0.00001 -0.00002 0.00002 -0.00006 -0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00006 0.00005 15 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 16 2 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 17 2S -0.00010 0.00002 0.00017 -0.00047 -0.00102 18 2PX -0.00007 -0.00001 -0.00002 0.00005 -0.00003 19 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 20 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 21 3S 0.00091 -0.00027 -0.00122 0.00199 0.00439 22 3PX 0.00025 0.00009 0.00029 -0.00110 -0.00155 23 3PY 0.00034 -0.00015 -0.00060 0.00030 0.00116 24 3PZ -0.00032 -0.00010 -0.00042 -0.00013 0.00011 25 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 26 4YY 0.00000 -0.00001 0.00004 -0.00019 -0.00026 27 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 28 4XY 0.00002 0.00001 0.00003 -0.00010 -0.00017 29 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 30 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 31 3 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 32 2S 0.00002 -0.00010 0.00017 -0.00048 0.00101 33 2PX 0.00000 -0.00007 -0.00002 0.00004 0.00003 34 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 35 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 36 3S -0.00034 0.00088 -0.00123 0.00203 -0.00437 37 3PX 0.00007 0.00025 0.00029 -0.00111 0.00154 38 3PY 0.00018 -0.00032 0.00060 -0.00032 0.00116 39 3PZ -0.00007 -0.00033 -0.00042 -0.00013 -0.00011 40 4XX -0.00001 0.00004 0.00004 -0.00004 0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 42 4ZZ 0.00001 0.00002 0.00005 -0.00011 0.00018 43 4XY -0.00001 -0.00002 -0.00004 0.00010 -0.00017 44 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 45 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 46 4 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 47 2S -0.00006 0.00005 -0.00013 -0.00024 0.00048 48 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 49 2PY 0.00001 0.00002 0.00002 0.00005 0.00004 50 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 51 3S 0.00071 -0.00060 0.00132 -0.00004 -0.00142 52 3PX -0.00005 0.00005 -0.00006 -0.00006 0.00032 53 3PY -0.00020 0.00020 0.00025 -0.00031 0.00161 54 3PZ -0.00021 0.00022 -0.00036 -0.00015 -0.00004 55 4XX -0.00004 0.00007 -0.00011 -0.00014 0.00018 56 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 57 4ZZ -0.00002 0.00004 -0.00004 -0.00011 0.00011 58 4XY 0.00002 -0.00001 -0.00002 0.00006 -0.00008 59 4XZ 0.00000 0.00002 -0.00002 0.00006 -0.00005 60 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 61 5 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 62 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 63 6 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 64 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 65 7 C 1S 0.00000 -0.00001 -0.00015 0.69900 0.70551 66 2S 0.00024 0.00008 -0.00042 0.03454 0.03597 67 2PX -0.00028 0.00003 -0.00001 -0.00032 -0.00027 68 2PY -0.00015 -0.00003 -0.00014 -0.00022 0.00013 69 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00063 70 3S -0.00210 0.00007 0.00097 -0.00796 -0.02105 71 3PX 0.00113 -0.00041 -0.00072 -0.00015 0.00040 72 3PY 0.00074 0.00006 0.00052 0.00081 -0.00507 73 3PZ -0.00074 0.00035 0.00075 -0.00102 -0.00367 74 4XX 0.00014 -0.00003 0.00007 -0.00631 -0.00608 75 4YY 0.00010 -0.00010 -0.00004 -0.00635 -0.00575 76 4ZZ 0.00006 -0.00003 -0.00006 -0.00630 -0.00603 77 4XY 0.00009 0.00002 -0.00004 0.00007 -0.00005 78 4XZ -0.00008 0.00001 -0.00015 -0.00017 -0.00015 79 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 80 8 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 81 2S 0.00009 0.00012 0.00034 0.00161 0.00053 82 9 C 1S -0.00001 0.00000 -0.00015 0.70515 -0.69936 83 2S 0.00006 0.00025 -0.00042 0.03486 -0.03567 84 2PX 0.00005 -0.00027 -0.00001 -0.00032 0.00027 85 2PY 0.00002 0.00015 0.00014 0.00022 0.00013 86 2PZ -0.00003 0.00017 0.00000 0.00054 -0.00063 87 3S 0.00022 -0.00209 0.00097 -0.00816 0.02099 88 3PX -0.00050 0.00110 -0.00072 -0.00014 -0.00040 89 3PY 0.00000 -0.00074 -0.00052 -0.00076 -0.00507 90 3PZ 0.00041 -0.00072 0.00075 -0.00105 0.00366 91 4XX -0.00004 0.00014 0.00007 -0.00636 0.00603 92 4YY -0.00011 0.00009 -0.00004 -0.00640 0.00569 93 4ZZ -0.00003 0.00005 -0.00006 -0.00635 0.00598 94 4XY -0.00002 -0.00009 0.00004 -0.00007 -0.00005 95 4XZ 0.00002 -0.00007 -0.00015 -0.00017 0.00015 96 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 97 10 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 98 2S 0.00012 0.00009 0.00034 0.00161 -0.00052 99 11 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 100 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 101 12 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 102 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 103 13 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 104 2S -0.00003 0.00014 -0.00005 -0.00012 0.00011 105 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 106 2PY -0.00002 -0.00001 0.00004 0.00003 0.00001 107 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 108 3S 0.00031 -0.00096 0.00014 0.00027 0.00031 109 3PX -0.00018 0.00048 -0.00023 -0.00037 0.00039 110 3PY -0.00015 0.00003 -0.00017 0.00004 -0.00019 111 3PZ 0.00001 -0.00012 0.00008 -0.00035 0.00053 112 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 113 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 114 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 115 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 116 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 117 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 118 14 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 119 2S 0.00001 -0.00003 0.00006 -0.00037 0.00027 120 15 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 121 2S 0.00005 -0.00009 0.00008 0.00039 -0.00042 122 16 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 123 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 124 2PX -0.00001 0.00001 0.00001 0.00014 0.00014 125 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 126 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 127 3S -0.00098 0.00024 0.00014 0.00028 -0.00031 128 3PX 0.00049 -0.00015 -0.00023 -0.00036 -0.00040 129 3PY -0.00004 0.00015 0.00017 -0.00004 -0.00019 130 3PZ -0.00012 0.00001 0.00008 -0.00035 -0.00053 131 4XX 0.00000 0.00000 0.00000 -0.00004 -0.00002 132 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 133 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 134 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 135 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 136 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 137 17 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 138 2S -0.00003 0.00001 0.00006 -0.00037 -0.00027 139 18 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 140 2S -0.00009 0.00004 0.00008 0.00039 0.00043 141 19 O 1S 0.99205 0.03637 -0.00008 -0.00004 -0.00015 142 2S 0.02571 0.00100 -0.00008 0.00002 -0.00046 143 2PX 0.00024 0.00000 0.00008 -0.00008 -0.00005 144 2PY 0.00086 0.00002 0.00000 0.00003 -0.00004 145 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 146 3S 0.01302 0.00033 0.00171 0.00044 0.00429 147 3PX 0.00038 -0.00009 -0.00059 0.00045 0.00080 148 3PY 0.00038 0.00012 -0.00011 -0.00060 0.00050 149 3PZ -0.00015 0.00001 0.00043 -0.00024 -0.00001 150 4XX -0.00819 -0.00028 -0.00019 -0.00019 -0.00042 151 4YY -0.00826 -0.00034 -0.00051 -0.00004 -0.00042 152 4ZZ -0.00818 -0.00028 -0.00007 -0.00008 -0.00036 153 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 154 4XZ 0.00003 0.00002 0.00017 0.00028 0.00034 155 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 156 20 O 1S -0.03636 0.99205 -0.00008 -0.00004 0.00015 157 2S -0.00088 0.02571 -0.00008 0.00002 0.00046 158 2PX -0.00001 0.00024 0.00008 -0.00008 0.00005 159 2PY 0.00005 -0.00086 0.00000 -0.00003 -0.00004 160 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 161 3S -0.00063 0.01301 0.00171 0.00049 -0.00429 162 3PX -0.00012 0.00037 -0.00059 0.00046 -0.00080 163 3PY -0.00009 -0.00039 0.00011 0.00059 0.00050 164 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 165 4XX 0.00032 -0.00818 -0.00019 -0.00020 0.00042 166 4YY 0.00027 -0.00826 -0.00051 -0.00005 0.00042 167 4ZZ 0.00032 -0.00818 -0.00007 -0.00009 0.00036 168 4XY 0.00001 -0.00001 -0.00017 0.00009 -0.00015 169 4XZ 0.00002 0.00004 0.00017 0.00028 -0.00034 170 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 171 21 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 172 2S 0.00019 0.00020 0.04856 -0.00063 0.00000 173 2PX 0.00012 0.00013 0.00075 0.00005 0.00000 174 2PY -0.00029 0.00027 0.00000 0.00000 0.00012 175 2PZ -0.00012 -0.00013 -0.00055 -0.00008 0.00000 176 3S -0.00186 -0.00200 -0.01419 0.00283 0.00001 177 3PX -0.00039 -0.00042 -0.00099 0.00136 0.00001 178 3PY 0.00079 -0.00074 0.00000 0.00000 0.00018 179 3PZ 0.00040 0.00043 0.00022 -0.00067 0.00000 180 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 181 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 182 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 183 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 184 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 185 4YZ 0.00013 -0.00012 0.00000 0.00000 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178 3PY 0.10868 179 3PZ 0.24869 180 4XX 0.01212 181 4YY 0.00097 182 4ZZ 0.01387 183 4XY 0.01753 184 4XZ 0.00775 185 4YZ 0.01664 186 22 H 1S 0.53920 187 2S 0.31089 188 23 H 1S 0.53879 189 2S 0.31009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882405 0.527993 -0.040472 0.551441 0.368950 -0.050657 2 C 0.527993 5.034115 -0.023539 -0.040506 -0.050518 0.005935 3 C -0.040472 -0.023539 5.034328 0.527790 0.005936 -0.050513 4 C 0.551441 -0.040506 0.527790 4.882929 -0.050679 0.368958 5 H 0.368950 -0.050518 0.005936 -0.050679 0.612714 -0.007234 6 H -0.050657 0.005935 -0.050513 0.368958 -0.007234 0.612677 7 C -0.021645 0.159146 -0.012679 -0.036130 0.000660 0.000523 8 H 0.000166 -0.034820 0.002271 0.001388 -0.000176 0.000013 9 C -0.036038 -0.012637 0.159338 -0.021765 0.000524 0.000657 10 H 0.001385 0.002270 -0.034894 0.000180 0.000013 -0.000176 11 H 0.006848 0.000280 0.361975 -0.036893 -0.000140 -0.007363 12 H -0.036895 0.361986 0.000278 0.006848 -0.007365 -0.000140 13 C -0.029290 -0.038538 0.365823 -0.024932 -0.000132 0.005174 14 H 0.000770 0.002024 -0.039155 0.004054 0.000015 -0.000175 15 H 0.002369 0.002066 -0.033009 -0.006296 0.000005 -0.000024 16 C -0.024943 0.365971 -0.038497 -0.029313 0.005176 -0.000131 17 H 0.004049 -0.039163 0.002015 0.000771 -0.000175 0.000015 18 H -0.006288 -0.033040 0.002078 0.002364 -0.000024 0.000005 19 O 0.003092 -0.032970 -0.000170 0.002968 0.000091 -0.000046 20 O 0.002943 -0.000163 -0.033036 0.003097 -0.000046 0.000096 21 C -0.000114 0.000366 0.000363 -0.000106 -0.000235 -0.000235 22 H 0.000461 -0.000134 -0.000134 0.000463 -0.000005 -0.000005 23 H -0.000759 0.001401 0.001407 -0.000766 0.001128 0.001128 7 8 9 10 11 12 1 C -0.021645 0.000166 -0.036038 0.001385 0.006848 -0.036895 2 C 0.159146 -0.034820 -0.012637 0.002270 0.000280 0.361986 3 C -0.012679 0.002271 0.159338 -0.034894 0.361975 0.000278 4 C -0.036130 0.001388 -0.021765 0.000180 -0.036893 0.006848 5 H 0.000660 -0.000176 0.000524 0.000013 -0.000140 -0.007365 6 H 0.000523 0.000013 0.000657 -0.000176 -0.007363 -0.000140 7 C 4.931927 0.367979 0.471375 -0.040663 0.001644 -0.014488 8 H 0.367979 0.562664 -0.040683 -0.001621 -0.000062 -0.000541 9 C 0.471375 -0.040683 4.932154 0.367968 -0.014533 0.001636 10 H -0.040663 -0.001621 0.367968 0.562752 -0.000551 -0.000062 11 H 0.001644 -0.000062 -0.014533 -0.000551 0.607344 -0.000004 12 H -0.014488 -0.000541 0.001636 -0.000062 -0.000004 0.607345 13 C -0.013005 0.000145 -0.025231 -0.002544 -0.051144 0.005495 14 H 0.000643 -0.000586 -0.006420 0.008626 -0.001366 -0.000179 15 H 0.000493 0.000025 0.002915 -0.000344 -0.000899 -0.000119 16 C -0.025092 -0.002552 -0.012977 0.000140 0.005494 -0.051169 17 H -0.006438 0.008631 0.000642 -0.000587 -0.000179 -0.001366 18 H 0.002909 -0.000344 0.000494 0.000025 -0.000119 -0.000897 19 O 0.226625 -0.034811 -0.036304 0.002058 -0.000020 0.001670 20 O -0.036301 0.002058 0.226573 -0.034812 0.001674 -0.000020 21 C -0.053329 0.005553 -0.053348 0.005550 -0.000119 -0.000118 22 H 0.004152 0.000066 0.004163 0.000066 0.000001 0.000001 23 H 0.003755 -0.000344 0.003743 -0.000345 -0.000006 -0.000006 13 14 15 16 17 18 1 C -0.029290 0.000770 0.002369 -0.024943 0.004049 -0.006288 2 C -0.038538 0.002024 0.002066 0.365971 -0.039163 -0.033040 3 C 0.365823 -0.039155 -0.033009 -0.038497 0.002015 0.002078 4 C -0.024932 0.004054 -0.006296 -0.029313 0.000771 0.002364 5 H -0.000132 0.000015 0.000005 0.005176 -0.000175 -0.000024 6 H 0.005174 -0.000175 -0.000024 -0.000131 0.000015 0.000005 7 C -0.013005 0.000643 0.000493 -0.025092 -0.006438 0.002909 8 H 0.000145 -0.000586 0.000025 -0.002552 0.008631 -0.000344 9 C -0.025231 -0.006420 0.002915 -0.012977 0.000642 0.000494 10 H -0.002544 0.008626 -0.000344 0.000140 -0.000587 0.000025 11 H -0.051144 -0.001366 -0.000899 0.005494 -0.000179 -0.000119 12 H 0.005495 -0.000179 -0.000119 -0.051169 -0.001366 -0.000897 13 C 5.086198 0.359014 0.363272 0.334352 -0.030672 -0.035450 14 H 0.359014 0.627246 -0.042670 -0.030682 -0.012255 0.004904 15 H 0.363272 -0.042670 0.608918 -0.035428 0.004906 -0.011027 16 C 0.334352 -0.030682 -0.035428 5.085953 0.359020 0.363294 17 H -0.030672 -0.012255 0.004906 0.359020 0.627289 -0.042694 18 H -0.035450 0.004904 -0.011027 0.363294 -0.042694 0.608970 19 O 0.000258 -0.000005 -0.000001 0.000863 0.000187 -0.000042 20 O 0.000870 0.000186 -0.000042 0.000256 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 19 20 21 22 23 1 C 0.003092 0.002943 -0.000114 0.000461 -0.000759 2 C -0.032970 -0.000163 0.000366 -0.000134 0.001401 3 C -0.000170 -0.033036 0.000363 -0.000134 0.001407 4 C 0.002968 0.003097 -0.000106 0.000463 -0.000766 5 H 0.000091 -0.000046 -0.000235 -0.000005 0.001128 6 H -0.000046 0.000096 -0.000235 -0.000005 0.001128 7 C 0.226625 -0.036301 -0.053329 0.004152 0.003755 8 H -0.034811 0.002058 0.005553 0.000066 -0.000344 9 C -0.036304 0.226573 -0.053348 0.004163 0.003743 10 H 0.002058 -0.034812 0.005550 0.000066 -0.000345 11 H -0.000020 0.001674 -0.000119 0.000001 -0.000006 12 H 0.001670 -0.000020 -0.000118 0.000001 -0.000006 13 C 0.000258 0.000870 -0.000034 0.000005 -0.000039 14 H -0.000005 0.000186 -0.000011 0.000000 -0.000003 15 H -0.000001 -0.000042 0.000001 0.000000 0.000002 16 C 0.000863 0.000256 -0.000034 0.000005 -0.000039 17 H 0.000187 -0.000005 -0.000011 0.000000 -0.000003 18 H -0.000042 -0.000001 0.000001 0.000000 0.000002 19 O 8.234562 -0.040877 0.250602 -0.037536 -0.044660 20 O -0.040877 8.234702 0.250678 -0.037550 -0.044661 21 C 0.250602 0.250678 4.669258 0.355660 0.361530 22 H -0.037536 -0.037550 0.355660 0.620096 -0.059681 23 H -0.044660 -0.044661 0.361530 -0.059681 0.626099 Mulliken charges: 1 1 C -0.105772 2 C -0.157527 3 C -0.157504 4 C -0.105864 5 H 0.121515 6 H 0.121516 7 C 0.087939 8 H 0.165580 9 C 0.087758 10 H 0.165566 11 H 0.128137 12 H 0.128109 13 C -0.269595 14 H 0.126025 15 H 0.144886 16 C -0.269668 17 H 0.126023 18 H 0.144879 19 O -0.495537 20 O -0.495621 21 C 0.208129 22 H 0.149905 23 H 0.151119 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015743 2 C -0.029418 3 C -0.029366 4 C 0.015652 7 C 0.253519 9 C 0.253324 13 C 0.001317 16 C 0.001234 19 O -0.495537 20 O -0.495621 21 C 0.509154 APT charges: 1 1 C -0.497304 2 C -0.482017 3 C -0.482181 4 C -0.497454 5 H 0.489240 6 H 0.489217 7 C -0.353622 8 H 0.483176 9 C -0.353821 10 H 0.483288 11 H 0.466464 12 H 0.466459 13 C -0.945922 14 H 0.407886 15 H 0.558055 16 C -0.945934 17 H 0.407712 18 H 0.558174 19 O -0.332910 20 O -0.333147 21 C -0.524153 22 H 0.634344 23 H 0.304450 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008064 2 C -0.015559 3 C -0.015717 4 C -0.008237 7 C 0.129554 9 C 0.129467 13 C 0.020019 16 C 0.019952 19 O -0.332910 20 O -0.333147 21 C 0.414641 Electronic spatial extent (au): = 1410.8072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4377 Y= 0.0000 Z= -0.6646 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6263 YY= -66.2829 ZZ= -62.7795 XY= 0.0027 XZ= -3.8724 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0635 YY= -1.7200 ZZ= 1.7834 XY= 0.0027 XZ= -3.8724 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3719 YYY= 0.0027 ZZZ= -3.1526 XYY= 4.3856 XXY= -0.0082 XXZ= 2.3017 XZZ= -9.8002 YZZ= -0.0040 YYZ= -2.9583 XYZ= 0.0064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6263 YYYY= -455.1698 ZZZZ= -374.1963 XXXY= 0.0320 XXXZ= -9.5803 YYYX= -0.0073 YYYZ= -0.0023 ZZZX= -10.5864 ZZZY= 0.0020 XXYY= -266.3611 XXZZ= -239.5675 YYZZ= -133.2961 XXYZ= -0.0002 YYXZ= -2.6224 ZZXY= 0.0001 N-N= 6.586199279758D+02 E-N=-2.482309048486D+03 KE= 4.957893333342D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163923 29.027137 2 O -19.163872 29.027141 3 O -10.286452 15.889738 4 O -10.242687 15.882575 5 O -10.242151 15.893711 6 O -10.187143 15.885035 7 O -10.187116 15.886018 8 O -10.186831 15.885197 9 O -10.186665 15.891325 10 O -10.168974 15.876897 11 O -10.168465 15.886265 12 O -1.082301 2.281169 13 O -0.993385 2.765531 14 O -0.837196 1.387760 15 O -0.757770 1.701598 16 O -0.738129 1.479144 17 O -0.733940 1.508604 18 O -0.638595 1.878872 19 O -0.608259 1.658246 20 O -0.605047 1.474401 21 O -0.588940 1.404268 22 O -0.528070 1.220290 23 O -0.500995 1.094766 24 O -0.491869 1.131584 25 O -0.473679 1.379869 26 O -0.455839 1.073748 27 O -0.443109 1.579153 28 O -0.425378 1.499140 29 O -0.410440 1.463161 30 O -0.399142 1.225093 31 O -0.392713 1.412582 32 O -0.383720 1.619150 33 O -0.360430 1.478178 34 O -0.355802 1.406909 35 O -0.342284 2.175823 36 O -0.331820 1.831547 37 O -0.323114 1.599625 38 O -0.319419 1.390307 39 O -0.273350 1.543285 40 O -0.198849 1.477290 41 O -0.186885 1.722533 42 V 0.005955 1.530795 43 V 0.019085 1.559157 44 V 0.078061 0.905424 45 V 0.101097 1.301861 46 V 0.106987 1.766009 47 V 0.113315 0.960042 48 V 0.129695 1.412384 49 V 0.136538 1.020822 50 V 0.141455 1.650958 51 V 0.145592 1.326701 52 V 0.165786 1.506848 53 V 0.171165 1.266053 54 V 0.177472 2.081514 55 V 0.186048 1.325526 56 V 0.193998 1.257349 57 V 0.201061 1.189893 58 V 0.204916 1.858075 59 V 0.242643 1.294823 60 V 0.243547 1.344107 61 V 0.246205 1.479972 62 V 0.309036 1.659798 63 V 0.313234 1.479120 64 V 0.327754 1.969845 65 V 0.360799 2.360584 66 V 0.434713 1.985404 67 V 0.467526 1.773550 68 V 0.477431 1.914443 69 V 0.497656 1.773261 70 V 0.506214 2.036972 71 V 0.524944 2.185576 72 V 0.535793 2.539184 73 V 0.537508 1.838524 74 V 0.567285 1.920595 75 V 0.568553 2.043502 76 V 0.577422 1.970573 77 V 0.583415 2.334087 78 V 0.604416 2.045832 79 V 0.641453 2.022222 80 V 0.652265 2.614841 81 V 0.659472 2.489325 82 V 0.688209 2.482664 83 V 0.702202 2.264485 84 V 0.726620 2.406970 85 V 0.744905 2.523440 86 V 0.774399 2.631017 87 V 0.775910 2.354127 88 V 0.801064 2.692880 89 V 0.816249 2.476603 90 V 0.837237 2.554510 91 V 0.837943 2.585482 92 V 0.848583 2.556504 93 V 0.848763 2.768812 94 V 0.863244 2.746218 95 V 0.864891 2.527253 96 V 0.880527 2.371160 97 V 0.884220 2.798523 98 V 0.892385 2.699165 99 V 0.893251 2.452444 100 V 0.907828 2.747550 101 V 0.938228 2.572207 102 V 0.944834 2.524370 103 V 0.954399 2.755027 104 V 0.962545 2.530309 105 V 0.982537 2.441473 106 V 1.029864 2.690074 107 V 1.064459 2.450811 108 V 1.086303 2.993866 109 V 1.122039 2.877046 110 V 1.144947 2.503195 111 V 1.147209 2.554278 112 V 1.196593 2.585940 113 V 1.224727 2.451472 114 V 1.231847 2.876069 115 V 1.245498 2.478936 116 V 1.297437 2.511418 117 V 1.344889 2.607698 118 V 1.374634 3.124362 119 V 1.431303 2.578168 120 V 1.440182 2.656745 121 V 1.463570 2.576147 122 V 1.476389 2.705807 123 V 1.480490 2.654494 124 V 1.543920 2.793832 125 V 1.580823 2.916086 126 V 1.633106 2.802675 127 V 1.652842 2.866726 128 V 1.657526 2.802640 129 V 1.710516 2.860713 130 V 1.726742 2.975181 131 V 1.756306 2.871141 132 V 1.763778 3.101059 133 V 1.787117 3.000235 134 V 1.854121 3.079396 135 V 1.867141 3.243924 136 V 1.890501 3.359168 137 V 1.904307 3.244975 138 V 1.937050 3.850874 139 V 1.971159 3.351587 140 V 1.985242 3.390138 141 V 1.994354 3.627234 142 V 2.017035 3.348427 143 V 2.027791 3.710063 144 V 2.029091 3.573864 145 V 2.070514 3.515181 146 V 2.095013 3.415785 147 V 2.120222 3.509875 148 V 2.152114 3.660104 149 V 2.172499 3.669018 150 V 2.198751 3.524676 151 V 2.241593 3.550272 152 V 2.248882 3.642917 153 V 2.288201 3.667304 154 V 2.297477 3.636127 155 V 2.319316 3.622524 156 V 2.328183 3.671790 157 V 2.367161 3.732681 158 V 2.407001 3.698397 159 V 2.410517 3.830486 160 V 2.447984 3.862668 161 V 2.458527 3.838893 162 V 2.462217 3.861167 163 V 2.515121 3.921201 164 V 2.548463 4.010681 165 V 2.594713 4.321057 166 V 2.632869 4.380172 167 V 2.658532 4.255551 168 V 2.685547 4.264787 169 V 2.695447 4.394517 170 V 2.700918 4.328911 171 V 2.735186 4.248751 172 V 2.755497 4.280760 173 V 2.839748 4.447188 174 V 2.853364 4.627228 175 V 2.869592 4.634608 176 V 2.939283 4.756027 177 V 3.125343 4.954175 178 V 3.132926 4.821506 179 V 4.016024 10.859700 180 V 4.118501 10.602612 181 V 4.151395 10.153260 182 V 4.247233 10.260227 183 V 4.287194 10.375220 184 V 4.390022 10.568936 185 V 4.421344 10.507881 186 V 4.464776 10.424943 187 V 4.521939 10.546807 188 V 4.645767 10.712924 189 V 4.892753 11.636905 Total kinetic energy from orbitals= 4.957893333342D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.797 -0.020 173.572 16.434 0.025 165.682 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004940133 0.015279418 0.013715730 2 6 -0.011045530 0.001664752 -0.018312702 3 6 -0.011027944 -0.001646598 -0.018307818 4 6 0.004977611 -0.015271872 0.013705844 5 1 -0.001471169 -0.000386369 -0.000141001 6 1 -0.001479232 0.000385309 -0.000135133 7 6 -0.004259846 -0.014695909 0.020517698 8 1 -0.000364420 0.003907989 -0.011788081 9 6 -0.004271940 0.014690978 0.020514189 10 1 -0.000358724 -0.003918636 -0.011766703 11 1 0.001657003 0.000145835 0.003614312 12 1 0.001657456 -0.000173028 0.003619059 13 6 0.014058182 0.008931901 -0.000080731 14 1 -0.000772883 0.000219943 0.004951194 15 1 -0.005670429 -0.002518021 -0.003756613 16 6 0.014061325 -0.008915729 -0.000116805 17 1 -0.000763930 -0.000227114 0.004954989 18 1 -0.005668133 0.002519933 -0.003751410 19 8 -0.004009287 0.018075171 -0.000467550 20 8 -0.003999313 -0.018078593 -0.000483185 21 6 0.022874490 0.000016653 -0.021288725 22 1 -0.000565373 -0.000004300 0.007630503 23 1 -0.008498047 -0.000001712 -0.002827061 ------------------------------------------------------------------- Cartesian Forces: Max 0.022874490 RMS 0.009307620 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015472905 RMS 0.003593185 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 --- -0.04161 0.00022 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02300 Eigenvalues --- 0.02372 0.02530 0.02905 0.03346 0.03488 Eigenvalues --- 0.03607 0.04080 0.04375 0.04646 0.05190 Eigenvalues --- 0.05196 0.05540 0.07207 0.07279 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09517 Eigenvalues --- 0.09588 0.10109 0.10658 0.10979 0.11817 Eigenvalues --- 0.11896 0.12701 0.14579 0.18654 0.19125 Eigenvalues --- 0.23562 0.25505 0.25894 0.26152 0.28653 Eigenvalues --- 0.29815 0.29994 0.30414 0.31515 0.31910 Eigenvalues --- 0.32179 0.32741 0.33971 0.35268 0.35278 Eigenvalues --- 0.35974 0.36063 0.37419 0.38793 0.39131 Eigenvalues --- 0.41539 0.41731 0.43882 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55218 -0.55161 0.18629 -0.18629 -0.14239 D63 R13 D33 D3 D34 1 0.14226 0.13195 -0.12185 0.12177 -0.12044 RFO step: Lambda0=4.245800737D-03 Lambda=-1.19705075D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.03928782 RMS(Int)= 0.00049630 Iteration 2 RMS(Cart)= 0.00048841 RMS(Int)= 0.00016079 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62357 0.01193 0.00000 -0.00450 -0.00464 2.61893 R2 2.66059 -0.01158 0.00000 0.00281 0.00252 2.66311 R3 2.05229 0.00071 0.00000 0.00191 0.00191 2.05420 R4 4.04876 0.00081 0.00000 0.18340 0.18352 4.23228 R5 2.05829 -0.00041 0.00000 -0.00071 -0.00071 2.05757 R6 2.85361 0.00362 0.00000 0.00566 0.00562 2.85923 R7 2.62373 0.01193 0.00000 -0.00456 -0.00470 2.61903 R8 4.04576 0.00081 0.00000 0.18395 0.18407 4.22983 R9 2.05836 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R10 2.85374 0.00361 0.00000 0.00560 0.00555 2.85929 R11 2.05225 0.00072 0.00000 0.00193 0.00193 2.05418 R12 2.02806 0.00532 0.00000 0.00889 0.00889 2.03695 R13 2.64441 0.00252 0.00000 -0.02288 -0.02273 2.62169 R14 2.66712 -0.00892 0.00000 -0.03070 -0.03078 2.63634 R15 2.02818 0.00529 0.00000 0.00883 0.00883 2.03701 R16 2.66743 -0.00892 0.00000 -0.03080 -0.03088 2.63655 R17 2.08944 -0.00451 0.00000 -0.01015 -0.01015 2.07929 R18 2.10003 -0.00712 0.00000 -0.01743 -0.01743 2.08260 R19 2.91502 0.00339 0.00000 0.01876 0.01864 2.93367 R20 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07931 R21 2.10003 -0.00712 0.00000 -0.01743 -0.01743 2.08260 R22 2.74595 -0.01547 0.00000 -0.04365 -0.04345 2.70250 R23 2.74581 -0.01547 0.00000 -0.04361 -0.04341 2.70240 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 A1 2.06025 -0.00029 0.00000 0.00498 0.00482 2.06508 A2 2.10989 -0.00012 0.00000 -0.00751 -0.00759 2.10230 A3 2.09696 0.00014 0.00000 -0.00216 -0.00228 2.09468 A4 1.70210 0.00252 0.00000 0.00317 0.00319 1.70529 A5 2.09663 -0.00076 0.00000 -0.00755 -0.00769 2.08894 A6 2.09457 0.00006 0.00000 0.00586 0.00601 2.10057 A7 1.71213 0.00002 0.00000 0.00317 0.00335 1.71548 A8 1.66209 0.00103 0.00000 -0.01263 -0.01280 1.64929 A9 2.01609 -0.00078 0.00000 0.00426 0.00425 2.02034 A10 1.70274 0.00252 0.00000 0.00307 0.00308 1.70582 A11 2.09647 -0.00076 0.00000 -0.00749 -0.00764 2.08884 A12 2.09427 0.00006 0.00000 0.00592 0.00607 2.10034 A13 1.71216 0.00002 0.00000 0.00306 0.00325 1.71540 A14 1.66270 0.00102 0.00000 -0.01273 -0.01290 1.64980 A15 2.01601 -0.00079 0.00000 0.00428 0.00427 2.02028 A16 2.06014 -0.00030 0.00000 0.00498 0.00482 2.06496 A17 2.09703 0.00014 0.00000 -0.00219 -0.00231 2.09472 A18 2.10991 -0.00011 0.00000 -0.00748 -0.00756 2.10235 A19 1.53296 0.00226 0.00000 0.00128 0.00045 1.53341 A20 1.88229 -0.00062 0.00000 -0.00882 -0.00860 1.87368 A21 1.77879 0.00559 0.00000 0.01675 0.01667 1.79546 A22 2.29966 -0.00319 0.00000 -0.03808 -0.03816 2.26150 A23 1.94740 0.00303 0.00000 0.03831 0.03844 1.98584 A24 1.90629 -0.00307 0.00000 -0.00138 -0.00146 1.90483 A25 1.88284 -0.00061 0.00000 -0.00888 -0.00867 1.87418 A26 1.53393 0.00225 0.00000 0.00107 0.00023 1.53416 A27 1.77889 0.00559 0.00000 0.01668 0.01659 1.79548 A28 2.29920 -0.00320 0.00000 -0.03797 -0.03806 2.26114 A29 1.90608 -0.00307 0.00000 -0.00134 -0.00142 1.90467 A30 1.94714 0.00302 0.00000 0.03836 0.03850 1.98563 A31 1.93899 -0.00149 0.00000 -0.00834 -0.00827 1.93072 A32 1.87871 0.00169 0.00000 0.00317 0.00323 1.88194 A33 1.96883 -0.00150 0.00000 -0.00027 -0.00048 1.96836 A34 1.83857 -0.00054 0.00000 -0.00057 -0.00059 1.83798 A35 1.92715 0.00171 0.00000 0.00916 0.00915 1.93630 A36 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A37 1.96887 -0.00151 0.00000 -0.00031 -0.00051 1.96836 A38 1.93894 -0.00149 0.00000 -0.00834 -0.00826 1.93067 A39 1.87877 0.00170 0.00000 0.00320 0.00326 1.88203 A40 1.92714 0.00172 0.00000 0.00918 0.00917 1.93632 A41 1.90605 0.00022 0.00000 -0.00333 -0.00319 1.90287 A42 1.83853 -0.00054 0.00000 -0.00058 -0.00061 1.83792 A43 1.86978 0.00120 0.00000 -0.00281 -0.00282 1.86696 A44 1.86978 0.00120 0.00000 -0.00280 -0.00280 1.86698 A45 1.85873 0.00364 0.00000 0.01214 0.01205 1.87078 A46 1.88611 0.00076 0.00000 0.01877 0.01838 1.90449 A47 1.89735 0.00171 0.00000 0.01533 0.01503 1.91238 A48 1.88612 0.00076 0.00000 0.01877 0.01838 1.90450 A49 1.89748 0.00171 0.00000 0.01532 0.01501 1.91249 A50 2.03078 -0.00764 0.00000 -0.07370 -0.07362 1.95716 D1 -1.13600 0.00078 0.00000 -0.00667 -0.00646 -1.14247 D2 -2.95011 -0.00062 0.00000 -0.01032 -0.01027 -2.96039 D3 0.61830 0.00355 0.00000 -0.01821 -0.01818 0.60012 D4 1.81412 -0.00074 0.00000 -0.03449 -0.03433 1.77979 D5 0.00001 -0.00214 0.00000 -0.03814 -0.03814 -0.03813 D6 -2.71476 0.00203 0.00000 -0.04604 -0.04605 -2.76081 D7 0.00026 0.00000 0.00000 -0.00006 -0.00006 0.00021 D8 2.95174 -0.00154 0.00000 -0.02832 -0.02845 2.92330 D9 -2.95134 0.00154 0.00000 0.02817 0.02830 -2.92304 D10 0.00015 0.00000 0.00000 -0.00009 -0.00009 0.00005 D11 -2.95418 -0.00331 0.00000 -0.04663 -0.04658 -3.00077 D12 0.99947 -0.00063 0.00000 -0.00378 -0.00367 0.99580 D13 -1.00637 0.00050 0.00000 -0.00645 -0.00622 -1.01259 D14 -0.82457 -0.00347 0.00000 -0.05291 -0.05295 -0.87753 D15 3.12908 -0.00079 0.00000 -0.01005 -0.01004 3.11904 D16 1.12324 0.00034 0.00000 -0.01273 -0.01259 1.11065 D17 1.21288 -0.00406 0.00000 -0.05059 -0.05065 1.16223 D18 -1.11665 -0.00138 0.00000 -0.00773 -0.00774 -1.12439 D19 -3.12249 -0.00025 0.00000 -0.01040 -0.01028 -3.13277 D20 -0.58809 -0.00301 0.00000 0.01893 0.01885 -0.56923 D21 -2.76275 -0.00298 0.00000 0.01349 0.01353 -2.74922 D22 1.51593 -0.00251 0.00000 0.01676 0.01676 1.53269 D23 1.18887 0.00059 0.00000 0.01622 0.01602 1.20489 D24 -0.98579 0.00062 0.00000 0.01077 0.01069 -0.97510 D25 -2.99030 0.00109 0.00000 0.01404 0.01393 -2.97637 D26 2.96146 0.00098 0.00000 0.01420 0.01408 2.97555 D27 0.78680 0.00101 0.00000 0.00876 0.00875 0.79556 D28 -1.21770 0.00147 0.00000 0.01203 0.01199 -1.20571 D29 1.13631 -0.00079 0.00000 0.00660 0.00640 1.14271 D30 -1.81370 0.00074 0.00000 0.03447 0.03431 -1.77939 D31 2.95081 0.00061 0.00000 0.01007 0.01002 2.96084 D32 0.00080 0.00214 0.00000 0.03794 0.03794 0.03873 D33 -0.61903 -0.00355 0.00000 0.01831 0.01828 -0.60075 D34 2.71414 -0.00202 0.00000 0.04618 0.04619 2.76033 D35 -0.99915 0.00063 0.00000 0.00376 0.00365 -0.99550 D36 2.95446 0.00331 0.00000 0.04664 0.04659 3.00105 D37 1.00671 -0.00050 0.00000 0.00644 0.00620 1.01291 D38 -3.12876 0.00078 0.00000 0.01003 0.01001 -3.11875 D39 0.82485 0.00347 0.00000 0.05291 0.05295 0.87780 D40 -1.12290 -0.00034 0.00000 0.01270 0.01256 -1.11034 D41 1.11691 0.00138 0.00000 0.00773 0.00773 1.12465 D42 -1.21266 0.00406 0.00000 0.05060 0.05067 -1.16199 D43 3.12278 0.00025 0.00000 0.01040 0.01028 3.13306 D44 2.76400 0.00298 0.00000 -0.01359 -0.01363 2.75037 D45 -1.51463 0.00251 0.00000 -0.01687 -0.01687 -1.53151 D46 0.58932 0.00301 0.00000 -0.01903 -0.01895 0.57037 D47 0.98598 -0.00062 0.00000 -0.01071 -0.01063 0.97535 D48 2.99053 -0.00108 0.00000 -0.01399 -0.01387 2.97666 D49 -1.18870 -0.00059 0.00000 -0.01615 -0.01595 -1.20465 D50 -0.78694 -0.00101 0.00000 -0.00853 -0.00853 -0.79547 D51 1.21762 -0.00147 0.00000 -0.01181 -0.01177 1.20584 D52 -2.96162 -0.00097 0.00000 -0.01397 -0.01385 -2.97547 D53 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00020 D54 1.80869 0.00090 0.00000 -0.02811 -0.02778 1.78091 D55 -1.92034 -0.00474 0.00000 -0.01435 -0.01430 -1.93464 D56 -1.80740 -0.00091 0.00000 0.02774 0.02741 -1.77999 D57 0.00149 0.00000 0.00000 -0.00038 -0.00038 0.00112 D58 2.55565 -0.00565 0.00000 0.01338 0.01310 2.56875 D59 1.91964 0.00474 0.00000 0.01446 0.01441 1.93405 D60 -2.55464 0.00564 0.00000 -0.01366 -0.01338 -2.56802 D61 -0.00049 0.00000 0.00000 0.00010 0.00010 -0.00039 D62 1.89198 0.00059 0.00000 0.01087 0.01095 1.90293 D63 -2.77851 0.00602 0.00000 0.02779 0.02788 -2.75063 D64 -0.09614 -0.00019 0.00000 0.01339 0.01329 -0.08284 D65 -1.89178 -0.00060 0.00000 -0.01095 -0.01103 -1.90282 D66 0.09692 0.00019 0.00000 -0.01355 -0.01346 0.08346 D67 2.77766 -0.00603 0.00000 -0.02763 -0.02771 2.74995 D68 -0.00071 0.00000 0.00000 0.00006 0.00006 -0.00065 D69 2.18039 -0.00176 0.00000 -0.00406 -0.00413 2.17626 D70 -2.08905 -0.00132 0.00000 -0.00151 -0.00155 -2.09059 D71 -2.18185 0.00176 0.00000 0.00417 0.00425 -2.17761 D72 -0.00076 0.00000 0.00000 0.00006 0.00006 -0.00070 D73 2.01300 0.00044 0.00000 0.00261 0.00264 2.01564 D74 2.08753 0.00132 0.00000 0.00162 0.00166 2.08918 D75 -2.01457 -0.00044 0.00000 -0.00249 -0.00253 -2.01709 D76 -0.00081 0.00000 0.00000 0.00005 0.00005 -0.00076 D77 0.15255 0.00084 0.00000 -0.02006 -0.02006 0.13249 D78 2.17541 0.00393 0.00000 0.01701 0.01728 2.19269 D79 -1.88911 -0.00396 0.00000 -0.05216 -0.05238 -1.94150 D80 -0.15284 -0.00084 0.00000 0.02011 0.02012 -0.13272 D81 -2.17569 -0.00393 0.00000 -0.01695 -0.01722 -2.19291 D82 1.88874 0.00396 0.00000 0.05224 0.05246 1.94120 Item Value Threshold Converged? Maximum Force 0.015473 0.000450 NO RMS Force 0.003593 0.000300 NO Maximum Displacement 0.190845 0.001800 NO RMS Displacement 0.039244 0.001200 NO Predicted change in Energy=-3.987832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656888 -0.705319 1.485342 2 6 0 1.032807 -1.362129 0.324331 3 6 0 1.031357 1.361925 0.325250 4 6 0 0.656243 0.703938 1.485918 5 1 0 0.180242 -1.249655 2.296606 6 1 0 0.179155 1.247205 2.297628 7 6 0 -0.672299 -0.693347 -0.964568 8 1 0 -0.319619 -1.379641 -1.717229 9 6 0 -0.672273 0.693990 -0.963788 10 1 0 -0.320293 1.380841 -1.716316 11 1 0 0.879302 2.436846 0.241676 12 1 0 0.881372 -2.437042 0.239701 13 6 0 2.098190 0.776963 -0.574233 14 1 0 2.001377 1.170804 -1.597078 15 1 0 3.076277 1.136340 -0.215437 16 6 0 2.098668 -0.775466 -0.575140 17 1 0 2.001384 -1.168191 -1.598375 18 1 0 3.077255 -1.134650 -0.217503 19 8 0 -1.789019 -1.151109 -0.264803 20 8 0 -1.789399 1.150828 -0.263848 21 6 0 -2.441646 -0.000442 0.278552 22 1 0 -3.493467 -0.000485 -0.037835 23 1 0 -2.338504 -0.000938 1.370519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385878 0.000000 3 C 2.399903 2.724055 0.000000 4 C 1.409257 2.399941 1.385932 0.000000 5 H 1.087034 2.151600 3.380975 2.168021 0.000000 6 H 2.168037 3.381012 2.151670 1.087026 2.496860 7 C 2.787282 2.239625 2.964831 3.118062 3.416367 8 H 3.415368 2.448945 3.676010 3.943826 4.046929 9 C 3.118168 2.965497 2.238328 2.786775 3.890335 10 H 3.944307 3.676820 2.448532 3.415570 4.824271 11 H 3.386646 3.802974 1.088834 2.144963 4.278050 12 H 2.144966 1.088821 3.802889 3.386664 2.476354 13 C 2.918280 2.553072 1.513071 2.515704 4.003427 14 H 3.850817 3.323506 2.161669 3.395911 4.933145 15 H 3.483934 3.272533 2.127188 2.989673 4.515568 16 C 2.515797 1.513038 2.553096 2.918422 3.485992 17 H 3.395766 2.161609 3.323067 3.850602 4.300473 18 H 2.990348 2.127229 3.273098 3.484731 3.837533 19 O 3.040428 2.890382 3.823353 3.533487 3.232417 20 O 3.534015 3.824363 2.889336 3.040157 4.024640 21 C 3.399134 3.732038 3.730948 3.398647 3.536577 22 H 4.476864 4.740506 4.739412 4.476397 4.528375 23 H 3.079239 3.783264 3.782320 3.078746 2.959901 6 7 8 9 10 6 H 0.000000 7 C 3.890069 0.000000 8 H 4.823710 1.077906 0.000000 9 C 3.415818 1.387337 2.234275 0.000000 10 H 4.047104 2.234120 2.760483 1.077939 0.000000 11 H 2.476367 3.696025 4.454245 2.626419 2.527431 12 H 4.278066 2.627666 2.527855 3.696696 4.454911 13 C 3.485888 3.160663 3.435577 2.798947 2.741912 14 H 4.300589 3.320192 3.450541 2.788694 2.334199 15 H 3.836809 4.238016 4.485271 3.848030 3.721439 16 C 4.003564 2.799403 2.741808 3.160453 3.435596 17 H 4.932899 2.788507 2.333643 3.319467 3.449879 18 H 4.516426 3.848638 3.721284 4.237904 4.485250 19 O 4.023888 1.395091 2.078678 2.267177 3.267234 20 O 3.231973 2.267135 3.267391 1.395202 2.078663 21 C 3.535801 2.270694 3.223093 2.270754 3.222976 22 H 4.527612 3.049242 3.846524 3.049397 3.846348 23 H 2.959053 2.950983 3.938389 2.950973 3.938406 11 12 13 14 15 11 H 0.000000 12 H 4.873889 0.000000 13 C 2.215087 3.531709 0.000000 14 H 2.498586 4.200562 1.100315 0.000000 15 H 2.593640 4.218272 1.102062 1.750865 0.000000 16 C 3.531712 2.215087 1.552430 2.200406 2.177179 17 H 4.200137 2.498586 2.200424 2.338995 2.894612 18 H 4.218700 2.593678 2.177175 2.894107 2.270991 19 O 4.499987 3.006515 4.350127 4.640403 5.376427 20 O 3.005223 4.501043 3.917839 4.018443 4.865938 21 C 4.119517 4.120798 4.684198 4.962888 5.655420 22 H 5.013962 5.015282 5.670871 5.830649 6.669742 23 H 4.191820 4.192964 4.906266 5.386481 5.755737 16 17 18 19 20 16 C 0.000000 17 H 1.100321 0.000000 18 H 1.102066 1.750837 0.000000 19 O 3.918103 4.018191 4.866532 0.000000 20 O 4.350239 4.639918 5.376791 2.301937 0.000000 21 C 4.684432 4.962560 5.656038 1.430102 1.430050 22 H 5.671091 5.830284 6.670308 2.068960 2.068925 23 H 4.906524 5.386226 5.756524 2.073429 2.073460 21 22 23 21 C 0.000000 22 H 1.098375 0.000000 23 H 1.096828 1.821374 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700376 -0.705185 1.465340 2 6 0 1.042783 -1.362136 0.294088 3 6 0 1.041467 1.361918 0.294752 4 6 0 0.699803 0.704072 1.465782 5 1 0 0.247196 -1.249414 2.290013 6 1 0 0.246235 1.247446 2.290795 7 6 0 -0.698596 -0.693421 -0.945402 8 1 0 -0.367695 -1.379811 -1.707804 9 6 0 -0.698493 0.693916 -0.944774 10 1 0 -0.368235 1.380672 -1.707171 11 1 0 0.887117 2.436837 0.215461 12 1 0 0.888939 -2.437052 0.213957 13 6 0 2.082015 0.776815 -0.634924 14 1 0 1.955893 1.170549 -1.654611 15 1 0 3.070013 1.136190 -0.304394 16 6 0 2.082406 -0.775614 -0.635676 17 1 0 1.955771 -1.168446 -1.655653 18 1 0 3.070843 -1.134801 -0.306241 19 8 0 -1.794784 -1.151061 -0.213817 20 8 0 -1.795047 1.150876 -0.213102 21 6 0 -2.431498 -0.000307 0.347924 22 1 0 -3.491969 -0.000340 0.061864 23 1 0 -2.297050 -0.000691 1.436481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376923 1.0405475 0.9660562 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9303000593 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000055 -0.013843 0.000019 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121999 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002920885 0.004727183 0.004948853 2 6 -0.004646984 0.000737115 -0.006845076 3 6 -0.004630405 -0.000725689 -0.006835160 4 6 0.002931457 -0.004726464 0.004946623 5 1 -0.000905044 -0.000057073 -0.000291748 6 1 -0.000908628 0.000056398 -0.000290930 7 6 -0.000415624 -0.006669015 0.006992157 8 1 -0.000165400 0.002437020 -0.004652656 9 6 -0.000438744 0.006662710 0.006981674 10 1 -0.000154083 -0.002439049 -0.004643061 11 1 0.000909464 0.000169677 0.001930689 12 1 0.000912938 -0.000178190 0.001935050 13 6 0.004739455 0.002890029 0.000226218 14 1 -0.000436455 0.000034218 0.001386918 15 1 -0.001484367 -0.000609273 -0.001117306 16 6 0.004739643 -0.002886011 0.000216396 17 1 -0.000432753 -0.000035919 0.001387748 18 1 -0.001484088 0.000609463 -0.001115096 19 8 -0.001798934 0.004448014 -0.000190430 20 8 -0.001797728 -0.004448218 -0.000191511 21 6 0.005983498 0.000004704 -0.006602082 22 1 -0.000466761 -0.000001419 0.002496862 23 1 -0.002971345 -0.000000210 -0.000674132 ------------------------------------------------------------------- Cartesian Forces: Max 0.006992157 RMS 0.003221956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003905969 RMS 0.001178451 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 --- -0.04020 0.00022 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02530 0.02883 0.03276 0.03487 Eigenvalues --- 0.03607 0.04080 0.04366 0.04645 0.05189 Eigenvalues --- 0.05194 0.05491 0.07205 0.07279 0.07504 Eigenvalues --- 0.07640 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09552 0.10090 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12698 0.14576 0.18651 0.19104 Eigenvalues --- 0.23561 0.25517 0.25894 0.26145 0.28658 Eigenvalues --- 0.29814 0.29992 0.30415 0.31515 0.31910 Eigenvalues --- 0.32140 0.32741 0.33971 0.35268 0.35278 Eigenvalues --- 0.35973 0.36065 0.37514 0.38793 0.39130 Eigenvalues --- 0.41537 0.41747 0.43863 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.55933 -0.55881 -0.17956 0.17954 -0.14574 D63 R13 D33 D3 D34 1 0.14565 0.12720 -0.11963 0.11956 -0.11609 RFO step: Lambda0=5.989359181D-04 Lambda=-2.37623873D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03510022 RMS(Int)= 0.00048855 Iteration 2 RMS(Cart)= 0.00053774 RMS(Int)= 0.00009798 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61893 0.00391 0.00000 -0.00447 -0.00452 2.61441 R2 2.66311 -0.00350 0.00000 0.00360 0.00350 2.66661 R3 2.05420 0.00021 0.00000 0.00080 0.00080 2.05499 R4 4.23228 0.00083 0.00000 0.10997 0.11001 4.34228 R5 2.05757 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R6 2.85923 0.00122 0.00000 0.00302 0.00301 2.86224 R7 2.61903 0.00391 0.00000 -0.00460 -0.00465 2.61439 R8 4.22983 0.00084 0.00000 0.11211 0.11215 4.34198 R9 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R10 2.85929 0.00122 0.00000 0.00294 0.00293 2.86222 R11 2.05418 0.00021 0.00000 0.00082 0.00082 2.05500 R12 2.03695 0.00164 0.00000 0.00464 0.00464 2.04158 R13 2.62169 0.00191 0.00000 -0.01002 -0.00996 2.61173 R14 2.63634 -0.00147 0.00000 -0.01131 -0.01133 2.62501 R15 2.03701 0.00164 0.00000 0.00457 0.00457 2.04158 R16 2.63655 -0.00147 0.00000 -0.01154 -0.01156 2.62499 R17 2.07929 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R18 2.08260 -0.00188 0.00000 -0.00630 -0.00630 2.07630 R19 2.93367 0.00109 0.00000 0.01025 0.01024 2.94390 R20 2.07931 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R21 2.08260 -0.00188 0.00000 -0.00631 -0.00631 2.07629 R22 2.70250 -0.00361 0.00000 -0.01200 -0.01195 2.69055 R23 2.70240 -0.00361 0.00000 -0.01188 -0.01184 2.69056 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R25 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07342 A1 2.06508 -0.00011 0.00000 0.00314 0.00308 2.06816 A2 2.10230 -0.00008 0.00000 -0.00571 -0.00588 2.09642 A3 2.09468 0.00005 0.00000 -0.00331 -0.00350 2.09118 A4 1.70529 0.00112 0.00000 0.00259 0.00262 1.70790 A5 2.08894 -0.00032 0.00000 -0.00975 -0.00986 2.07908 A6 2.10057 -0.00011 0.00000 0.00306 0.00312 2.10369 A7 1.71548 0.00007 0.00000 0.01334 0.01343 1.72891 A8 1.64929 0.00033 0.00000 -0.00898 -0.00907 1.64023 A9 2.02034 -0.00020 0.00000 0.00402 0.00405 2.02439 A10 1.70582 0.00112 0.00000 0.00215 0.00218 1.70800 A11 2.08884 -0.00032 0.00000 -0.00964 -0.00974 2.07910 A12 2.10034 -0.00011 0.00000 0.00322 0.00328 2.10362 A13 1.71540 0.00007 0.00000 0.01323 0.01332 1.72872 A14 1.64980 0.00032 0.00000 -0.00934 -0.00942 1.64039 A15 2.02028 -0.00020 0.00000 0.00410 0.00414 2.02442 A16 2.06496 -0.00011 0.00000 0.00325 0.00319 2.06814 A17 2.09472 0.00005 0.00000 -0.00336 -0.00354 2.09117 A18 2.10235 -0.00008 0.00000 -0.00574 -0.00591 2.09644 A19 1.53341 0.00095 0.00000 0.01049 0.01014 1.54355 A20 1.87368 -0.00034 0.00000 -0.00499 -0.00492 1.86876 A21 1.79546 0.00237 0.00000 0.01215 0.01215 1.80760 A22 2.26150 -0.00151 0.00000 -0.03808 -0.03805 2.22345 A23 1.98584 0.00117 0.00000 0.02798 0.02791 2.01375 A24 1.90483 -0.00105 0.00000 0.00219 0.00206 1.90689 A25 1.87418 -0.00033 0.00000 -0.00547 -0.00540 1.86878 A26 1.53416 0.00094 0.00000 0.00978 0.00940 1.54356 A27 1.79548 0.00237 0.00000 0.01198 0.01198 1.80746 A28 2.26114 -0.00151 0.00000 -0.03770 -0.03766 2.22348 A29 1.90467 -0.00105 0.00000 0.00238 0.00225 1.90691 A30 1.98563 0.00117 0.00000 0.02817 0.02812 2.01375 A31 1.93072 -0.00058 0.00000 -0.00581 -0.00579 1.92493 A32 1.88194 0.00060 0.00000 0.00302 0.00305 1.88499 A33 1.96836 -0.00044 0.00000 0.00029 0.00021 1.96856 A34 1.83798 -0.00014 0.00000 0.00027 0.00026 1.83824 A35 1.93630 0.00054 0.00000 0.00177 0.00178 1.93808 A36 1.90288 0.00005 0.00000 0.00061 0.00065 1.90352 A37 1.96836 -0.00044 0.00000 0.00027 0.00019 1.96855 A38 1.93067 -0.00058 0.00000 -0.00581 -0.00579 1.92489 A39 1.88203 0.00060 0.00000 0.00300 0.00302 1.88505 A40 1.93632 0.00055 0.00000 0.00177 0.00177 1.93809 A41 1.90287 0.00004 0.00000 0.00063 0.00067 1.90354 A42 1.83792 -0.00014 0.00000 0.00031 0.00030 1.83822 A43 1.86696 0.00056 0.00000 -0.00232 -0.00276 1.86420 A44 1.86698 0.00056 0.00000 -0.00234 -0.00279 1.86419 A45 1.87078 0.00096 0.00000 0.00816 0.00776 1.87854 A46 1.90449 0.00032 0.00000 0.00999 0.00993 1.91442 A47 1.91238 0.00062 0.00000 0.00450 0.00454 1.91692 A48 1.90450 0.00032 0.00000 0.00998 0.00992 1.91443 A49 1.91249 0.00062 0.00000 0.00439 0.00443 1.91692 A50 1.95716 -0.00268 0.00000 -0.03505 -0.03504 1.92212 D1 -1.14247 0.00029 0.00000 -0.00352 -0.00344 -1.14591 D2 -2.96039 -0.00040 0.00000 -0.01819 -0.01811 -2.97850 D3 0.60012 0.00134 0.00000 -0.01182 -0.01181 0.58830 D4 1.77979 -0.00043 0.00000 -0.03402 -0.03395 1.74584 D5 -0.03813 -0.00112 0.00000 -0.04868 -0.04863 -0.08675 D6 -2.76081 0.00062 0.00000 -0.04232 -0.04233 -2.80314 D7 0.00021 0.00000 0.00000 -0.00028 -0.00028 -0.00008 D8 2.92330 -0.00073 0.00000 -0.03079 -0.03085 2.89245 D9 -2.92304 0.00073 0.00000 0.03039 0.03045 -2.89259 D10 0.00005 0.00000 0.00000 -0.00012 -0.00012 -0.00007 D11 -3.00077 -0.00161 0.00000 -0.04065 -0.04065 -3.04142 D12 0.99580 -0.00028 0.00000 -0.00276 -0.00273 0.99307 D13 -1.01259 -0.00004 0.00000 -0.00872 -0.00855 -1.02114 D14 -0.87753 -0.00164 0.00000 -0.04683 -0.04684 -0.92436 D15 3.11904 -0.00031 0.00000 -0.00894 -0.00891 3.11012 D16 1.11065 -0.00007 0.00000 -0.01489 -0.01473 1.09592 D17 1.16223 -0.00176 0.00000 -0.04238 -0.04242 1.11981 D18 -1.12439 -0.00043 0.00000 -0.00449 -0.00450 -1.12889 D19 -3.13277 -0.00019 0.00000 -0.01045 -0.01032 3.14009 D20 -0.56923 -0.00117 0.00000 0.01206 0.01204 -0.55720 D21 -2.74922 -0.00111 0.00000 0.01403 0.01403 -2.73519 D22 1.53269 -0.00099 0.00000 0.01504 0.01504 1.54773 D23 1.20489 0.00033 0.00000 0.01020 0.01015 1.21504 D24 -0.97510 0.00039 0.00000 0.01217 0.01214 -0.96296 D25 -2.97637 0.00052 0.00000 0.01319 0.01315 -2.96322 D26 2.97555 0.00053 0.00000 0.02135 0.02135 2.99690 D27 0.79556 0.00059 0.00000 0.02332 0.02334 0.81890 D28 -1.20571 0.00072 0.00000 0.02434 0.02435 -1.18136 D29 1.14271 -0.00029 0.00000 0.00343 0.00335 1.14606 D30 -1.77939 0.00043 0.00000 0.03377 0.03370 -1.74569 D31 2.96084 0.00040 0.00000 0.01772 0.01765 2.97849 D32 0.03873 0.00112 0.00000 0.04805 0.04800 0.08674 D33 -0.60075 -0.00134 0.00000 0.01238 0.01237 -0.58838 D34 2.76033 -0.00062 0.00000 0.04272 0.04273 2.80306 D35 -0.99550 0.00027 0.00000 0.00270 0.00266 -0.99284 D36 3.00105 0.00161 0.00000 0.04057 0.04056 3.04162 D37 1.01291 0.00004 0.00000 0.00860 0.00843 1.02134 D38 -3.11875 0.00030 0.00000 0.00889 0.00887 -3.10988 D39 0.87780 0.00164 0.00000 0.04676 0.04677 0.92457 D40 -1.11034 0.00007 0.00000 0.01479 0.01463 -1.09571 D41 1.12465 0.00043 0.00000 0.00444 0.00445 1.12910 D42 -1.16199 0.00177 0.00000 0.04230 0.04235 -1.11964 D43 3.13306 0.00019 0.00000 0.01034 0.01022 -3.13991 D44 2.75037 0.00111 0.00000 -0.01459 -0.01459 2.73578 D45 -1.53151 0.00098 0.00000 -0.01563 -0.01562 -1.54713 D46 0.57037 0.00117 0.00000 -0.01264 -0.01262 0.55775 D47 0.97535 -0.00039 0.00000 -0.01203 -0.01200 0.96335 D48 2.97666 -0.00051 0.00000 -0.01307 -0.01303 2.96362 D49 -1.20465 -0.00032 0.00000 -0.01009 -0.01003 -1.21468 D50 -0.79547 -0.00059 0.00000 -0.02289 -0.02291 -0.81838 D51 1.20584 -0.00072 0.00000 -0.02393 -0.02394 1.18190 D52 -2.97547 -0.00053 0.00000 -0.02095 -0.02094 -2.99641 D53 -0.00020 0.00000 0.00000 0.00005 0.00005 -0.00015 D54 1.78091 0.00026 0.00000 -0.01007 -0.01001 1.77091 D55 -1.93464 -0.00209 0.00000 -0.01224 -0.01221 -1.94684 D56 -1.77999 -0.00026 0.00000 0.00887 0.00883 -1.77117 D57 0.00112 0.00000 0.00000 -0.00124 -0.00123 -0.00011 D58 2.56875 -0.00235 0.00000 -0.00342 -0.00343 2.56532 D59 1.93405 0.00209 0.00000 0.01268 0.01264 1.94669 D60 -2.56802 0.00234 0.00000 0.00256 0.00259 -2.56544 D61 -0.00039 0.00000 0.00000 0.00038 0.00039 0.00000 D62 1.90293 0.00032 0.00000 0.03265 0.03263 1.93556 D63 -2.75063 0.00276 0.00000 0.05708 0.05737 -2.69326 D64 -0.08284 -0.00001 0.00000 0.03159 0.03149 -0.05136 D65 -1.90282 -0.00032 0.00000 -0.03273 -0.03270 -1.93551 D66 0.08346 0.00001 0.00000 -0.03221 -0.03210 0.05136 D67 2.74995 -0.00276 0.00000 -0.05634 -0.05658 2.69337 D68 -0.00065 0.00000 0.00000 0.00029 0.00029 -0.00036 D69 2.17626 -0.00068 0.00000 -0.00582 -0.00585 2.17041 D70 -2.09059 -0.00051 0.00000 -0.00408 -0.00409 -2.09468 D71 -2.17761 0.00068 0.00000 0.00638 0.00640 -2.17120 D72 -0.00070 0.00000 0.00000 0.00027 0.00027 -0.00043 D73 2.01564 0.00017 0.00000 0.00201 0.00202 2.01766 D74 2.08918 0.00051 0.00000 0.00469 0.00470 2.09388 D75 -2.01709 -0.00017 0.00000 -0.00142 -0.00144 -2.01853 D76 -0.00076 0.00000 0.00000 0.00032 0.00032 -0.00044 D77 0.13249 0.00016 0.00000 -0.05031 -0.05030 0.08218 D78 2.19269 0.00124 0.00000 -0.02858 -0.02854 2.16415 D79 -1.94150 -0.00148 0.00000 -0.06272 -0.06270 -2.00420 D80 -0.13272 -0.00016 0.00000 0.05054 0.05054 -0.08218 D81 -2.19291 -0.00124 0.00000 0.02880 0.02876 -2.16415 D82 1.94120 0.00148 0.00000 0.06302 0.06300 2.00420 Item Value Threshold Converged? Maximum Force 0.003906 0.000450 NO RMS Force 0.001178 0.000300 NO Maximum Displacement 0.217647 0.001800 NO RMS Displacement 0.035075 0.001200 NO Predicted change in Energy=-9.738952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706085 -0.706152 1.509339 2 6 0 1.065964 -1.365584 0.347584 3 6 0 1.065089 1.365654 0.348832 4 6 0 0.705587 0.704958 1.509969 5 1 0 0.213628 -1.247381 2.313776 6 1 0 0.212691 1.245118 2.314857 7 6 0 -0.701283 -0.690828 -0.956868 8 1 0 -0.338845 -1.346547 -1.735230 9 6 0 -0.701562 0.691241 -0.956321 10 1 0 -0.339312 1.347744 -1.734106 11 1 0 0.922481 2.443277 0.286473 12 1 0 0.924112 -2.443256 0.284314 13 6 0 2.110229 0.779713 -0.577689 14 1 0 1.982220 1.174665 -1.594476 15 1 0 3.095196 1.138585 -0.248664 16 6 0 2.110544 -0.778133 -0.578622 17 1 0 1.982257 -1.171932 -1.595825 18 1 0 3.095794 -1.137013 -0.250464 19 8 0 -1.813129 -1.149449 -0.261845 20 8 0 -1.813574 1.148897 -0.260949 21 6 0 -2.486515 -0.000607 0.241993 22 1 0 -3.529982 -0.000676 -0.105416 23 1 0 -2.453678 -0.001028 1.338710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383488 0.000000 3 C 2.401674 2.731238 0.000000 4 C 1.411110 2.401698 1.383474 0.000000 5 H 1.087456 2.146243 3.378452 2.167892 0.000000 6 H 2.167890 3.378461 2.146244 1.087458 2.492499 7 C 2.839559 2.297837 3.008993 3.164298 3.441500 8 H 3.468316 2.512363 3.697348 3.978798 4.087727 9 C 3.164436 3.009127 2.297675 2.839514 3.910161 10 H 3.978854 3.697348 2.512228 3.468286 4.840017 11 H 3.385429 3.812053 1.088806 2.136759 4.270057 12 H 2.136763 1.088808 3.812064 3.385445 2.460411 13 C 2.921490 2.559086 1.514624 2.517325 4.008339 14 H 3.847032 3.326257 2.157325 3.389394 4.926322 15 H 3.493062 3.277828 2.128355 2.998508 4.534574 16 C 2.517394 1.514630 2.559096 2.921588 3.490623 17 H 3.389338 2.157298 3.325993 3.846889 4.291704 18 H 2.998876 2.128406 3.278149 3.493575 3.859325 19 O 3.111277 2.950813 3.870763 3.594730 3.278896 20 O 3.594970 3.871003 2.950511 3.111175 4.059668 21 C 3.506659 3.807154 3.806832 3.506437 3.624569 22 H 4.587961 4.815693 4.815378 4.587748 4.628323 23 H 3.241977 3.902848 3.902486 3.241713 3.101398 6 7 8 9 10 6 H 0.000000 7 C 3.909912 0.000000 8 H 4.839848 1.080360 0.000000 9 C 3.441401 1.382068 2.211525 0.000000 10 H 4.087706 2.211537 2.694292 1.080357 0.000000 11 H 2.460433 3.742342 4.476718 2.692895 2.622032 12 H 4.270050 2.693222 2.622287 3.742600 4.476822 13 C 3.490569 3.195445 3.443669 2.838549 2.767708 14 H 4.291745 3.329834 3.429821 2.800647 2.332158 15 H 3.858992 4.273354 4.492038 3.887964 3.747816 16 C 4.008443 2.838497 2.767733 3.195255 3.443296 17 H 4.926147 2.800200 2.331833 3.329153 3.428931 18 H 4.535162 3.887915 3.747690 4.273249 4.491677 19 O 4.059223 1.389097 2.093615 2.259650 3.252025 20 O 3.278687 2.259663 3.252010 1.389087 2.093605 21 C 3.624129 2.258478 3.214569 2.258466 3.214576 22 H 4.627885 3.033614 3.827664 3.033603 3.827694 23 H 3.100849 2.969240 3.966364 2.969227 3.966349 11 12 13 14 15 11 H 0.000000 12 H 4.886534 0.000000 13 C 2.219227 3.540827 0.000000 14 H 2.504075 4.211745 1.098284 0.000000 15 H 2.590228 4.222234 1.098729 1.746776 0.000000 16 C 3.540815 2.219215 1.557847 2.204959 2.179959 17 H 4.211402 2.504169 2.204971 2.346597 2.896888 18 H 4.222566 2.590070 2.179966 2.896596 2.275599 19 O 4.548835 3.076477 4.383397 4.645652 5.415434 20 O 3.075889 4.549263 3.953841 4.023308 4.908796 21 C 4.194736 4.195319 4.734009 4.972271 5.717867 22 H 5.094204 5.094805 5.713496 5.829502 6.723943 23 H 4.298870 4.299499 5.011127 5.446377 5.882896 16 17 18 19 20 16 C 0.000000 17 H 1.098288 0.000000 18 H 1.098726 1.746762 0.000000 19 O 3.953914 4.023054 4.908951 0.000000 20 O 4.383271 4.645049 5.415477 2.298346 0.000000 21 C 4.734017 4.971872 5.718051 1.423777 1.423783 22 H 5.713484 5.829060 6.724076 2.071650 2.071657 23 H 5.011206 5.446103 5.883245 2.071461 2.071465 21 22 23 21 C 0.000000 22 H 1.099780 0.000000 23 H 1.097208 1.801091 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771913 -0.705696 1.471734 2 6 0 1.079871 -1.365643 0.295439 3 6 0 1.079533 1.365595 0.295655 4 6 0 0.771692 0.705414 1.471833 5 1 0 0.315471 -1.246522 2.297403 6 1 0 0.315022 1.245977 2.297549 7 6 0 -0.743295 -0.691045 -0.929729 8 1 0 -0.415800 -1.347133 -1.723123 9 6 0 -0.743305 0.691023 -0.929711 10 1 0 -0.415742 1.347159 -1.723033 11 1 0 0.934494 2.443222 0.239252 12 1 0 0.935166 -2.443312 0.238935 13 6 0 2.082511 0.779098 -0.676014 14 1 0 1.909666 1.173685 -1.686288 15 1 0 3.081146 1.137905 -0.391074 16 6 0 2.082510 -0.778749 -0.676351 17 1 0 1.909230 -1.172912 -1.686719 18 1 0 3.081263 -1.137693 -0.392009 19 8 0 -1.823349 -1.149185 -0.185967 20 8 0 -1.823350 1.149161 -0.185953 21 6 0 -2.473558 -0.000020 0.346749 22 1 0 -3.531387 -0.000021 0.045894 23 1 0 -2.392182 -0.000027 1.440936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282216 1.0116997 0.9432310 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1632407724 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000146 -0.008560 0.000061 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490148916 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000395607 0.000459171 0.000591143 2 6 -0.000541222 0.000007056 -0.000936631 3 6 -0.000542340 0.000002287 -0.000947927 4 6 0.000391973 -0.000465751 0.000603944 5 1 0.000031034 0.000000516 0.000053060 6 1 0.000032081 -0.000000690 0.000052907 7 6 0.000665810 -0.001233383 0.000488247 8 1 -0.000239815 0.000255880 -0.000524427 9 6 0.000680574 0.001230340 0.000499040 10 1 -0.000241703 -0.000256990 -0.000529250 11 1 0.000224440 0.000047412 0.000264644 12 1 0.000219995 -0.000046140 0.000261602 13 6 0.000508527 0.000109157 0.000204240 14 1 -0.000092225 -0.000019444 0.000022886 15 1 0.000050242 0.000022182 -0.000076988 16 6 0.000500356 -0.000110151 0.000203430 17 1 -0.000090102 0.000019945 0.000022651 18 1 0.000050574 -0.000022042 -0.000074209 19 8 -0.000620173 0.000153751 0.000093844 20 8 -0.000633928 -0.000156015 0.000094269 21 6 -0.000494062 0.000002259 0.000082084 22 1 -0.000063757 0.000000548 -0.000240724 23 1 -0.000191887 0.000000102 -0.000207836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233383 RMS 0.000402759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855756 RMS 0.000236368 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00022 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02297 Eigenvalues --- 0.02371 0.02529 0.02840 0.03204 0.03486 Eigenvalues --- 0.03607 0.04080 0.04361 0.04644 0.05188 Eigenvalues --- 0.05193 0.05465 0.07201 0.07243 0.07504 Eigenvalues --- 0.07569 0.07930 0.08524 0.09196 0.09511 Eigenvalues --- 0.09514 0.10063 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12690 0.14571 0.18644 0.19026 Eigenvalues --- 0.23550 0.25512 0.25892 0.26126 0.28658 Eigenvalues --- 0.29807 0.29980 0.30415 0.31514 0.31908 Eigenvalues --- 0.32088 0.32739 0.33969 0.35268 0.35277 Eigenvalues --- 0.35973 0.36064 0.37505 0.38793 0.39115 Eigenvalues --- 0.41531 0.41741 0.43847 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56216 -0.56213 -0.17464 0.17445 0.15439 D67 R13 D3 D33 D20 1 -0.15423 0.12449 0.11763 -0.11756 -0.11193 RFO step: Lambda0=7.501915737D-06 Lambda=-1.89928939D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397697 RMS(Int)= 0.00047499 Iteration 2 RMS(Cart)= 0.00056931 RMS(Int)= 0.00011884 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61441 0.00051 0.00000 -0.00044 -0.00047 2.61395 R2 2.66661 -0.00030 0.00000 0.00076 0.00072 2.66733 R3 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R4 4.34228 0.00050 0.00000 0.02235 0.02234 4.36462 R5 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R6 2.86224 0.00019 0.00000 0.00060 0.00063 2.86286 R7 2.61439 0.00052 0.00000 -0.00030 -0.00032 2.61406 R8 4.34198 0.00051 0.00000 0.02057 0.02056 4.36254 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86222 0.00019 0.00000 0.00068 0.00071 2.86293 R11 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R12 2.04158 0.00014 0.00000 0.00086 0.00086 2.04244 R13 2.61173 0.00086 0.00000 0.00046 0.00046 2.61219 R14 2.62501 0.00072 0.00000 0.00063 0.00064 2.62565 R15 2.04158 0.00014 0.00000 0.00091 0.00091 2.04249 R16 2.62499 0.00073 0.00000 0.00088 0.00089 2.62588 R17 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07551 R18 2.07630 0.00003 0.00000 0.00012 0.00012 2.07641 R19 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R21 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R22 2.69055 0.00008 0.00000 0.00006 0.00004 2.69059 R23 2.69056 0.00007 0.00000 -0.00008 -0.00009 2.69047 R24 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 A1 2.06816 0.00000 0.00000 0.00071 0.00073 2.06889 A2 2.09642 0.00003 0.00000 0.00033 0.00032 2.09674 A3 2.09118 -0.00003 0.00000 -0.00048 -0.00050 2.09068 A4 1.70790 0.00034 0.00000 -0.00046 -0.00043 1.70747 A5 2.07908 -0.00001 0.00000 -0.00173 -0.00176 2.07732 A6 2.10369 -0.00013 0.00000 0.00031 0.00030 2.10400 A7 1.72891 -0.00002 0.00000 0.00568 0.00569 1.73460 A8 1.64023 -0.00002 0.00000 -0.00116 -0.00120 1.63903 A9 2.02439 0.00000 0.00000 -0.00020 -0.00016 2.02423 A10 1.70800 0.00034 0.00000 -0.00008 -0.00005 1.70795 A11 2.07910 -0.00001 0.00000 -0.00181 -0.00184 2.07725 A12 2.10362 -0.00013 0.00000 0.00015 0.00015 2.10377 A13 1.72872 -0.00001 0.00000 0.00578 0.00579 1.73451 A14 1.64039 -0.00002 0.00000 -0.00088 -0.00093 1.63946 A15 2.02442 0.00000 0.00000 -0.00027 -0.00024 2.02418 A16 2.06814 -0.00001 0.00000 0.00061 0.00063 2.06877 A17 2.09117 -0.00003 0.00000 -0.00045 -0.00046 2.09071 A18 2.09644 0.00003 0.00000 0.00036 0.00035 2.09679 A19 1.54355 -0.00001 0.00000 0.00330 0.00326 1.54681 A20 1.86876 -0.00012 0.00000 -0.00141 -0.00140 1.86737 A21 1.80760 0.00078 0.00000 0.00147 0.00159 1.80919 A22 2.22345 -0.00006 0.00000 -0.00583 -0.00577 2.21769 A23 2.01375 0.00004 0.00000 0.00368 0.00379 2.01754 A24 1.90689 -0.00029 0.00000 0.00039 0.00018 1.90706 A25 1.86878 -0.00012 0.00000 -0.00091 -0.00090 1.86788 A26 1.54356 0.00000 0.00000 0.00395 0.00391 1.54748 A27 1.80746 0.00079 0.00000 0.00160 0.00172 1.80918 A28 2.22348 -0.00006 0.00000 -0.00621 -0.00615 2.21733 A29 1.90691 -0.00029 0.00000 0.00021 0.00000 1.90691 A30 2.01375 0.00005 0.00000 0.00351 0.00361 2.01736 A31 1.92493 -0.00007 0.00000 -0.00139 -0.00138 1.92355 A32 1.88499 0.00007 0.00000 0.00082 0.00083 1.88581 A33 1.96856 0.00000 0.00000 0.00042 0.00041 1.96897 A34 1.83824 0.00000 0.00000 -0.00001 -0.00001 1.83823 A35 1.93808 0.00002 0.00000 -0.00108 -0.00107 1.93701 A36 1.90352 -0.00002 0.00000 0.00130 0.00130 1.90482 A37 1.96855 0.00000 0.00000 0.00045 0.00044 1.96898 A38 1.92489 -0.00007 0.00000 -0.00135 -0.00135 1.92354 A39 1.88505 0.00006 0.00000 0.00082 0.00082 1.88587 A40 1.93809 0.00002 0.00000 -0.00106 -0.00105 1.93704 A41 1.90354 -0.00002 0.00000 0.00126 0.00125 1.90479 A42 1.83822 0.00000 0.00000 -0.00006 -0.00006 1.83816 A43 1.86420 0.00037 0.00000 0.00222 0.00140 1.86560 A44 1.86419 0.00037 0.00000 0.00224 0.00143 1.86562 A45 1.87854 -0.00015 0.00000 0.00155 0.00091 1.87945 A46 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A47 1.91692 0.00009 0.00000 -0.00186 -0.00170 1.91522 A48 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A49 1.91692 0.00009 0.00000 -0.00174 -0.00158 1.91534 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -1.14591 0.00008 0.00000 -0.00130 -0.00126 -1.14717 D2 -2.97850 -0.00011 0.00000 -0.00723 -0.00721 -2.98571 D3 0.58830 0.00023 0.00000 -0.00288 -0.00288 0.58542 D4 1.74584 0.00005 0.00000 0.00114 0.00116 1.74700 D5 -0.08675 -0.00014 0.00000 -0.00479 -0.00479 -0.09154 D6 -2.80314 0.00021 0.00000 -0.00045 -0.00046 -2.80360 D7 -0.00008 0.00000 0.00000 0.00022 0.00022 0.00014 D8 2.89245 -0.00002 0.00000 0.00259 0.00257 2.89502 D9 -2.89259 0.00002 0.00000 -0.00233 -0.00231 -2.89491 D10 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D11 -3.04142 -0.00020 0.00000 -0.00533 -0.00531 -3.04673 D12 0.99307 -0.00011 0.00000 -0.00004 -0.00008 0.99300 D13 -1.02114 -0.00009 0.00000 -0.00056 -0.00042 -1.02155 D14 -0.92436 -0.00012 0.00000 -0.00579 -0.00579 -0.93016 D15 3.11012 -0.00003 0.00000 -0.00050 -0.00055 3.10957 D16 1.09592 -0.00001 0.00000 -0.00102 -0.00090 1.09502 D17 1.11981 -0.00012 0.00000 -0.00534 -0.00531 1.11450 D18 -1.12889 -0.00003 0.00000 -0.00004 -0.00007 -1.12896 D19 3.14009 -0.00001 0.00000 -0.00057 -0.00041 3.13968 D20 -0.55720 -0.00022 0.00000 0.00290 0.00291 -0.55429 D21 -2.73519 -0.00020 0.00000 0.00500 0.00500 -2.73020 D22 1.54773 -0.00020 0.00000 0.00532 0.00532 1.55305 D23 1.21504 0.00014 0.00000 0.00171 0.00172 1.21676 D24 -0.96296 0.00016 0.00000 0.00380 0.00381 -0.95915 D25 -2.96322 0.00016 0.00000 0.00412 0.00413 -2.95909 D26 2.99690 0.00011 0.00000 0.00748 0.00749 3.00439 D27 0.81890 0.00014 0.00000 0.00957 0.00957 0.82848 D28 -1.18136 0.00013 0.00000 0.00989 0.00989 -1.17147 D29 1.14606 -0.00008 0.00000 0.00132 0.00128 1.14734 D30 -1.74569 -0.00005 0.00000 -0.00094 -0.00096 -1.74665 D31 2.97849 0.00011 0.00000 0.00758 0.00756 2.98604 D32 0.08674 0.00014 0.00000 0.00532 0.00531 0.09205 D33 -0.58838 -0.00024 0.00000 0.00238 0.00238 -0.58600 D34 2.80306 -0.00021 0.00000 0.00012 0.00013 2.80319 D35 -0.99284 0.00011 0.00000 0.00034 0.00037 -0.99246 D36 3.04162 0.00020 0.00000 0.00569 0.00567 3.04729 D37 1.02134 0.00009 0.00000 0.00093 0.00078 1.02213 D38 -3.10988 0.00003 0.00000 0.00075 0.00081 -3.10908 D39 0.92457 0.00012 0.00000 0.00611 0.00610 0.93067 D40 -1.09571 0.00001 0.00000 0.00134 0.00122 -1.09449 D41 1.12910 0.00003 0.00000 0.00030 0.00033 1.12942 D42 -1.11964 0.00012 0.00000 0.00565 0.00562 -1.11401 D43 -3.13991 0.00001 0.00000 0.00089 0.00074 -3.13918 D44 2.73578 0.00020 0.00000 -0.00440 -0.00440 2.73138 D45 -1.54713 0.00020 0.00000 -0.00469 -0.00469 -1.55181 D46 0.55775 0.00022 0.00000 -0.00223 -0.00224 0.55551 D47 0.96335 -0.00016 0.00000 -0.00379 -0.00380 0.95955 D48 2.96362 -0.00016 0.00000 -0.00408 -0.00409 2.95954 D49 -1.21468 -0.00014 0.00000 -0.00163 -0.00164 -1.21632 D50 -0.81838 -0.00014 0.00000 -0.00980 -0.00981 -0.82818 D51 1.18190 -0.00014 0.00000 -0.01009 -0.01009 1.17181 D52 -2.99641 -0.00012 0.00000 -0.00764 -0.00765 -3.00405 D53 -0.00015 0.00000 0.00000 -0.00017 -0.00017 -0.00031 D54 1.77091 -0.00013 0.00000 0.00146 0.00145 1.77236 D55 -1.94684 -0.00072 0.00000 -0.00167 -0.00171 -1.94856 D56 -1.77117 0.00014 0.00000 -0.00068 -0.00067 -1.77183 D57 -0.00011 0.00000 0.00000 0.00095 0.00095 0.00084 D58 2.56532 -0.00058 0.00000 -0.00218 -0.00222 2.56311 D59 1.94669 0.00071 0.00000 0.00102 0.00106 1.94776 D60 -2.56544 0.00058 0.00000 0.00264 0.00268 -2.56276 D61 0.00000 0.00000 0.00000 -0.00049 -0.00049 -0.00049 D62 1.93556 0.00019 0.00000 0.04161 0.04160 1.97715 D63 -2.69326 0.00058 0.00000 0.04715 0.04720 -2.64607 D64 -0.05136 0.00006 0.00000 0.04234 0.04234 -0.00902 D65 -1.93551 -0.00018 0.00000 -0.04140 -0.04139 -1.97690 D66 0.05136 -0.00006 0.00000 -0.04157 -0.04157 0.00979 D67 2.69337 -0.00058 0.00000 -0.04769 -0.04775 2.64562 D68 -0.00036 0.00000 0.00000 -0.00036 -0.00036 -0.00072 D69 2.17041 -0.00007 0.00000 -0.00262 -0.00262 2.16779 D70 -2.09468 -0.00007 0.00000 -0.00254 -0.00254 -2.09722 D71 -2.17120 0.00007 0.00000 0.00198 0.00198 -2.16922 D72 -0.00043 0.00000 0.00000 -0.00028 -0.00028 -0.00071 D73 2.01766 0.00000 0.00000 -0.00020 -0.00020 2.01746 D74 2.09388 0.00007 0.00000 0.00184 0.00183 2.09571 D75 -2.01853 0.00000 0.00000 -0.00042 -0.00042 -2.01896 D76 -0.00044 0.00000 0.00000 -0.00035 -0.00035 -0.00079 D77 0.08218 -0.00009 0.00000 -0.06729 -0.06728 0.01490 D78 2.16415 -0.00022 0.00000 -0.06472 -0.06482 2.09933 D79 -2.00420 -0.00017 0.00000 -0.06504 -0.06495 -2.06915 D80 -0.08218 0.00009 0.00000 0.06700 0.06699 -0.01519 D81 -2.16415 0.00022 0.00000 0.06444 0.06453 -2.09961 D82 2.00420 0.00016 0.00000 0.06468 0.06458 2.06878 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.179013 0.001800 NO RMS Displacement 0.023935 0.001200 NO Predicted change in Energy=-9.498062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729292 -0.706451 1.517573 2 6 0 1.079917 -1.366613 0.353697 3 6 0 1.078490 1.366457 0.354746 4 6 0 0.728619 0.705038 1.518207 5 1 0 0.245144 -1.247277 2.327319 6 1 0 0.243945 1.244700 2.328407 7 6 0 -0.708469 -0.690941 -0.942325 8 1 0 -0.351719 -1.341996 -1.727830 9 6 0 -0.708411 0.691371 -0.941664 10 1 0 -0.352160 1.342853 -1.727071 11 1 0 0.940959 2.445160 0.298620 12 1 0 0.943113 -2.445350 0.296532 13 6 0 2.114295 0.779916 -0.582428 14 1 0 1.973513 1.173822 -1.597963 15 1 0 3.102832 1.140210 -0.265688 16 6 0 2.114707 -0.778310 -0.583438 17 1 0 1.973415 -1.171007 -1.599375 18 1 0 3.103701 -1.138460 -0.267937 19 8 0 -1.815345 -1.149697 -0.238837 20 8 0 -1.815747 1.149389 -0.238179 21 6 0 -2.517599 -0.000368 0.222777 22 1 0 -3.540089 -0.000426 -0.185172 23 1 0 -2.548408 -0.000753 1.319401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383242 0.000000 3 C 2.402303 2.733071 0.000000 4 C 1.411490 2.402338 1.383303 0.000000 5 H 1.087464 2.146222 3.378922 2.167935 0.000000 6 H 2.167949 3.378947 2.146306 1.087460 2.491977 7 C 2.849297 2.309660 3.018030 3.173042 3.451008 8 H 3.479244 2.526448 3.703827 3.986757 4.099932 9 C 3.173128 3.018505 2.308557 2.848896 3.918401 10 H 3.987092 3.704274 2.526119 3.479471 4.848053 11 H 3.385750 3.814702 1.088882 2.135534 4.270113 12 H 2.135516 1.088879 3.814655 3.385770 2.458991 13 C 2.921905 2.560050 1.514998 2.517612 4.008724 14 H 3.845788 3.325854 2.156675 3.388220 4.925121 15 H 3.496265 3.280241 2.129339 3.001423 4.537638 16 C 2.517694 1.514963 2.560070 2.922066 3.491088 17 H 3.388070 2.156639 3.325388 3.845566 4.290881 18 H 3.002082 2.129363 3.280827 3.497114 3.862453 19 O 3.123558 2.963223 3.880419 3.605412 3.292459 20 O 3.606110 3.881424 2.962311 3.123482 4.071002 21 C 3.566140 3.850440 3.849349 3.565624 3.690071 22 H 4.650314 4.847814 4.846768 4.649844 4.711182 23 H 3.358660 3.995359 3.994272 3.358060 3.220815 6 7 8 9 10 6 H 0.000000 7 C 3.918097 0.000000 8 H 4.847563 1.080814 0.000000 9 C 3.450582 1.382312 2.209041 0.000000 10 H 4.100229 2.208869 2.684849 1.080837 0.000000 11 H 2.459059 3.754422 4.485539 2.708229 2.643986 12 H 4.270108 2.709325 2.644244 3.754954 4.485888 13 C 3.491017 3.203271 3.449011 2.846851 2.776780 14 H 4.291015 3.331701 3.428251 2.802892 2.335380 15 H 3.861798 4.282168 4.498124 3.896661 3.756817 16 C 4.008885 2.847236 2.776802 3.202855 3.448574 17 H 4.924853 2.802620 2.334948 3.330649 3.426967 18 H 4.538575 3.897141 3.756679 4.281867 4.497663 19 O 4.069957 1.389435 2.096731 2.260266 3.250932 20 O 3.292230 2.260244 3.251067 1.389556 2.096739 21 C 3.689173 2.259935 3.208717 2.259997 3.208625 22 H 4.710343 3.011339 3.787520 3.011522 3.787445 23 H 3.219701 2.996188 3.988733 2.996171 3.988705 11 12 13 14 15 11 H 0.000000 12 H 4.890511 0.000000 13 C 2.219459 3.542116 0.000000 14 H 2.505892 4.212986 1.098314 0.000000 15 H 2.587476 4.223353 1.098790 1.746839 0.000000 16 C 3.542099 2.219460 1.558226 2.204545 2.181300 17 H 4.212483 2.505980 2.204571 2.344830 2.897590 18 H 4.223834 2.587417 2.181284 2.897058 2.278671 19 O 4.561696 3.094257 4.391302 4.647732 5.425206 20 O 3.092993 4.562826 3.962354 4.025929 4.918664 21 C 4.236507 4.237913 4.765674 4.986372 5.755759 22 H 5.127840 5.129210 5.721784 5.811596 6.740618 23 H 4.381799 4.383268 5.095802 5.508031 5.979198 16 17 18 19 20 16 C 0.000000 17 H 1.098318 0.000000 18 H 1.098799 1.746807 0.000000 19 O 3.962573 4.025695 4.919145 0.000000 20 O 4.391320 4.647025 5.425506 2.299087 0.000000 21 C 4.765861 4.985964 5.756307 1.423799 1.423734 22 H 5.721925 5.811106 6.741062 2.073269 2.073220 23 H 5.096079 5.507779 5.979996 2.070159 2.070187 21 22 23 21 C 0.000000 22 H 1.100867 0.000000 23 H 1.097057 1.801991 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795643 -0.706353 1.471947 2 6 0 1.092581 -1.366636 0.293299 3 6 0 1.091340 1.366434 0.294163 4 6 0 0.795070 0.705137 1.472483 5 1 0 0.349049 -1.247080 2.303059 6 1 0 0.348025 1.244896 2.303974 7 6 0 -0.753232 -0.690982 -0.919548 8 1 0 -0.432852 -1.342125 -1.720503 9 6 0 -0.753075 0.691330 -0.919015 10 1 0 -0.433124 1.342724 -1.719968 11 1 0 0.951438 2.445139 0.244295 12 1 0 0.953250 -2.445371 0.242555 13 6 0 2.083123 0.779755 -0.689397 14 1 0 1.896013 1.173578 -1.697458 15 1 0 3.085142 1.140022 -0.418281 16 6 0 2.083410 -0.778471 -0.690283 17 1 0 1.895733 -1.171251 -1.698651 18 1 0 3.085794 -1.138648 -0.420360 19 8 0 -1.826762 -1.149616 -0.166078 20 8 0 -1.827019 1.149470 -0.165611 21 6 0 -2.507088 -0.000209 0.327098 22 1 0 -3.547183 -0.000247 -0.033610 23 1 0 -2.487657 -0.000495 1.423983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294133 1.0021408 0.9342899 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8490772398 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000149 -0.002202 -0.000055 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276800 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112757 -0.000062767 -0.000089340 2 6 0.000045718 -0.000025871 0.000078518 3 6 0.000061085 0.000020219 0.000101855 4 6 0.000114862 0.000069973 -0.000108215 5 1 -0.000004232 -0.000016002 -0.000026297 6 1 -0.000005757 0.000016092 -0.000026453 7 6 -0.000071306 0.000197749 -0.000074347 8 1 0.000043876 -0.000071830 0.000100841 9 6 -0.000113279 -0.000197412 -0.000099178 10 1 0.000051470 0.000073680 0.000108830 11 1 -0.000005573 -0.000013626 -0.000036720 12 1 0.000000432 0.000011910 -0.000032740 13 6 -0.000075853 -0.000079546 -0.000036744 14 1 0.000025221 -0.000015346 0.000009615 15 1 -0.000041216 -0.000015412 0.000017128 16 6 -0.000061923 0.000080174 -0.000035089 17 1 0.000024472 0.000015011 0.000009784 18 1 -0.000042685 0.000015537 0.000015805 19 8 0.000042415 0.000162343 0.000187128 20 8 0.000066833 -0.000158880 0.000187613 21 6 -0.000012167 -0.000005601 0.000306339 22 1 0.000007749 -0.000000602 -0.000181082 23 1 -0.000162899 0.000000205 -0.000377250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377250 RMS 0.000099732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372127 RMS 0.000069947 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03216 0.03486 Eigenvalues --- 0.03606 0.04080 0.04363 0.04643 0.05188 Eigenvalues --- 0.05191 0.05475 0.07200 0.07207 0.07503 Eigenvalues --- 0.07550 0.07932 0.08524 0.09190 0.09505 Eigenvalues --- 0.09513 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12685 0.14569 0.18641 0.19003 Eigenvalues --- 0.23519 0.25511 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29951 0.30414 0.31514 0.31907 Eigenvalues --- 0.32076 0.32721 0.33950 0.35268 0.35277 Eigenvalues --- 0.35973 0.36063 0.37483 0.38793 0.39112 Eigenvalues --- 0.41530 0.41727 0.43838 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56199 -0.56182 -0.17441 0.17422 0.15278 D67 R13 D3 D33 D20 1 -0.15269 0.12459 0.11759 -0.11755 -0.11187 RFO step: Lambda0=2.217118623D-07 Lambda=-1.56864933D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03951254 RMS(Int)= 0.00176268 Iteration 2 RMS(Cart)= 0.00212587 RMS(Int)= 0.00049949 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00049949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61395 -0.00014 0.00000 0.00045 0.00037 2.61432 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05501 -0.00001 0.00000 -0.00037 -0.00037 2.05464 R4 4.36462 0.00002 0.00000 -0.01088 -0.01092 4.35371 R5 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05779 R6 2.86286 -0.00005 0.00000 0.00016 0.00028 2.86314 R7 2.61406 -0.00016 0.00000 -0.00047 -0.00054 2.61352 R8 4.36254 0.00003 0.00000 0.00499 0.00494 4.36749 R9 2.05769 -0.00001 0.00000 0.00006 0.00006 2.05775 R10 2.86293 -0.00005 0.00000 -0.00043 -0.00032 2.86261 R11 2.05500 -0.00001 0.00000 -0.00031 -0.00031 2.05469 R12 2.04244 -0.00002 0.00000 0.00072 0.00072 2.04317 R13 2.61219 -0.00010 0.00000 0.00000 -0.00003 2.61217 R14 2.62565 0.00006 0.00000 0.00100 0.00106 2.62671 R15 2.04249 -0.00002 0.00000 0.00038 0.00038 2.04287 R16 2.62588 0.00004 0.00000 -0.00095 -0.00094 2.62494 R17 2.07551 -0.00002 0.00000 0.00012 0.00012 2.07563 R18 2.07641 -0.00004 0.00000 -0.00011 -0.00011 2.07631 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07552 -0.00002 0.00000 0.00004 0.00004 2.07556 R21 2.07643 -0.00004 0.00000 -0.00024 -0.00024 2.07619 R22 2.69059 -0.00012 0.00000 -0.00328 -0.00335 2.68724 R23 2.69047 -0.00011 0.00000 -0.00218 -0.00228 2.68819 R24 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R25 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 A1 2.06889 0.00000 0.00000 -0.00066 -0.00058 2.06832 A2 2.09674 -0.00003 0.00000 0.00061 0.00057 2.09731 A3 2.09068 0.00002 0.00000 0.00060 0.00054 2.09123 A4 1.70747 0.00006 0.00000 -0.00113 -0.00101 1.70646 A5 2.07732 0.00002 0.00000 -0.00034 -0.00045 2.07687 A6 2.10400 -0.00002 0.00000 -0.00026 -0.00030 2.10369 A7 1.73460 0.00000 0.00000 0.00160 0.00163 1.73623 A8 1.63903 -0.00007 0.00000 0.00385 0.00369 1.64272 A9 2.02423 0.00000 0.00000 -0.00115 -0.00101 2.02322 A10 1.70795 0.00006 0.00000 -0.00481 -0.00469 1.70326 A11 2.07725 0.00002 0.00000 0.00017 0.00006 2.07732 A12 2.10377 -0.00002 0.00000 0.00164 0.00160 2.10537 A13 1.73451 0.00000 0.00000 0.00181 0.00184 1.73635 A14 1.63946 -0.00007 0.00000 0.00049 0.00032 1.63978 A15 2.02418 0.00000 0.00000 -0.00068 -0.00053 2.02365 A16 2.06877 0.00001 0.00000 0.00034 0.00043 2.06920 A17 2.09071 0.00002 0.00000 0.00035 0.00029 2.09100 A18 2.09679 -0.00003 0.00000 0.00018 0.00014 2.09693 A19 1.54681 -0.00014 0.00000 0.00170 0.00159 1.54840 A20 1.86737 0.00000 0.00000 0.00210 0.00212 1.86948 A21 1.80919 0.00018 0.00000 -0.00662 -0.00607 1.80312 A22 2.21769 0.00008 0.00000 -0.00058 -0.00034 2.21734 A23 2.01754 -0.00004 0.00000 0.00329 0.00376 2.02130 A24 1.90706 -0.00006 0.00000 -0.00138 -0.00225 1.90481 A25 1.86788 0.00000 0.00000 -0.00191 -0.00188 1.86599 A26 1.54748 -0.00014 0.00000 -0.00367 -0.00377 1.54370 A27 1.80918 0.00017 0.00000 -0.00698 -0.00646 1.80273 A28 2.21733 0.00009 0.00000 0.00228 0.00251 2.21984 A29 1.90691 -0.00005 0.00000 -0.00006 -0.00098 1.90593 A30 2.01736 -0.00004 0.00000 0.00482 0.00527 2.02264 A31 1.92355 0.00002 0.00000 -0.00027 -0.00025 1.92330 A32 1.88581 -0.00003 0.00000 0.00033 0.00035 1.88616 A33 1.96897 0.00002 0.00000 0.00003 -0.00002 1.96895 A34 1.83823 0.00001 0.00000 -0.00035 -0.00036 1.83787 A35 1.93701 -0.00001 0.00000 0.00007 0.00011 1.93712 A36 1.90482 0.00000 0.00000 0.00018 0.00016 1.90499 A37 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96893 A38 1.92354 0.00002 0.00000 -0.00015 -0.00013 1.92341 A39 1.88587 -0.00002 0.00000 -0.00027 -0.00026 1.88562 A40 1.93704 -0.00001 0.00000 -0.00018 -0.00014 1.93690 A41 1.90479 0.00000 0.00000 0.00044 0.00043 1.90522 A42 1.83816 0.00001 0.00000 0.00018 0.00017 1.83833 A43 1.86560 0.00010 0.00000 0.00180 -0.00158 1.86402 A44 1.86562 0.00011 0.00000 0.00160 -0.00191 1.86371 A45 1.87945 -0.00010 0.00000 0.00053 -0.00218 1.87727 A46 1.91551 -0.00001 0.00000 0.00210 0.00273 1.91824 A47 1.91522 0.00006 0.00000 -0.00146 -0.00075 1.91447 A48 1.91552 -0.00001 0.00000 0.00205 0.00269 1.91821 A49 1.91534 0.00006 0.00000 -0.00252 -0.00181 1.91353 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 D1 -1.14717 0.00004 0.00000 -0.00237 -0.00223 -1.14940 D2 -2.98571 0.00000 0.00000 -0.00347 -0.00341 -2.98911 D3 0.58542 0.00000 0.00000 0.00143 0.00144 0.58686 D4 1.74700 0.00003 0.00000 0.00022 0.00030 1.74730 D5 -0.09154 -0.00001 0.00000 -0.00088 -0.00087 -0.09241 D6 -2.80360 -0.00002 0.00000 0.00402 0.00397 -2.79962 D7 0.00014 0.00000 0.00000 -0.00134 -0.00134 -0.00120 D8 2.89502 -0.00002 0.00000 0.00262 0.00257 2.89758 D9 -2.89491 0.00002 0.00000 -0.00392 -0.00388 -2.89878 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -3.04673 0.00001 0.00000 -0.00002 0.00004 -3.04669 D12 0.99300 -0.00003 0.00000 -0.00048 -0.00064 0.99236 D13 -1.02155 -0.00005 0.00000 0.00320 0.00377 -1.01778 D14 -0.93016 0.00004 0.00000 -0.00028 -0.00028 -0.93044 D15 3.10957 0.00000 0.00000 -0.00074 -0.00096 3.10861 D16 1.09502 -0.00001 0.00000 0.00295 0.00345 1.09847 D17 1.11450 0.00003 0.00000 -0.00035 -0.00023 1.11427 D18 -1.12896 -0.00001 0.00000 -0.00081 -0.00091 -1.12987 D19 3.13968 -0.00002 0.00000 0.00288 0.00350 -3.14001 D20 -0.55429 0.00000 0.00000 -0.00397 -0.00394 -0.55822 D21 -2.73020 -0.00001 0.00000 -0.00361 -0.00361 -2.73381 D22 1.55305 -0.00001 0.00000 -0.00359 -0.00360 1.54945 D23 1.21676 0.00003 0.00000 -0.00298 -0.00291 1.21385 D24 -0.95915 0.00002 0.00000 -0.00262 -0.00259 -0.96173 D25 -2.95909 0.00001 0.00000 -0.00260 -0.00258 -2.96166 D26 3.00439 -0.00001 0.00000 0.00060 0.00064 3.00502 D27 0.82848 -0.00002 0.00000 0.00096 0.00096 0.82944 D28 -1.17147 -0.00002 0.00000 0.00098 0.00097 -1.17049 D29 1.14734 -0.00004 0.00000 0.00144 0.00129 1.14863 D30 -1.74665 -0.00003 0.00000 -0.00256 -0.00266 -1.74931 D31 2.98604 0.00000 0.00000 0.00067 0.00061 2.98665 D32 0.09205 0.00001 0.00000 -0.00333 -0.00334 0.08871 D33 -0.58600 0.00000 0.00000 0.00346 0.00345 -0.58255 D34 2.80319 0.00002 0.00000 -0.00054 -0.00050 2.80269 D35 -0.99246 0.00003 0.00000 -0.00347 -0.00331 -0.99577 D36 3.04729 -0.00001 0.00000 -0.00412 -0.00419 3.04310 D37 1.02213 0.00005 0.00000 -0.00750 -0.00809 1.01403 D38 -3.10908 0.00000 0.00000 -0.00278 -0.00255 -3.11163 D39 0.93067 -0.00004 0.00000 -0.00344 -0.00343 0.92724 D40 -1.09449 0.00002 0.00000 -0.00682 -0.00734 -1.10183 D41 1.12942 0.00001 0.00000 -0.00249 -0.00238 1.12705 D42 -1.11401 -0.00003 0.00000 -0.00315 -0.00326 -1.11727 D43 -3.13918 0.00003 0.00000 -0.00653 -0.00716 3.13685 D44 2.73138 0.00001 0.00000 -0.00584 -0.00584 2.72554 D45 -1.55181 0.00001 0.00000 -0.00622 -0.00621 -1.55802 D46 0.55551 0.00000 0.00000 -0.00575 -0.00578 0.54973 D47 0.95955 -0.00002 0.00000 -0.00079 -0.00082 0.95872 D48 2.95954 -0.00002 0.00000 -0.00117 -0.00119 2.95834 D49 -1.21632 -0.00003 0.00000 -0.00070 -0.00076 -1.21709 D50 -0.82818 0.00002 0.00000 -0.00296 -0.00296 -0.83115 D51 1.17181 0.00002 0.00000 -0.00333 -0.00333 1.16847 D52 -3.00405 0.00001 0.00000 -0.00287 -0.00290 -3.00696 D53 -0.00031 0.00000 0.00000 0.00231 0.00231 0.00199 D54 1.77236 -0.00015 0.00000 -0.00312 -0.00314 1.76921 D55 -1.94856 -0.00018 0.00000 0.01138 0.01116 -1.93740 D56 -1.77183 0.00014 0.00000 -0.00144 -0.00142 -1.77325 D57 0.00084 0.00000 0.00000 -0.00687 -0.00687 -0.00603 D58 2.56311 -0.00003 0.00000 0.00763 0.00743 2.57054 D59 1.94776 0.00018 0.00000 -0.00495 -0.00472 1.94303 D60 -2.56276 0.00003 0.00000 -0.01038 -0.01017 -2.57293 D61 -0.00049 0.00000 0.00000 0.00412 0.00413 0.00364 D62 1.97715 0.00013 0.00000 0.08153 0.08138 2.05853 D63 -2.64607 0.00005 0.00000 0.08110 0.08120 -2.56487 D64 -0.00902 0.00006 0.00000 0.08295 0.08286 0.07384 D65 -1.97690 -0.00013 0.00000 -0.08384 -0.08367 -2.06056 D66 0.00979 -0.00007 0.00000 -0.08947 -0.08935 -0.07956 D67 2.64562 -0.00005 0.00000 -0.07751 -0.07758 2.56804 D68 -0.00072 0.00000 0.00000 0.00568 0.00568 0.00496 D69 2.16779 0.00003 0.00000 0.00535 0.00536 2.17315 D70 -2.09722 0.00002 0.00000 0.00572 0.00574 -2.09148 D71 -2.16922 -0.00003 0.00000 0.00596 0.00594 -2.16328 D72 -0.00071 0.00000 0.00000 0.00562 0.00562 0.00491 D73 2.01746 0.00000 0.00000 0.00599 0.00600 2.02346 D74 2.09571 -0.00002 0.00000 0.00625 0.00622 2.10194 D75 -2.01896 0.00000 0.00000 0.00591 0.00590 -2.01306 D76 -0.00079 0.00000 0.00000 0.00628 0.00628 0.00549 D77 0.01490 -0.00010 0.00000 -0.13671 -0.13662 -0.12172 D78 2.09933 -0.00019 0.00000 -0.13274 -0.13312 1.96622 D79 -2.06915 -0.00016 0.00000 -0.13316 -0.13274 -2.20188 D80 -0.01519 0.00011 0.00000 0.13916 0.13907 0.12387 D81 -2.09961 0.00019 0.00000 0.13515 0.13553 -1.96408 D82 2.06878 0.00016 0.00000 0.13628 0.13586 2.20464 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301159 0.001800 NO RMS Displacement 0.039398 0.001200 NO Predicted change in Energy=-9.037126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757314 -0.705442 1.524297 2 6 0 1.091899 -1.365357 0.355338 3 6 0 1.096341 1.367292 0.358371 4 6 0 0.759019 0.705856 1.525183 5 1 0 0.285076 -1.246031 2.340938 6 1 0 0.288017 1.246365 2.342632 7 6 0 -0.711005 -0.690586 -0.910403 8 1 0 -0.367124 -1.340848 -1.702800 9 6 0 -0.713898 0.691709 -0.909756 10 1 0 -0.368679 1.346207 -1.697857 11 1 0 0.960409 2.446350 0.304604 12 1 0 0.955567 -2.444346 0.300730 13 6 0 2.116622 0.779497 -0.594638 14 1 0 1.959114 1.172205 -1.608249 15 1 0 3.110261 1.140261 -0.295060 16 6 0 2.116890 -0.778414 -0.593580 17 1 0 1.964491 -1.172310 -1.607469 18 1 0 3.108853 -1.138649 -0.288100 19 8 0 -1.802708 -1.148910 -0.182242 20 8 0 -1.803691 1.145940 -0.177975 21 6 0 -2.554256 -0.002817 0.196983 22 1 0 -3.526740 -0.002325 -0.323470 23 1 0 -2.707774 -0.004378 1.281894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383438 0.000000 3 C 2.402197 2.732655 0.000000 4 C 1.411300 2.401931 1.383016 0.000000 5 H 1.087266 2.146582 3.379080 2.167935 0.000000 6 H 2.167825 3.378855 2.145997 1.087298 2.492398 7 C 2.843228 2.303883 3.018468 3.169085 3.445565 8 H 3.475953 2.522950 3.704615 3.984603 4.097093 9 C 3.168771 3.015441 2.311174 2.845806 3.914052 10 H 3.982387 3.701551 2.524837 3.474153 4.843445 11 H 3.385660 3.814312 1.088915 2.135343 4.270411 12 H 2.135464 1.088938 3.814672 3.385512 2.459262 13 C 2.922781 2.559866 1.514827 2.518362 4.009356 14 H 3.844831 3.323696 2.156393 3.387640 4.924058 15 H 3.500434 3.282518 2.129410 3.005050 4.541426 16 C 2.517772 1.515109 2.559646 2.921648 3.490789 17 H 3.388687 2.156686 3.326828 3.846320 4.291363 18 H 3.000365 2.129205 3.278394 3.494555 3.859675 19 O 3.108480 2.952048 3.876599 3.594149 3.276387 20 O 3.589441 3.869816 2.957507 3.108360 4.053319 21 C 3.636198 3.895643 3.902577 3.639248 3.768810 22 H 4.718234 4.863174 4.869665 4.720887 4.814127 23 H 3.543598 4.141049 4.147971 3.547151 3.408875 6 7 8 9 10 6 H 0.000000 7 C 3.915618 0.000000 8 H 4.846483 1.081197 0.000000 9 C 3.448117 1.382298 2.209175 0.000000 10 H 4.094725 2.210384 2.687059 1.081040 0.000000 11 H 2.458787 3.756360 4.487191 2.712332 2.643226 12 H 4.270402 2.705546 2.642224 3.753296 4.485116 13 C 3.491320 3.202550 3.448605 2.849359 2.777584 14 H 4.290400 3.329642 3.425748 2.804240 2.336007 15 H 3.864419 4.281673 4.497759 3.899134 3.756764 16 C 4.008223 2.846943 2.777953 3.205401 3.451304 17 H 4.925835 2.806464 2.339641 3.336935 3.434353 18 H 4.534993 3.896067 3.758280 4.283700 4.500572 19 O 4.059983 1.389997 2.099961 2.258907 3.252558 20 O 3.277009 2.259035 3.251604 1.389057 2.099859 21 C 3.773961 2.257632 3.191089 2.257023 3.191713 22 H 4.818682 2.957458 3.698293 2.955925 3.698760 23 H 3.415302 3.043704 4.021591 3.043585 4.021736 11 12 13 14 15 11 H 0.000000 12 H 4.890700 0.000000 13 C 2.218978 3.541596 0.000000 14 H 2.505966 4.210790 1.098379 0.000000 15 H 2.585987 4.224580 1.098734 1.746604 0.000000 16 C 3.541651 2.218962 1.557912 2.204396 2.181104 17 H 4.214131 2.505440 2.204205 2.344521 2.895374 18 H 4.221294 2.586157 2.181232 2.899093 2.278921 19 O 4.560453 3.085367 4.387479 4.644607 5.421281 20 O 3.092605 4.553330 3.959387 4.025553 4.915350 21 C 4.285193 4.276761 4.801643 5.001005 5.799611 22 H 5.150243 5.142389 5.703710 5.755412 6.734693 23 H 4.518488 4.509567 5.235516 5.614011 6.135675 16 17 18 19 20 16 C 0.000000 17 H 1.098340 0.000000 18 H 1.098670 1.746835 0.000000 19 O 3.958499 4.027854 4.912712 0.000000 20 O 4.387121 4.649401 5.418908 2.294854 0.000000 21 C 4.800641 5.004282 5.796225 1.422029 1.422527 22 H 5.703143 5.759439 6.732279 2.075305 2.075712 23 H 5.233920 5.616275 6.130628 2.067074 2.066837 21 22 23 21 C 0.000000 22 H 1.102994 0.000000 23 H 1.095720 1.802194 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808988 -0.701948 1.472296 2 6 0 1.095758 -1.365717 0.292858 3 6 0 1.103694 1.366921 0.287609 4 6 0 0.812471 0.709344 1.468929 5 1 0 0.369106 -1.239516 2.308761 6 1 0 0.375192 1.252868 2.302946 7 6 0 -0.755470 -0.692198 -0.901798 8 1 0 -0.444344 -1.345230 -1.705376 9 6 0 -0.756627 0.690096 -0.905135 10 1 0 -0.442382 1.341827 -1.708342 11 1 0 0.967055 2.446000 0.236121 12 1 0 0.956019 -2.444675 0.246943 13 6 0 2.084334 0.774972 -0.703675 14 1 0 1.886916 1.164938 -1.711339 15 1 0 3.089600 1.135262 -0.445125 16 6 0 2.082720 -0.782929 -0.698009 17 1 0 1.889424 -1.179569 -1.703823 18 1 0 3.085656 -1.143613 -0.431358 19 8 0 -1.817755 -1.146921 -0.129225 20 8 0 -1.815732 1.147930 -0.131725 21 6 0 -2.552126 0.001287 0.276339 22 1 0 -3.544638 0.001579 -0.204823 23 1 0 -2.662152 0.003095 1.366520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399578 0.9974936 0.9284007 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5632916873 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001373 -0.000526 0.000528 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490423583 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096610 -0.000208958 -0.000207167 2 6 0.000088263 -0.000023476 0.000220698 3 6 -0.000047794 0.000077235 0.000065525 4 6 0.000119252 0.000165168 -0.000067444 5 1 -0.000143517 0.000005732 -0.000064286 6 1 -0.000125879 -0.000003044 -0.000060167 7 6 -0.000069213 -0.000046852 -0.000682237 8 1 0.000223156 0.000008534 0.000111395 9 6 0.000312923 0.000038067 -0.000503797 10 1 0.000168013 -0.000024892 0.000054371 11 1 -0.000008800 -0.000006271 0.000004600 12 1 -0.000063733 0.000019110 -0.000030135 13 6 -0.000149717 -0.000080738 -0.000062847 14 1 -0.000009822 -0.000021972 0.000007543 15 1 -0.000012201 0.000024407 0.000031005 16 6 -0.000265375 0.000064647 -0.000072092 17 1 -0.000006184 0.000021279 0.000003603 18 1 0.000000632 -0.000023012 0.000036127 19 8 -0.000042340 -0.000500068 0.000793242 20 8 -0.000318835 0.000443042 0.000784645 21 6 -0.000055745 0.000069787 0.000170042 22 1 0.000221497 0.000012751 -0.000314597 23 1 0.000088807 -0.000010474 -0.000218028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793242 RMS 0.000219804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519879 RMS 0.000108155 Search for a saddle point. Step number 5 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00011 0.00025 0.00191 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02831 0.03218 0.03485 Eigenvalues --- 0.03606 0.04080 0.04363 0.04643 0.05188 Eigenvalues --- 0.05191 0.05474 0.07201 0.07207 0.07503 Eigenvalues --- 0.07549 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09508 0.10038 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12668 0.14568 0.18629 0.18993 Eigenvalues --- 0.23391 0.25509 0.25891 0.25957 0.28656 Eigenvalues --- 0.29608 0.29902 0.30413 0.31513 0.31906 Eigenvalues --- 0.32033 0.32720 0.33947 0.35267 0.35276 Eigenvalues --- 0.35973 0.36063 0.37399 0.38793 0.39099 Eigenvalues --- 0.41527 0.41666 0.43836 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56183 0.56177 0.17472 -0.17471 -0.15251 D67 R13 D33 D3 D46 1 0.15216 -0.12435 0.11765 -0.11759 -0.11193 RFO step: Lambda0=6.105031352D-09 Lambda=-4.75997965D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06036077 RMS(Int)= 0.02720897 Iteration 2 RMS(Cart)= 0.03657766 RMS(Int)= 0.00374695 Iteration 3 RMS(Cart)= 0.00188251 RMS(Int)= 0.00334023 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00334023 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00334023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61432 -0.00021 0.00000 -0.00438 -0.00475 2.60957 R2 2.66697 0.00019 0.00000 -0.00036 -0.00115 2.66582 R3 2.05464 0.00001 0.00000 -0.00054 -0.00054 2.05410 R4 4.35371 -0.00028 0.00000 0.03393 0.03352 4.38722 R5 2.05779 -0.00001 0.00000 -0.00008 -0.00008 2.05771 R6 2.86314 -0.00012 0.00000 -0.00289 -0.00217 2.86098 R7 2.61352 -0.00011 0.00000 0.00215 0.00175 2.61528 R8 4.36749 -0.00028 0.00000 -0.07240 -0.07267 4.29482 R9 2.05775 -0.00001 0.00000 0.00033 0.00033 2.05808 R10 2.86261 -0.00008 0.00000 0.00139 0.00216 2.86477 R11 2.05469 0.00001 0.00000 -0.00103 -0.00103 2.05366 R12 2.04317 -0.00002 0.00000 0.00001 0.00001 2.04317 R13 2.61217 0.00021 0.00000 0.00165 0.00124 2.61341 R14 2.62671 0.00036 0.00000 -0.00042 -0.00068 2.62603 R15 2.04287 0.00000 0.00000 0.00237 0.00237 2.04524 R16 2.62494 0.00052 0.00000 0.01386 0.01461 2.63955 R17 2.07563 -0.00001 0.00000 -0.00003 -0.00003 2.07560 R18 2.07631 0.00001 0.00000 -0.00040 -0.00040 2.07591 R19 2.94403 0.00002 0.00000 -0.00046 0.00148 2.94551 R20 2.07556 -0.00001 0.00000 0.00036 0.00036 2.07592 R21 2.07619 0.00002 0.00000 0.00063 0.00063 2.07682 R22 2.68724 0.00012 0.00000 -0.00050 -0.00151 2.68574 R23 2.68819 0.00002 0.00000 -0.00865 -0.00885 2.67934 R24 2.08436 -0.00005 0.00000 0.00876 0.00876 2.09312 R25 2.07061 -0.00023 0.00000 -0.00674 -0.00674 2.06387 A1 2.06832 0.00003 0.00000 0.00324 0.00380 2.07211 A2 2.09731 -0.00004 0.00000 -0.00136 -0.00162 2.09569 A3 2.09123 0.00000 0.00000 -0.00139 -0.00175 2.08947 A4 1.70646 -0.00003 0.00000 -0.02261 -0.02188 1.68459 A5 2.07687 0.00001 0.00000 0.00121 0.00043 2.07730 A6 2.10369 0.00000 0.00000 0.00864 0.00813 2.11182 A7 1.73623 -0.00002 0.00000 -0.00006 0.00022 1.73646 A8 1.64272 -0.00005 0.00000 -0.00430 -0.00535 1.63737 A9 2.02322 0.00003 0.00000 0.00182 0.00271 2.02593 A10 1.70326 -0.00004 0.00000 0.00143 0.00215 1.70542 A11 2.07732 0.00001 0.00000 -0.00263 -0.00324 2.07408 A12 2.10537 -0.00002 0.00000 -0.00266 -0.00309 2.10227 A13 1.73635 0.00001 0.00000 0.00135 0.00157 1.73792 A14 1.63978 -0.00005 0.00000 0.01566 0.01464 1.65441 A15 2.02365 0.00004 0.00000 -0.00228 -0.00139 2.02226 A16 2.06920 0.00000 0.00000 -0.00342 -0.00292 2.06628 A17 2.09100 0.00002 0.00000 0.00039 0.00004 2.09104 A18 2.09693 -0.00003 0.00000 0.00116 0.00090 2.09784 A19 1.54840 -0.00003 0.00000 -0.01996 -0.02014 1.52826 A20 1.86948 0.00000 0.00000 -0.01279 -0.01247 1.85702 A21 1.80312 -0.00022 0.00000 -0.03149 -0.02788 1.77524 A22 2.21734 0.00000 0.00000 0.01354 0.01425 2.23160 A23 2.02130 0.00005 0.00000 0.02248 0.02500 2.04630 A24 1.90481 0.00007 0.00000 -0.00002 -0.00677 1.89804 A25 1.86599 0.00002 0.00000 0.01468 0.01473 1.88072 A26 1.54370 -0.00001 0.00000 0.01598 0.01556 1.55926 A27 1.80273 -0.00016 0.00000 -0.02534 -0.02126 1.78147 A28 2.21984 -0.00002 0.00000 -0.00617 -0.00513 2.21471 A29 1.90593 0.00004 0.00000 -0.00974 -0.01536 1.89057 A30 2.02264 0.00006 0.00000 0.01179 0.01485 2.03749 A31 1.92330 0.00000 0.00000 -0.00110 -0.00100 1.92230 A32 1.88616 -0.00003 0.00000 -0.00082 -0.00074 1.88542 A33 1.96895 0.00002 0.00000 -0.00030 -0.00060 1.96835 A34 1.83787 0.00001 0.00000 0.00159 0.00155 1.83941 A35 1.93712 0.00000 0.00000 -0.00098 -0.00075 1.93637 A36 1.90499 0.00000 0.00000 0.00179 0.00173 1.90672 A37 1.96893 0.00005 0.00000 0.00006 -0.00031 1.96862 A38 1.92341 0.00000 0.00000 -0.00095 -0.00085 1.92256 A39 1.88562 -0.00005 0.00000 0.00214 0.00226 1.88788 A40 1.93690 -0.00001 0.00000 0.00062 0.00086 1.93776 A41 1.90522 -0.00001 0.00000 -0.00033 -0.00036 1.90486 A42 1.83833 0.00002 0.00000 -0.00159 -0.00165 1.83669 A43 1.86402 -0.00026 0.00000 -0.01875 -0.04213 1.82189 A44 1.86371 -0.00028 0.00000 -0.01613 -0.03747 1.82624 A45 1.87727 0.00041 0.00000 -0.00688 -0.02537 1.85190 A46 1.91824 -0.00017 0.00000 0.00502 0.00900 1.92724 A47 1.91447 -0.00014 0.00000 -0.00953 -0.00439 1.91008 A48 1.91821 -0.00018 0.00000 0.00516 0.00908 1.92728 A49 1.91353 -0.00014 0.00000 -0.00163 0.00350 1.91702 A50 1.92162 0.00022 0.00000 0.00747 0.00720 1.92882 D1 -1.14940 -0.00002 0.00000 -0.00407 -0.00303 -1.15243 D2 -2.98911 0.00002 0.00000 0.00950 0.00989 -2.97922 D3 0.58686 -0.00010 0.00000 -0.02116 -0.02118 0.56568 D4 1.74730 -0.00006 0.00000 -0.00201 -0.00131 1.74599 D5 -0.09241 -0.00002 0.00000 0.01155 0.01161 -0.08080 D6 -2.79962 -0.00014 0.00000 -0.01910 -0.01947 -2.81909 D7 -0.00120 0.00001 0.00000 0.01162 0.01162 0.01042 D8 2.89758 -0.00004 0.00000 0.00319 0.00288 2.90047 D9 -2.89878 0.00006 0.00000 0.00958 0.00989 -2.88889 D10 0.00000 0.00000 0.00000 0.00114 0.00116 0.00116 D11 -3.04669 -0.00001 0.00000 0.01899 0.01915 -3.02753 D12 0.99236 0.00000 0.00000 0.01481 0.01374 1.00609 D13 -1.01778 0.00001 0.00000 0.03425 0.03805 -0.97973 D14 -0.93044 -0.00002 0.00000 0.01395 0.01373 -0.91671 D15 3.10861 -0.00001 0.00000 0.00977 0.00831 3.11692 D16 1.09847 0.00001 0.00000 0.02921 0.03263 1.13110 D17 1.11427 0.00000 0.00000 0.01484 0.01536 1.12963 D18 -1.12987 0.00001 0.00000 0.01066 0.00994 -1.11993 D19 -3.14001 0.00003 0.00000 0.03010 0.03426 -3.10575 D20 -0.55822 0.00009 0.00000 0.03123 0.03146 -0.52676 D21 -2.73381 0.00007 0.00000 0.03110 0.03121 -2.70260 D22 1.54945 0.00007 0.00000 0.03231 0.03236 1.58181 D23 1.21385 0.00002 0.00000 0.00363 0.00387 1.21772 D24 -0.96173 0.00000 0.00000 0.00351 0.00362 -0.95812 D25 -2.96166 0.00000 0.00000 0.00472 0.00477 -2.95690 D26 3.00502 -0.00002 0.00000 0.00169 0.00185 3.00688 D27 0.82944 -0.00004 0.00000 0.00156 0.00160 0.83104 D28 -1.17049 -0.00004 0.00000 0.00277 0.00275 -1.16774 D29 1.14863 0.00000 0.00000 0.00766 0.00676 1.15539 D30 -1.74931 0.00004 0.00000 0.01624 0.01565 -1.73365 D31 2.98665 -0.00001 0.00000 0.00936 0.00898 2.99563 D32 0.08871 0.00004 0.00000 0.01794 0.01787 0.10659 D33 -0.58255 0.00008 0.00000 -0.01116 -0.01119 -0.59374 D34 2.80269 0.00013 0.00000 -0.00259 -0.00229 2.80040 D35 -0.99577 0.00001 0.00000 0.00564 0.00675 -0.98902 D36 3.04310 0.00003 0.00000 0.00330 0.00294 3.04605 D37 1.01403 -0.00002 0.00000 -0.01067 -0.01416 0.99988 D38 -3.11163 0.00000 0.00000 0.00765 0.00913 -3.10249 D39 0.92724 0.00003 0.00000 0.00531 0.00533 0.93257 D40 -1.10183 -0.00002 0.00000 -0.00866 -0.01177 -1.11360 D41 1.12705 -0.00003 0.00000 0.00628 0.00695 1.13400 D42 -1.11727 0.00000 0.00000 0.00393 0.00315 -1.11412 D43 3.13685 -0.00005 0.00000 -0.01004 -0.01395 3.12289 D44 2.72554 -0.00007 0.00000 0.01950 0.01947 2.74501 D45 -1.55802 -0.00007 0.00000 0.02036 0.02038 -1.53765 D46 0.54973 -0.00008 0.00000 0.02186 0.02167 0.57140 D47 0.95872 0.00002 0.00000 0.00866 0.00851 0.96723 D48 2.95834 0.00001 0.00000 0.00951 0.00941 2.96776 D49 -1.21709 0.00000 0.00000 0.01101 0.01070 -1.20638 D50 -0.83115 0.00002 0.00000 -0.00050 -0.00054 -0.83169 D51 1.16847 0.00002 0.00000 0.00036 0.00036 1.16884 D52 -3.00696 0.00001 0.00000 0.00185 0.00165 -3.00530 D53 0.00199 0.00001 0.00000 -0.01190 -0.01190 -0.00991 D54 1.76921 0.00000 0.00000 0.01887 0.01887 1.78808 D55 -1.93740 0.00017 0.00000 0.01464 0.01259 -1.92481 D56 -1.77325 0.00004 0.00000 0.01913 0.01904 -1.75422 D57 -0.00603 0.00004 0.00000 0.04989 0.04981 0.04378 D58 2.57054 0.00021 0.00000 0.04566 0.04353 2.61407 D59 1.94303 -0.00021 0.00000 -0.05461 -0.05284 1.89020 D60 -2.57293 -0.00021 0.00000 -0.02384 -0.02206 -2.59500 D61 0.00364 -0.00004 0.00000 -0.02807 -0.02834 -0.02470 D62 2.05853 0.00003 0.00000 0.21104 0.20790 2.26643 D63 -2.56487 -0.00010 0.00000 0.17852 0.17686 -2.38802 D64 0.07384 0.00010 0.00000 0.24078 0.23753 0.31137 D65 -2.06056 0.00001 0.00000 -0.19705 -0.19449 -2.25505 D66 -0.07956 -0.00004 0.00000 -0.19660 -0.19388 -0.27345 D67 2.56804 0.00008 0.00000 -0.20579 -0.20538 2.36266 D68 0.00496 -0.00001 0.00000 -0.02988 -0.02985 -0.02489 D69 2.17315 0.00002 0.00000 -0.03061 -0.03053 2.14262 D70 -2.09148 0.00003 0.00000 -0.03238 -0.03225 -2.12373 D71 -2.16328 -0.00002 0.00000 -0.02744 -0.02750 -2.19078 D72 0.00491 0.00000 0.00000 -0.02817 -0.02818 -0.02327 D73 2.02346 0.00001 0.00000 -0.02995 -0.02990 1.99356 D74 2.10194 -0.00004 0.00000 -0.02987 -0.02997 2.07196 D75 -2.01306 -0.00001 0.00000 -0.03061 -0.03066 -2.04371 D76 0.00549 0.00000 0.00000 -0.03238 -0.03238 -0.02688 D77 -0.12172 -0.00016 0.00000 -0.35916 -0.35738 -0.47910 D78 1.96622 -0.00023 0.00000 -0.35418 -0.35655 1.60967 D79 -2.20188 -0.00015 0.00000 -0.34781 -0.34466 -2.54654 D80 0.12387 0.00013 0.00000 0.34255 0.34089 0.46477 D81 -1.96408 0.00020 0.00000 0.33765 0.34011 -1.62397 D82 2.20464 0.00012 0.00000 0.32615 0.32297 2.52761 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.639596 0.001800 NO RMS Displacement 0.093712 0.001200 NO Predicted change in Energy=-4.744725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823476 -0.710587 1.537955 2 6 0 1.136855 -1.371741 0.366791 3 6 0 1.105733 1.360447 0.357707 4 6 0 0.812892 0.700064 1.538147 5 1 0 0.375116 -1.252932 2.366426 6 1 0 0.357899 1.236770 2.366374 7 6 0 -0.732914 -0.690480 -0.828934 8 1 0 -0.413280 -1.356115 -1.618719 9 6 0 -0.716009 0.692369 -0.825589 10 1 0 -0.411021 1.340388 -1.637018 11 1 0 0.966342 2.439568 0.311002 12 1 0 0.999064 -2.450695 0.316163 13 6 0 2.110332 0.780472 -0.618294 14 1 0 1.931119 1.178001 -1.626387 15 1 0 3.107859 1.143023 -0.335006 16 6 0 2.113294 -0.778201 -0.626366 17 1 0 1.912199 -1.167508 -1.633725 18 1 0 3.120489 -1.137950 -0.373479 19 8 0 -1.766550 -1.126540 -0.008848 20 8 0 -1.766821 1.142387 -0.022909 21 6 0 -2.606331 0.010882 0.135847 22 1 0 -3.399513 0.006544 -0.637255 23 1 0 -3.046233 0.013102 1.135487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380925 0.000000 3 C 2.400383 2.732380 0.000000 4 C 1.410691 2.401958 1.383944 0.000000 5 H 1.086982 2.143106 3.376167 2.166076 0.000000 6 H 2.166851 3.377785 2.146927 1.086753 2.489761 7 C 2.832828 2.321619 2.999173 3.150588 3.428470 8 H 3.451211 2.519011 3.686919 3.961966 4.063693 9 C 3.150339 3.019176 2.272720 2.815110 3.894060 10 H 3.976296 3.710366 2.505967 3.462608 4.834344 11 H 3.383682 3.815529 1.089088 2.134317 4.267185 12 H 2.133443 1.088894 3.812861 3.384551 2.455102 13 C 2.920387 2.559310 1.515971 2.517947 4.006776 14 H 3.847947 3.332387 2.156659 3.390153 4.926778 15 H 3.487443 3.271302 2.129703 2.995295 4.528380 16 C 2.520414 1.513963 2.560741 2.925992 3.493342 17 H 3.384324 2.155211 3.317642 3.841494 4.286156 18 H 3.018689 2.130132 3.291788 3.515340 3.880383 19 O 3.045299 2.937855 3.816998 3.518976 3.200724 20 O 3.546752 3.860575 2.905853 3.047534 4.004294 21 C 3.774917 3.997052 3.956004 3.759322 3.932141 22 H 4.804108 4.846279 4.808352 4.791420 4.985600 23 H 3.957317 4.472909 4.433859 3.940419 3.850154 6 7 8 9 10 6 H 0.000000 7 C 3.887693 0.000000 8 H 4.816507 1.081201 0.000000 9 C 3.411492 1.382956 2.217428 0.000000 10 H 4.077882 2.209308 2.696567 1.082295 0.000000 11 H 2.457942 3.739535 4.475979 2.678590 2.626805 12 H 4.267535 2.722012 2.633740 3.758180 4.491722 13 C 3.491056 3.208133 3.454631 2.835302 2.776424 14 H 4.291925 3.350258 3.452248 2.807918 2.347787 15 H 3.855973 4.284535 4.504668 3.881459 3.757221 16 C 4.012233 2.854756 2.775307 3.194874 3.447029 17 H 4.919065 2.805685 2.333163 3.319594 3.418612 18 H 4.558288 3.905943 3.753098 4.274715 4.495582 19 O 3.967392 1.389637 2.115591 2.253692 3.251788 20 O 3.198752 2.253451 3.259018 1.396788 2.117249 21 C 3.907009 2.220901 3.123564 2.227577 3.119298 22 H 4.965219 2.762849 3.426032 2.776153 3.421951 23 H 3.821069 3.115353 4.048808 3.120444 4.048804 11 12 13 14 15 11 H 0.000000 12 H 4.890375 0.000000 13 C 2.219213 3.542395 0.000000 14 H 2.505159 4.220150 1.098362 0.000000 15 H 2.585431 4.217327 1.098524 1.747457 0.000000 16 C 3.542343 2.219709 1.558696 2.204531 2.182923 17 H 4.205664 2.506482 2.205670 2.345597 2.907719 18 H 4.231726 2.588310 2.181901 2.889293 2.281333 19 O 4.504234 3.083445 4.363293 4.647590 5.386758 20 O 3.043740 4.547013 3.939261 4.030778 4.884661 21 C 4.323562 4.369295 4.838172 5.005606 5.844264 22 H 5.087189 5.127817 5.563967 5.546741 6.612779 23 H 4.761121 4.806871 5.500434 5.810248 6.427436 16 17 18 19 20 16 C 0.000000 17 H 1.098532 0.000000 18 H 1.099006 1.746156 0.000000 19 O 3.944091 4.021827 4.900636 0.000000 20 O 4.371282 4.633091 5.404501 2.268971 0.000000 21 C 4.845460 4.993706 5.863079 1.421231 1.417846 22 H 5.568392 5.530428 6.624944 2.084549 2.081645 23 H 5.509175 5.800726 6.452160 2.060552 2.062538 21 22 23 21 C 0.000000 22 H 1.107630 0.000000 23 H 1.092154 1.807613 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842919 -0.726824 1.453021 2 6 0 1.133879 -1.369369 0.265826 3 6 0 1.085067 1.362407 0.296165 4 6 0 0.823311 0.683582 1.473443 5 1 0 0.416948 -1.283734 2.283641 6 1 0 0.383795 1.205552 2.319259 7 6 0 -0.766855 -0.683991 -0.877581 8 1 0 -0.460963 -1.336323 -1.683739 9 6 0 -0.758732 0.698757 -0.855023 10 1 0 -0.476384 1.360126 -1.663870 11 1 0 0.937746 2.441115 0.267918 12 1 0 1.001885 -2.448409 0.203039 13 6 0 2.070962 0.802939 -0.710402 14 1 0 1.866387 1.213352 -1.708455 15 1 0 3.072316 1.168180 -0.444612 16 6 0 2.083719 -0.755411 -0.740625 17 1 0 1.862322 -1.131897 -1.748601 18 1 0 3.098674 -1.111894 -0.515679 19 8 0 -1.778810 -1.138445 -0.040617 20 8 0 -1.793926 1.130403 -0.022514 21 6 0 -2.622358 -0.008835 0.139116 22 1 0 -3.432828 -0.007663 -0.615854 23 1 0 -3.039478 -0.023589 1.148370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9677190 0.9967120 0.9246223 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5333670352 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008333 -0.000700 -0.003340 Ang= -1.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490084939 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303254 0.000042330 0.000883719 2 6 -0.000540946 -0.000422383 -0.000775428 3 6 0.000406984 0.000024865 0.000298442 4 6 0.000084282 0.000260098 -0.000226671 5 1 -0.000061185 0.000001411 -0.000022599 6 1 -0.000193637 -0.000020157 -0.000052084 7 6 0.004076311 -0.001386971 -0.000069284 8 1 -0.000189986 0.000068611 -0.000251138 9 6 0.000357975 0.001496857 -0.001084119 10 1 0.000177428 0.000091560 0.000131999 11 1 -0.000102312 -0.000060232 -0.000186046 12 1 0.000313855 -0.000034743 0.000041370 13 6 -0.000604943 -0.000335833 -0.000027281 14 1 0.000003957 -0.000106002 0.000061203 15 1 -0.000047863 -0.000023513 0.000104916 16 6 0.000260872 0.000459896 -0.000003431 17 1 -0.000061610 0.000115221 0.000101131 18 1 -0.000144107 -0.000000068 0.000050277 19 8 -0.005534257 -0.001419414 -0.001265621 20 8 -0.002681245 0.001813496 -0.001075848 21 6 0.001504335 -0.000626624 0.002688691 22 1 0.002030988 -0.000208420 0.000151770 23 1 0.000641851 0.000270015 0.000526032 ------------------------------------------------------------------- Cartesian Forces: Max 0.005534257 RMS 0.001118549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002878051 RMS 0.000509520 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00024 0.00176 0.00263 0.00415 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02369 0.02529 0.02832 0.03218 0.03486 Eigenvalues --- 0.03607 0.04080 0.04363 0.04640 0.05187 Eigenvalues --- 0.05189 0.05473 0.07200 0.07205 0.07503 Eigenvalues --- 0.07549 0.07930 0.08524 0.09186 0.09372 Eigenvalues --- 0.09513 0.09997 0.10655 0.10955 0.11802 Eigenvalues --- 0.11869 0.12558 0.14558 0.18555 0.18964 Eigenvalues --- 0.22738 0.25278 0.25517 0.25888 0.28465 Eigenvalues --- 0.28656 0.29880 0.30409 0.31509 0.31806 Eigenvalues --- 0.31909 0.32729 0.33951 0.35263 0.35273 Eigenvalues --- 0.35972 0.36063 0.36959 0.38790 0.39045 Eigenvalues --- 0.41452 0.41515 0.43832 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.56334 -0.56049 -0.17537 0.17431 -0.15609 D63 R13 D3 D33 D46 1 0.15408 0.12359 0.11772 -0.11770 0.11200 RFO step: Lambda0=7.994869984D-06 Lambda=-1.33798159D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05143675 RMS(Int)= 0.00316478 Iteration 2 RMS(Cart)= 0.00385310 RMS(Int)= 0.00103474 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00103473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60957 0.00078 0.00000 0.00367 0.00355 2.61312 R2 2.66582 0.00045 0.00000 0.00228 0.00199 2.66781 R3 2.05410 0.00001 0.00000 0.00021 0.00021 2.05431 R4 4.38722 -0.00020 0.00000 -0.02999 -0.03013 4.35709 R5 2.05771 -0.00001 0.00000 0.00004 0.00004 2.05775 R6 2.86098 -0.00002 0.00000 0.00093 0.00115 2.86212 R7 2.61528 0.00002 0.00000 -0.00212 -0.00227 2.61300 R8 4.29482 -0.00025 0.00000 0.05278 0.05272 4.34754 R9 2.05808 -0.00004 0.00000 -0.00038 -0.00038 2.05769 R10 2.86477 -0.00031 0.00000 -0.00292 -0.00266 2.86211 R11 2.05366 0.00003 0.00000 0.00065 0.00065 2.05431 R12 2.04317 0.00009 0.00000 0.00020 0.00020 2.04337 R13 2.61341 0.00183 0.00000 0.00122 0.00109 2.61450 R14 2.62603 0.00288 0.00000 0.00813 0.00796 2.63399 R15 2.04524 0.00001 0.00000 -0.00167 -0.00167 2.04357 R16 2.63955 0.00127 0.00000 -0.00656 -0.00626 2.63329 R17 2.07560 -0.00010 0.00000 -0.00026 -0.00026 2.07535 R18 2.07591 -0.00002 0.00000 0.00043 0.00043 2.07634 R19 2.94551 -0.00020 0.00000 -0.00291 -0.00229 2.94322 R20 2.07592 -0.00012 0.00000 -0.00034 -0.00034 2.07559 R21 2.07682 -0.00012 0.00000 -0.00057 -0.00057 2.07625 R22 2.68574 -0.00090 0.00000 -0.00123 -0.00158 2.68416 R23 2.67934 0.00000 0.00000 0.00639 0.00641 2.68575 R24 2.09312 -0.00156 0.00000 -0.00687 -0.00687 2.08625 R25 2.06387 0.00022 0.00000 0.00323 0.00323 2.06710 A1 2.07211 -0.00013 0.00000 -0.00300 -0.00282 2.06929 A2 2.09569 0.00004 0.00000 0.00069 0.00060 2.09629 A3 2.08947 0.00008 0.00000 0.00092 0.00079 2.09026 A4 1.68459 0.00013 0.00000 0.01311 0.01334 1.69793 A5 2.07730 0.00012 0.00000 0.00059 0.00031 2.07760 A6 2.11182 -0.00028 0.00000 -0.00438 -0.00453 2.10729 A7 1.73646 0.00008 0.00000 0.00061 0.00070 1.73715 A8 1.63737 -0.00011 0.00000 0.00315 0.00282 1.64019 A9 2.02593 0.00013 0.00000 -0.00299 -0.00271 2.02322 A10 1.70542 0.00019 0.00000 -0.00512 -0.00486 1.70055 A11 2.07408 0.00009 0.00000 0.00357 0.00334 2.07742 A12 2.10227 -0.00016 0.00000 0.00229 0.00212 2.10440 A13 1.73792 -0.00017 0.00000 -0.00299 -0.00293 1.73499 A14 1.65441 -0.00011 0.00000 -0.00837 -0.00869 1.64573 A15 2.02226 0.00010 0.00000 0.00127 0.00151 2.02377 A16 2.06628 0.00015 0.00000 0.00235 0.00251 2.06879 A17 2.09104 -0.00007 0.00000 -0.00083 -0.00094 2.09011 A18 2.09784 -0.00007 0.00000 -0.00085 -0.00093 2.09691 A19 1.52826 0.00033 0.00000 0.01550 0.01547 1.54373 A20 1.85702 -0.00002 0.00000 0.01032 0.01045 1.86747 A21 1.77524 0.00043 0.00000 0.01425 0.01523 1.79047 A22 2.23160 -0.00023 0.00000 -0.00995 -0.00984 2.22176 A23 2.04630 0.00019 0.00000 -0.01614 -0.01537 2.03093 A24 1.89804 -0.00030 0.00000 0.00558 0.00337 1.90142 A25 1.88072 -0.00018 0.00000 -0.01179 -0.01180 1.86892 A26 1.55926 0.00020 0.00000 -0.01177 -0.01193 1.54733 A27 1.78147 -0.00008 0.00000 0.00313 0.00449 1.78596 A28 2.21471 -0.00014 0.00000 0.00525 0.00553 2.22024 A29 1.89057 0.00016 0.00000 0.01351 0.01175 1.90232 A30 2.03749 0.00000 0.00000 -0.00744 -0.00663 2.03085 A31 1.92230 -0.00004 0.00000 0.00129 0.00131 1.92361 A32 1.88542 -0.00017 0.00000 -0.00078 -0.00075 1.88467 A33 1.96835 0.00033 0.00000 0.00128 0.00121 1.96956 A34 1.83941 0.00009 0.00000 -0.00075 -0.00076 1.83866 A35 1.93637 -0.00012 0.00000 0.00007 0.00014 1.93650 A36 1.90672 -0.00012 0.00000 -0.00132 -0.00135 1.90537 A37 1.96862 0.00012 0.00000 0.00081 0.00070 1.96932 A38 1.92256 -0.00003 0.00000 -0.00038 -0.00034 1.92222 A39 1.88788 -0.00009 0.00000 -0.00135 -0.00132 1.88656 A40 1.93776 -0.00005 0.00000 -0.00103 -0.00095 1.93681 A41 1.90486 -0.00002 0.00000 0.00076 0.00075 1.90562 A42 1.83669 0.00006 0.00000 0.00122 0.00120 1.83788 A43 1.82189 -0.00064 0.00000 0.03544 0.02792 1.84981 A44 1.82624 -0.00054 0.00000 0.02938 0.02288 1.84912 A45 1.85190 0.00217 0.00000 0.02753 0.02189 1.87379 A46 1.92724 -0.00155 0.00000 -0.01419 -0.01280 1.91444 A47 1.91008 -0.00003 0.00000 0.00342 0.00482 1.91490 A48 1.92728 -0.00134 0.00000 -0.01321 -0.01185 1.91543 A49 1.91702 -0.00032 0.00000 -0.00523 -0.00388 1.91314 A50 1.92882 0.00108 0.00000 0.00256 0.00243 1.93125 D1 -1.15243 0.00009 0.00000 0.00159 0.00192 -1.15051 D2 -2.97922 -0.00011 0.00000 -0.00719 -0.00707 -2.98629 D3 0.56568 -0.00002 0.00000 0.01261 0.01261 0.57828 D4 1.74599 0.00004 0.00000 -0.00472 -0.00449 1.74150 D5 -0.08080 -0.00016 0.00000 -0.01350 -0.01349 -0.09429 D6 -2.81909 -0.00007 0.00000 0.00630 0.00619 -2.81289 D7 0.01042 -0.00010 0.00000 -0.01168 -0.01168 -0.00127 D8 2.90047 -0.00007 0.00000 -0.00888 -0.00897 2.89150 D9 -2.88889 -0.00005 0.00000 -0.00537 -0.00527 -2.89416 D10 0.00116 -0.00001 0.00000 -0.00257 -0.00256 -0.00140 D11 -3.02753 -0.00023 0.00000 -0.00990 -0.00981 -3.03734 D12 1.00609 -0.00009 0.00000 -0.00658 -0.00693 0.99916 D13 -0.97973 0.00006 0.00000 -0.02229 -0.02103 -1.00076 D14 -0.91671 -0.00006 0.00000 -0.00569 -0.00574 -0.92244 D15 3.11692 0.00008 0.00000 -0.00237 -0.00287 3.11406 D16 1.13110 0.00024 0.00000 -0.01808 -0.01696 1.11414 D17 1.12963 0.00006 0.00000 -0.00796 -0.00778 1.12185 D18 -1.11993 0.00020 0.00000 -0.00464 -0.00490 -1.12483 D19 -3.10575 0.00035 0.00000 -0.02035 -0.01900 -3.12475 D20 -0.52676 0.00000 0.00000 -0.01391 -0.01383 -0.54059 D21 -2.70260 0.00000 0.00000 -0.01287 -0.01284 -2.71544 D22 1.58181 -0.00001 0.00000 -0.01337 -0.01335 1.56846 D23 1.21772 0.00003 0.00000 0.00275 0.00283 1.22055 D24 -0.95812 0.00003 0.00000 0.00379 0.00383 -0.95429 D25 -2.95690 0.00003 0.00000 0.00329 0.00331 -2.95358 D26 3.00688 0.00008 0.00000 0.00454 0.00458 3.01146 D27 0.83104 0.00008 0.00000 0.00558 0.00558 0.83662 D28 -1.16774 0.00008 0.00000 0.00508 0.00507 -1.16268 D29 1.15539 0.00012 0.00000 -0.00156 -0.00183 1.15356 D30 -1.73365 0.00009 0.00000 -0.00438 -0.00455 -1.73820 D31 2.99563 0.00006 0.00000 -0.00715 -0.00728 2.98835 D32 0.10659 0.00003 0.00000 -0.00997 -0.01000 0.09659 D33 -0.59374 0.00017 0.00000 0.01098 0.01098 -0.58276 D34 2.80040 0.00014 0.00000 0.00817 0.00826 2.80866 D35 -0.98902 -0.00001 0.00000 -0.00441 -0.00406 -0.99308 D36 3.04605 0.00011 0.00000 -0.00248 -0.00265 3.04339 D37 0.99988 0.00007 0.00000 0.00762 0.00654 1.00642 D38 -3.10249 -0.00011 0.00000 -0.00595 -0.00547 -3.10796 D39 0.93257 0.00001 0.00000 -0.00402 -0.00406 0.92851 D40 -1.11360 -0.00004 0.00000 0.00609 0.00514 -1.10846 D41 1.13400 -0.00016 0.00000 -0.00476 -0.00452 1.12948 D42 -1.11412 -0.00004 0.00000 -0.00283 -0.00311 -1.11723 D43 3.12289 -0.00009 0.00000 0.00727 0.00608 3.12898 D44 2.74501 -0.00001 0.00000 -0.00970 -0.00970 2.73531 D45 -1.53765 -0.00001 0.00000 -0.01034 -0.01033 -1.54798 D46 0.57140 -0.00007 0.00000 -0.01172 -0.01178 0.55962 D47 0.96723 -0.00013 0.00000 0.00103 0.00097 0.96820 D48 2.96776 -0.00013 0.00000 0.00039 0.00034 2.96810 D49 -1.20638 -0.00019 0.00000 -0.00099 -0.00111 -1.20749 D50 -0.83169 0.00011 0.00000 0.00848 0.00846 -0.82323 D51 1.16884 0.00010 0.00000 0.00784 0.00784 1.17667 D52 -3.00530 0.00005 0.00000 0.00646 0.00639 -2.99891 D53 -0.00991 -0.00002 0.00000 0.00622 0.00622 -0.00369 D54 1.78808 0.00003 0.00000 -0.01696 -0.01706 1.77102 D55 -1.92481 0.00008 0.00000 0.00192 0.00128 -1.92353 D56 -1.75422 -0.00034 0.00000 -0.01889 -0.01886 -1.77307 D57 0.04378 -0.00029 0.00000 -0.04206 -0.04213 0.00165 D58 2.61407 -0.00024 0.00000 -0.02319 -0.02379 2.59028 D59 1.89020 0.00033 0.00000 0.02958 0.03004 1.92023 D60 -2.59500 0.00038 0.00000 0.00640 0.00676 -2.58823 D61 -0.02470 0.00043 0.00000 0.02528 0.02510 0.00040 D62 2.26643 -0.00135 0.00000 -0.11463 -0.11544 2.15099 D63 -2.38802 -0.00071 0.00000 -0.09312 -0.09359 -2.48160 D64 0.31137 -0.00142 0.00000 -0.13457 -0.13542 0.17595 D65 -2.25505 0.00100 0.00000 0.10314 0.10371 -2.15135 D66 -0.27345 0.00082 0.00000 0.09648 0.09701 -0.17644 D67 2.36266 0.00081 0.00000 0.11699 0.11679 2.47946 D68 -0.02489 0.00005 0.00000 0.01270 0.01270 -0.01219 D69 2.14262 0.00006 0.00000 0.01201 0.01204 2.15466 D70 -2.12373 0.00009 0.00000 0.01336 0.01339 -2.11034 D71 -2.19078 -0.00005 0.00000 0.00999 0.00996 -2.18082 D72 -0.02327 -0.00005 0.00000 0.00930 0.00930 -0.01397 D73 1.99356 -0.00001 0.00000 0.01064 0.01066 2.00422 D74 2.07196 -0.00003 0.00000 0.01164 0.01160 2.08356 D75 -2.04371 -0.00002 0.00000 0.01095 0.01094 -2.03278 D76 -0.02688 0.00001 0.00000 0.01229 0.01230 -0.01459 D77 -0.47910 0.00131 0.00000 0.19520 0.19552 -0.28358 D78 1.60967 0.00015 0.00000 0.18797 0.18715 1.79681 D79 -2.54654 0.00049 0.00000 0.18424 0.18505 -2.36149 D80 0.46477 -0.00097 0.00000 -0.18080 -0.18103 0.28374 D81 -1.62397 0.00032 0.00000 -0.17294 -0.17205 -1.79602 D82 2.52761 0.00006 0.00000 -0.16394 -0.16484 2.36277 Item Value Threshold Converged? Maximum Force 0.002878 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.336507 0.001800 NO RMS Displacement 0.051174 0.001200 NO Predicted change in Energy=-8.562797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787104 -0.706789 1.529808 2 6 0 1.111600 -1.367238 0.359060 3 6 0 1.104454 1.366107 0.358375 4 6 0 0.782609 0.704950 1.529383 5 1 0 0.322080 -1.247674 2.350153 6 1 0 0.312960 1.243208 2.348825 7 6 0 -0.717083 -0.693582 -0.873110 8 1 0 -0.387553 -1.350283 -1.666441 9 6 0 -0.715957 0.689950 -0.875219 10 1 0 -0.386255 1.342442 -1.672088 11 1 0 0.964879 2.444694 0.305095 12 1 0 0.976918 -2.446503 0.306292 13 6 0 2.117143 0.780470 -0.603597 14 1 0 1.954295 1.177806 -1.614391 15 1 0 3.112847 1.138352 -0.307373 16 6 0 2.114571 -0.776999 -0.610265 17 1 0 1.936295 -1.165472 -1.622040 18 1 0 3.113146 -1.140877 -0.331716 19 8 0 -1.786387 -1.144018 -0.100769 20 8 0 -1.783598 1.145546 -0.104279 21 6 0 -2.579208 0.001634 0.175700 22 1 0 -3.472704 0.000953 -0.472737 23 1 0 -2.868162 0.004592 1.230703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382803 0.000000 3 C 2.402053 2.733354 0.000000 4 C 1.411746 2.402470 1.382741 0.000000 5 H 1.087093 2.145248 3.378038 2.167601 0.000000 6 H 2.167508 3.378080 2.145568 1.087095 2.490900 7 C 2.834919 2.305675 3.012785 3.158630 3.431661 8 H 3.465532 2.520001 3.701991 3.975746 4.080090 9 C 3.161365 3.015864 2.300617 2.833379 3.903195 10 H 3.978474 3.702904 2.519038 3.467283 4.836203 11 H 3.385759 3.815137 1.088885 2.135137 4.269547 12 H 2.135328 1.088914 3.815097 3.386055 2.458327 13 C 2.921020 2.559390 1.514562 2.517199 4.007526 14 H 3.847079 3.328948 2.156268 3.388179 4.925920 15 H 3.491255 3.275226 2.128082 2.998587 4.532544 16 C 2.519328 1.514571 2.559590 2.923764 3.492655 17 H 3.386026 2.155362 3.320074 3.841997 4.288445 18 H 3.010677 2.129460 3.285732 3.507446 3.872193 19 O 3.077793 2.942720 3.855970 3.560312 3.234717 20 O 3.565094 3.861469 2.933180 3.073824 4.023135 21 C 3.696962 3.940748 3.932496 3.691737 3.834903 22 H 4.759942 4.855891 4.848172 4.755185 4.891642 23 H 3.735839 4.298859 4.289098 3.729321 3.605410 6 7 8 9 10 6 H 0.000000 7 C 3.897821 0.000000 8 H 4.831074 1.081305 0.000000 9 C 3.429173 1.383535 2.212788 0.000000 10 H 4.082461 2.212059 2.692730 1.081410 0.000000 11 H 2.458739 3.750459 4.485296 2.701384 2.636243 12 H 4.269280 2.708017 2.637263 3.754881 4.486460 13 C 3.490845 3.205980 3.455901 2.847530 2.779296 14 H 4.290145 3.344825 3.446476 2.813294 2.347042 15 H 3.860797 4.283037 4.504794 3.896569 3.761358 16 C 4.010394 2.845050 2.775750 3.199067 3.445813 17 H 4.919830 2.797140 2.331609 3.321863 3.418534 18 H 4.550847 3.894077 3.752365 4.278943 4.495473 19 O 4.013306 1.393849 2.109647 2.260318 3.257591 20 O 3.228439 2.260740 3.258596 1.393475 2.109351 21 C 3.824737 2.247407 3.166151 2.247202 3.165616 22 H 4.882178 2.869864 3.573362 2.869907 3.572702 23 H 3.592201 3.088789 4.047536 3.088141 4.046715 11 12 13 14 15 11 H 0.000000 12 H 4.891211 0.000000 13 C 2.218801 3.541378 0.000000 14 H 2.503673 4.216622 1.098226 0.000000 15 H 2.587550 4.217815 1.098751 1.747025 0.000000 16 C 3.541043 2.218462 1.557485 2.203456 2.181025 17 H 4.206043 2.505974 2.203774 2.343360 2.901763 18 H 4.228109 2.583637 2.181173 2.892142 2.279359 19 O 4.540159 3.081886 4.381101 4.655601 5.408734 20 O 3.067490 4.548827 3.949479 4.031541 4.900661 21 C 4.306487 4.319312 4.823858 5.014026 5.824515 22 H 5.125332 5.137709 5.645455 5.669274 6.685096 23 H 4.637138 4.652638 5.368418 5.720759 6.278818 16 17 18 19 20 16 C 0.000000 17 H 1.098354 0.000000 18 H 1.098703 1.746574 0.000000 19 O 3.951173 4.021578 4.904975 0.000000 20 O 4.375834 4.634869 5.409026 2.289568 0.000000 21 C 4.822403 4.998377 5.828010 1.420394 1.421238 22 H 5.642851 5.651435 6.685588 2.071951 2.073387 23 H 5.369141 5.708765 6.287233 2.064548 2.064033 21 22 23 21 C 0.000000 22 H 1.103996 0.000000 23 H 1.093862 1.807538 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818949 -0.707674 1.466890 2 6 0 1.108492 -1.367050 0.286410 3 6 0 1.100159 1.366292 0.288141 4 6 0 0.813838 0.704063 1.467737 5 1 0 0.378951 -1.249420 2.300367 6 1 0 0.368730 1.241459 2.301320 7 6 0 -0.756588 -0.693245 -0.889855 8 1 0 -0.450702 -1.349167 -1.693235 9 6 0 -0.756117 0.690290 -0.890883 10 1 0 -0.450727 1.343561 -1.696749 11 1 0 0.958587 2.444858 0.239937 12 1 0 0.972751 -2.446332 0.236833 13 6 0 2.083812 0.781875 -0.704222 14 1 0 1.890571 1.179938 -1.709361 15 1 0 3.087793 1.139973 -0.437685 16 6 0 2.081708 -0.775589 -0.712064 17 1 0 1.873354 -1.163341 -1.718353 18 1 0 3.088339 -1.139236 -0.463861 19 8 0 -1.802071 -1.144776 -0.086175 20 8 0 -1.800368 1.144792 -0.087924 21 6 0 -2.586739 0.000299 0.214854 22 1 0 -3.499268 -0.000273 -0.406514 23 1 0 -2.843944 0.002290 1.278045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9514982 0.9975218 0.9262775 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8472826086 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006625 0.001190 0.002598 Ang= 0.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490575932 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006366 0.000022876 -0.000212202 2 6 -0.000090629 0.000116016 0.000127021 3 6 0.000042056 -0.000024649 0.000088198 4 6 -0.000105883 -0.000080593 -0.000014512 5 1 0.000007618 0.000003731 0.000014194 6 1 0.000006826 -0.000006588 0.000004452 7 6 -0.001084301 0.000314595 0.000324329 8 1 0.000024055 0.000008412 0.000025302 9 6 -0.000468801 -0.000294281 0.000196244 10 1 0.000084446 -0.000000738 0.000056700 11 1 -0.000021258 0.000010081 0.000028213 12 1 -0.000033893 -0.000000508 0.000048224 13 6 0.000057242 0.000049313 -0.000000839 14 1 -0.000033382 0.000018568 -0.000014154 15 1 0.000005131 0.000008564 -0.000053744 16 6 -0.000013583 -0.000069023 0.000003353 17 1 0.000028241 -0.000013060 -0.000016770 18 1 0.000007482 -0.000006297 0.000012455 19 8 0.001229338 -0.000045322 0.000161665 20 8 0.000516071 -0.000337890 0.000129686 21 6 0.000180149 0.000327446 -0.001018683 22 1 -0.000488653 0.000085124 0.000221627 23 1 0.000145363 -0.000085778 -0.000110760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229338 RMS 0.000277670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000962675 RMS 0.000134213 Search for a saddle point. Step number 7 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00025 0.00187 0.00357 0.00441 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02374 0.02529 0.02833 0.03218 0.03492 Eigenvalues --- 0.03607 0.04080 0.04363 0.04643 0.05188 Eigenvalues --- 0.05191 0.05475 0.07201 0.07207 0.07503 Eigenvalues --- 0.07549 0.07940 0.08524 0.09193 0.09446 Eigenvalues --- 0.09533 0.10091 0.10657 0.10962 0.11802 Eigenvalues --- 0.11867 0.12635 0.14565 0.18604 0.18984 Eigenvalues --- 0.23145 0.25512 0.25795 0.25891 0.28657 Eigenvalues --- 0.29200 0.29886 0.30412 0.31511 0.31910 Eigenvalues --- 0.31974 0.32739 0.33961 0.35266 0.35275 Eigenvalues --- 0.35972 0.36064 0.37270 0.38792 0.39083 Eigenvalues --- 0.41523 0.41598 0.43836 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56360 0.56023 -0.17463 0.17428 0.15665 D63 R13 D33 D3 D46 1 -0.15567 -0.12392 0.11794 -0.11728 -0.11235 RFO step: Lambda0=4.845057354D-07 Lambda=-2.05147827D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00817478 RMS(Int)= 0.00004493 Iteration 2 RMS(Cart)= 0.00005448 RMS(Int)= 0.00001412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61312 -0.00018 0.00000 0.00059 0.00060 2.61371 R2 2.66781 -0.00011 0.00000 -0.00059 -0.00058 2.66723 R3 2.05431 0.00001 0.00000 -0.00004 -0.00004 2.05427 R4 4.35709 -0.00005 0.00000 -0.01881 -0.01881 4.33828 R5 2.05775 0.00000 0.00000 0.00004 0.00004 2.05779 R6 2.86212 0.00001 0.00000 0.00068 0.00068 2.86280 R7 2.61300 -0.00003 0.00000 -0.00056 -0.00055 2.61245 R8 4.34754 -0.00002 0.00000 0.01251 0.01251 4.36004 R9 2.05769 0.00001 0.00000 0.00005 0.00005 2.05775 R10 2.86211 0.00002 0.00000 -0.00038 -0.00038 2.86173 R11 2.05431 0.00000 0.00000 0.00003 0.00003 2.05434 R12 2.04337 -0.00002 0.00000 0.00041 0.00041 2.04378 R13 2.61450 -0.00031 0.00000 -0.00035 -0.00036 2.61414 R14 2.63399 -0.00096 0.00000 -0.00088 -0.00088 2.63312 R15 2.04357 -0.00002 0.00000 -0.00032 -0.00032 2.04325 R16 2.63329 -0.00063 0.00000 -0.00332 -0.00333 2.62996 R17 2.07535 0.00002 0.00000 0.00031 0.00031 2.07566 R18 2.07634 -0.00001 0.00000 0.00004 0.00004 2.07638 R19 2.94322 0.00002 0.00000 0.00033 0.00032 2.94354 R20 2.07559 0.00001 0.00000 -0.00016 -0.00016 2.07543 R21 2.07625 0.00001 0.00000 -0.00005 -0.00005 2.07620 R22 2.68416 0.00009 0.00000 0.00007 0.00008 2.68423 R23 2.68575 -0.00032 0.00000 -0.00080 -0.00080 2.68495 R24 2.08625 0.00027 0.00000 0.00094 0.00094 2.08719 R25 2.06710 -0.00015 0.00000 -0.00049 -0.00049 2.06661 A1 2.06929 0.00003 0.00000 -0.00114 -0.00115 2.06815 A2 2.09629 -0.00001 0.00000 0.00084 0.00084 2.09714 A3 2.09026 -0.00002 0.00000 0.00023 0.00023 2.09049 A4 1.69793 -0.00005 0.00000 0.00380 0.00381 1.70174 A5 2.07760 -0.00002 0.00000 -0.00084 -0.00084 2.07676 A6 2.10729 0.00005 0.00000 -0.00310 -0.00315 2.10414 A7 1.73715 0.00000 0.00000 -0.00101 -0.00101 1.73614 A8 1.64019 0.00005 0.00000 0.00636 0.00636 1.64655 A9 2.02322 -0.00002 0.00000 0.00015 0.00015 2.02337 A10 1.70055 -0.00008 0.00000 -0.00416 -0.00415 1.69640 A11 2.07742 -0.00002 0.00000 -0.00007 -0.00008 2.07735 A12 2.10440 0.00005 0.00000 0.00333 0.00329 2.10769 A13 1.73499 0.00002 0.00000 0.00081 0.00082 1.73581 A14 1.64573 0.00003 0.00000 -0.00487 -0.00487 1.64086 A15 2.02377 -0.00002 0.00000 0.00021 0.00022 2.02399 A16 2.06879 -0.00003 0.00000 0.00090 0.00089 2.06967 A17 2.09011 0.00000 0.00000 -0.00001 0.00000 2.09010 A18 2.09691 0.00002 0.00000 -0.00054 -0.00053 2.09638 A19 1.54373 0.00002 0.00000 0.00573 0.00575 1.54948 A20 1.86747 -0.00001 0.00000 0.00366 0.00364 1.87111 A21 1.79047 -0.00026 0.00000 -0.00370 -0.00369 1.78678 A22 2.22176 -0.00002 0.00000 -0.00320 -0.00322 2.21854 A23 2.03093 -0.00007 0.00000 -0.00003 -0.00003 2.03090 A24 1.90142 0.00019 0.00000 -0.00026 -0.00026 1.90115 A25 1.86892 0.00004 0.00000 -0.00337 -0.00339 1.86553 A26 1.54733 -0.00001 0.00000 -0.00619 -0.00617 1.54116 A27 1.78596 -0.00017 0.00000 -0.00007 -0.00006 1.78590 A28 2.22024 0.00002 0.00000 0.00289 0.00286 2.22310 A29 1.90232 0.00005 0.00000 0.00028 0.00026 1.90258 A30 2.03085 0.00000 0.00000 0.00235 0.00234 2.03319 A31 1.92361 0.00001 0.00000 -0.00104 -0.00102 1.92259 A32 1.88467 0.00003 0.00000 0.00204 0.00206 1.88673 A33 1.96956 -0.00006 0.00000 -0.00044 -0.00052 1.96905 A34 1.83866 -0.00002 0.00000 -0.00089 -0.00090 1.83775 A35 1.93650 0.00003 0.00000 0.00042 0.00044 1.93694 A36 1.90537 0.00002 0.00000 -0.00005 -0.00003 1.90534 A37 1.96932 -0.00002 0.00000 -0.00001 -0.00008 1.96924 A38 1.92222 0.00000 0.00000 0.00082 0.00084 1.92306 A39 1.88656 0.00001 0.00000 -0.00142 -0.00140 1.88516 A40 1.93681 0.00001 0.00000 -0.00032 -0.00030 1.93651 A41 1.90562 0.00001 0.00000 0.00010 0.00012 1.90574 A42 1.83788 -0.00001 0.00000 0.00085 0.00083 1.83872 A43 1.84981 -0.00018 0.00000 -0.00162 -0.00164 1.84816 A44 1.84912 -0.00012 0.00000 -0.00132 -0.00135 1.84776 A45 1.87379 -0.00003 0.00000 -0.00068 -0.00070 1.87309 A46 1.91444 0.00037 0.00000 0.00363 0.00363 1.91807 A47 1.91490 -0.00027 0.00000 -0.00214 -0.00214 1.91276 A48 1.91543 0.00025 0.00000 0.00270 0.00270 1.91813 A49 1.91314 -0.00014 0.00000 -0.00176 -0.00176 1.91138 A50 1.93125 -0.00018 0.00000 -0.00172 -0.00171 1.92954 D1 -1.15051 -0.00003 0.00000 -0.00209 -0.00208 -1.15259 D2 -2.98629 0.00001 0.00000 -0.00298 -0.00298 -2.98927 D3 0.57828 0.00000 0.00000 0.00712 0.00710 0.58539 D4 1.74150 -0.00003 0.00000 -0.00238 -0.00237 1.73913 D5 -0.09429 0.00001 0.00000 -0.00326 -0.00326 -0.09755 D6 -2.81289 0.00001 0.00000 0.00683 0.00682 -2.80607 D7 -0.00127 -0.00001 0.00000 -0.00055 -0.00055 -0.00182 D8 2.89150 0.00000 0.00000 0.00094 0.00095 2.89244 D9 -2.89416 -0.00002 0.00000 -0.00036 -0.00036 -2.89452 D10 -0.00140 -0.00001 0.00000 0.00114 0.00114 -0.00026 D11 -3.03734 0.00003 0.00000 -0.00677 -0.00676 -3.04410 D12 0.99916 0.00004 0.00000 -0.00625 -0.00625 0.99290 D13 -1.00076 -0.00006 0.00000 -0.00574 -0.00574 -1.00650 D14 -0.92244 -0.00001 0.00000 -0.00686 -0.00685 -0.92929 D15 3.11406 0.00000 0.00000 -0.00634 -0.00635 3.10771 D16 1.11414 -0.00010 0.00000 -0.00583 -0.00583 1.10831 D17 1.12185 -0.00002 0.00000 -0.00544 -0.00542 1.11643 D18 -1.12483 -0.00001 0.00000 -0.00492 -0.00492 -1.12976 D19 -3.12475 -0.00011 0.00000 -0.00442 -0.00441 -3.12916 D20 -0.54059 0.00000 0.00000 -0.01930 -0.01930 -0.55989 D21 -2.71544 0.00000 0.00000 -0.01950 -0.01949 -2.73493 D22 1.56846 0.00001 0.00000 -0.02015 -0.02015 1.54830 D23 1.22055 -0.00002 0.00000 -0.01146 -0.01147 1.20908 D24 -0.95429 -0.00001 0.00000 -0.01166 -0.01167 -0.96596 D25 -2.95358 -0.00001 0.00000 -0.01231 -0.01233 -2.96591 D26 3.01146 0.00000 0.00000 -0.00930 -0.00931 3.00215 D27 0.83662 0.00000 0.00000 -0.00951 -0.00950 0.82711 D28 -1.16268 0.00001 0.00000 -0.01016 -0.01016 -1.17284 D29 1.15356 0.00001 0.00000 -0.00206 -0.00207 1.15149 D30 -1.73820 0.00000 0.00000 -0.00364 -0.00365 -1.74185 D31 2.98835 -0.00002 0.00000 -0.00366 -0.00365 2.98470 D32 0.09659 -0.00002 0.00000 -0.00524 -0.00524 0.09135 D33 -0.58276 0.00001 0.00000 0.00552 0.00553 -0.57723 D34 2.80866 0.00000 0.00000 0.00394 0.00395 2.81261 D35 -0.99308 0.00000 0.00000 -0.00661 -0.00660 -0.99968 D36 3.04339 -0.00003 0.00000 -0.00665 -0.00665 3.03674 D37 1.00642 -0.00001 0.00000 -0.00761 -0.00762 0.99880 D38 -3.10796 0.00003 0.00000 -0.00561 -0.00560 -3.11356 D39 0.92851 0.00001 0.00000 -0.00564 -0.00565 0.92286 D40 -1.10846 0.00002 0.00000 -0.00661 -0.00662 -1.11508 D41 1.12948 0.00004 0.00000 -0.00487 -0.00487 1.12461 D42 -1.11723 0.00002 0.00000 -0.00491 -0.00492 -1.12216 D43 3.12898 0.00004 0.00000 -0.00588 -0.00589 3.12309 D44 2.73531 -0.00003 0.00000 -0.01847 -0.01848 2.71683 D45 -1.54798 -0.00003 0.00000 -0.01895 -0.01895 -1.56693 D46 0.55962 -0.00003 0.00000 -0.01789 -0.01790 0.54172 D47 0.96820 0.00003 0.00000 -0.01121 -0.01121 0.95699 D48 2.96810 0.00003 0.00000 -0.01169 -0.01168 2.95642 D49 -1.20749 0.00003 0.00000 -0.01064 -0.01063 -1.21811 D50 -0.82323 -0.00001 0.00000 -0.00966 -0.00966 -0.83289 D51 1.17667 -0.00001 0.00000 -0.01014 -0.01013 1.16654 D52 -2.99891 0.00000 0.00000 -0.00908 -0.00908 -3.00799 D53 -0.00369 -0.00001 0.00000 0.00762 0.00762 0.00393 D54 1.77102 0.00002 0.00000 -0.00215 -0.00216 1.76886 D55 -1.92353 0.00015 0.00000 0.00919 0.00919 -1.91434 D56 -1.77307 -0.00002 0.00000 -0.00165 -0.00163 -1.77470 D57 0.00165 0.00001 0.00000 -0.01141 -0.01141 -0.00976 D58 2.59028 0.00013 0.00000 -0.00007 -0.00006 2.59022 D59 1.92023 -0.00023 0.00000 0.00499 0.00500 1.92523 D60 -2.58823 -0.00020 0.00000 -0.00477 -0.00478 -2.59302 D61 0.00040 -0.00007 0.00000 0.00656 0.00657 0.00697 D62 2.15099 0.00016 0.00000 0.00354 0.00353 2.15452 D63 -2.48160 0.00003 0.00000 0.00820 0.00822 -2.47339 D64 0.17595 0.00022 0.00000 0.00126 0.00126 0.17721 D65 -2.15135 -0.00012 0.00000 -0.00797 -0.00795 -2.15930 D66 -0.17644 -0.00013 0.00000 -0.01170 -0.01170 -0.18813 D67 2.47946 -0.00002 0.00000 -0.00146 -0.00146 2.47800 D68 -0.01219 0.00001 0.00000 0.02303 0.02303 0.01084 D69 2.15466 0.00001 0.00000 0.02386 0.02385 2.17851 D70 -2.11034 0.00000 0.00000 0.02476 0.02477 -2.08557 D71 -2.18082 0.00003 0.00000 0.02441 0.02442 -2.15640 D72 -0.01397 0.00002 0.00000 0.02524 0.02524 0.01127 D73 2.00422 0.00002 0.00000 0.02615 0.02616 2.03038 D74 2.08356 0.00002 0.00000 0.02529 0.02528 2.10885 D75 -2.03278 0.00002 0.00000 0.02612 0.02610 -2.00667 D76 -0.01459 0.00002 0.00000 0.02702 0.02702 0.01243 D77 -0.28358 -0.00029 0.00000 -0.00847 -0.00847 -0.29205 D78 1.79681 0.00020 0.00000 -0.00360 -0.00360 1.79322 D79 -2.36149 0.00005 0.00000 -0.00477 -0.00477 -2.36626 D80 0.28374 0.00025 0.00000 0.01246 0.01247 0.29620 D81 -1.79602 -0.00032 0.00000 0.00699 0.00700 -1.78903 D82 2.36277 -0.00017 0.00000 0.00853 0.00853 2.37130 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.040962 0.001800 NO RMS Displacement 0.008176 0.001200 NO Predicted change in Energy=-1.014114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783172 -0.705459 1.528805 2 6 0 1.103324 -1.365147 0.356060 3 6 0 1.111565 1.367577 0.360428 4 6 0 0.786547 0.705975 1.529963 5 1 0 0.315707 -1.244876 2.348703 6 1 0 0.321331 1.245923 2.350838 7 6 0 -0.714352 -0.690432 -0.873223 8 1 0 -0.386207 -1.340993 -1.672458 9 6 0 -0.718828 0.692906 -0.871568 10 1 0 -0.388378 1.351260 -1.663059 11 1 0 0.974461 2.446561 0.308227 12 1 0 0.965250 -2.443982 0.302803 13 6 0 2.114828 0.778997 -0.609277 14 1 0 1.938008 1.169760 -1.620465 15 1 0 3.113570 1.141334 -0.329049 16 6 0 2.116268 -0.778654 -0.605700 17 1 0 1.951563 -1.173890 -1.617066 18 1 0 3.111880 -1.138213 -0.311482 19 8 0 -1.781931 -1.146798 -0.102816 20 8 0 -1.782145 1.141859 -0.093963 21 6 0 -2.578720 -0.003832 0.173575 22 1 0 -3.471202 -0.001498 -0.477101 23 1 0 -2.871715 -0.007111 1.227194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383118 0.000000 3 C 2.402170 2.732740 0.000000 4 C 1.411438 2.401654 1.382449 0.000000 5 H 1.087073 2.146027 3.378096 2.167451 0.000000 6 H 2.167240 3.377624 2.144995 1.087110 2.490806 7 C 2.830644 2.295719 3.015173 3.158790 3.427716 8 H 3.466905 2.516778 3.703012 3.977553 4.083093 9 C 3.158040 3.010464 2.307235 2.834374 3.898128 10 H 3.973741 3.698768 2.518847 3.462980 4.830102 11 H 3.385503 3.814186 1.088912 2.134852 4.268982 12 H 2.135111 1.088938 3.814802 3.385275 2.458754 13 C 2.923749 2.559759 1.514362 2.519128 4.010304 14 H 3.842914 3.321009 2.155476 3.386170 4.921038 15 H 3.506140 3.285257 2.129458 3.010066 4.548889 16 C 2.517660 1.514930 2.559128 2.921187 3.491114 17 H 3.388372 2.156227 3.327933 3.846420 4.290499 18 H 2.999468 2.128710 3.275928 3.492723 3.860899 19 O 3.071925 2.929666 3.861217 3.563119 3.227948 20 O 3.553422 3.848835 2.937852 3.070066 4.008004 21 C 3.692052 3.929877 3.941304 3.697112 3.827411 22 H 4.755935 4.845616 4.855675 4.759964 4.885881 23 H 3.733211 4.289997 4.302043 3.739391 3.598541 6 7 8 9 10 6 H 0.000000 7 C 3.900857 0.000000 8 H 4.835252 1.081519 0.000000 9 C 3.430986 1.383346 2.211064 0.000000 10 H 4.077518 2.213280 2.692271 1.081243 0.000000 11 H 2.457717 3.753484 4.485543 2.708219 2.634953 12 H 4.269015 2.697970 2.635276 3.749044 4.483390 13 C 3.492411 3.198929 3.446721 2.847071 2.775605 14 H 4.288437 3.324710 3.421777 2.801252 2.333843 15 H 3.871606 4.278374 4.496125 3.896497 3.753304 16 C 4.007721 2.844602 2.777873 3.205299 3.453663 17 H 4.925182 2.809651 2.344389 3.342406 3.442938 18 H 4.534227 3.893085 3.758988 4.282641 4.502892 19 O 4.021100 1.393385 2.109392 2.259575 3.258320 20 O 3.226840 2.259362 3.256507 1.391715 2.109146 21 C 3.835709 2.245679 3.162744 2.244319 3.163400 22 H 4.892506 2.869105 3.569358 2.865897 3.569350 23 H 3.609462 3.087539 4.045364 3.087029 4.045454 11 12 13 14 15 11 H 0.000000 12 H 4.890555 0.000000 13 C 2.218789 3.541329 0.000000 14 H 2.505692 4.207653 1.098391 0.000000 15 H 2.585639 4.227175 1.098773 1.746571 0.000000 16 C 3.541327 2.218905 1.557655 2.204050 2.181170 17 H 4.215347 2.504365 2.203647 2.343692 2.893011 18 H 4.219384 2.586580 2.181395 2.901405 2.279615 19 O 4.547404 3.064999 4.376062 4.637634 5.408573 20 O 3.076179 4.534739 3.947608 4.021258 4.901356 21 C 4.318293 4.304737 4.822351 4.999673 5.828053 22 H 5.135529 5.124070 5.641842 5.651431 6.684850 23 H 4.653824 4.638442 5.371797 5.712059 6.290029 16 17 18 19 20 16 C 0.000000 17 H 1.098271 0.000000 18 H 1.098677 1.747043 0.000000 19 O 3.947705 4.028978 4.898265 0.000000 20 O 4.375827 4.650065 5.403472 2.288674 0.000000 21 C 4.821880 5.009880 5.822802 1.420435 1.420815 22 H 5.642723 5.663956 6.682553 2.074955 2.075325 23 H 5.369800 5.719720 6.280949 2.062872 2.062220 21 22 23 21 C 0.000000 22 H 1.104495 0.000000 23 H 1.093604 1.806665 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812026 -0.699705 1.469793 2 6 0 1.096523 -1.365431 0.291283 3 6 0 1.109678 1.367264 0.282584 4 6 0 0.817907 0.711710 1.464229 5 1 0 0.367839 -1.234429 2.305554 6 1 0 0.377889 1.256338 2.295836 7 6 0 -0.755205 -0.692992 -0.887385 8 1 0 -0.451758 -1.347873 -1.692826 9 6 0 -0.757205 0.690344 -0.892090 10 1 0 -0.448933 1.344394 -1.696001 11 1 0 0.972995 2.446251 0.229359 12 1 0 0.955057 -2.444239 0.247156 13 6 0 2.083066 0.772296 -0.713318 14 1 0 1.877379 1.158698 -1.720715 15 1 0 3.090223 1.134042 -0.464168 16 6 0 2.081879 -0.785320 -0.702476 17 1 0 1.886920 -1.184933 -1.706718 18 1 0 3.085053 -1.145391 -0.435862 19 8 0 -1.800551 -1.143762 -0.083904 20 8 0 -1.796494 1.144908 -0.085789 21 6 0 -2.586895 0.001978 0.210340 22 1 0 -3.498053 0.002979 -0.413919 23 1 0 -2.848900 0.004140 1.272093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527967 0.9986240 0.9271438 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0783857003 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002405 0.000160 0.001011 Ang= 0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490582991 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056642 -0.000048810 -0.000101925 2 6 0.000140755 0.000055384 0.000123005 3 6 -0.000151589 0.000081647 -0.000101140 4 6 0.000056504 -0.000019617 0.000103905 5 1 -0.000044169 0.000009383 -0.000022046 6 1 0.000009952 0.000004000 0.000000706 7 6 -0.000281359 -0.000028323 -0.000324259 8 1 0.000053836 -0.000013121 0.000042307 9 6 0.000434637 -0.000046024 0.000062553 10 1 -0.000032410 -0.000034460 -0.000064554 11 1 0.000062127 0.000012384 0.000043642 12 1 -0.000041682 0.000007944 -0.000019090 13 6 0.000103649 -0.000028060 -0.000011523 14 1 0.000001698 -0.000009444 0.000012576 15 1 -0.000018776 0.000009324 0.000006598 16 6 -0.000129201 -0.000035576 -0.000006310 17 1 -0.000008667 -0.000000084 -0.000009677 18 1 0.000009428 -0.000000636 -0.000009643 19 8 0.000242679 0.000072842 0.000129547 20 8 -0.000297840 0.000019057 0.000076818 21 6 -0.000067460 0.000007713 0.000074794 22 1 0.000036010 0.000016865 -0.000028501 23 1 -0.000021478 -0.000032388 0.000022216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434637 RMS 0.000102969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292942 RMS 0.000038481 Search for a saddle point. Step number 8 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00029 0.00238 0.00365 0.00450 Eigenvalues --- 0.01344 0.01443 0.01500 0.01601 0.02303 Eigenvalues --- 0.02375 0.02529 0.02834 0.03217 0.03509 Eigenvalues --- 0.03609 0.04080 0.04363 0.04648 0.05188 Eigenvalues --- 0.05191 0.05475 0.07202 0.07206 0.07503 Eigenvalues --- 0.07549 0.07943 0.08524 0.09193 0.09445 Eigenvalues --- 0.09541 0.10108 0.10657 0.10962 0.11803 Eigenvalues --- 0.11867 0.12636 0.14565 0.18602 0.18983 Eigenvalues --- 0.23133 0.25513 0.25790 0.25892 0.28657 Eigenvalues --- 0.29188 0.29886 0.30412 0.31511 0.31911 Eigenvalues --- 0.31971 0.32743 0.33964 0.35266 0.35275 Eigenvalues --- 0.35972 0.36064 0.37276 0.38792 0.39085 Eigenvalues --- 0.41524 0.41596 0.43836 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.56412 -0.55962 0.17509 -0.17398 -0.15650 D63 R13 D33 D3 D46 1 0.15571 0.12386 -0.11840 0.11679 0.11257 RFO step: Lambda0=5.399269469D-10 Lambda=-7.43468241D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00286182 RMS(Int)= 0.00001046 Iteration 2 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61371 -0.00007 0.00000 -0.00111 -0.00111 2.61260 R2 2.66723 0.00001 0.00000 0.00005 0.00005 2.66728 R3 2.05427 0.00000 0.00000 0.00007 0.00007 2.05434 R4 4.33828 -0.00004 0.00000 0.01509 0.01509 4.35337 R5 2.05779 0.00000 0.00000 -0.00010 -0.00010 2.05769 R6 2.86280 -0.00006 0.00000 -0.00074 -0.00074 2.86206 R7 2.61245 0.00006 0.00000 0.00108 0.00108 2.61353 R8 4.36004 0.00000 0.00000 -0.01559 -0.01559 4.34446 R9 2.05775 0.00000 0.00000 0.00010 0.00010 2.05784 R10 2.86173 0.00005 0.00000 0.00068 0.00068 2.86241 R11 2.05434 0.00000 0.00000 -0.00010 -0.00010 2.05424 R12 2.04378 -0.00001 0.00000 -0.00037 -0.00037 2.04340 R13 2.61414 -0.00004 0.00000 0.00004 0.00004 2.61419 R14 2.63312 -0.00007 0.00000 -0.00159 -0.00159 2.63153 R15 2.04325 0.00002 0.00000 0.00039 0.00039 2.04364 R16 2.62996 0.00029 0.00000 0.00286 0.00286 2.63282 R17 2.07566 -0.00002 0.00000 0.00002 0.00002 2.07568 R18 2.07638 -0.00001 0.00000 -0.00020 -0.00020 2.07618 R19 2.94354 0.00002 0.00000 -0.00002 -0.00001 2.94353 R20 2.07543 0.00001 0.00000 -0.00006 -0.00006 2.07537 R21 2.07620 0.00001 0.00000 0.00020 0.00020 2.07640 R22 2.68423 0.00003 0.00000 0.00072 0.00072 2.68495 R23 2.68495 0.00000 0.00000 -0.00082 -0.00083 2.68412 R24 2.08719 -0.00001 0.00000 -0.00008 -0.00008 2.08712 R25 2.06661 0.00003 0.00000 0.00006 0.00006 2.06667 A1 2.06815 0.00003 0.00000 0.00085 0.00085 2.06900 A2 2.09714 -0.00001 0.00000 -0.00015 -0.00015 2.09699 A3 2.09049 -0.00002 0.00000 -0.00030 -0.00030 2.09019 A4 1.70174 -0.00001 0.00000 -0.00328 -0.00328 1.69846 A5 2.07676 -0.00001 0.00000 0.00075 0.00075 2.07751 A6 2.10414 0.00003 0.00000 0.00065 0.00064 2.10478 A7 1.73614 -0.00002 0.00000 -0.00127 -0.00127 1.73487 A8 1.64655 0.00000 0.00000 -0.00126 -0.00126 1.64529 A9 2.02337 0.00000 0.00000 0.00106 0.00106 2.02443 A10 1.69640 -0.00002 0.00000 0.00271 0.00272 1.69912 A11 2.07735 -0.00001 0.00000 -0.00080 -0.00081 2.07654 A12 2.10769 -0.00002 0.00000 -0.00047 -0.00048 2.10722 A13 1.73581 0.00005 0.00000 0.00161 0.00161 1.73742 A14 1.64086 -0.00001 0.00000 0.00132 0.00132 1.64218 A15 2.02399 0.00002 0.00000 -0.00104 -0.00104 2.02295 A16 2.06967 -0.00002 0.00000 -0.00082 -0.00082 2.06885 A17 2.09010 0.00002 0.00000 0.00020 0.00020 2.09030 A18 2.09638 0.00000 0.00000 -0.00002 -0.00003 2.09635 A19 1.54948 -0.00001 0.00000 -0.00425 -0.00423 1.54525 A20 1.87111 0.00000 0.00000 -0.00400 -0.00400 1.86711 A21 1.78678 -0.00009 0.00000 -0.00347 -0.00347 1.78332 A22 2.21854 0.00002 0.00000 0.00336 0.00333 2.22187 A23 2.03090 0.00001 0.00000 0.00169 0.00166 2.03256 A24 1.90115 0.00002 0.00000 0.00137 0.00135 1.90251 A25 1.86553 0.00002 0.00000 0.00405 0.00405 1.86958 A26 1.54116 0.00004 0.00000 0.00503 0.00504 1.54620 A27 1.78590 0.00002 0.00000 0.00211 0.00211 1.78801 A28 2.22310 -0.00003 0.00000 -0.00303 -0.00306 2.22004 A29 1.90258 -0.00005 0.00000 -0.00166 -0.00167 1.90091 A30 2.03319 0.00004 0.00000 -0.00133 -0.00136 2.03183 A31 1.92259 0.00000 0.00000 -0.00060 -0.00060 1.92199 A32 1.88673 0.00000 0.00000 0.00028 0.00028 1.88701 A33 1.96905 -0.00002 0.00000 -0.00016 -0.00016 1.96889 A34 1.83775 0.00000 0.00000 0.00021 0.00021 1.83796 A35 1.93694 0.00000 0.00000 -0.00019 -0.00019 1.93675 A36 1.90534 0.00002 0.00000 0.00052 0.00052 1.90586 A37 1.96924 0.00002 0.00000 0.00020 0.00020 1.96944 A38 1.92306 0.00000 0.00000 0.00055 0.00055 1.92361 A39 1.88516 -0.00001 0.00000 -0.00029 -0.00029 1.88486 A40 1.93651 0.00000 0.00000 0.00011 0.00011 1.93663 A41 1.90574 -0.00001 0.00000 -0.00043 -0.00044 1.90531 A42 1.83872 0.00000 0.00000 -0.00019 -0.00019 1.83853 A43 1.84816 0.00009 0.00000 -0.00048 -0.00048 1.84768 A44 1.84776 -0.00001 0.00000 0.00054 0.00054 1.84830 A45 1.87309 -0.00004 0.00000 -0.00016 -0.00017 1.87292 A46 1.91807 -0.00001 0.00000 -0.00039 -0.00039 1.91768 A47 1.91276 0.00001 0.00000 -0.00079 -0.00079 1.91197 A48 1.91813 -0.00001 0.00000 -0.00041 -0.00041 1.91773 A49 1.91138 0.00003 0.00000 0.00133 0.00133 1.91271 A50 1.92954 0.00001 0.00000 0.00041 0.00041 1.92995 D1 -1.15259 -0.00003 0.00000 -0.00105 -0.00105 -1.15364 D2 -2.98927 0.00000 0.00000 0.00223 0.00223 -2.98704 D3 0.58539 -0.00004 0.00000 -0.00443 -0.00444 0.58095 D4 1.73913 -0.00003 0.00000 0.00072 0.00072 1.73986 D5 -0.09755 0.00001 0.00000 0.00401 0.00401 -0.09354 D6 -2.80607 -0.00003 0.00000 -0.00266 -0.00266 -2.80873 D7 -0.00182 0.00004 0.00000 0.00662 0.00662 0.00480 D8 2.89244 0.00002 0.00000 0.00374 0.00374 2.89618 D9 -2.89452 0.00003 0.00000 0.00483 0.00483 -2.88969 D10 -0.00026 0.00001 0.00000 0.00195 0.00195 0.00169 D11 -3.04410 0.00002 0.00000 -0.00035 -0.00034 -3.04444 D12 0.99290 0.00000 0.00000 -0.00145 -0.00144 0.99146 D13 -1.00650 0.00002 0.00000 0.00009 0.00008 -1.00642 D14 -0.92929 0.00000 0.00000 -0.00079 -0.00078 -0.93007 D15 3.10771 -0.00002 0.00000 -0.00189 -0.00188 3.10583 D16 1.10831 0.00001 0.00000 -0.00035 -0.00035 1.10795 D17 1.11643 0.00000 0.00000 -0.00020 -0.00019 1.11623 D18 -1.12976 -0.00003 0.00000 -0.00130 -0.00129 -1.13105 D19 -3.12916 0.00000 0.00000 0.00024 0.00023 -3.12892 D20 -0.55989 0.00003 0.00000 -0.00033 -0.00033 -0.56022 D21 -2.73493 0.00002 0.00000 -0.00104 -0.00104 -2.73597 D22 1.54830 0.00002 0.00000 -0.00094 -0.00094 1.54736 D23 1.20908 0.00002 0.00000 -0.00485 -0.00484 1.20424 D24 -0.96596 0.00001 0.00000 -0.00556 -0.00556 -0.97152 D25 -2.96591 0.00001 0.00000 -0.00546 -0.00546 -2.97137 D26 3.00215 -0.00001 0.00000 -0.00673 -0.00673 2.99542 D27 0.82711 -0.00002 0.00000 -0.00745 -0.00745 0.81966 D28 -1.17284 -0.00002 0.00000 -0.00735 -0.00735 -1.18019 D29 1.15149 -0.00004 0.00000 -0.00077 -0.00077 1.15072 D30 -1.74185 -0.00002 0.00000 0.00208 0.00208 -1.73977 D31 2.98470 0.00000 0.00000 0.00255 0.00255 2.98725 D32 0.09135 0.00002 0.00000 0.00541 0.00540 0.09675 D33 -0.57723 -0.00001 0.00000 -0.00392 -0.00392 -0.58115 D34 2.81261 0.00001 0.00000 -0.00107 -0.00107 2.81154 D35 -0.99968 0.00000 0.00000 -0.00165 -0.00166 -1.00133 D36 3.03674 0.00002 0.00000 -0.00110 -0.00110 3.03564 D37 0.99880 -0.00004 0.00000 -0.00105 -0.00104 0.99776 D38 -3.11356 0.00000 0.00000 -0.00195 -0.00195 -3.11551 D39 0.92286 0.00002 0.00000 -0.00139 -0.00140 0.92146 D40 -1.11508 -0.00004 0.00000 -0.00134 -0.00134 -1.11642 D41 1.12461 -0.00002 0.00000 -0.00144 -0.00144 1.12316 D42 -1.12216 0.00000 0.00000 -0.00089 -0.00089 -1.12305 D43 3.12309 -0.00006 0.00000 -0.00083 -0.00083 3.12226 D44 2.71683 -0.00001 0.00000 -0.00163 -0.00163 2.71520 D45 -1.56693 -0.00001 0.00000 -0.00154 -0.00154 -1.56847 D46 0.54172 0.00000 0.00000 -0.00080 -0.00080 0.54092 D47 0.95699 0.00002 0.00000 -0.00556 -0.00556 0.95143 D48 2.95642 0.00002 0.00000 -0.00547 -0.00547 2.95095 D49 -1.21811 0.00003 0.00000 -0.00473 -0.00473 -1.22285 D50 -0.83289 -0.00003 0.00000 -0.00786 -0.00786 -0.84075 D51 1.16654 -0.00003 0.00000 -0.00778 -0.00778 1.15876 D52 -3.00799 -0.00002 0.00000 -0.00704 -0.00704 -3.01503 D53 0.00393 0.00001 0.00000 0.00184 0.00184 0.00577 D54 1.76886 0.00006 0.00000 0.01058 0.01057 1.77943 D55 -1.91434 0.00001 0.00000 -0.00177 -0.00177 -1.91611 D56 -1.77470 0.00002 0.00000 0.00929 0.00931 -1.76539 D57 -0.00976 0.00007 0.00000 0.01803 0.01803 0.00827 D58 2.59022 0.00001 0.00000 0.00568 0.00570 2.59591 D59 1.92523 -0.00009 0.00000 -0.00344 -0.00344 1.92179 D60 -2.59302 -0.00004 0.00000 0.00530 0.00528 -2.58773 D61 0.00697 -0.00010 0.00000 -0.00706 -0.00705 -0.00009 D62 2.15452 0.00004 0.00000 0.00066 0.00066 2.15518 D63 -2.47339 -0.00002 0.00000 -0.00556 -0.00555 -2.47894 D64 0.17721 0.00008 0.00000 0.00626 0.00626 0.18347 D65 -2.15930 0.00006 0.00000 -0.00019 -0.00019 -2.15949 D66 -0.18813 0.00007 0.00000 0.00472 0.00472 -0.18342 D67 2.47800 0.00000 0.00000 -0.00670 -0.00671 2.47130 D68 0.01084 -0.00002 0.00000 0.00252 0.00252 0.01336 D69 2.17851 -0.00001 0.00000 0.00348 0.00348 2.18199 D70 -2.08557 -0.00001 0.00000 0.00306 0.00306 -2.08251 D71 -2.15640 -0.00001 0.00000 0.00358 0.00358 -2.15282 D72 0.01127 0.00000 0.00000 0.00454 0.00454 0.01581 D73 2.03038 0.00000 0.00000 0.00412 0.00412 2.03450 D74 2.10885 -0.00002 0.00000 0.00313 0.00313 2.11198 D75 -2.00667 -0.00001 0.00000 0.00409 0.00409 -2.00258 D76 0.01243 -0.00001 0.00000 0.00367 0.00367 0.01610 D77 -0.29205 -0.00004 0.00000 -0.00331 -0.00331 -0.29536 D78 1.79322 -0.00008 0.00000 -0.00412 -0.00412 1.78910 D79 -2.36626 -0.00006 0.00000 -0.00437 -0.00437 -2.37062 D80 0.29620 -0.00004 0.00000 -0.00080 -0.00080 0.29540 D81 -1.78903 0.00000 0.00000 0.00000 0.00000 -1.78903 D82 2.37130 -0.00003 0.00000 -0.00111 -0.00111 2.37019 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.010906 0.001800 NO RMS Displacement 0.002862 0.001200 NO Predicted change in Energy=-3.725576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782535 -0.706688 1.528379 2 6 0 1.106368 -1.367010 0.357699 3 6 0 1.108627 1.365790 0.358521 4 6 0 0.786531 0.704769 1.529866 5 1 0 0.313222 -1.245821 2.347458 6 1 0 0.321713 1.244896 2.350783 7 6 0 -0.716467 -0.687465 -0.876211 8 1 0 -0.384709 -1.338515 -1.673287 9 6 0 -0.716326 0.695884 -0.868720 10 1 0 -0.390517 1.353983 -1.662626 11 1 0 0.974039 2.445212 0.307771 12 1 0 0.966065 -2.445435 0.303109 13 6 0 2.112712 0.777755 -0.611226 14 1 0 1.932505 1.165328 -1.623055 15 1 0 3.110643 1.144109 -0.333768 16 6 0 2.118576 -0.779865 -0.603821 17 1 0 1.957334 -1.178151 -1.614511 18 1 0 3.114897 -1.135446 -0.306787 19 8 0 -1.781050 -1.145041 -0.103899 20 8 0 -1.781991 1.143405 -0.090796 21 6 0 -2.578393 -0.002428 0.174300 22 1 0 -3.470008 0.000980 -0.477489 23 1 0 -2.872310 -0.008981 1.227680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382529 0.000000 3 C 2.402097 2.732801 0.000000 4 C 1.411464 2.401779 1.383020 0.000000 5 H 1.087111 2.145440 3.377729 2.167321 0.000000 6 H 2.167345 3.377887 2.145451 1.087059 2.490734 7 C 2.833625 2.303702 3.011874 3.160147 3.429878 8 H 3.465881 2.519728 3.697507 3.975803 4.081923 9 C 3.155927 3.013610 2.298987 2.830525 3.895380 10 H 3.975541 3.704886 2.516466 3.463946 4.830632 11 H 3.385415 3.814845 1.088964 2.134905 4.268575 12 H 2.134998 1.088883 3.814293 3.385404 2.458586 13 C 2.924184 2.559601 1.514722 2.519595 4.010840 14 H 3.841668 3.319431 2.155365 3.386190 4.919420 15 H 3.509007 3.286482 2.129901 3.011254 4.552616 16 C 2.517268 1.514537 2.559284 2.920805 3.490912 17 H 3.388243 2.156252 3.329384 3.847503 4.290092 18 H 2.998597 2.128227 3.274742 3.490126 3.860905 19 O 3.070579 2.932495 3.855948 3.561384 3.225722 20 O 3.552657 3.853045 2.933771 3.068591 4.005422 21 C 3.691253 3.933597 3.937013 3.695998 3.824928 22 H 4.754832 4.848934 4.850311 4.758457 4.883407 23 H 3.732976 4.293133 4.300382 3.740036 3.596010 6 7 8 9 10 6 H 0.000000 7 C 3.901965 0.000000 8 H 4.833858 1.081323 0.000000 9 C 3.426972 1.383369 2.212708 0.000000 10 H 4.077575 2.211832 2.692525 1.081449 0.000000 11 H 2.457679 3.751438 4.481895 2.702150 2.633488 12 H 4.269275 2.704102 2.637424 3.751201 4.487762 13 C 3.492763 3.197083 3.441465 2.841912 2.775543 14 H 4.288632 3.317780 3.411925 2.793869 2.331006 15 H 3.872352 4.277345 4.491684 3.890086 3.750738 16 C 4.007251 2.849597 2.778900 3.206973 3.459758 17 H 4.926457 2.816925 2.348262 3.349129 3.453465 18 H 4.531069 3.899267 3.762420 4.283434 4.508158 19 O 4.019810 1.392544 2.109545 2.259998 3.257043 20 O 3.224466 2.259271 3.258313 1.393227 2.109784 21 C 3.834515 2.244910 3.164010 2.245624 3.162428 22 H 4.891175 2.866169 3.569769 2.866831 3.566291 23 H 3.610450 3.087775 4.046162 3.088688 4.046088 11 12 13 14 15 11 H 0.000000 12 H 4.890657 0.000000 13 C 2.218456 3.541153 0.000000 14 H 2.506959 4.204964 1.098401 0.000000 15 H 2.582541 4.229617 1.098665 1.746631 0.000000 16 C 3.541481 2.219218 1.557649 2.203914 2.181468 17 H 4.217914 2.503176 2.203700 2.343627 2.891941 18 H 4.216879 2.589503 2.181145 2.902443 2.279719 19 O 4.544217 3.066484 4.372174 4.629916 5.405711 20 O 3.073965 4.537263 3.946297 4.018180 4.898664 21 C 4.316079 4.306746 4.819980 4.994231 5.825617 22 H 5.132296 5.125722 5.638087 5.644039 6.680747 23 H 4.654428 4.639425 5.371310 5.708934 6.289949 16 17 18 19 20 16 C 0.000000 17 H 1.098238 0.000000 18 H 1.098783 1.746975 0.000000 19 O 3.948462 4.032190 4.900159 0.000000 20 O 4.379108 4.657669 5.405491 2.288484 0.000000 21 C 4.824044 5.015475 5.824837 1.420815 1.420376 22 H 5.644285 5.669146 6.684429 2.074973 2.074625 23 H 5.371927 5.724549 6.282528 2.062664 2.062806 21 22 23 21 C 0.000000 22 H 1.104454 0.000000 23 H 1.093635 1.806915 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811993 -0.703494 1.467707 2 6 0 1.101901 -1.366238 0.289526 3 6 0 1.103945 1.366558 0.284610 4 6 0 0.815908 0.707963 1.466148 5 1 0 0.366604 -1.240937 2.301129 6 1 0 0.374972 1.249781 2.299038 7 6 0 -0.755907 -0.689305 -0.892573 8 1 0 -0.447277 -1.342000 -1.697555 9 6 0 -0.755669 0.694056 -0.887960 10 1 0 -0.453008 1.350514 -1.692318 11 1 0 0.967853 2.445869 0.235533 12 1 0 0.960171 -2.444778 0.241253 13 6 0 2.079624 0.776537 -0.712539 14 1 0 1.870204 1.162003 -1.719537 15 1 0 3.085128 1.143493 -0.464811 16 6 0 2.085834 -0.781064 -0.702074 17 1 0 1.895472 -1.181453 -1.706852 18 1 0 3.090358 -1.136001 -0.433234 19 8 0 -1.797676 -1.145304 -0.088856 20 8 0 -1.798436 1.143164 -0.080481 21 6 0 -2.586741 -0.002138 0.209909 22 1 0 -3.496829 -0.000107 -0.415835 23 1 0 -2.850078 -0.006510 1.271357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529204 0.9988490 0.9273236 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1002875524 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001500 0.000137 -0.000770 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490583525 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032751 0.000031255 0.000106818 2 6 -0.000037530 -0.000020414 -0.000097824 3 6 0.000044807 -0.000017587 0.000123877 4 6 0.000006447 0.000033470 -0.000132700 5 1 0.000000812 0.000007028 -0.000005847 6 1 0.000003851 0.000005633 0.000008713 7 6 0.000180467 0.000017502 0.000099876 8 1 -0.000052996 0.000021296 -0.000038051 9 6 -0.000388853 -0.000027176 -0.000054623 10 1 0.000053387 0.000009148 0.000036205 11 1 -0.000044005 -0.000010154 -0.000018548 12 1 0.000043976 -0.000012439 0.000028490 13 6 -0.000058881 -0.000005129 -0.000010197 14 1 0.000035846 0.000004098 -0.000001436 15 1 0.000003735 -0.000007552 0.000037215 16 6 0.000062040 -0.000007154 0.000010757 17 1 -0.000039644 0.000004062 -0.000004678 18 1 -0.000002107 -0.000009248 -0.000043717 19 8 -0.000047783 0.000048701 0.000034331 20 8 0.000279705 0.000026431 0.000022980 21 6 0.000022029 -0.000095488 -0.000108515 22 1 -0.000037346 -0.000029470 0.000015410 23 1 0.000004792 0.000033187 -0.000008539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388853 RMS 0.000075936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200572 RMS 0.000026880 Search for a saddle point. Step number 9 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00012 0.00330 0.00386 0.00522 Eigenvalues --- 0.01346 0.01443 0.01499 0.01602 0.02304 Eigenvalues --- 0.02387 0.02530 0.02834 0.03217 0.03541 Eigenvalues --- 0.03625 0.04080 0.04363 0.04650 0.05188 Eigenvalues --- 0.05191 0.05476 0.07202 0.07203 0.07504 Eigenvalues --- 0.07547 0.07947 0.08524 0.09195 0.09472 Eigenvalues --- 0.09547 0.10132 0.10658 0.10968 0.11803 Eigenvalues --- 0.11867 0.12644 0.14569 0.18601 0.18983 Eigenvalues --- 0.23132 0.25514 0.25812 0.25893 0.28658 Eigenvalues --- 0.29233 0.29886 0.30412 0.31511 0.31911 Eigenvalues --- 0.31974 0.32748 0.33970 0.35266 0.35275 Eigenvalues --- 0.35974 0.36065 0.37318 0.38792 0.39093 Eigenvalues --- 0.41565 0.41597 0.43837 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56189 0.56158 0.17528 -0.17393 -0.15648 D67 R13 D33 D3 D46 1 0.15565 -0.12384 0.11791 -0.11733 -0.11326 RFO step: Lambda0=9.208573900D-09 Lambda=-7.94181248D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01617876 RMS(Int)= 0.00015282 Iteration 2 RMS(Cart)= 0.00019668 RMS(Int)= 0.00004109 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61260 0.00008 0.00000 0.00005 0.00006 2.61266 R2 2.66728 0.00000 0.00000 0.00005 0.00006 2.66734 R3 2.05434 -0.00001 0.00000 0.00002 0.00002 2.05437 R4 4.35337 -0.00001 0.00000 0.00404 0.00404 4.35740 R5 2.05769 0.00001 0.00000 0.00011 0.00011 2.05780 R6 2.86206 0.00001 0.00000 -0.00004 -0.00004 2.86203 R7 2.61353 -0.00010 0.00000 0.00001 0.00002 2.61354 R8 4.34446 0.00001 0.00000 -0.00112 -0.00112 4.34333 R9 2.05784 0.00000 0.00000 -0.00013 -0.00013 2.05772 R10 2.86241 0.00000 0.00000 0.00006 0.00007 2.86248 R11 2.05424 0.00001 0.00000 0.00005 0.00005 2.05429 R12 2.04340 0.00000 0.00000 -0.00001 -0.00001 2.04340 R13 2.61419 -0.00003 0.00000 -0.00004 -0.00008 2.61411 R14 2.63153 0.00000 0.00000 -0.00169 -0.00170 2.62983 R15 2.04364 0.00000 0.00000 -0.00012 -0.00012 2.04353 R16 2.63282 -0.00020 0.00000 0.00055 0.00053 2.63335 R17 2.07568 0.00000 0.00000 -0.00034 -0.00034 2.07534 R18 2.07618 0.00001 0.00000 0.00008 0.00008 2.07626 R19 2.94353 0.00000 0.00000 -0.00005 -0.00004 2.94349 R20 2.07537 0.00001 0.00000 0.00037 0.00037 2.07574 R21 2.07640 -0.00001 0.00000 -0.00009 -0.00009 2.07631 R22 2.68495 -0.00007 0.00000 0.00160 0.00164 2.68659 R23 2.68412 0.00005 0.00000 -0.00111 -0.00109 2.68303 R24 2.08712 0.00002 0.00000 -0.00026 -0.00026 2.08685 R25 2.06667 -0.00001 0.00000 0.00015 0.00015 2.06682 A1 2.06900 -0.00003 0.00000 0.00072 0.00068 2.06967 A2 2.09699 0.00002 0.00000 -0.00099 -0.00096 2.09603 A3 2.09019 0.00001 0.00000 -0.00014 -0.00012 2.09008 A4 1.69846 -0.00002 0.00000 -0.00152 -0.00149 1.69697 A5 2.07751 0.00000 0.00000 -0.00057 -0.00057 2.07694 A6 2.10478 0.00000 0.00000 0.00376 0.00369 2.10847 A7 1.73487 0.00002 0.00000 0.00306 0.00308 1.73795 A8 1.64529 0.00001 0.00000 -0.00562 -0.00566 1.63963 A9 2.02443 -0.00001 0.00000 -0.00146 -0.00140 2.02303 A10 1.69912 0.00000 0.00000 0.00314 0.00317 1.70229 A11 2.07654 -0.00001 0.00000 0.00094 0.00094 2.07748 A12 2.10722 0.00001 0.00000 -0.00406 -0.00412 2.10309 A13 1.73742 -0.00001 0.00000 -0.00382 -0.00379 1.73362 A14 1.64218 0.00000 0.00000 0.00486 0.00481 1.64699 A15 2.02295 0.00000 0.00000 0.00130 0.00136 2.02431 A16 2.06885 0.00003 0.00000 -0.00069 -0.00074 2.06811 A17 2.09030 -0.00001 0.00000 0.00024 0.00026 2.09056 A18 2.09635 -0.00001 0.00000 0.00114 0.00116 2.09751 A19 1.54525 0.00002 0.00000 -0.00440 -0.00436 1.54089 A20 1.86711 0.00002 0.00000 -0.00105 -0.00115 1.86596 A21 1.78332 -0.00001 0.00000 0.00726 0.00732 1.79064 A22 2.22187 -0.00001 0.00000 -0.00023 -0.00025 2.22162 A23 2.03256 0.00001 0.00000 -0.00045 -0.00043 2.03212 A24 1.90251 -0.00001 0.00000 0.00021 0.00021 1.90272 A25 1.86958 -0.00002 0.00000 0.00098 0.00089 1.87047 A26 1.54620 0.00000 0.00000 0.00262 0.00265 1.54886 A27 1.78801 -0.00006 0.00000 -0.00295 -0.00289 1.78512 A28 2.22004 0.00000 0.00000 0.00002 0.00001 2.22004 A29 1.90091 0.00005 0.00000 0.00072 0.00072 1.90163 A30 2.03183 -0.00001 0.00000 -0.00141 -0.00140 2.03042 A31 1.92199 0.00000 0.00000 0.00160 0.00167 1.92366 A32 1.88701 -0.00001 0.00000 -0.00239 -0.00232 1.88469 A33 1.96889 0.00002 0.00000 0.00052 0.00029 1.96918 A34 1.83796 0.00000 0.00000 0.00097 0.00094 1.83890 A35 1.93675 -0.00001 0.00000 -0.00028 -0.00022 1.93653 A36 1.90586 -0.00001 0.00000 -0.00048 -0.00041 1.90545 A37 1.96944 -0.00003 0.00000 -0.00020 -0.00042 1.96902 A38 1.92361 0.00000 0.00000 -0.00148 -0.00141 1.92219 A39 1.88486 0.00002 0.00000 0.00213 0.00220 1.88706 A40 1.93663 0.00001 0.00000 0.00035 0.00040 1.93703 A41 1.90531 0.00001 0.00000 0.00019 0.00026 1.90557 A42 1.83853 -0.00001 0.00000 -0.00096 -0.00100 1.83753 A43 1.84768 -0.00003 0.00000 0.00101 0.00097 1.84865 A44 1.84830 -0.00002 0.00000 0.00142 0.00135 1.84965 A45 1.87292 0.00001 0.00000 0.00094 0.00092 1.87385 A46 1.91768 0.00001 0.00000 0.00007 0.00008 1.91776 A47 1.91197 0.00000 0.00000 -0.00113 -0.00113 1.91084 A48 1.91773 0.00004 0.00000 -0.00054 -0.00053 1.91719 A49 1.91271 -0.00004 0.00000 0.00115 0.00115 1.91386 A50 1.92995 -0.00002 0.00000 -0.00044 -0.00044 1.92951 D1 -1.15364 0.00000 0.00000 0.00460 0.00463 -1.14901 D2 -2.98704 -0.00001 0.00000 0.00208 0.00207 -2.98497 D3 0.58095 0.00000 0.00000 -0.00214 -0.00218 0.57878 D4 1.73986 0.00000 0.00000 0.00278 0.00281 1.74267 D5 -0.09354 -0.00001 0.00000 0.00026 0.00025 -0.09329 D6 -2.80873 0.00000 0.00000 -0.00396 -0.00399 -2.81273 D7 0.00480 -0.00001 0.00000 -0.00998 -0.00997 -0.00518 D8 2.89618 0.00000 0.00000 -0.00678 -0.00678 2.88940 D9 -2.88969 0.00000 0.00000 -0.00804 -0.00804 -2.89773 D10 0.00169 0.00000 0.00000 -0.00484 -0.00484 -0.00315 D11 -3.04444 -0.00001 0.00000 0.01465 0.01465 -3.02979 D12 0.99146 0.00000 0.00000 0.01676 0.01676 1.00822 D13 -1.00642 0.00001 0.00000 0.01377 0.01378 -0.99264 D14 -0.93007 0.00000 0.00000 0.01441 0.01442 -0.91565 D15 3.10583 0.00000 0.00000 0.01651 0.01653 3.12236 D16 1.10795 0.00001 0.00000 0.01353 0.01355 1.12150 D17 1.11623 -0.00001 0.00000 0.01217 0.01223 1.12846 D18 -1.13105 0.00000 0.00000 0.01427 0.01433 -1.11672 D19 -3.12892 0.00001 0.00000 0.01129 0.01135 -3.11757 D20 -0.56022 0.00001 0.00000 0.02818 0.02818 -0.53204 D21 -2.73597 0.00001 0.00000 0.02901 0.02904 -2.70694 D22 1.54736 0.00001 0.00000 0.02975 0.02975 1.57711 D23 1.20424 -0.00001 0.00000 0.02364 0.02360 1.22784 D24 -0.97152 0.00000 0.00000 0.02447 0.02447 -0.94706 D25 -2.97137 -0.00001 0.00000 0.02521 0.02518 -2.94620 D26 2.99542 0.00002 0.00000 0.02392 0.02391 3.01933 D27 0.81966 0.00002 0.00000 0.02475 0.02477 0.84443 D28 -1.18019 0.00002 0.00000 0.02550 0.02548 -1.15471 D29 1.15072 0.00001 0.00000 0.00380 0.00376 1.15449 D30 -1.73977 0.00001 0.00000 0.00073 0.00069 -1.73908 D31 2.98725 -0.00001 0.00000 0.00148 0.00149 2.98874 D32 0.09675 -0.00002 0.00000 -0.00159 -0.00158 0.09517 D33 -0.58115 0.00001 0.00000 -0.00299 -0.00296 -0.58411 D34 2.81154 0.00000 0.00000 -0.00607 -0.00603 2.80551 D35 -1.00133 -0.00001 0.00000 0.01743 0.01743 -0.98391 D36 3.03564 -0.00001 0.00000 0.01622 0.01623 3.05187 D37 0.99776 0.00001 0.00000 0.01731 0.01729 1.01505 D38 -3.11551 0.00000 0.00000 0.01656 0.01654 -3.09897 D39 0.92146 0.00000 0.00000 0.01535 0.01534 0.93680 D40 -1.11642 0.00002 0.00000 0.01643 0.01641 -1.10001 D41 1.12316 -0.00001 0.00000 0.01476 0.01470 1.13787 D42 -1.12305 0.00000 0.00000 0.01355 0.01350 -1.10955 D43 3.12226 0.00002 0.00000 0.01463 0.01457 3.13682 D44 2.71520 0.00001 0.00000 0.03017 0.03014 2.74534 D45 -1.56847 0.00000 0.00000 0.03085 0.03086 -1.53761 D46 0.54092 0.00000 0.00000 0.02894 0.02893 0.56986 D47 0.95143 0.00001 0.00000 0.02423 0.02423 0.97566 D48 2.95095 0.00000 0.00000 0.02491 0.02495 2.97589 D49 -1.22285 0.00000 0.00000 0.02299 0.02302 -1.19982 D50 -0.84075 0.00002 0.00000 0.02579 0.02578 -0.81497 D51 1.15876 0.00002 0.00000 0.02647 0.02649 1.18525 D52 -3.01503 0.00002 0.00000 0.02456 0.02457 -2.99046 D53 0.00577 -0.00001 0.00000 -0.01973 -0.01973 -0.01396 D54 1.77943 -0.00002 0.00000 -0.01539 -0.01542 1.76401 D55 -1.91611 0.00005 0.00000 -0.01713 -0.01714 -1.93325 D56 -1.76539 -0.00004 0.00000 -0.01284 -0.01281 -1.77820 D57 0.00827 -0.00006 0.00000 -0.00850 -0.00850 -0.00023 D58 2.59591 0.00001 0.00000 -0.01023 -0.01022 2.58569 D59 1.92179 -0.00001 0.00000 -0.01180 -0.01177 1.91002 D60 -2.58773 -0.00003 0.00000 -0.00746 -0.00746 -2.59520 D61 -0.00009 0.00004 0.00000 -0.00919 -0.00919 -0.00928 D62 2.15518 0.00001 0.00000 0.00201 0.00195 2.15713 D63 -2.47894 0.00002 0.00000 0.00060 0.00061 -2.47832 D64 0.18347 -0.00001 0.00000 -0.00027 -0.00026 0.18321 D65 -2.15949 -0.00002 0.00000 0.01458 0.01465 -2.14484 D66 -0.18342 -0.00005 0.00000 0.01457 0.01457 -0.16885 D67 2.47130 0.00001 0.00000 0.01347 0.01346 2.48476 D68 0.01336 0.00000 0.00000 -0.03835 -0.03835 -0.02499 D69 2.18199 -0.00001 0.00000 -0.04019 -0.04022 2.14177 D70 -2.08251 -0.00001 0.00000 -0.04105 -0.04104 -2.12355 D71 -2.15282 -0.00001 0.00000 -0.04063 -0.04061 -2.19342 D72 0.01581 -0.00002 0.00000 -0.04247 -0.04247 -0.02666 D73 2.03450 -0.00002 0.00000 -0.04333 -0.04330 1.99120 D74 2.11198 -0.00001 0.00000 -0.04137 -0.04138 2.07060 D75 -2.00258 -0.00002 0.00000 -0.04321 -0.04325 -2.04583 D76 0.01610 -0.00002 0.00000 -0.04407 -0.04407 -0.02797 D77 -0.29536 -0.00002 0.00000 0.00925 0.00924 -0.28612 D78 1.78910 0.00004 0.00000 0.00919 0.00919 1.79828 D79 -2.37062 0.00003 0.00000 0.00796 0.00796 -2.36266 D80 0.29540 0.00005 0.00000 -0.01481 -0.01479 0.28061 D81 -1.78903 0.00001 0.00000 -0.01514 -0.01513 -1.80416 D82 2.37019 0.00003 0.00000 -0.01498 -0.01498 2.35521 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.074635 0.001800 NO RMS Displacement 0.016182 0.001200 NO Predicted change in Energy=-4.112166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789327 -0.708647 1.529295 2 6 0 1.114101 -1.367507 0.358017 3 6 0 1.099849 1.365222 0.358688 4 6 0 0.778637 0.702806 1.529498 5 1 0 0.328093 -1.251768 2.350343 6 1 0 0.306788 1.239062 2.348975 7 6 0 -0.719237 -0.697676 -0.869620 8 1 0 -0.391623 -1.359684 -1.659345 9 6 0 -0.713480 0.685603 -0.879280 10 1 0 -0.379819 1.332441 -1.679074 11 1 0 0.956193 2.443266 0.305011 12 1 0 0.982514 -2.447201 0.305717 13 6 0 2.118369 0.782905 -0.599442 14 1 0 1.963220 1.185786 -1.609246 15 1 0 3.112576 1.137281 -0.294273 16 6 0 2.112693 -0.774641 -0.614142 17 1 0 1.927715 -1.157782 -1.626833 18 1 0 3.112305 -1.141850 -0.343669 19 8 0 -1.784185 -1.141308 -0.091317 20 8 0 -1.783636 1.148056 -0.115889 21 6 0 -2.577998 0.007718 0.174720 22 1 0 -3.475073 0.001694 -0.469277 23 1 0 -2.863331 0.017491 1.230514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382558 0.000000 3 C 2.401598 2.732766 0.000000 4 C 1.411493 2.402311 1.383028 0.000000 5 H 1.087124 2.144894 3.378007 2.167288 0.000000 6 H 2.167554 3.377850 2.146183 1.087085 2.490922 7 C 2.833846 2.305839 3.012203 3.156065 3.431047 8 H 3.462069 2.517343 3.704330 3.973927 4.075198 9 C 3.162846 3.014335 2.298393 2.833535 3.907525 10 H 3.978263 3.697466 2.518525 3.468918 4.838955 11 H 3.385450 3.814411 1.088897 2.135438 4.269797 12 H 2.134722 1.088940 3.814596 3.385521 2.457199 13 C 2.919349 2.559209 1.514757 2.516681 4.005773 14 H 3.849330 3.333231 2.156472 3.389428 4.928860 15 H 3.482863 3.270068 2.128235 2.993690 4.522709 16 C 2.519915 1.514519 2.559544 2.925363 3.492938 17 H 3.385084 2.155361 3.315600 3.839869 4.287838 18 H 3.015275 2.129813 3.290698 3.515327 3.875774 19 O 3.071896 2.941620 3.847447 3.549063 3.230422 20 O 3.574089 3.866461 2.930337 3.077464 4.037431 21 C 3.699585 3.944165 3.924694 3.685860 3.842526 22 H 4.762771 4.860005 4.845065 4.751916 4.897499 23 H 3.736102 4.301097 4.275892 3.717926 3.612508 6 7 8 9 10 6 H 0.000000 7 C 3.893975 0.000000 8 H 4.827825 1.081319 0.000000 9 C 3.430583 1.383325 2.212531 0.000000 10 H 4.087215 2.211741 2.692224 1.081388 0.000000 11 H 2.459598 3.748646 4.487509 2.698099 2.637320 12 H 4.268495 2.708913 2.632948 3.754341 4.481188 13 C 3.490425 3.212028 3.466142 2.847305 2.776425 14 H 4.291167 3.360067 3.468028 2.819177 2.348662 15 H 3.856108 4.287293 4.514163 3.896788 3.761992 16 C 4.012026 2.844472 2.776027 3.192157 3.433146 17 H 4.917247 2.791312 2.328336 3.306481 3.395387 18 H 4.559605 3.892895 3.749129 4.273535 4.483342 19 O 3.999169 1.391646 2.108466 2.259402 3.257706 20 O 3.233220 2.260041 3.257102 1.393507 2.109087 21 C 3.816489 2.245711 3.164461 2.246524 3.165980 22 H 4.876074 2.871241 3.574532 2.874409 3.579818 23 H 3.576709 3.085315 4.044408 3.085363 4.045075 11 12 13 14 15 11 H 0.000000 12 H 4.890538 0.000000 13 C 2.219343 3.541619 0.000000 14 H 2.501947 4.222258 1.098220 0.000000 15 H 2.591279 4.212560 1.098708 1.747148 0.000000 16 C 3.540800 2.218310 1.557626 2.203599 2.181176 17 H 4.200408 2.508138 2.204121 2.343903 2.906360 18 H 4.233517 2.581018 2.181287 2.887901 2.279666 19 O 4.529450 3.085063 4.380720 4.665031 5.404759 20 O 3.059639 4.555788 3.948772 4.033667 4.899473 21 C 4.294110 4.326780 4.822458 5.019266 5.820524 22 H 5.118293 5.144685 5.649232 5.681253 6.687100 23 H 4.618409 4.660523 5.362082 5.720554 6.268203 16 17 18 19 20 16 C 0.000000 17 H 1.098434 0.000000 18 H 1.098737 1.746430 0.000000 19 O 3.948853 4.016998 4.902988 0.000000 20 O 4.373374 4.623199 5.409787 2.289495 0.000000 21 C 4.820473 4.990534 5.828360 1.421680 1.419801 22 H 5.643298 5.645745 6.687079 2.075671 2.073641 23 H 5.365728 5.700861 6.287316 2.062670 2.063182 21 22 23 21 C 0.000000 22 H 1.104316 0.000000 23 H 1.093715 1.806591 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822447 -0.720269 1.460809 2 6 0 1.113038 -1.368182 0.274541 3 6 0 1.093594 1.364400 0.299641 4 6 0 0.809071 0.691102 1.473730 5 1 0 0.387199 -1.271531 2.290573 6 1 0 0.361106 1.219164 2.311723 7 6 0 -0.757734 -0.691657 -0.891400 8 1 0 -0.452801 -1.346039 -1.696416 9 6 0 -0.754913 0.691663 -0.889080 10 1 0 -0.446738 1.346175 -1.692848 11 1 0 0.946327 2.442556 0.259785 12 1 0 0.981997 -2.447662 0.216747 13 6 0 2.083891 0.792676 -0.693803 14 1 0 1.897617 1.204010 -1.694900 15 1 0 3.086164 1.146537 -0.415611 16 6 0 2.080750 -0.764692 -0.722004 17 1 0 1.866073 -1.139388 -1.731991 18 1 0 3.088757 -1.132072 -0.484991 19 8 0 -1.797898 -1.144373 -0.085307 20 8 0 -1.802462 1.145113 -0.089777 21 6 0 -2.585527 0.000561 0.214595 22 1 0 -3.501587 -0.001796 -0.402124 23 1 0 -2.838936 0.000506 1.278548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518375 0.9982156 0.9269155 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9909218492 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004427 -0.000276 -0.000951 Ang= -0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577072 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080300 0.000027361 0.000115066 2 6 0.000029057 -0.000083563 -0.000023646 3 6 -0.000041249 -0.000051833 0.000104476 4 6 0.000044685 0.000064509 -0.000168736 5 1 -0.000020862 0.000003735 -0.000018913 6 1 -0.000019600 -0.000004240 -0.000003872 7 6 0.000281526 0.000080973 -0.000221712 8 1 0.000081812 0.000014326 0.000010091 9 6 -0.000443903 -0.000065062 -0.000002898 10 1 -0.000044025 -0.000020420 -0.000023794 11 1 0.000023963 -0.000000060 0.000038155 12 1 -0.000007642 -0.000008055 0.000011471 13 6 -0.000070614 0.000008259 -0.000006810 14 1 -0.000024398 -0.000028842 -0.000001204 15 1 0.000012373 0.000023666 -0.000013541 16 6 0.000051180 0.000001426 -0.000016788 17 1 0.000011778 -0.000016094 -0.000006810 18 1 -0.000011859 0.000018324 0.000008863 19 8 -0.000268922 0.000359571 0.000168260 20 8 0.000677742 0.000208496 0.000142660 21 6 -0.000093157 -0.000510382 -0.000097137 22 1 -0.000069461 -0.000095497 0.000002953 23 1 -0.000018125 0.000073403 0.000003867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677742 RMS 0.000147006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348749 RMS 0.000060272 Search for a saddle point. Step number 10 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00065 0.00343 0.00380 0.00525 Eigenvalues --- 0.01346 0.01445 0.01497 0.01604 0.02304 Eigenvalues --- 0.02408 0.02532 0.02838 0.03216 0.03547 Eigenvalues --- 0.03632 0.04080 0.04363 0.04654 0.05188 Eigenvalues --- 0.05192 0.05476 0.07199 0.07212 0.07505 Eigenvalues --- 0.07549 0.07950 0.08525 0.09193 0.09519 Eigenvalues --- 0.09589 0.10150 0.10658 0.10984 0.11803 Eigenvalues --- 0.11868 0.12665 0.14571 0.18605 0.18984 Eigenvalues --- 0.23185 0.25514 0.25850 0.25893 0.28657 Eigenvalues --- 0.29319 0.29887 0.30412 0.31512 0.31911 Eigenvalues --- 0.31990 0.32750 0.33973 0.35266 0.35275 Eigenvalues --- 0.35974 0.36065 0.37370 0.38793 0.39103 Eigenvalues --- 0.41567 0.41608 0.43837 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56268 0.56097 -0.17472 0.17430 0.15687 D63 R13 D33 D3 D46 1 -0.15604 -0.12383 0.11771 -0.11728 -0.11257 RFO step: Lambda0=4.738086128D-08 Lambda=-1.82488885D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01114648 RMS(Int)= 0.00007215 Iteration 2 RMS(Cart)= 0.00009488 RMS(Int)= 0.00001986 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61266 0.00008 0.00000 0.00042 0.00042 2.61308 R2 2.66734 0.00000 0.00000 -0.00009 -0.00008 2.66725 R3 2.05437 -0.00001 0.00000 -0.00007 -0.00007 2.05429 R4 4.35740 -0.00002 0.00000 -0.00893 -0.00893 4.34848 R5 2.05780 0.00001 0.00000 -0.00003 -0.00003 2.05777 R6 2.86203 0.00002 0.00000 0.00025 0.00025 2.86228 R7 2.61354 -0.00014 0.00000 -0.00049 -0.00049 2.61306 R8 4.34333 -0.00003 0.00000 0.00569 0.00569 4.34902 R9 2.05772 -0.00001 0.00000 0.00005 0.00005 2.05777 R10 2.86248 -0.00001 0.00000 -0.00025 -0.00026 2.86222 R11 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R12 2.04340 0.00001 0.00000 0.00013 0.00013 2.04353 R13 2.61411 -0.00013 0.00000 0.00009 0.00007 2.61417 R14 2.62983 0.00016 0.00000 0.00232 0.00232 2.63215 R15 2.04353 -0.00001 0.00000 0.00000 0.00000 2.04353 R16 2.63335 -0.00025 0.00000 -0.00143 -0.00144 2.63191 R17 2.07534 -0.00001 0.00000 0.00020 0.00020 2.07553 R18 2.07626 0.00002 0.00000 0.00003 0.00003 2.07629 R19 2.94349 0.00002 0.00000 0.00004 0.00004 2.94353 R20 2.07574 0.00001 0.00000 -0.00022 -0.00022 2.07552 R21 2.07631 -0.00001 0.00000 -0.00003 -0.00003 2.07629 R22 2.68659 -0.00031 0.00000 -0.00236 -0.00234 2.68424 R23 2.68303 0.00035 0.00000 0.00175 0.00175 2.68479 R24 2.08685 0.00006 0.00000 0.00033 0.00033 2.08719 R25 2.06682 0.00001 0.00000 -0.00019 -0.00019 2.06663 A1 2.06967 -0.00004 0.00000 -0.00078 -0.00080 2.06887 A2 2.09603 0.00002 0.00000 0.00069 0.00070 2.09673 A3 2.09008 0.00002 0.00000 0.00019 0.00020 2.09028 A4 1.69697 -0.00005 0.00000 0.00187 0.00188 1.69885 A5 2.07694 -0.00001 0.00000 0.00009 0.00009 2.07703 A6 2.10847 0.00001 0.00000 -0.00256 -0.00259 2.10588 A7 1.73795 0.00003 0.00000 -0.00184 -0.00183 1.73612 A8 1.63963 0.00000 0.00000 0.00437 0.00435 1.64398 A9 2.02303 0.00001 0.00000 0.00064 0.00066 2.02369 A10 1.70229 -0.00002 0.00000 -0.00362 -0.00361 1.69867 A11 2.07748 -0.00002 0.00000 -0.00050 -0.00049 2.07698 A12 2.10309 0.00002 0.00000 0.00305 0.00302 2.10611 A13 1.73362 0.00001 0.00000 0.00251 0.00252 1.73614 A14 1.64699 0.00001 0.00000 -0.00337 -0.00338 1.64361 A15 2.02431 0.00001 0.00000 -0.00061 -0.00059 2.02371 A16 2.06811 0.00004 0.00000 0.00090 0.00088 2.06899 A17 2.09056 -0.00002 0.00000 -0.00035 -0.00033 2.09023 A18 2.09751 -0.00002 0.00000 -0.00088 -0.00087 2.09665 A19 1.54089 0.00000 0.00000 0.00488 0.00490 1.54579 A20 1.86596 0.00005 0.00000 0.00252 0.00247 1.86842 A21 1.79064 -0.00005 0.00000 -0.00497 -0.00493 1.78570 A22 2.22162 0.00002 0.00000 -0.00063 -0.00064 2.22097 A23 2.03212 0.00007 0.00000 0.00007 0.00008 2.03220 A24 1.90272 -0.00008 0.00000 -0.00112 -0.00113 1.90159 A25 1.87047 -0.00002 0.00000 -0.00212 -0.00216 1.86830 A26 1.54886 0.00004 0.00000 -0.00325 -0.00324 1.54562 A27 1.78512 -0.00014 0.00000 0.00028 0.00031 1.78543 A28 2.22004 -0.00003 0.00000 0.00086 0.00086 2.22090 A29 1.90163 0.00009 0.00000 0.00018 0.00016 1.90179 A30 2.03042 -0.00001 0.00000 0.00194 0.00195 2.03237 A31 1.92366 0.00000 0.00000 -0.00094 -0.00091 1.92275 A32 1.88469 -0.00001 0.00000 0.00132 0.00135 1.88604 A33 1.96918 0.00002 0.00000 0.00006 -0.00003 1.96914 A34 1.83890 0.00001 0.00000 -0.00066 -0.00067 1.83823 A35 1.93653 -0.00001 0.00000 0.00013 0.00015 1.93669 A36 1.90545 -0.00001 0.00000 0.00009 0.00012 1.90557 A37 1.96902 -0.00004 0.00000 0.00030 0.00020 1.96922 A38 1.92219 0.00000 0.00000 0.00060 0.00063 1.92283 A39 1.88706 0.00002 0.00000 -0.00124 -0.00121 1.88585 A40 1.93703 0.00001 0.00000 -0.00038 -0.00035 1.93668 A41 1.90557 0.00001 0.00000 -0.00005 -0.00002 1.90555 A42 1.83753 -0.00001 0.00000 0.00077 0.00075 1.83829 A43 1.84865 0.00008 0.00000 -0.00067 -0.00071 1.84795 A44 1.84965 -0.00002 0.00000 -0.00184 -0.00191 1.84774 A45 1.87385 -0.00010 0.00000 -0.00100 -0.00103 1.87282 A46 1.91776 -0.00001 0.00000 0.00008 0.00009 1.91784 A47 1.91084 0.00005 0.00000 0.00160 0.00161 1.91245 A48 1.91719 0.00013 0.00000 0.00075 0.00076 1.91795 A49 1.91386 -0.00005 0.00000 -0.00180 -0.00180 1.91206 A50 1.92951 -0.00003 0.00000 0.00033 0.00033 1.92984 D1 -1.14901 0.00001 0.00000 -0.00326 -0.00324 -1.15225 D2 -2.98497 0.00000 0.00000 -0.00225 -0.00226 -2.98722 D3 0.57878 -0.00003 0.00000 0.00252 0.00250 0.58128 D4 1.74267 0.00000 0.00000 -0.00280 -0.00279 1.73988 D5 -0.09329 0.00000 0.00000 -0.00180 -0.00180 -0.09509 D6 -2.81273 -0.00003 0.00000 0.00297 0.00295 -2.80977 D7 -0.00518 0.00002 0.00000 0.00522 0.00522 0.00004 D8 2.88940 0.00001 0.00000 0.00365 0.00365 2.89305 D9 -2.89773 0.00002 0.00000 0.00469 0.00469 -2.89304 D10 -0.00315 0.00001 0.00000 0.00313 0.00313 -0.00002 D11 -3.02979 0.00000 0.00000 -0.01036 -0.01036 -3.04015 D12 1.00822 -0.00003 0.00000 -0.01198 -0.01199 0.99623 D13 -0.99264 0.00006 0.00000 -0.00953 -0.00953 -1.00217 D14 -0.91565 -0.00002 0.00000 -0.01022 -0.01021 -0.92586 D15 3.12236 -0.00004 0.00000 -0.01184 -0.01185 3.11051 D16 1.12150 0.00005 0.00000 -0.00939 -0.00938 1.11212 D17 1.12846 0.00000 0.00000 -0.00888 -0.00886 1.11960 D18 -1.11672 -0.00003 0.00000 -0.01051 -0.01050 -1.12721 D19 -3.11757 0.00006 0.00000 -0.00806 -0.00803 -3.12561 D20 -0.53204 0.00002 0.00000 -0.01925 -0.01925 -0.55129 D21 -2.70694 0.00002 0.00000 -0.01943 -0.01941 -2.72635 D22 1.57711 0.00002 0.00000 -0.01997 -0.01997 1.55713 D23 1.22784 -0.00004 0.00000 -0.01480 -0.01482 1.21302 D24 -0.94706 -0.00004 0.00000 -0.01498 -0.01499 -0.96205 D25 -2.94620 -0.00004 0.00000 -0.01553 -0.01555 -2.96175 D26 3.01933 -0.00001 0.00000 -0.01452 -0.01453 3.00480 D27 0.84443 0.00000 0.00000 -0.01470 -0.01469 0.82974 D28 -1.15471 -0.00001 0.00000 -0.01524 -0.01525 -1.16996 D29 1.15449 0.00001 0.00000 -0.00233 -0.00235 1.15213 D30 -1.73908 0.00002 0.00000 -0.00084 -0.00086 -1.73994 D31 2.98874 0.00000 0.00000 -0.00173 -0.00173 2.98701 D32 0.09517 0.00001 0.00000 -0.00024 -0.00023 0.09494 D33 -0.58411 0.00001 0.00000 0.00318 0.00320 -0.58091 D34 2.80551 0.00002 0.00000 0.00467 0.00469 2.81020 D35 -0.98391 -0.00004 0.00000 -0.01268 -0.01267 -0.99657 D36 3.05187 -0.00002 0.00000 -0.01190 -0.01190 3.03997 D37 1.01505 -0.00001 0.00000 -0.01316 -0.01317 1.00187 D38 -3.09897 -0.00002 0.00000 -0.01181 -0.01180 -3.11077 D39 0.93680 0.00001 0.00000 -0.01104 -0.01104 0.92577 D40 -1.10001 0.00002 0.00000 -0.01229 -0.01231 -1.11232 D41 1.13787 -0.00002 0.00000 -0.01085 -0.01086 1.12701 D42 -1.10955 0.00000 0.00000 -0.01008 -0.01009 -1.11964 D43 3.13682 0.00001 0.00000 -0.01134 -0.01137 3.12545 D44 2.74534 -0.00002 0.00000 -0.02044 -0.02046 2.72488 D45 -1.53761 -0.00002 0.00000 -0.02099 -0.02099 -1.55861 D46 0.56986 -0.00002 0.00000 -0.01994 -0.01994 0.54992 D47 0.97566 -0.00001 0.00000 -0.01471 -0.01470 0.96096 D48 2.97589 -0.00001 0.00000 -0.01525 -0.01523 2.96066 D49 -1.19982 -0.00001 0.00000 -0.01420 -0.01418 -1.21400 D50 -0.81497 -0.00002 0.00000 -0.01568 -0.01569 -0.83066 D51 1.18525 -0.00002 0.00000 -0.01623 -0.01622 1.16904 D52 -2.99046 -0.00002 0.00000 -0.01518 -0.01517 -3.00562 D53 -0.01396 0.00002 0.00000 0.01418 0.01418 0.00022 D54 1.76401 0.00005 0.00000 0.00844 0.00843 1.77244 D55 -1.93325 0.00015 0.00000 0.01479 0.01478 -1.91847 D56 -1.77820 -0.00002 0.00000 0.00584 0.00585 -1.77234 D57 -0.00023 0.00000 0.00000 0.00010 0.00010 -0.00013 D58 2.58569 0.00011 0.00000 0.00645 0.00645 2.59214 D59 1.91002 -0.00005 0.00000 0.00917 0.00918 1.91920 D60 -2.59520 -0.00002 0.00000 0.00343 0.00343 -2.59177 D61 -0.00928 0.00008 0.00000 0.00978 0.00978 0.00050 D62 2.15713 0.00001 0.00000 0.00069 0.00066 2.15779 D63 -2.47832 -0.00001 0.00000 0.00374 0.00375 -2.47457 D64 0.18321 0.00000 0.00000 0.00062 0.00063 0.18384 D65 -2.14484 -0.00004 0.00000 -0.01355 -0.01351 -2.15835 D66 -0.16885 -0.00009 0.00000 -0.01574 -0.01574 -0.18459 D67 2.48476 -0.00001 0.00000 -0.01047 -0.01047 2.47429 D68 -0.02499 0.00002 0.00000 0.02585 0.02585 0.00086 D69 2.14177 0.00001 0.00000 0.02657 0.02656 2.16833 D70 -2.12355 0.00001 0.00000 0.02726 0.02726 -2.09629 D71 -2.19342 0.00001 0.00000 0.02694 0.02696 -2.16647 D72 -0.02666 0.00000 0.00000 0.02767 0.02767 0.00101 D73 1.99120 0.00000 0.00000 0.02835 0.02837 2.01957 D74 2.07060 0.00001 0.00000 0.02762 0.02761 2.09821 D75 -2.04583 0.00000 0.00000 0.02834 0.02833 -2.01750 D76 -0.02797 0.00001 0.00000 0.02903 0.02903 0.00106 D77 -0.28612 -0.00003 0.00000 -0.01036 -0.01036 -0.29648 D78 1.79828 0.00006 0.00000 -0.01000 -0.01001 1.78828 D79 -2.36266 0.00006 0.00000 -0.00851 -0.00851 -2.37117 D80 0.28061 0.00008 0.00000 0.01614 0.01615 0.29676 D81 -1.80416 0.00008 0.00000 0.01622 0.01623 -1.78793 D82 2.35521 0.00006 0.00000 0.01649 0.01649 2.37170 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.049780 0.001800 NO RMS Displacement 0.011142 0.001200 NO Predicted change in Energy=-9.258294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784720 -0.706469 1.528744 2 6 0 1.107640 -1.366378 0.357280 3 6 0 1.107425 1.366417 0.358935 4 6 0 0.784645 0.704980 1.529563 5 1 0 0.317867 -1.246630 2.348517 6 1 0 0.317703 1.244095 2.349972 7 6 0 -0.716259 -0.691257 -0.872654 8 1 0 -0.387427 -1.345215 -1.668652 9 6 0 -0.716656 0.692103 -0.871710 10 1 0 -0.388080 1.347272 -1.666814 11 1 0 0.969762 2.445354 0.306969 12 1 0 0.970332 -2.445295 0.303958 13 6 0 2.115342 0.779557 -0.607387 14 1 0 1.943875 1.172740 -1.618487 15 1 0 3.112555 1.140842 -0.320616 16 6 0 2.115930 -0.778091 -0.607830 17 1 0 1.945778 -1.170815 -1.619326 18 1 0 3.113115 -1.138768 -0.320204 19 8 0 -1.781292 -1.144493 -0.097814 20 8 0 -1.781390 1.143884 -0.095837 21 6 0 -2.578543 -0.000751 0.174023 22 1 0 -3.469730 -0.000342 -0.478425 23 1 0 -2.873311 -0.001471 1.227163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382782 0.000000 3 C 2.401968 2.732796 0.000000 4 C 1.411449 2.401894 1.382771 0.000000 5 H 1.087085 2.145485 3.377848 2.167337 0.000000 6 H 2.167307 3.377779 2.145426 1.087084 2.490726 7 C 2.831940 2.301116 3.012749 3.157980 3.428382 8 H 3.464862 2.517950 3.701167 3.975629 4.079805 9 C 3.157897 3.012610 2.301403 2.831992 3.898562 10 H 3.975538 3.701085 2.518046 3.464772 4.832139 11 H 3.385404 3.814557 1.088924 2.134925 4.268915 12 H 2.134963 1.088925 3.814572 3.385382 2.458196 13 C 2.922650 2.559508 1.514622 2.518505 4.009204 14 H 3.844494 3.324164 2.155773 3.387156 4.922842 15 H 3.500215 3.281064 2.129135 3.005378 4.542529 16 C 2.518373 1.514652 2.559420 2.922374 3.491783 17 H 3.387332 2.155850 3.324740 3.844780 4.289478 18 H 3.004483 2.129019 3.280240 3.498973 3.866151 19 O 3.069523 2.932963 3.854604 3.557097 3.225126 20 O 3.556401 3.853988 2.932846 3.069055 4.012020 21 C 3.693893 3.935284 3.935696 3.694127 3.830121 22 H 4.756857 4.849410 4.849696 4.757016 4.887814 23 H 3.737535 4.297399 4.297813 3.737802 3.604369 6 7 8 9 10 6 H 0.000000 7 C 3.898716 0.000000 8 H 4.832295 1.081389 0.000000 9 C 3.428385 1.383361 2.212278 0.000000 10 H 4.079625 2.212237 2.692488 1.081387 0.000000 11 H 2.458060 3.751334 4.484803 2.703179 2.635401 12 H 4.268922 2.702897 2.635313 3.751185 4.484728 13 C 3.491886 3.201816 3.450332 2.845651 2.777014 14 H 4.289311 3.332726 3.431848 2.804837 2.338976 15 H 3.867026 4.280321 4.499728 3.894602 3.756235 16 C 4.008921 2.845868 2.777368 3.202288 3.450896 17 H 4.923184 2.806053 2.340234 3.334359 3.433644 18 H 4.541168 3.894813 3.756957 4.280583 4.500235 19 O 4.012828 1.392873 2.109663 2.259524 3.257559 20 O 3.224626 2.259577 3.257682 1.392746 2.109655 21 C 3.830488 2.245091 3.162913 2.245045 3.162906 22 H 4.888057 2.866075 3.567340 2.865933 3.567198 23 H 3.604817 3.088351 4.046111 3.088280 4.046058 11 12 13 14 15 11 H 0.000000 12 H 4.890650 0.000000 13 C 2.218847 3.541364 0.000000 14 H 2.505160 4.211146 1.098325 0.000000 15 H 2.585957 4.223693 1.098726 1.746797 0.000000 16 C 3.541350 2.218856 1.557648 2.203809 2.181297 17 H 4.211876 2.504958 2.203797 2.343556 2.896856 18 H 4.222942 2.586138 2.181282 2.897538 2.279610 19 O 4.540831 3.070007 4.375544 4.643154 5.405750 20 O 3.070002 4.540265 3.947016 4.024536 4.899104 21 C 4.311795 4.311286 4.822037 5.004242 5.825504 22 H 5.129070 5.128749 5.640736 5.655350 6.682341 23 H 4.647894 4.647384 5.372359 5.716798 6.287375 16 17 18 19 20 16 C 0.000000 17 H 1.098320 0.000000 18 H 1.098723 1.746831 0.000000 19 O 3.947494 4.025759 4.899460 0.000000 20 O 4.375526 4.644418 5.405276 2.288377 0.000000 21 C 4.822202 5.005459 5.825316 1.420440 1.420728 22 H 5.641032 5.656800 6.682432 2.074794 2.075119 23 H 5.372418 5.717821 6.286898 2.062661 2.062634 21 22 23 21 C 0.000000 22 H 1.104492 0.000000 23 H 1.093614 1.806861 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813851 -0.705546 1.467008 2 6 0 1.102682 -1.366384 0.287196 3 6 0 1.103125 1.366412 0.286853 4 6 0 0.814115 0.705903 1.466793 5 1 0 0.370731 -1.244998 2.300308 6 1 0 0.371164 1.245728 2.299941 7 6 0 -0.755801 -0.691711 -0.890085 8 1 0 -0.450224 -1.346327 -1.694761 9 6 0 -0.755862 0.691650 -0.890143 10 1 0 -0.450223 1.346160 -1.694878 11 1 0 0.964260 2.445344 0.238092 12 1 0 0.963653 -2.445305 0.238650 13 6 0 2.082604 0.778604 -0.707723 14 1 0 1.882116 1.171095 -1.713741 15 1 0 3.087758 1.139854 -0.450114 16 6 0 2.082832 -0.779044 -0.707041 17 1 0 1.883472 -1.172461 -1.712917 18 1 0 3.087822 -1.139755 -0.448049 19 8 0 -1.798130 -1.144124 -0.084500 20 8 0 -1.797660 1.144253 -0.084198 21 6 0 -2.586949 0.000009 0.209394 22 1 0 -3.496594 0.000162 -0.417064 23 1 0 -2.851202 0.000126 1.270602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530408 0.9988757 0.9273296 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1102259123 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004097 0.000275 0.001028 Ang= 0.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586305 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008857 -0.000002383 -0.000009593 2 6 0.000004805 0.000002387 0.000010027 3 6 -0.000002443 -0.000001617 0.000008074 4 6 -0.000002968 0.000006605 -0.000002323 5 1 -0.000003834 0.000002180 -0.000002663 6 1 0.000000693 0.000000220 0.000000453 7 6 -0.000079000 0.000012962 -0.000005801 8 1 -0.000003875 0.000010900 -0.000007428 9 6 -0.000005947 -0.000003476 -0.000014357 10 1 0.000002723 -0.000001325 -0.000001330 11 1 0.000004911 0.000001127 0.000003009 12 1 0.000002273 -0.000000875 0.000005073 13 6 0.000001287 0.000004967 0.000000581 14 1 0.000000159 0.000001408 -0.000001105 15 1 -0.000003021 0.000003583 -0.000001713 16 6 -0.000006814 -0.000011492 0.000000023 17 1 -0.000003788 -0.000000202 0.000000351 18 1 -0.000001538 -0.000005712 -0.000006393 19 8 0.000113674 -0.000058910 0.000041115 20 8 -0.000019219 -0.000057196 0.000029816 21 6 0.000012626 0.000092566 -0.000047061 22 1 -0.000003070 0.000016969 0.000000819 23 1 0.000001222 -0.000012688 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113674 RMS 0.000024603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065121 RMS 0.000011067 Search for a saddle point. Step number 11 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00059 0.00240 0.00349 0.00536 Eigenvalues --- 0.01346 0.01445 0.01496 0.01604 0.02304 Eigenvalues --- 0.02414 0.02533 0.02834 0.03214 0.03543 Eigenvalues --- 0.03633 0.04080 0.04363 0.04651 0.05185 Eigenvalues --- 0.05191 0.05475 0.07148 0.07206 0.07505 Eigenvalues --- 0.07527 0.07951 0.08524 0.09181 0.09522 Eigenvalues --- 0.09591 0.10142 0.10658 0.10987 0.11803 Eigenvalues --- 0.11867 0.12664 0.14572 0.18604 0.18974 Eigenvalues --- 0.23158 0.25512 0.25825 0.25894 0.28658 Eigenvalues --- 0.29283 0.29886 0.30412 0.31512 0.31912 Eigenvalues --- 0.31966 0.32751 0.33973 0.35266 0.35275 Eigenvalues --- 0.35974 0.36065 0.37356 0.38793 0.39101 Eigenvalues --- 0.41568 0.41596 0.43836 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56256 0.56073 0.17504 -0.17462 -0.15592 D67 R13 D3 D33 D46 1 0.15540 -0.12378 -0.11757 0.11750 -0.11247 RFO step: Lambda0=2.725860194D-09 Lambda=-4.78244096D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097026 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61308 0.00000 0.00000 -0.00003 -0.00003 2.61305 R2 2.66725 0.00000 0.00000 -0.00001 -0.00001 2.66725 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 4.34848 -0.00001 0.00000 -0.00016 -0.00016 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86228 -0.00001 0.00000 -0.00004 -0.00004 2.86223 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61305 R8 4.34902 0.00000 0.00000 -0.00046 -0.00046 4.34857 R9 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R10 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R11 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.04353 0.00000 0.00000 0.00002 0.00002 2.04355 R13 2.61417 -0.00001 0.00000 0.00005 0.00005 2.61423 R14 2.63215 -0.00005 0.00000 0.00002 0.00002 2.63217 R15 2.04353 0.00000 0.00000 0.00002 0.00002 2.04355 R16 2.63191 -0.00002 0.00000 0.00022 0.00022 2.63213 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R19 2.94353 0.00001 0.00000 0.00003 0.00003 2.94356 R20 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07551 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68424 0.00005 0.00000 0.00027 0.00027 2.68451 R23 2.68479 -0.00007 0.00000 -0.00045 -0.00045 2.68434 R24 2.08719 0.00000 0.00000 0.00005 0.00005 2.08724 R25 2.06663 0.00000 0.00000 -0.00007 -0.00007 2.06656 A1 2.06887 0.00000 0.00000 0.00004 0.00004 2.06891 A2 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A3 2.09028 0.00000 0.00000 -0.00004 -0.00004 2.09024 A4 1.69885 -0.00001 0.00000 -0.00025 -0.00025 1.69859 A5 2.07703 0.00000 0.00000 -0.00004 -0.00004 2.07699 A6 2.10588 0.00000 0.00000 0.00007 0.00007 2.10595 A7 1.73612 0.00000 0.00000 0.00000 0.00000 1.73613 A8 1.64398 0.00000 0.00000 0.00011 0.00011 1.64408 A9 2.02369 0.00000 0.00000 0.00003 0.00003 2.02372 A10 1.69867 -0.00001 0.00000 -0.00020 -0.00020 1.69848 A11 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A12 2.10611 0.00000 0.00000 0.00007 0.00007 2.10618 A13 1.73614 0.00000 0.00000 0.00020 0.00020 1.73634 A14 1.64361 0.00000 0.00000 0.00009 0.00009 1.64370 A15 2.02371 0.00000 0.00000 -0.00007 -0.00007 2.02365 A16 2.06899 0.00000 0.00000 -0.00003 -0.00003 2.06896 A17 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A18 2.09665 0.00000 0.00000 0.00000 0.00000 2.09664 A19 1.54579 0.00001 0.00000 0.00029 0.00029 1.54607 A20 1.86842 0.00000 0.00000 -0.00001 -0.00001 1.86841 A21 1.78570 -0.00003 0.00000 -0.00088 -0.00088 1.78482 A22 2.22097 -0.00001 0.00000 -0.00010 -0.00010 2.22088 A23 2.03220 0.00000 0.00000 0.00038 0.00038 2.03258 A24 1.90159 0.00002 0.00000 0.00000 0.00000 1.90160 A25 1.86830 0.00000 0.00000 0.00004 0.00004 1.86835 A26 1.54562 0.00001 0.00000 0.00025 0.00025 1.54587 A27 1.78543 -0.00002 0.00000 -0.00033 -0.00033 1.78510 A28 2.22090 0.00000 0.00000 0.00004 0.00004 2.22094 A29 1.90179 0.00000 0.00000 -0.00025 -0.00025 1.90154 A30 2.03237 0.00001 0.00000 0.00022 0.00022 2.03259 A31 1.92275 0.00000 0.00000 -0.00006 -0.00006 1.92270 A32 1.88604 0.00000 0.00000 0.00000 0.00000 1.88604 A33 1.96914 0.00000 0.00000 0.00002 0.00002 1.96917 A34 1.83823 0.00000 0.00000 -0.00002 -0.00002 1.83821 A35 1.93669 0.00000 0.00000 -0.00001 -0.00001 1.93668 A36 1.90557 0.00000 0.00000 0.00006 0.00006 1.90563 A37 1.96922 0.00000 0.00000 -0.00003 -0.00003 1.96919 A38 1.92283 0.00000 0.00000 -0.00003 -0.00003 1.92279 A39 1.88585 0.00000 0.00000 0.00004 0.00004 1.88589 A40 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93666 A41 1.90555 0.00000 0.00000 0.00006 0.00006 1.90561 A42 1.83829 0.00000 0.00000 -0.00001 -0.00001 1.83827 A43 1.84795 -0.00003 0.00000 -0.00066 -0.00066 1.84729 A44 1.84774 -0.00001 0.00000 -0.00037 -0.00037 1.84737 A45 1.87282 0.00001 0.00000 -0.00020 -0.00021 1.87261 A46 1.91784 0.00002 0.00000 0.00008 0.00008 1.91793 A47 1.91245 -0.00002 0.00000 -0.00026 -0.00026 1.91219 A48 1.91795 -0.00001 0.00000 -0.00004 -0.00004 1.91792 A49 1.91206 0.00000 0.00000 0.00020 0.00020 1.91226 A50 1.92984 0.00000 0.00000 0.00020 0.00020 1.93004 D1 -1.15225 -0.00001 0.00000 -0.00019 -0.00019 -1.15245 D2 -2.98722 0.00000 0.00000 -0.00003 -0.00003 -2.98725 D3 0.58128 -0.00001 0.00000 -0.00021 -0.00021 0.58107 D4 1.73988 0.00000 0.00000 -0.00028 -0.00028 1.73960 D5 -0.09509 0.00000 0.00000 -0.00012 -0.00012 -0.09521 D6 -2.80977 0.00000 0.00000 -0.00030 -0.00030 -2.81007 D7 0.00004 0.00000 0.00000 0.00020 0.00020 0.00024 D8 2.89305 0.00000 0.00000 0.00010 0.00010 2.89316 D9 -2.89304 0.00000 0.00000 0.00028 0.00028 -2.89275 D10 -0.00002 0.00000 0.00000 0.00019 0.00019 0.00016 D11 -3.04015 0.00000 0.00000 -0.00009 -0.00009 -3.04023 D12 0.99623 0.00000 0.00000 -0.00009 -0.00009 0.99614 D13 -1.00217 0.00000 0.00000 0.00030 0.00030 -1.00187 D14 -0.92586 0.00000 0.00000 -0.00020 -0.00020 -0.92606 D15 3.11051 0.00000 0.00000 -0.00020 -0.00020 3.11032 D16 1.11212 -0.00001 0.00000 0.00019 0.00019 1.11231 D17 1.11960 -0.00001 0.00000 -0.00014 -0.00014 1.11946 D18 -1.12721 0.00000 0.00000 -0.00014 -0.00014 -1.12735 D19 -3.12561 -0.00001 0.00000 0.00025 0.00025 -3.12536 D20 -0.55129 0.00000 0.00000 -0.00002 -0.00002 -0.55131 D21 -2.72635 0.00000 0.00000 0.00005 0.00005 -2.72630 D22 1.55713 0.00001 0.00000 0.00006 0.00006 1.55719 D23 1.21302 0.00000 0.00000 -0.00024 -0.00024 1.21278 D24 -0.96205 0.00000 0.00000 -0.00017 -0.00017 -0.96222 D25 -2.96175 0.00000 0.00000 -0.00016 -0.00016 -2.96191 D26 3.00480 0.00000 0.00000 -0.00017 -0.00017 3.00463 D27 0.82974 0.00000 0.00000 -0.00011 -0.00011 0.82963 D28 -1.16996 0.00000 0.00000 -0.00009 -0.00009 -1.17006 D29 1.15213 0.00000 0.00000 0.00006 0.00006 1.15219 D30 -1.73994 0.00000 0.00000 0.00015 0.00015 -1.73978 D31 2.98701 0.00000 0.00000 0.00016 0.00016 2.98717 D32 0.09494 0.00000 0.00000 0.00026 0.00026 0.09519 D33 -0.58091 0.00000 0.00000 0.00006 0.00006 -0.58085 D34 2.81020 0.00000 0.00000 0.00015 0.00015 2.81035 D35 -0.99657 0.00000 0.00000 -0.00027 -0.00027 -0.99684 D36 3.03997 0.00000 0.00000 -0.00041 -0.00041 3.03955 D37 1.00187 -0.00001 0.00000 -0.00067 -0.00067 1.00120 D38 -3.11077 0.00000 0.00000 -0.00023 -0.00023 -3.11100 D39 0.92577 0.00000 0.00000 -0.00038 -0.00038 0.92539 D40 -1.11232 -0.00001 0.00000 -0.00063 -0.00063 -1.11295 D41 1.12701 0.00000 0.00000 -0.00021 -0.00021 1.12679 D42 -1.11964 0.00000 0.00000 -0.00036 -0.00036 -1.12000 D43 3.12545 -0.00001 0.00000 -0.00061 -0.00062 3.12484 D44 2.72488 0.00000 0.00000 -0.00031 -0.00031 2.72457 D45 -1.55861 0.00000 0.00000 -0.00036 -0.00036 -1.55897 D46 0.54992 0.00000 0.00000 -0.00027 -0.00027 0.54965 D47 0.96096 0.00000 0.00000 -0.00015 -0.00015 0.96082 D48 2.96066 0.00000 0.00000 -0.00020 -0.00020 2.96046 D49 -1.21400 0.00000 0.00000 -0.00011 -0.00011 -1.21411 D50 -0.83066 0.00000 0.00000 -0.00040 -0.00040 -0.83106 D51 1.16904 0.00000 0.00000 -0.00045 -0.00045 1.16858 D52 -3.00562 0.00000 0.00000 -0.00037 -0.00037 -3.00599 D53 0.00022 0.00000 0.00000 0.00019 0.00019 0.00042 D54 1.77244 0.00001 0.00000 0.00058 0.00058 1.77302 D55 -1.91847 0.00002 0.00000 0.00066 0.00066 -1.91781 D56 -1.77234 -0.00001 0.00000 -0.00014 -0.00014 -1.77248 D57 -0.00013 0.00000 0.00000 0.00025 0.00025 0.00012 D58 2.59214 0.00001 0.00000 0.00033 0.00033 2.59247 D59 1.91920 -0.00003 0.00000 -0.00083 -0.00083 1.91838 D60 -2.59177 -0.00002 0.00000 -0.00043 -0.00043 -2.59220 D61 0.00050 -0.00001 0.00000 -0.00036 -0.00036 0.00015 D62 2.15779 0.00001 0.00000 0.00234 0.00234 2.16013 D63 -2.47457 0.00000 0.00000 0.00231 0.00231 -2.47226 D64 0.18384 0.00001 0.00000 0.00276 0.00276 0.18660 D65 -2.15835 0.00000 0.00000 -0.00207 -0.00207 -2.16042 D66 -0.18459 0.00000 0.00000 -0.00226 -0.00226 -0.18685 D67 2.47429 0.00000 0.00000 -0.00224 -0.00224 2.47206 D68 0.00086 0.00000 0.00000 0.00024 0.00024 0.00110 D69 2.16833 0.00000 0.00000 0.00016 0.00016 2.16850 D70 -2.09629 0.00000 0.00000 0.00017 0.00017 -2.09612 D71 -2.16647 0.00000 0.00000 0.00030 0.00030 -2.16617 D72 0.00101 0.00000 0.00000 0.00023 0.00023 0.00123 D73 2.01957 0.00000 0.00000 0.00023 0.00023 2.01980 D74 2.09821 0.00000 0.00000 0.00029 0.00029 2.09850 D75 -2.01750 0.00000 0.00000 0.00021 0.00021 -2.01729 D76 0.00106 0.00000 0.00000 0.00022 0.00022 0.00128 D77 -0.29648 -0.00002 0.00000 -0.00418 -0.00418 -0.30066 D78 1.78828 -0.00001 0.00000 -0.00430 -0.00430 1.78398 D79 -2.37117 -0.00001 0.00000 -0.00416 -0.00416 -2.37533 D80 0.29676 0.00001 0.00000 0.00400 0.00400 0.30076 D81 -1.78793 -0.00001 0.00000 0.00404 0.00404 -1.78389 D82 2.37170 0.00000 0.00000 0.00368 0.00368 2.37538 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006252 0.001800 NO RMS Displacement 0.000971 0.001200 YES Predicted change in Energy=-2.377358D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785009 -0.706413 1.528754 2 6 0 1.107833 -1.366374 0.357311 3 6 0 1.107699 1.366422 0.358899 4 6 0 0.785089 0.705033 1.529598 5 1 0 0.318030 -1.246501 2.348495 6 1 0 0.318304 1.244188 2.350064 7 6 0 -0.716353 -0.691132 -0.871972 8 1 0 -0.387980 -1.344898 -1.668331 9 6 0 -0.716750 0.692257 -0.870830 10 1 0 -0.388870 1.347583 -1.666109 11 1 0 0.970281 2.445399 0.307038 12 1 0 0.970408 -2.445279 0.304062 13 6 0 2.115278 0.779477 -0.607732 14 1 0 1.943344 1.172529 -1.618804 15 1 0 3.112570 1.140912 -0.321434 16 6 0 2.115953 -0.778187 -0.608001 17 1 0 1.945607 -1.171016 -1.619418 18 1 0 3.113200 -1.138835 -0.320546 19 8 0 -1.780386 -1.144487 -0.095807 20 8 0 -1.780933 1.143637 -0.093759 21 6 0 -2.578778 -0.000799 0.173636 22 1 0 -3.467938 -0.000400 -0.481618 23 1 0 -2.876620 -0.001846 1.225874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382766 0.000000 3 C 2.401944 2.732796 0.000000 4 C 1.411446 2.401905 1.382769 0.000000 5 H 1.087079 2.145454 3.377785 2.167307 0.000000 6 H 2.167304 3.377788 2.145419 1.087079 2.490690 7 C 2.831573 2.301031 3.012595 3.157712 3.427797 8 H 3.464812 2.518163 3.701077 3.975558 4.079586 9 C 3.157461 3.012540 2.301162 2.831562 3.897897 10 H 3.975429 3.701339 2.518080 3.464620 4.831772 11 H 3.385385 3.814585 1.088928 2.134905 4.268852 12 H 2.134923 1.088924 3.814566 3.385372 2.458123 13 C 2.922680 2.559478 1.514627 2.518556 4.009235 14 H 3.844384 3.324025 2.155738 3.387115 4.922684 15 H 3.500478 3.281181 2.129135 3.005575 4.542875 16 C 2.518390 1.514628 2.559457 2.922409 3.491807 17 H 3.387304 2.155803 3.324818 3.844823 4.289410 18 H 3.004559 2.129028 3.280243 3.498997 3.866309 19 O 3.067956 2.931955 3.853888 3.555886 3.223099 20 O 3.555178 3.853386 2.932358 3.067919 4.010362 21 C 3.694495 3.935687 3.936206 3.694919 3.830571 22 H 4.756848 4.848440 4.848827 4.757191 4.888339 23 H 3.741079 4.300256 4.300999 3.741662 3.607662 6 7 8 9 10 6 H 0.000000 7 C 3.898396 0.000000 8 H 4.832153 1.081400 0.000000 9 C 3.427845 1.383389 2.212261 0.000000 10 H 4.079268 2.212296 2.692482 1.081400 0.000000 11 H 2.458034 3.751349 4.484786 2.703138 2.635489 12 H 4.268902 2.702823 2.635601 3.751133 4.484976 13 C 3.491937 3.201663 3.450238 2.845560 2.777349 14 H 4.289266 3.332413 3.431467 2.804680 2.339252 15 H 3.867232 4.280201 4.499693 3.894460 3.756453 16 C 4.008952 2.845912 2.777615 3.202420 3.451468 17 H 4.923221 2.806242 2.340568 3.334713 3.434429 18 H 4.541189 3.894866 3.757293 4.280680 4.500811 19 O 4.011553 1.392886 2.109927 2.259560 3.257696 20 O 3.223225 2.259496 3.257668 1.392864 2.109910 21 C 3.831437 2.244657 3.162126 2.244634 3.162039 22 H 4.889075 2.863688 3.564001 2.863616 3.563810 23 H 3.608870 3.089147 4.046423 3.089172 4.046409 11 12 13 14 15 11 H 0.000000 12 H 4.890678 0.000000 13 C 2.218811 3.541347 0.000000 14 H 2.505179 4.211004 1.098326 0.000000 15 H 2.585743 4.223845 1.098723 1.746785 0.000000 16 C 3.541379 2.218857 1.557664 2.203817 2.181354 17 H 4.212001 2.504902 2.203796 2.343546 2.896821 18 H 4.222877 2.586211 2.181339 2.897661 2.279747 19 O 4.540455 3.069010 4.374918 4.642656 5.405088 20 O 3.069918 4.539653 3.946802 4.024529 4.898797 21 C 4.312481 4.311521 4.822191 5.003911 5.825807 22 H 5.128518 5.127733 5.638832 5.652516 6.680669 23 H 4.651012 4.649701 5.375093 5.718689 6.290505 16 17 18 19 20 16 C 0.000000 17 H 1.098315 0.000000 18 H 1.098725 1.746819 0.000000 19 O 3.946895 4.025558 4.898747 0.000000 20 O 4.375337 4.644604 5.404965 2.288125 0.000000 21 C 4.822426 5.005448 5.825629 1.420582 1.420489 22 H 5.639217 5.654326 6.680820 2.074999 2.074908 23 H 5.375090 5.719835 6.289841 2.062570 2.062545 21 22 23 21 C 0.000000 22 H 1.104521 0.000000 23 H 1.093579 1.806983 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813515 -0.705468 1.466879 2 6 0 1.102622 -1.366363 0.287186 3 6 0 1.103128 1.366433 0.286760 4 6 0 0.813926 0.705978 1.466680 5 1 0 0.370010 -1.244845 2.300016 6 1 0 0.370872 1.245845 2.299738 7 6 0 -0.755766 -0.691584 -0.890019 8 1 0 -0.450404 -1.346011 -1.694945 9 6 0 -0.755829 0.691805 -0.889887 10 1 0 -0.450643 1.346471 -1.694685 11 1 0 0.964521 2.445405 0.238048 12 1 0 0.963498 -2.445273 0.238678 13 6 0 2.082575 0.778541 -0.707807 14 1 0 1.881933 1.170895 -1.713849 15 1 0 3.087711 1.139947 -0.450363 16 6 0 2.082902 -0.779123 -0.706946 17 1 0 1.883666 -1.172651 -1.712797 18 1 0 3.087870 -1.139798 -0.447811 19 8 0 -1.797307 -1.144118 -0.083460 20 8 0 -1.797297 1.144007 -0.083086 21 6 0 -2.587432 -0.000042 0.207821 22 1 0 -3.494936 0.000090 -0.421784 23 1 0 -2.855114 -0.000249 1.268132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533587 0.9990196 0.9274098 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1385267277 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000047 -0.000009 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586527 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003660 0.000002878 -0.000001923 2 6 0.000000526 -0.000000338 0.000002143 3 6 0.000003218 0.000000298 0.000003928 4 6 -0.000001376 -0.000001450 -0.000002475 5 1 0.000002268 0.000000406 0.000000520 6 1 0.000001626 -0.000000185 0.000000377 7 6 -0.000019095 0.000000030 0.000007423 8 1 -0.000002645 -0.000000666 -0.000000099 9 6 -0.000029437 -0.000006492 0.000005331 10 1 -0.000000098 -0.000001612 0.000000792 11 1 -0.000001540 -0.000000143 -0.000000269 12 1 0.000002352 -0.000000750 0.000001900 13 6 0.000000622 -0.000000708 -0.000001317 14 1 0.000001011 0.000000377 -0.000001642 15 1 -0.000000491 -0.000000975 0.000000259 16 6 0.000000497 0.000000786 -0.000001031 17 1 -0.000003340 0.000000721 -0.000001351 18 1 0.000000130 -0.000000720 -0.000003852 19 8 0.000006563 0.000019755 0.000000471 20 8 0.000027688 0.000023773 0.000006229 21 6 0.000017219 -0.000032957 -0.000019907 22 1 -0.000004016 -0.000005086 0.000005004 23 1 0.000001980 0.000003058 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032957 RMS 0.000008645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026109 RMS 0.000004388 Search for a saddle point. Step number 12 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 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00058 0.00190 0.00349 0.00545 Eigenvalues --- 0.01345 0.01445 0.01495 0.01605 0.02304 Eigenvalues --- 0.02420 0.02533 0.02828 0.03213 0.03541 Eigenvalues --- 0.03634 0.04080 0.04363 0.04648 0.05180 Eigenvalues --- 0.05191 0.05474 0.07091 0.07205 0.07505 Eigenvalues --- 0.07514 0.07953 0.08524 0.09173 0.09528 Eigenvalues --- 0.09594 0.10155 0.10658 0.10991 0.11803 Eigenvalues --- 0.11867 0.12663 0.14572 0.18603 0.18965 Eigenvalues --- 0.23149 0.25511 0.25831 0.25894 0.28658 Eigenvalues --- 0.29271 0.29886 0.30412 0.31512 0.31912 Eigenvalues --- 0.31963 0.32754 0.33975 0.35266 0.35275 Eigenvalues --- 0.35974 0.36065 0.37336 0.38793 0.39098 Eigenvalues --- 0.41567 0.41597 0.43837 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56384 0.55912 0.17559 -0.17465 -0.15449 D67 R13 D3 D33 D46 1 0.15327 -0.12363 -0.11813 0.11715 -0.11219 RFO step: Lambda0=6.288500588D-10 Lambda=-5.21923403D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057290 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R2 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34832 0.00000 0.00000 0.00016 0.00016 4.34848 R5 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R6 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R8 4.34857 0.00000 0.00000 -0.00035 -0.00035 4.34822 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R13 2.61423 0.00000 0.00000 0.00002 0.00002 2.61425 R14 2.63217 -0.00003 0.00000 -0.00003 -0.00003 2.63214 R15 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R16 2.63213 -0.00002 0.00000 0.00001 0.00001 2.63214 R17 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07551 0.00000 0.00000 0.00001 0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68451 -0.00003 0.00000 -0.00021 -0.00021 2.68430 R23 2.68434 0.00001 0.00000 0.00014 0.00014 2.68448 R24 2.08724 0.00000 0.00000 0.00002 0.00002 2.08726 R25 2.06656 0.00000 0.00000 -0.00002 -0.00002 2.06654 A1 2.06891 0.00000 0.00000 0.00003 0.00003 2.06894 A2 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69859 0.00000 0.00000 -0.00015 -0.00015 1.69844 A5 2.07699 0.00000 0.00000 -0.00002 -0.00002 2.07697 A6 2.10595 0.00000 0.00000 0.00015 0.00015 2.10610 A7 1.73613 0.00000 0.00000 0.00013 0.00013 1.73626 A8 1.64408 0.00000 0.00000 -0.00020 -0.00020 1.64388 A9 2.02372 0.00000 0.00000 -0.00004 -0.00004 2.02368 A10 1.69848 0.00000 0.00000 0.00004 0.00004 1.69852 A11 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07694 A12 2.10618 0.00000 0.00000 -0.00014 -0.00014 2.10604 A13 1.73634 0.00000 0.00000 -0.00008 -0.00008 1.73626 A14 1.64370 0.00000 0.00000 0.00028 0.00028 1.64398 A15 2.02365 0.00000 0.00000 0.00004 0.00004 2.02369 A16 2.06896 0.00000 0.00000 -0.00003 -0.00003 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09664 0.00000 0.00000 0.00004 0.00004 2.09669 A19 1.54607 0.00000 0.00000 -0.00013 -0.00013 1.54594 A20 1.86841 0.00000 0.00000 -0.00006 -0.00006 1.86835 A21 1.78482 -0.00001 0.00000 0.00005 0.00005 1.78487 A22 2.22088 0.00000 0.00000 0.00008 0.00008 2.22095 A23 2.03258 0.00000 0.00000 0.00009 0.00009 2.03267 A24 1.90160 0.00000 0.00000 -0.00007 -0.00007 1.90152 A25 1.86835 0.00000 0.00000 0.00006 0.00006 1.86841 A26 1.54587 0.00000 0.00000 0.00025 0.00025 1.54612 A27 1.78510 -0.00001 0.00000 -0.00034 -0.00034 1.78476 A28 2.22094 0.00000 0.00000 -0.00010 -0.00010 2.22084 A29 1.90154 0.00001 0.00000 0.00002 0.00002 1.90156 A30 2.03259 0.00000 0.00000 0.00007 0.00007 2.03266 A31 1.92270 0.00000 0.00000 0.00005 0.00005 1.92275 A32 1.88604 0.00000 0.00000 -0.00008 -0.00008 1.88596 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A34 1.83821 0.00000 0.00000 0.00004 0.00004 1.83826 A35 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93666 A36 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A37 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A38 1.92279 0.00000 0.00000 -0.00007 -0.00007 1.92273 A39 1.88589 0.00000 0.00000 0.00009 0.00009 1.88598 A40 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A41 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A42 1.83827 0.00000 0.00000 -0.00003 -0.00003 1.83824 A43 1.84729 0.00000 0.00000 -0.00009 -0.00009 1.84720 A44 1.84737 -0.00002 0.00000 -0.00024 -0.00024 1.84713 A45 1.87261 0.00001 0.00000 -0.00003 -0.00003 1.87258 A46 1.91793 0.00000 0.00000 0.00001 0.00001 1.91794 A47 1.91219 0.00000 0.00000 0.00006 0.00006 1.91225 A48 1.91792 0.00001 0.00000 0.00004 0.00005 1.91796 A49 1.91226 -0.00001 0.00000 -0.00011 -0.00011 1.91216 A50 1.93004 0.00000 0.00000 0.00002 0.00002 1.93006 D1 -1.15245 0.00000 0.00000 0.00011 0.00011 -1.15234 D2 -2.98725 0.00000 0.00000 0.00005 0.00005 -2.98721 D3 0.58107 0.00000 0.00000 -0.00018 -0.00018 0.58088 D4 1.73960 0.00000 0.00000 0.00012 0.00012 1.73973 D5 -0.09521 0.00000 0.00000 0.00007 0.00007 -0.09514 D6 -2.81007 0.00000 0.00000 -0.00017 -0.00017 -2.81024 D7 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D8 2.89316 0.00000 0.00000 -0.00019 -0.00019 2.89297 D9 -2.89275 0.00000 0.00000 -0.00025 -0.00025 -2.89300 D10 0.00016 0.00000 0.00000 -0.00020 -0.00020 -0.00003 D11 -3.04023 0.00000 0.00000 0.00049 0.00049 -3.03975 D12 0.99614 0.00000 0.00000 0.00046 0.00046 0.99660 D13 -1.00187 0.00000 0.00000 0.00055 0.00055 -1.00132 D14 -0.92606 0.00000 0.00000 0.00046 0.00046 -0.92560 D15 3.11032 0.00000 0.00000 0.00044 0.00044 3.11075 D16 1.11231 0.00000 0.00000 0.00052 0.00052 1.11283 D17 1.11946 0.00000 0.00000 0.00039 0.00039 1.11985 D18 -1.12735 0.00000 0.00000 0.00037 0.00037 -1.12698 D19 -3.12536 0.00000 0.00000 0.00046 0.00046 -3.12490 D20 -0.55131 0.00000 0.00000 0.00103 0.00103 -0.55028 D21 -2.72630 0.00000 0.00000 0.00107 0.00107 -2.72523 D22 1.55719 0.00000 0.00000 0.00110 0.00110 1.55830 D23 1.21278 0.00000 0.00000 0.00076 0.00076 1.21354 D24 -0.96222 0.00000 0.00000 0.00081 0.00081 -0.96141 D25 -2.96191 0.00000 0.00000 0.00083 0.00083 -2.96107 D26 3.00463 0.00000 0.00000 0.00080 0.00080 3.00542 D27 0.82963 0.00000 0.00000 0.00084 0.00084 0.83047 D28 -1.17006 0.00000 0.00000 0.00087 0.00087 -1.16919 D29 1.15219 0.00000 0.00000 0.00017 0.00017 1.15236 D30 -1.73978 0.00000 0.00000 0.00012 0.00012 -1.73966 D31 2.98717 0.00000 0.00000 0.00010 0.00010 2.98727 D32 0.09519 0.00000 0.00000 0.00005 0.00005 0.09524 D33 -0.58085 0.00000 0.00000 -0.00016 -0.00016 -0.58101 D34 2.81035 0.00000 0.00000 -0.00020 -0.00020 2.81015 D35 -0.99684 0.00000 0.00000 0.00042 0.00042 -0.99642 D36 3.03955 0.00000 0.00000 0.00043 0.00043 3.03998 D37 1.00120 0.00000 0.00000 0.00032 0.00032 1.00153 D38 -3.11100 0.00000 0.00000 0.00044 0.00044 -3.11056 D39 0.92539 0.00000 0.00000 0.00044 0.00044 0.92583 D40 -1.11295 0.00000 0.00000 0.00034 0.00034 -1.11262 D41 1.12679 0.00000 0.00000 0.00034 0.00034 1.12714 D42 -1.12000 0.00000 0.00000 0.00035 0.00035 -1.11965 D43 3.12484 0.00000 0.00000 0.00025 0.00025 3.12508 D44 2.72457 0.00000 0.00000 0.00102 0.00102 2.72560 D45 -1.55897 0.00000 0.00000 0.00106 0.00106 -1.55791 D46 0.54965 0.00000 0.00000 0.00100 0.00100 0.55065 D47 0.96082 0.00000 0.00000 0.00083 0.00083 0.96164 D48 2.96046 0.00000 0.00000 0.00086 0.00086 2.96132 D49 -1.21411 0.00000 0.00000 0.00080 0.00080 -1.21331 D50 -0.83106 0.00000 0.00000 0.00077 0.00077 -0.83030 D51 1.16858 0.00000 0.00000 0.00080 0.00080 1.16939 D52 -3.00599 0.00000 0.00000 0.00074 0.00074 -3.00525 D53 0.00042 0.00000 0.00000 -0.00052 -0.00052 -0.00010 D54 1.77302 0.00000 0.00000 -0.00018 -0.00018 1.77285 D55 -1.91781 0.00001 0.00000 -0.00017 -0.00017 -1.91798 D56 -1.77248 0.00000 0.00000 -0.00033 -0.00033 -1.77281 D57 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D58 2.59247 0.00000 0.00000 0.00002 0.00002 2.59249 D59 1.91838 0.00000 0.00000 -0.00053 -0.00053 1.91785 D60 -2.59220 0.00000 0.00000 -0.00018 -0.00018 -2.59239 D61 0.00015 0.00000 0.00000 -0.00018 -0.00018 -0.00003 D62 2.16013 0.00000 0.00000 0.00077 0.00077 2.16090 D63 -2.47226 0.00000 0.00000 0.00067 0.00067 -2.47159 D64 0.18660 0.00000 0.00000 0.00084 0.00084 0.18744 D65 -2.16042 0.00000 0.00000 -0.00045 -0.00045 -2.16087 D66 -0.18685 0.00000 0.00000 -0.00053 -0.00053 -0.18738 D67 2.47206 0.00000 0.00000 -0.00058 -0.00058 2.47147 D68 0.00110 0.00000 0.00000 -0.00133 -0.00133 -0.00023 D69 2.16850 0.00000 0.00000 -0.00142 -0.00142 2.16708 D70 -2.09612 0.00000 0.00000 -0.00144 -0.00144 -2.09756 D71 -2.16617 0.00000 0.00000 -0.00139 -0.00139 -2.16756 D72 0.00123 0.00000 0.00000 -0.00148 -0.00148 -0.00025 D73 2.01980 0.00000 0.00000 -0.00151 -0.00151 2.01830 D74 2.09850 0.00000 0.00000 -0.00143 -0.00143 2.09707 D75 -2.01729 0.00000 0.00000 -0.00152 -0.00152 -2.01880 D76 0.00128 0.00000 0.00000 -0.00155 -0.00155 -0.00026 D77 -0.30066 -0.00001 0.00000 -0.00119 -0.00119 -0.30185 D78 1.78398 0.00001 0.00000 -0.00115 -0.00115 1.78283 D79 -2.37533 0.00000 0.00000 -0.00107 -0.00107 -2.37641 D80 0.30076 0.00000 0.00000 0.00106 0.00106 0.30182 D81 -1.78389 0.00000 0.00000 0.00104 0.00104 -1.78284 D82 2.37538 0.00000 0.00000 0.00106 0.00106 2.37644 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002715 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-2.578288D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785342 -0.706440 1.528801 2 6 0 1.108170 -1.366394 0.357357 3 6 0 1.107464 1.366396 0.358844 4 6 0 0.784976 0.704997 1.529576 5 1 0 0.318683 -1.246637 2.348652 6 1 0 0.318009 1.244044 2.350006 7 6 0 -0.716486 -0.691413 -0.871528 8 1 0 -0.388363 -1.345540 -1.667696 9 6 0 -0.716708 0.691988 -0.870821 10 1 0 -0.388872 1.346936 -1.666437 11 1 0 0.969801 2.445338 0.306928 12 1 0 0.971017 -2.445342 0.304222 13 6 0 2.115469 0.779622 -0.607451 14 1 0 1.944303 1.173159 -1.618459 15 1 0 3.112657 1.140661 -0.320291 16 6 0 2.115742 -0.778039 -0.608428 17 1 0 1.944466 -1.170376 -1.619886 18 1 0 3.113132 -1.139089 -0.321983 19 8 0 -1.780296 -1.144286 -0.094807 20 8 0 -1.780670 1.143780 -0.093680 21 6 0 -2.578841 -0.000574 0.173487 22 1 0 -3.467467 -0.000425 -0.482508 23 1 0 -2.877529 -0.001098 1.225472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.401919 2.732791 0.000000 4 C 1.411437 2.401919 1.382773 0.000000 5 H 1.087078 2.145434 3.377788 2.167300 0.000000 6 H 2.167295 3.377780 2.145446 1.087077 2.490682 7 C 2.831482 2.301114 3.012505 3.157475 3.427740 8 H 3.464625 2.518111 3.701210 3.975421 4.079306 9 C 3.157521 3.012563 2.300979 2.831454 3.898116 10 H 3.975510 3.701222 2.518166 3.464752 4.831997 11 H 3.385366 3.814576 1.088927 2.134904 4.268872 12 H 2.134912 1.088927 3.814571 3.385371 2.458074 13 C 2.922532 2.559471 1.514630 2.518465 4.009078 14 H 3.844649 3.324500 2.155775 3.387232 4.923009 15 H 3.499618 3.280626 2.129079 3.004981 4.541887 16 C 2.518499 1.514630 2.559461 2.922566 3.491894 17 H 3.387187 2.155760 3.324327 3.844548 4.289321 18 H 3.005195 2.129095 3.280805 3.499890 3.866885 19 O 3.067623 2.932067 3.853373 3.555150 3.222837 20 O 3.555303 3.853545 2.931835 3.067578 4.010781 21 C 3.694976 3.936156 3.935963 3.694871 3.831404 22 H 4.757121 4.848473 4.848305 4.757034 4.889114 23 H 3.742478 4.301564 4.301309 3.742325 3.609525 6 7 8 9 10 6 H 0.000000 7 C 3.898006 0.000000 8 H 4.831856 1.081401 0.000000 9 C 3.427700 1.383401 2.212315 0.000000 10 H 4.079471 2.212257 2.692476 1.081406 0.000000 11 H 2.458070 3.751203 4.484919 2.702895 2.635649 12 H 4.268867 2.703020 2.635515 3.751264 4.484882 13 C 3.491862 3.202132 3.451030 2.845746 2.777593 14 H 4.289356 3.333816 3.433307 2.805613 2.340130 15 H 3.866683 4.280501 4.500426 3.894666 3.757041 16 C 4.009114 2.845741 2.777526 3.201968 3.450796 17 H 4.922888 2.805371 2.339885 3.333368 3.432709 18 H 4.542198 3.894661 3.756865 4.280390 4.500212 19 O 4.010501 1.392868 2.109966 2.259496 3.257648 20 O 3.222749 2.259528 3.257722 1.392868 2.109962 21 C 3.831194 2.244478 3.161816 2.244496 3.161815 22 H 4.888933 2.862987 3.562987 2.863023 3.562979 23 H 3.609213 3.089345 4.046467 3.089331 4.046450 11 12 13 14 15 11 H 0.000000 12 H 4.890681 0.000000 13 C 2.218840 3.541371 0.000000 14 H 2.505036 4.211595 1.098320 0.000000 15 H 2.586003 4.223276 1.098724 1.746810 0.000000 16 C 3.541358 2.218834 1.557661 2.203798 2.181347 17 H 4.211409 2.505061 2.203805 2.343535 2.897328 18 H 4.223448 2.585940 2.181347 2.897154 2.279751 19 O 4.539804 3.069477 4.375067 4.643781 5.404888 20 O 3.069142 4.540033 3.946704 4.025076 4.898572 21 C 4.311978 4.312246 4.822356 5.004753 5.825752 22 H 5.127798 5.128030 5.638551 5.652870 6.680301 23 H 4.650885 4.651273 5.375794 5.719868 6.290893 16 17 18 19 20 16 C 0.000000 17 H 1.098322 0.000000 18 H 1.098724 1.746801 0.000000 19 O 3.946777 4.024971 4.898701 0.000000 20 O 4.374972 4.643410 5.404897 2.288066 0.000000 21 C 4.822339 5.004491 5.825827 1.420469 1.420564 22 H 5.638507 5.652559 6.680315 2.074916 2.075012 23 H 5.375833 5.719695 6.291078 2.062508 2.062525 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.093566 1.806993 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813738 -0.705831 1.466702 2 6 0 1.102968 -1.366417 0.286867 3 6 0 1.102759 1.366374 0.287022 4 6 0 0.813629 0.705606 1.466789 5 1 0 0.370524 -1.245542 2.299776 6 1 0 0.370303 1.245139 2.299917 7 6 0 -0.755829 -0.691708 -0.889895 8 1 0 -0.450619 -1.346284 -1.694760 9 6 0 -0.755801 0.691693 -0.889867 10 1 0 -0.450644 1.346192 -1.694819 11 1 0 0.963853 2.445315 0.238513 12 1 0 0.964178 -2.445366 0.238193 13 6 0 2.082742 0.778945 -0.707294 14 1 0 1.882922 1.172018 -1.713213 15 1 0 3.087762 1.139946 -0.448825 16 6 0 2.082728 -0.778716 -0.707508 17 1 0 1.882654 -1.171517 -1.713484 18 1 0 3.087810 -1.139805 -0.449402 19 8 0 -1.797165 -1.144009 -0.082973 20 8 0 -1.797127 1.144057 -0.082967 21 6 0 -2.587556 -0.000023 0.207386 22 1 0 -3.494502 -0.000035 -0.423039 23 1 0 -2.856168 0.000022 1.267450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534483 0.9990564 0.9274294 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1468743103 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000096 0.000007 -0.000025 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586533 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002476 0.000000173 0.000000512 2 6 -0.000000839 0.000000094 -0.000001472 3 6 0.000002857 -0.000000049 0.000003314 4 6 -0.000000630 0.000000385 -0.000001869 5 1 0.000000971 0.000000382 -0.000000373 6 1 0.000001077 0.000000233 -0.000000048 7 6 -0.000006267 0.000005313 0.000005551 8 1 -0.000003279 0.000001669 -0.000001314 9 6 0.000002307 0.000000421 -0.000004233 10 1 0.000001409 0.000002043 0.000002454 11 1 -0.000000313 -0.000000029 -0.000001398 12 1 0.000001056 -0.000000087 0.000000990 13 6 -0.000001264 -0.000000990 -0.000001262 14 1 -0.000001170 -0.000000013 -0.000000822 15 1 -0.000000069 0.000000175 -0.000001867 16 6 0.000000026 -0.000000853 -0.000001171 17 1 -0.000000553 -0.000000017 -0.000001095 18 1 -0.000000435 -0.000000127 -0.000001476 19 8 0.000015145 -0.000023452 -0.000000286 20 8 -0.000015663 -0.000020199 -0.000001670 21 6 0.000002373 0.000033155 0.000003294 22 1 -0.000000664 0.000004887 0.000002301 23 1 0.000001449 -0.000003113 0.000001939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033155 RMS 0.000006371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020381 RMS 0.000002620 Search for a saddle point. Step number 13 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 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03888 0.00050 0.00212 0.00345 0.00545 Eigenvalues --- 0.01345 0.01444 0.01494 0.01605 0.02304 Eigenvalues --- 0.02423 0.02532 0.02821 0.03211 0.03539 Eigenvalues --- 0.03634 0.04080 0.04362 0.04646 0.05173 Eigenvalues --- 0.05191 0.05472 0.07017 0.07206 0.07500 Eigenvalues --- 0.07507 0.07956 0.08524 0.09165 0.09534 Eigenvalues --- 0.09589 0.10176 0.10658 0.10992 0.11804 Eigenvalues --- 0.11867 0.12662 0.14572 0.18603 0.18954 Eigenvalues --- 0.23124 0.25510 0.25849 0.25894 0.28659 Eigenvalues --- 0.29265 0.29886 0.30411 0.31512 0.31912 Eigenvalues --- 0.31959 0.32760 0.33980 0.35266 0.35275 Eigenvalues --- 0.35974 0.36065 0.37368 0.38793 0.39105 Eigenvalues --- 0.41565 0.41601 0.43836 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56452 0.55827 0.17569 -0.17474 -0.15389 D67 R13 D3 D33 D20 1 0.15254 -0.12348 -0.11857 0.11682 0.11270 RFO step: Lambda0=8.870264245D-11 Lambda=-1.03818423D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010044 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34848 0.00000 0.00000 -0.00010 -0.00010 4.34838 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34822 0.00000 0.00000 0.00008 0.00008 4.34830 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63214 0.00000 0.00000 -0.00001 -0.00001 2.63213 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68430 0.00002 0.00000 0.00013 0.00013 2.68442 R23 2.68448 -0.00002 0.00000 -0.00011 -0.00011 2.68437 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69844 0.00000 0.00000 0.00004 0.00004 1.69848 A5 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07695 A6 2.10610 0.00000 0.00000 -0.00002 -0.00002 2.10608 A7 1.73626 0.00000 0.00000 0.00001 0.00001 1.73627 A8 1.64388 0.00000 0.00000 0.00003 0.00003 1.64391 A9 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69852 0.00000 0.00000 -0.00001 -0.00001 1.69851 A11 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A12 2.10604 0.00000 0.00000 0.00001 0.00001 2.10606 A13 1.73626 0.00000 0.00000 -0.00001 -0.00001 1.73625 A14 1.64398 0.00000 0.00000 -0.00003 -0.00003 1.64395 A15 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02369 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A18 2.09669 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.54594 0.00000 0.00000 0.00007 0.00007 1.54602 A20 1.86835 0.00000 0.00000 0.00002 0.00002 1.86837 A21 1.78487 0.00000 0.00000 -0.00001 -0.00001 1.78486 A22 2.22095 0.00000 0.00000 -0.00006 -0.00006 2.22089 A23 2.03267 0.00000 0.00000 -0.00002 -0.00002 2.03265 A24 1.90152 0.00000 0.00000 0.00004 0.00004 1.90156 A25 1.86841 0.00000 0.00000 -0.00002 -0.00002 1.86839 A26 1.54612 0.00000 0.00000 -0.00006 -0.00006 1.54606 A27 1.78476 0.00000 0.00000 0.00007 0.00007 1.78483 A28 2.22084 0.00000 0.00000 0.00005 0.00005 2.22089 A29 1.90156 0.00000 0.00000 -0.00002 -0.00002 1.90155 A30 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A31 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A32 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A34 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A35 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A38 1.92273 0.00000 0.00000 0.00001 0.00001 1.92273 A39 1.88598 0.00000 0.00000 0.00000 0.00000 1.88598 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A43 1.84720 -0.00001 0.00000 -0.00001 -0.00001 1.84719 A44 1.84713 0.00001 0.00000 0.00008 0.00008 1.84722 A45 1.87258 0.00000 0.00000 0.00002 0.00002 1.87260 A46 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A47 1.91225 0.00000 0.00000 -0.00006 -0.00006 1.91219 A48 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A49 1.91216 0.00000 0.00000 0.00006 0.00006 1.91222 A50 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 D1 -1.15234 0.00000 0.00000 0.00001 0.00001 -1.15233 D2 -2.98721 0.00000 0.00000 -0.00002 -0.00002 -2.98723 D3 0.58088 0.00000 0.00000 0.00006 0.00006 0.58094 D4 1.73973 0.00000 0.00000 -0.00002 -0.00002 1.73970 D5 -0.09514 0.00000 0.00000 -0.00005 -0.00005 -0.09519 D6 -2.81024 0.00000 0.00000 0.00003 0.00003 -2.81021 D7 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D8 2.89297 0.00000 0.00000 0.00000 0.00000 2.89297 D9 -2.89300 0.00000 0.00000 0.00001 0.00001 -2.89300 D10 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D11 -3.03975 0.00000 0.00000 -0.00008 -0.00008 -3.03983 D12 0.99660 0.00000 0.00000 -0.00004 -0.00004 0.99656 D13 -1.00132 0.00000 0.00000 -0.00009 -0.00009 -1.00141 D14 -0.92560 0.00000 0.00000 -0.00008 -0.00008 -0.92568 D15 3.11075 0.00000 0.00000 -0.00004 -0.00004 3.11071 D16 1.11283 0.00000 0.00000 -0.00009 -0.00009 1.11274 D17 1.11985 0.00000 0.00000 -0.00007 -0.00007 1.11978 D18 -1.12698 0.00000 0.00000 -0.00003 -0.00003 -1.12701 D19 -3.12490 0.00000 0.00000 -0.00008 -0.00008 -3.12498 D20 -0.55028 0.00000 0.00000 -0.00010 -0.00010 -0.55038 D21 -2.72523 0.00000 0.00000 -0.00010 -0.00010 -2.72533 D22 1.55830 0.00000 0.00000 -0.00011 -0.00011 1.55819 D23 1.21354 0.00000 0.00000 -0.00005 -0.00005 1.21349 D24 -0.96141 0.00000 0.00000 -0.00004 -0.00004 -0.96146 D25 -2.96107 0.00000 0.00000 -0.00005 -0.00005 -2.96112 D26 3.00542 0.00000 0.00000 -0.00002 -0.00002 3.00540 D27 0.83047 0.00000 0.00000 -0.00002 -0.00002 0.83045 D28 -1.16919 0.00000 0.00000 -0.00003 -0.00003 -1.16922 D29 1.15236 0.00000 0.00000 -0.00001 -0.00001 1.15236 D30 -1.73966 0.00000 0.00000 -0.00002 -0.00002 -1.73969 D31 2.98727 0.00000 0.00000 -0.00002 -0.00002 2.98725 D32 0.09524 0.00000 0.00000 -0.00003 -0.00003 0.09521 D33 -0.58101 0.00000 0.00000 0.00003 0.00003 -0.58098 D34 2.81015 0.00000 0.00000 0.00002 0.00002 2.81017 D35 -0.99642 0.00000 0.00000 -0.00004 -0.00004 -0.99645 D36 3.03998 0.00000 0.00000 -0.00006 -0.00006 3.03991 D37 1.00153 0.00000 0.00000 -0.00003 -0.00003 1.00150 D38 -3.11056 0.00000 0.00000 -0.00004 -0.00004 -3.11061 D39 0.92583 0.00000 0.00000 -0.00007 -0.00007 0.92576 D40 -1.11262 0.00000 0.00000 -0.00004 -0.00004 -1.11266 D41 1.12714 0.00000 0.00000 -0.00003 -0.00003 1.12711 D42 -1.11965 0.00000 0.00000 -0.00006 -0.00006 -1.11971 D43 3.12508 0.00000 0.00000 -0.00003 -0.00003 3.12506 D44 2.72560 0.00000 0.00000 -0.00008 -0.00008 2.72552 D45 -1.55791 0.00000 0.00000 -0.00008 -0.00008 -1.55799 D46 0.55065 0.00000 0.00000 -0.00008 -0.00008 0.55057 D47 0.96164 0.00000 0.00000 -0.00005 -0.00005 0.96160 D48 2.96132 0.00000 0.00000 -0.00005 -0.00005 2.96127 D49 -1.21331 0.00000 0.00000 -0.00005 -0.00005 -1.21336 D50 -0.83030 0.00000 0.00000 -0.00002 -0.00002 -0.83032 D51 1.16939 0.00000 0.00000 -0.00003 -0.00003 1.16936 D52 -3.00525 0.00000 0.00000 -0.00003 -0.00003 -3.00527 D53 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D54 1.77285 0.00000 0.00000 -0.00003 -0.00003 1.77281 D55 -1.91798 0.00000 0.00000 -0.00002 -0.00002 -1.91800 D56 -1.77281 0.00000 0.00000 -0.00004 -0.00004 -1.77286 D57 0.00013 0.00000 0.00000 -0.00012 -0.00012 0.00002 D58 2.59249 0.00000 0.00000 -0.00010 -0.00010 2.59239 D59 1.91785 0.00000 0.00000 0.00005 0.00005 1.91790 D60 -2.59239 0.00000 0.00000 -0.00002 -0.00002 -2.59241 D61 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D62 2.16090 0.00000 0.00000 -0.00018 -0.00018 2.16072 D63 -2.47159 0.00000 0.00000 -0.00011 -0.00011 -2.47170 D64 0.18744 0.00000 0.00000 -0.00021 -0.00021 0.18723 D65 -2.16087 0.00000 0.00000 0.00020 0.00020 -2.16067 D66 -0.18738 0.00000 0.00000 0.00020 0.00020 -0.18718 D67 2.47147 0.00000 0.00000 0.00024 0.00024 2.47171 D68 -0.00023 0.00000 0.00000 0.00011 0.00011 -0.00012 D69 2.16708 0.00000 0.00000 0.00011 0.00011 2.16719 D70 -2.09756 0.00000 0.00000 0.00012 0.00012 -2.09745 D71 -2.16756 0.00000 0.00000 0.00011 0.00011 -2.16745 D72 -0.00025 0.00000 0.00000 0.00011 0.00011 -0.00013 D73 2.01830 0.00000 0.00000 0.00012 0.00012 2.01841 D74 2.09707 0.00000 0.00000 0.00012 0.00012 2.09719 D75 -2.01880 0.00000 0.00000 0.00012 0.00012 -2.01869 D76 -0.00026 0.00000 0.00000 0.00012 0.00012 -0.00014 D77 -0.30185 0.00000 0.00000 0.00034 0.00034 -0.30151 D78 1.78283 0.00000 0.00000 0.00034 0.00034 1.78317 D79 -2.37641 0.00000 0.00000 0.00029 0.00029 -2.37612 D80 0.30182 0.00000 0.00000 -0.00033 -0.00033 0.30149 D81 -1.78284 0.00000 0.00000 -0.00035 -0.00035 -1.78319 D82 2.37644 0.00000 0.00000 -0.00036 -0.00036 2.37608 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-5.146492D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3011 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.301 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4206 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5416 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1307 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7622 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3137 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0014 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6707 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4802 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1876 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9484 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3181 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6674 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4802 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1932 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.949 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.541 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7617 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1312 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5761 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0486 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2655 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2513 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4634 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9492 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0522 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5863 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2594 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2447 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9515 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4627 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1654 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0575 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8252 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3243 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9626 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1841 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8259 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1642 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0586 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.963 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.184 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3233 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8367 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8329 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2909 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8899 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5638 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.891 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5586 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5845 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.024 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1543 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2822 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6789 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4513 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0148 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.755 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7569 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0019 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1647 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.1011 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3715 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0329 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2329 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7603 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.163 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5712 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0438 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5287 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1441 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2837 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5307 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0848 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6569 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1981 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5827 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9895 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0255 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6754 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1579 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.457 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2894 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0098 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0906 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1778 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3833 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2221 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0462 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7482 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5802 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1515 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0541 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1653 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2614 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5498 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.098 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6713 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5175 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5724 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 67.0009 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1879 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0058 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5766 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8922 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5748 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0077 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5389 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8847 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5328 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0017 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.8103 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6119 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7397 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.8088 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7361 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6049 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0132 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1646 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1815 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1918 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0141 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6398 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1533 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6689 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.015 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2947 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1487 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.158 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2932 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.1495 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 136.1599 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785342 -0.706440 1.528801 2 6 0 1.108170 -1.366394 0.357357 3 6 0 1.107464 1.366396 0.358844 4 6 0 0.784976 0.704997 1.529576 5 1 0 0.318683 -1.246637 2.348652 6 1 0 0.318009 1.244044 2.350006 7 6 0 -0.716486 -0.691413 -0.871528 8 1 0 -0.388363 -1.345540 -1.667696 9 6 0 -0.716708 0.691988 -0.870821 10 1 0 -0.388872 1.346936 -1.666437 11 1 0 0.969801 2.445338 0.306928 12 1 0 0.971017 -2.445342 0.304222 13 6 0 2.115469 0.779622 -0.607451 14 1 0 1.944303 1.173159 -1.618459 15 1 0 3.112657 1.140661 -0.320291 16 6 0 2.115742 -0.778039 -0.608428 17 1 0 1.944466 -1.170376 -1.619886 18 1 0 3.113132 -1.139089 -0.321983 19 8 0 -1.780296 -1.144286 -0.094807 20 8 0 -1.780670 1.143780 -0.093680 21 6 0 -2.578841 -0.000574 0.173487 22 1 0 -3.467467 -0.000425 -0.482508 23 1 0 -2.877529 -0.001098 1.225472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.401919 2.732791 0.000000 4 C 1.411437 2.401919 1.382773 0.000000 5 H 1.087078 2.145434 3.377788 2.167300 0.000000 6 H 2.167295 3.377780 2.145446 1.087077 2.490682 7 C 2.831482 2.301114 3.012505 3.157475 3.427740 8 H 3.464625 2.518111 3.701210 3.975421 4.079306 9 C 3.157521 3.012563 2.300979 2.831454 3.898116 10 H 3.975510 3.701222 2.518166 3.464752 4.831997 11 H 3.385366 3.814576 1.088927 2.134904 4.268872 12 H 2.134912 1.088927 3.814571 3.385371 2.458074 13 C 2.922532 2.559471 1.514630 2.518465 4.009078 14 H 3.844649 3.324500 2.155775 3.387232 4.923009 15 H 3.499618 3.280626 2.129079 3.004981 4.541887 16 C 2.518499 1.514630 2.559461 2.922566 3.491894 17 H 3.387187 2.155760 3.324327 3.844548 4.289321 18 H 3.005195 2.129095 3.280805 3.499890 3.866885 19 O 3.067623 2.932067 3.853373 3.555150 3.222837 20 O 3.555303 3.853545 2.931835 3.067578 4.010781 21 C 3.694976 3.936156 3.935963 3.694871 3.831404 22 H 4.757121 4.848473 4.848305 4.757034 4.889114 23 H 3.742478 4.301564 4.301309 3.742325 3.609525 6 7 8 9 10 6 H 0.000000 7 C 3.898006 0.000000 8 H 4.831856 1.081401 0.000000 9 C 3.427700 1.383401 2.212315 0.000000 10 H 4.079471 2.212257 2.692476 1.081406 0.000000 11 H 2.458070 3.751203 4.484919 2.702895 2.635649 12 H 4.268867 2.703020 2.635515 3.751264 4.484882 13 C 3.491862 3.202132 3.451030 2.845746 2.777593 14 H 4.289356 3.333816 3.433307 2.805613 2.340130 15 H 3.866683 4.280501 4.500426 3.894666 3.757041 16 C 4.009114 2.845741 2.777526 3.201968 3.450796 17 H 4.922888 2.805371 2.339885 3.333368 3.432709 18 H 4.542198 3.894661 3.756865 4.280390 4.500212 19 O 4.010501 1.392868 2.109966 2.259496 3.257648 20 O 3.222749 2.259528 3.257722 1.392868 2.109962 21 C 3.831194 2.244478 3.161816 2.244496 3.161815 22 H 4.888933 2.862987 3.562987 2.863023 3.562979 23 H 3.609213 3.089345 4.046467 3.089331 4.046450 11 12 13 14 15 11 H 0.000000 12 H 4.890681 0.000000 13 C 2.218840 3.541371 0.000000 14 H 2.505036 4.211595 1.098320 0.000000 15 H 2.586003 4.223276 1.098724 1.746810 0.000000 16 C 3.541358 2.218834 1.557661 2.203798 2.181347 17 H 4.211409 2.505061 2.203805 2.343535 2.897328 18 H 4.223448 2.585940 2.181347 2.897154 2.279751 19 O 4.539804 3.069477 4.375067 4.643781 5.404888 20 O 3.069142 4.540033 3.946704 4.025076 4.898572 21 C 4.311978 4.312246 4.822356 5.004753 5.825752 22 H 5.127798 5.128030 5.638551 5.652870 6.680301 23 H 4.650885 4.651273 5.375794 5.719868 6.290893 16 17 18 19 20 16 C 0.000000 17 H 1.098322 0.000000 18 H 1.098724 1.746801 0.000000 19 O 3.946777 4.024971 4.898701 0.000000 20 O 4.374972 4.643410 5.404897 2.288066 0.000000 21 C 4.822339 5.004491 5.825827 1.420469 1.420564 22 H 5.638507 5.652559 6.680315 2.074916 2.075012 23 H 5.375833 5.719695 6.291078 2.062508 2.062525 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.093566 1.806993 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813738 -0.705831 1.466702 2 6 0 1.102968 -1.366417 0.286867 3 6 0 1.102759 1.366374 0.287022 4 6 0 0.813629 0.705606 1.466789 5 1 0 0.370524 -1.245542 2.299776 6 1 0 0.370303 1.245139 2.299917 7 6 0 -0.755829 -0.691708 -0.889895 8 1 0 -0.450619 -1.346284 -1.694760 9 6 0 -0.755801 0.691693 -0.889867 10 1 0 -0.450644 1.346192 -1.694819 11 1 0 0.963853 2.445315 0.238513 12 1 0 0.964178 -2.445366 0.238193 13 6 0 2.082742 0.778945 -0.707294 14 1 0 1.882922 1.172018 -1.713213 15 1 0 3.087762 1.139946 -0.448825 16 6 0 2.082728 -0.778716 -0.707508 17 1 0 1.882654 -1.171517 -1.713484 18 1 0 3.087810 -1.139805 -0.449402 19 8 0 -1.797165 -1.144009 -0.082973 20 8 0 -1.797127 1.144057 -0.082967 21 6 0 -2.587556 -0.000023 0.207386 22 1 0 -3.494502 -0.000035 -0.423039 23 1 0 -2.856168 0.000022 1.267450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534483 0.9990564 0.9274294 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81301 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85913 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98559 1.01134 Alpha virt. eigenvalues -- 1.05344 1.07615 1.12040 1.12969 1.14032 Alpha virt. eigenvalues -- 1.14813 1.19961 1.20299 1.25153 1.28997 Alpha virt. eigenvalues -- 1.31430 1.32934 1.39990 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56392 1.58414 Alpha virt. eigenvalues -- 1.62899 1.64405 1.67980 1.73244 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85800 1.87088 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01547 2.02323 2.05929 2.07782 Alpha virt. eigenvalues -- 2.09880 2.11356 2.18118 2.18367 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27828 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44861 2.45990 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55037 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76755 2.80347 2.88870 2.89678 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01183 4.12434 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28838 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00003 -0.00003 -0.00021 0.00032 3 2PX -0.00007 -0.00001 0.00004 0.00009 -0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00086 0.00045 0.00056 0.00021 -0.00042 7 3PX 0.00009 -0.00003 -0.00004 -0.00015 0.00041 8 3PY -0.00026 0.00013 -0.00012 0.00018 -0.00110 9 3PZ 0.00032 -0.00010 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 17 2S -0.00013 -0.00002 0.00008 -0.00040 0.00093 18 2PX -0.00005 -0.00002 -0.00004 0.00006 -0.00005 19 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 21 3S 0.00104 -0.00001 -0.00054 0.00144 -0.00417 22 3PX 0.00011 0.00010 0.00018 -0.00078 0.00116 23 3PY 0.00042 -0.00003 -0.00038 0.00028 -0.00133 24 3PZ -0.00028 -0.00016 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 29 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 30 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00004 -0.00013 0.00008 -0.00039 -0.00093 33 2PX 0.00000 -0.00005 -0.00004 0.00006 0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00043 0.00095 -0.00054 0.00142 0.00418 37 3PX 0.00004 0.00014 0.00018 -0.00077 -0.00117 38 3PY 0.00020 -0.00038 0.00038 -0.00027 -0.00134 39 3PZ -0.00003 -0.00032 -0.00029 -0.00005 0.00027 40 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 44 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 45 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 46 4 C 1S -0.00002 0.00002 -0.00001 -0.00016 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4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04237 0.02812 0.00000 0.01373 0.00400 187 2S 0.02201 0.01756 0.00000 0.00990 0.00634 188 23 H 1S 0.03952 0.00465 0.00000 0.04426 -0.00138 189 2S 0.02206 0.00352 0.00000 0.03579 -0.00403 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00043 0.00000 0.00467 0.00000 187 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00139 0.00000 189 2S -0.00220 0.00714 0.00000 0.00042 0.00000 186 187 188 189 186 22 H 1S 0.22402 187 2S 0.12519 0.21158 188 23 H 1S -0.00071 -0.01251 0.22384 189 2S -0.01130 -0.04312 0.11187 0.15545 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60695 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49775 7 3PX 0.40281 8 3PY 0.20002 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60225 19 2PY 0.72574 20 2PZ 0.69719 21 3S 0.58677 22 3PX 0.33974 23 3PY 0.24542 24 3PZ 0.24616 25 4XX -0.01607 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60227 34 2PY 0.72574 35 2PZ 0.69717 36 3S 0.58679 37 3PX 0.33969 38 3PY 0.24544 39 3PZ 0.24618 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60696 49 2PY 0.74878 50 2PZ 0.72129 51 3S 0.49775 52 3PX 0.40281 53 3PY 0.20002 54 3PZ 0.21533 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00313 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60645 68 2PY 0.75458 69 2PZ 0.64390 70 3S 0.48907 71 3PX 0.27375 72 3PY 0.17607 73 3PZ 0.24778 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31107 82 9 C 1S 1.99220 83 2S 0.70367 84 2PX 0.60645 85 2PY 0.75457 86 2PZ 0.64391 87 3S 0.48908 88 3PX 0.27376 89 3PY 0.17608 90 3PZ 0.24777 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00146 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31108 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53316 102 2S 0.34211 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70886 106 2PY 0.68425 107 2PZ 0.71024 108 3S 0.58576 109 3PX 0.31162 110 3PY 0.27242 111 3PZ 0.30475 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00536 117 4YZ 0.00752 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70887 125 2PY 0.68425 126 2PZ 0.71024 127 3S 0.58577 128 3PX 0.31163 129 3PY 0.27242 130 3PZ 0.30475 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00535 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89848 143 2PX 0.90461 144 2PY 0.96627 145 2PZ 1.04402 146 3S 1.01129 147 3PX 0.48631 148 3PY 0.56109 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90459 159 2PY 0.96624 160 2PZ 1.04403 161 3S 1.01133 162 3PX 0.48631 163 3PY 0.56110 164 3PZ 0.60067 165 4XX 0.00298 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00583 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67629 174 2PY 0.53364 175 2PZ 0.77484 176 3S 0.44897 177 3PX 0.18877 178 3PY 0.10123 179 3PZ 0.28848 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01634 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33335 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863698 0.567578 -0.040452 0.513837 0.366953 -0.050068 2 C 0.567578 4.996732 -0.023077 -0.040451 -0.049076 0.005863 3 C -0.040452 -0.023077 4.996755 0.567553 0.005863 -0.049075 4 C 0.513837 -0.040451 0.567553 4.863755 -0.050070 0.366954 5 H 0.366953 -0.049076 0.005863 -0.050070 0.612031 -0.007056 6 H -0.050068 0.005863 -0.049075 0.366954 -0.007056 0.612028 7 C -0.014274 0.108666 -0.005096 -0.027141 0.000046 0.000247 8 H -0.000242 -0.025385 0.001566 0.001156 -0.000105 0.000012 9 C -0.027133 -0.005097 0.108679 -0.014283 0.000247 0.000046 10 H 0.001155 0.001566 -0.025387 -0.000241 0.000012 -0.000105 11 H 0.007059 0.000197 0.361729 -0.038391 -0.000146 -0.007911 12 H -0.038390 0.361727 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030115 -0.035092 0.371234 -0.024796 -0.000116 0.005622 14 H 0.000899 0.001630 -0.037705 0.003490 0.000016 -0.000185 15 H 0.001828 0.002204 -0.034291 -0.005808 -0.000002 -0.000064 16 C -0.024796 0.371246 -0.035088 -0.030119 0.005622 -0.000116 17 H 0.003489 -0.037711 0.001628 0.000899 -0.000185 0.000016 18 H -0.005804 -0.034289 0.002206 0.001826 -0.000064 -0.000002 19 O 0.001624 -0.020438 -0.000063 0.002496 0.000455 -0.000013 20 O 0.002494 -0.000063 -0.020449 0.001624 -0.000013 0.000455 21 C 0.002093 0.001062 0.001062 0.002094 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000026 0.000223 0.000223 -0.000026 0.000087 0.000087 7 8 9 10 11 12 1 C -0.014274 -0.000242 -0.027133 0.001155 0.007059 -0.038390 2 C 0.108666 -0.025385 -0.005097 0.001566 0.000197 0.361727 3 C -0.005096 0.001566 0.108679 -0.025387 0.361729 0.000197 4 C -0.027141 0.001156 -0.014283 -0.000241 -0.038391 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925851 0.363410 0.511381 -0.045555 0.000945 -0.008924 8 H 0.363410 0.566948 -0.045552 -0.000241 -0.000045 0.000007 9 C 0.511381 -0.045552 4.925861 0.363410 -0.008926 0.000944 10 H -0.045555 -0.000241 0.363410 0.566967 0.000006 -0.000045 11 H 0.000945 -0.000045 -0.008926 0.000006 0.610151 -0.000003 12 H -0.008924 0.000007 0.000944 -0.000045 -0.000003 0.610156 13 C -0.008677 0.000178 -0.016336 -0.002064 -0.053190 0.005215 14 H 0.000463 -0.000510 -0.005286 0.007910 -0.001212 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000542 -0.000109 16 C -0.016325 -0.002068 -0.008675 0.000177 0.005215 -0.053193 17 H -0.005290 0.007914 0.000464 -0.000511 -0.000165 -0.001210 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000543 19 O 0.232649 -0.034865 -0.040902 0.002095 -0.000014 0.000694 20 O -0.040899 0.002095 0.232640 -0.034868 0.000695 -0.000014 21 C -0.062520 0.005511 -0.062515 0.005511 -0.000074 -0.000074 22 H 0.005053 0.000722 0.005054 0.000722 0.000000 0.000000 23 H 0.005088 -0.000316 0.005087 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030115 0.000899 0.001828 -0.024796 0.003489 -0.005804 2 C -0.035092 0.001630 0.002204 0.371246 -0.037711 -0.034289 3 C 0.371234 -0.037705 -0.034291 -0.035088 0.001628 0.002206 4 C -0.024796 0.003490 -0.005808 -0.030119 0.000899 0.001826 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008677 0.000463 0.000388 -0.016325 -0.005290 0.002106 8 H 0.000178 -0.000510 0.000014 -0.002068 0.007914 -0.000275 9 C -0.016336 -0.005286 0.002106 -0.008675 0.000464 0.000388 10 H -0.002064 0.007910 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053190 -0.001212 -0.000542 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053193 -0.001210 -0.000543 13 C 5.075079 0.356913 0.368643 0.329147 -0.028743 -0.035153 14 H 0.356913 0.625237 -0.043448 -0.028745 -0.011487 0.004710 15 H 0.368643 -0.043448 0.601472 -0.035154 0.004712 -0.010679 16 C 0.329147 -0.028745 -0.035154 5.075078 0.356908 0.368643 17 H -0.028743 -0.011487 0.004712 0.356908 0.625253 -0.043451 18 H -0.035153 0.004710 -0.010679 0.368643 -0.043451 0.601472 19 O 0.000172 -0.000004 -0.000001 0.000366 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001624 0.002494 0.002093 0.000173 -0.000026 2 C -0.020438 -0.000063 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020449 0.001062 -0.000104 0.000223 4 C 0.002496 0.001624 0.002094 0.000173 -0.000026 5 H 0.000455 -0.000013 0.000109 0.000002 0.000087 6 H -0.000013 0.000455 0.000109 0.000002 0.000087 7 C 0.232649 -0.040899 -0.062520 0.005053 0.005088 8 H -0.034865 0.002095 0.005511 0.000722 -0.000316 9 C -0.040902 0.232640 -0.062515 0.005054 0.005087 10 H 0.002095 -0.034868 0.005511 0.000722 -0.000316 11 H -0.000014 0.000695 -0.000074 0.000000 0.000003 12 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000367 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000366 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198844 -0.046025 0.265689 -0.050486 -0.034073 20 O -0.046025 8.198915 0.265657 -0.050475 -0.034072 21 C 0.265689 0.265657 4.653416 0.344917 0.370050 22 H -0.050486 -0.050475 0.344917 0.685977 -0.067636 23 H -0.034073 -0.034072 0.370050 -0.067636 0.603036 Mulliken charges: 1 1 C -0.101579 2 C -0.147909 3 C -0.147908 4 C -0.101590 5 H 0.123301 6 H 0.123301 7 C 0.078408 8 H 0.160071 9 C 0.078400 10 H 0.160061 11 H 0.124727 12 H 0.124724 13 C -0.278291 14 H 0.127348 15 H 0.149028 16 C -0.278299 17 H 0.127344 18 H 0.149026 19 O -0.478316 20 O -0.478349 21 C 0.207915 22 H 0.126003 23 H 0.152585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021723 2 C -0.023185 3 C -0.023181 4 C 0.021711 7 C 0.238479 9 C 0.238460 13 C -0.001915 16 C -0.001929 19 O -0.478316 20 O -0.478349 21 C 0.486503 Electronic spatial extent (au): = 1485.1637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0003 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5566 YY= -66.3028 ZZ= -62.1438 XY= 0.0004 XZ= -2.8234 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4445 YY= -2.3017 ZZ= 1.8573 XY= 0.0004 XZ= -2.8234 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7723 YYY= -0.0013 ZZZ= -0.9015 XYY= 4.0792 XXY= -0.0008 XXZ= 0.4493 XZZ= -11.0202 YZZ= -0.0004 YYZ= -2.8063 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8994 YYYY= -453.5168 ZZZZ= -374.8131 XXXY= 0.0024 XXXZ= -18.8621 YYYX= 0.0000 YYYZ= 0.0009 ZZZX= -10.3966 ZZZY= -0.0020 XXYY= -281.2222 XXZZ= -255.2254 YYZZ= -134.4994 XXYZ= 0.0018 YYXZ= -1.1856 ZZXY= -0.0001 N-N= 6.491468743103D+02 E-N=-2.463401588592D+03 KE= 4.958692928676D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026265 2 O -19.168138 29.026354 3 O -10.286018 15.888299 4 O -10.237376 15.880866 5 O -10.236769 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887770 8 O -10.184999 15.891239 9 O -10.184983 15.885177 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102112 2.290455 13 O -1.006401 2.783780 14 O -0.830584 1.393775 15 O -0.761094 1.732924 16 O -0.735993 1.473514 17 O -0.729960 1.511909 18 O -0.641461 1.871418 19 O -0.607844 1.695641 20 O -0.606734 1.506233 21 O -0.585296 1.405903 22 O -0.528807 1.344212 23 O -0.500672 1.235708 24 O -0.494694 0.988502 25 O -0.470843 1.372468 26 O -0.453091 1.129623 27 O -0.451445 1.558074 28 O -0.439886 1.455845 29 O -0.408474 1.373779 30 O -0.397520 1.222890 31 O -0.388481 1.335008 32 O -0.379524 1.738340 33 O -0.362688 1.577817 34 O -0.351212 2.029532 35 O -0.345823 1.372097 36 O -0.328484 2.079972 37 O -0.322520 1.475141 38 O -0.317248 1.376128 39 O -0.274646 1.485775 40 O -0.196484 1.364446 41 O -0.190525 1.731195 42 V -0.004622 1.485913 43 V 0.015429 1.609494 44 V 0.081002 0.915254 45 V 0.109309 1.687688 46 V 0.112676 1.183776 47 V 0.119658 0.934101 48 V 0.130576 1.027787 49 V 0.133831 1.168436 50 V 0.145675 1.769704 51 V 0.154505 1.476349 52 V 0.169649 1.340591 53 V 0.171646 1.166223 54 V 0.175195 1.480439 55 V 0.180016 1.673767 56 V 0.197233 1.280053 57 V 0.202999 1.210229 58 V 0.212519 2.247498 59 V 0.242898 1.377367 60 V 0.243184 1.426379 61 V 0.247892 1.298397 62 V 0.305767 1.659872 63 V 0.317431 1.461582 64 V 0.328662 1.784547 65 V 0.375848 2.420468 66 V 0.435525 1.974866 67 V 0.470783 1.836099 68 V 0.482679 1.849458 69 V 0.487321 1.723614 70 V 0.505741 1.943796 71 V 0.530411 2.088102 72 V 0.534110 2.109685 73 V 0.546825 2.682785 74 V 0.570171 2.010562 75 V 0.573646 2.105196 76 V 0.582496 1.893034 77 V 0.582919 2.333027 78 V 0.605967 2.037525 79 V 0.626453 1.941507 80 V 0.646684 2.544738 81 V 0.651716 2.585727 82 V 0.680283 2.396455 83 V 0.691764 2.207366 84 V 0.725479 2.419993 85 V 0.738150 2.502919 86 V 0.747075 2.102176 87 V 0.763056 2.595485 88 V 0.804860 2.689973 89 V 0.813011 2.493235 90 V 0.824745 2.636391 91 V 0.835674 2.550316 92 V 0.847827 2.543996 93 V 0.849115 2.717484 94 V 0.859134 2.467455 95 V 0.866605 2.758922 96 V 0.882317 2.477228 97 V 0.888054 2.763380 98 V 0.891083 2.716581 99 V 0.897257 2.421025 100 V 0.904020 2.640316 101 V 0.919494 2.645935 102 V 0.950563 2.581714 103 V 0.962272 2.723180 104 V 0.973374 2.502501 105 V 0.985595 2.702227 106 V 1.011337 2.626583 107 V 1.053440 2.444047 108 V 1.076149 2.863343 109 V 1.120402 2.670452 110 V 1.129689 2.448608 111 V 1.140316 2.491326 112 V 1.148126 2.912285 113 V 1.199607 2.731513 114 V 1.202989 2.410031 115 V 1.251525 2.443011 116 V 1.289966 2.615399 117 V 1.314301 3.087659 118 V 1.329342 2.513783 119 V 1.399904 2.550918 120 V 1.415033 2.593764 121 V 1.441391 2.613864 122 V 1.462970 2.614746 123 V 1.486721 2.665770 124 V 1.533131 2.751262 125 V 1.563922 2.815451 126 V 1.584137 2.784688 127 V 1.628988 2.826441 128 V 1.644049 2.794703 129 V 1.679804 2.874980 130 V 1.732443 2.883959 131 V 1.746842 2.873349 132 V 1.759793 3.108731 133 V 1.792183 3.008126 134 V 1.857995 3.081150 135 V 1.870875 3.167661 136 V 1.893837 3.375160 137 V 1.898628 3.265944 138 V 1.944169 3.272810 139 V 1.961287 3.454023 140 V 1.963137 3.440139 141 V 1.988869 3.731110 142 V 2.013193 3.677449 143 V 2.015467 3.676551 144 V 2.023233 3.500504 145 V 2.059293 3.569044 146 V 2.077824 3.498441 147 V 2.098798 3.469673 148 V 2.113556 3.535502 149 V 2.181183 3.674532 150 V 2.183674 3.631453 151 V 2.237861 3.551337 152 V 2.261899 3.625813 153 V 2.278282 3.581110 154 V 2.279641 3.533996 155 V 2.316291 3.724538 156 V 2.318617 3.591499 157 V 2.372406 3.754130 158 V 2.414597 3.847210 159 V 2.448609 3.809435 160 V 2.459896 3.794892 161 V 2.464053 3.874358 162 V 2.482324 3.840129 163 V 2.510894 4.035249 164 V 2.550373 3.953470 165 V 2.590770 4.382777 166 V 2.633652 4.414833 167 V 2.648757 4.252937 168 V 2.674128 4.230541 169 V 2.691907 4.389536 170 V 2.701522 4.314771 171 V 2.754780 4.306908 172 V 2.767549 4.287506 173 V 2.803466 4.638591 174 V 2.888702 4.501864 175 V 2.896777 4.660134 176 V 2.943395 4.756899 177 V 3.132760 4.935491 178 V 3.137584 4.878392 179 V 4.011835 10.923785 180 V 4.124344 10.774119 181 V 4.127731 10.127340 182 V 4.223109 10.317850 183 V 4.288377 10.231876 184 V 4.360765 10.435653 185 V 4.379912 10.329813 186 V 4.448623 10.394587 187 V 4.509000 10.502700 188 V 4.603257 10.567473 189 V 4.870962 11.529696 Total kinetic energy from orbitals= 4.958692928676D+02 1|1| IMPERIAL COLLEGE-CHWS-140|FTS|RB3LYP|6-31G(d)|C9H12O2|YG5515|18-M ar-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,0.7853416185,-0.7064400859,1.5288012557|C,1.1081697674,-1.36639449 98,0.3573570204|C,1.1074639306,1.366396085,0.3588435401|C,0.7849759877 ,0.704996816,1.5295761058|H,0.3186828492,-1.2466371939,2.3486516443|H, 0.3180086479,1.2440442427,2.3500058973|C,-0.716485855,-0.6914129321,-0 .8715279246|H,-0.3883633683,-1.3455395256,-1.6676956074|C,-0.716707649 3,0.6919881207,-0.8708211481|H,-0.3888718017,1.3469363588,-1.666437425 |H,0.9698013189,2.4453376973,0.3069276255|H,0.9710165285,-2.4453420072 ,0.3042219082|C,2.1154688899,0.7796216453,-0.6074508253|H,1.9443031847 ,1.1731585445,-1.6184588187|H,3.1126567107,1.1406613777,-0.3202914499| C,2.1157418033,-0.7780392537,-0.6084275583|H,1.9444657379,-1.170375821 1,-1.6198856597|H,3.1131320774,-1.1390890282,-0.3219826829|O,-1.780295 9442,-1.1442859469,-0.0948073328|O,-1.7806703372,1.1437799088,-0.09368 02839|C,-2.5788408909,-0.0005742178,0.1734874973|H,-3.4674667123,-0.00 04251363,-0.4825082212|H,-2.8775294938,-0.0010981484,1.225472443||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=6.571e-009|RMSF=6. 371e-006|Dipole=0.0623551,0.0001027,-0.4249803|Quadrupole=0.4508088,-1 .7112896,1.2604809,0.0017119,-2.1255968,-0.0017237|PG=C01 [X(C9H12O2)] ||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 1 hours 31 minutes 47.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 19:55:17 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\endo TS opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7853416185,-0.7064400859,1.5288012557 C,0,1.1081697674,-1.3663944998,0.3573570204 C,0,1.1074639306,1.366396085,0.3588435401 C,0,0.7849759877,0.704996816,1.5295761058 H,0,0.3186828492,-1.2466371939,2.3486516443 H,0,0.3180086479,1.2440442427,2.3500058973 C,0,-0.716485855,-0.6914129321,-0.8715279246 H,0,-0.3883633683,-1.3455395256,-1.6676956074 C,0,-0.7167076493,0.6919881207,-0.8708211481 H,0,-0.3888718017,1.3469363588,-1.666437425 H,0,0.9698013189,2.4453376973,0.3069276255 H,0,0.9710165285,-2.4453420072,0.3042219082 C,0,2.1154688899,0.7796216453,-0.6074508253 H,0,1.9443031847,1.1731585445,-1.6184588187 H,0,3.1126567107,1.1406613777,-0.3202914499 C,0,2.1157418033,-0.7780392537,-0.6084275583 H,0,1.9444657379,-1.1703758211,-1.6198856597 H,0,3.1131320774,-1.1390890282,-0.3219826829 O,0,-1.7802959442,-1.1442859469,-0.0948073328 O,0,-1.7806703372,1.1437799088,-0.0936802839 C,0,-2.5788408909,-0.0005742178,0.1734874973 H,0,-3.4674667123,-0.0004251363,-0.4825082212 H,0,-2.8775294938,-0.0010981484,1.225472443 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3011 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.301 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4206 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5416 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1307 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7622 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3137 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0014 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6707 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4802 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1876 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9484 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3181 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.0 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.6674 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4802 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1932 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.949 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.541 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7617 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1312 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5761 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0486 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.2655 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2513 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4634 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9492 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.0522 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5863 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.2594 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.2447 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9515 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 116.4627 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.1654 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.0575 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8252 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3243 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9626 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1841 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8259 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.1642 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.0586 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.963 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.184 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3233 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 105.8367 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 105.8329 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2909 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8899 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5638 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.891 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5586 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5845 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.024 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1543 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.2822 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6789 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4513 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0148 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.755 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7569 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0019 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1647 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.1011 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3715 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0329 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2329 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7603 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.163 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5712 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0438 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.5287 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1441 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.2837 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5307 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.0848 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6569 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.1981 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.5827 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.9895 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0255 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6754 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1579 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.457 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2894 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.0098 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.0906 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.1778 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.3833 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2221 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0462 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.7482 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5802 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1515 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0541 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.1653 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.2614 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.5498 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.098 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.6713 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.5175 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.5724 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 67.0009 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.1879 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0058 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5766 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -109.8922 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5748 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0077 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 148.5389 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.8847 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -148.5328 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0017 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 123.8103 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -141.6119 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 10.7397 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -123.8088 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -10.7361 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 141.6049 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0132 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.1646 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.1815 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.1918 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0141 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.6398 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.1533 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.6689 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.015 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -17.2947 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 102.1487 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -136.158 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 17.2932 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -102.1495 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 136.1599 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 0.785342 -0.706440 1.528801 2 6 0 1.108170 -1.366394 0.357357 3 6 0 1.107464 1.366396 0.358844 4 6 0 0.784976 0.704997 1.529576 5 1 0 0.318683 -1.246637 2.348652 6 1 0 0.318009 1.244044 2.350006 7 6 0 -0.716486 -0.691413 -0.871528 8 1 0 -0.388363 -1.345540 -1.667696 9 6 0 -0.716708 0.691988 -0.870821 10 1 0 -0.388872 1.346936 -1.666437 11 1 0 0.969801 2.445338 0.306928 12 1 0 0.971017 -2.445342 0.304222 13 6 0 2.115469 0.779622 -0.607451 14 1 0 1.944303 1.173159 -1.618459 15 1 0 3.112657 1.140661 -0.320291 16 6 0 2.115742 -0.778039 -0.608428 17 1 0 1.944466 -1.170376 -1.619886 18 1 0 3.113132 -1.139089 -0.321983 19 8 0 -1.780296 -1.144286 -0.094807 20 8 0 -1.780670 1.143780 -0.093680 21 6 0 -2.578841 -0.000574 0.173487 22 1 0 -3.467467 -0.000425 -0.482508 23 1 0 -2.877529 -0.001098 1.225472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.401919 2.732791 0.000000 4 C 1.411437 2.401919 1.382773 0.000000 5 H 1.087078 2.145434 3.377788 2.167300 0.000000 6 H 2.167295 3.377780 2.145446 1.087077 2.490682 7 C 2.831482 2.301114 3.012505 3.157475 3.427740 8 H 3.464625 2.518111 3.701210 3.975421 4.079306 9 C 3.157521 3.012563 2.300979 2.831454 3.898116 10 H 3.975510 3.701222 2.518166 3.464752 4.831997 11 H 3.385366 3.814576 1.088927 2.134904 4.268872 12 H 2.134912 1.088927 3.814571 3.385371 2.458074 13 C 2.922532 2.559471 1.514630 2.518465 4.009078 14 H 3.844649 3.324500 2.155775 3.387232 4.923009 15 H 3.499618 3.280626 2.129079 3.004981 4.541887 16 C 2.518499 1.514630 2.559461 2.922566 3.491894 17 H 3.387187 2.155760 3.324327 3.844548 4.289321 18 H 3.005195 2.129095 3.280805 3.499890 3.866885 19 O 3.067623 2.932067 3.853373 3.555150 3.222837 20 O 3.555303 3.853545 2.931835 3.067578 4.010781 21 C 3.694976 3.936156 3.935963 3.694871 3.831404 22 H 4.757121 4.848473 4.848305 4.757034 4.889114 23 H 3.742478 4.301564 4.301309 3.742325 3.609525 6 7 8 9 10 6 H 0.000000 7 C 3.898006 0.000000 8 H 4.831856 1.081401 0.000000 9 C 3.427700 1.383401 2.212315 0.000000 10 H 4.079471 2.212257 2.692476 1.081406 0.000000 11 H 2.458070 3.751203 4.484919 2.702895 2.635649 12 H 4.268867 2.703020 2.635515 3.751264 4.484882 13 C 3.491862 3.202132 3.451030 2.845746 2.777593 14 H 4.289356 3.333816 3.433307 2.805613 2.340130 15 H 3.866683 4.280501 4.500426 3.894666 3.757041 16 C 4.009114 2.845741 2.777526 3.201968 3.450796 17 H 4.922888 2.805371 2.339885 3.333368 3.432709 18 H 4.542198 3.894661 3.756865 4.280390 4.500212 19 O 4.010501 1.392868 2.109966 2.259496 3.257648 20 O 3.222749 2.259528 3.257722 1.392868 2.109962 21 C 3.831194 2.244478 3.161816 2.244496 3.161815 22 H 4.888933 2.862987 3.562987 2.863023 3.562979 23 H 3.609213 3.089345 4.046467 3.089331 4.046450 11 12 13 14 15 11 H 0.000000 12 H 4.890681 0.000000 13 C 2.218840 3.541371 0.000000 14 H 2.505036 4.211595 1.098320 0.000000 15 H 2.586003 4.223276 1.098724 1.746810 0.000000 16 C 3.541358 2.218834 1.557661 2.203798 2.181347 17 H 4.211409 2.505061 2.203805 2.343535 2.897328 18 H 4.223448 2.585940 2.181347 2.897154 2.279751 19 O 4.539804 3.069477 4.375067 4.643781 5.404888 20 O 3.069142 4.540033 3.946704 4.025076 4.898572 21 C 4.311978 4.312246 4.822356 5.004753 5.825752 22 H 5.127798 5.128030 5.638551 5.652870 6.680301 23 H 4.650885 4.651273 5.375794 5.719868 6.290893 16 17 18 19 20 16 C 0.000000 17 H 1.098322 0.000000 18 H 1.098724 1.746801 0.000000 19 O 3.946777 4.024971 4.898701 0.000000 20 O 4.374972 4.643410 5.404897 2.288066 0.000000 21 C 4.822339 5.004491 5.825827 1.420469 1.420564 22 H 5.638507 5.652559 6.680315 2.074916 2.075012 23 H 5.375833 5.719695 6.291078 2.062508 2.062525 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.093566 1.806993 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813738 -0.705831 1.466702 2 6 0 1.102968 -1.366417 0.286867 3 6 0 1.102759 1.366374 0.287022 4 6 0 0.813629 0.705606 1.466789 5 1 0 0.370524 -1.245542 2.299776 6 1 0 0.370303 1.245139 2.299917 7 6 0 -0.755829 -0.691708 -0.889895 8 1 0 -0.450619 -1.346284 -1.694760 9 6 0 -0.755801 0.691693 -0.889867 10 1 0 -0.450644 1.346192 -1.694819 11 1 0 0.963853 2.445315 0.238513 12 1 0 0.964178 -2.445366 0.238193 13 6 0 2.082742 0.778945 -0.707294 14 1 0 1.882922 1.172018 -1.713213 15 1 0 3.087762 1.139946 -0.448825 16 6 0 2.082728 -0.778716 -0.707508 17 1 0 1.882654 -1.171517 -1.713484 18 1 0 3.087810 -1.139805 -0.449402 19 8 0 -1.797165 -1.144009 -0.082973 20 8 0 -1.797127 1.144057 -0.082967 21 6 0 -2.587556 -0.000023 0.207386 22 1 0 -3.494502 -0.000035 -0.423039 23 1 0 -2.856168 0.000022 1.267450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534483 0.9990564 0.9274294 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537741813211 -1.333827184015 2.771665993680 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.537741813211 -1.333827184015 2.771665993680 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.537741813211 -1.333827184015 2.771665993680 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537741813211 -1.333827184015 2.771665993680 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.084307282316 -2.582153920147 0.542100253028 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.084307282316 -2.582153920147 0.542100253028 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.084307282316 -2.582153920147 0.542100253028 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.084307282316 -2.582153920147 0.542100253028 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.083912191597 2.582072776537 0.542392239406 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.083912191597 2.582072776537 0.542392239406 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.083912191597 2.582072776537 0.542392239406 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.083912191597 2.582072776537 0.542392239406 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.537536099529 1.333402493004 2.771830249451 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.537536099529 1.333402493004 2.771830249451 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.537536099529 1.333402493004 2.771830249451 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.537536099529 1.333402493004 2.771830249451 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.700189541780 -2.353734164822 4.345946439310 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.700189541780 -2.353734164822 4.345946439310 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.699771059078 2.352972476603 4.346213143649 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.699771059078 2.352972476603 4.346213143649 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.428309482564 -1.307139456820 -1.681658190929 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.428309482564 -1.307139456820 -1.681658190929 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.428309482564 -1.307139456820 -1.681658190929 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.428309482564 -1.307139456820 -1.681658190929 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.851547357741 -2.544107790555 -3.202632024896 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.851547357741 -2.544107790555 -3.202632024896 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.428255962197 1.307110038703 -1.681604062241 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.428255962197 1.307110038703 -1.681604062241 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.428255962197 1.307110038703 -1.681604062241 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.428255962197 1.307110038703 -1.681604062241 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.851594508772 2.543934894981 -3.202744304118 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.851594508772 2.543934894981 -3.202744304118 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.821418235754 4.620975502773 0.450724583629 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.821418235754 4.620975502773 0.450724583629 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.822032233445 -4.621071401835 0.450118860415 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.822032233445 -4.621071401835 0.450118860415 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.935811428200 1.471992622423 -1.336592066152 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.935811428200 1.471992622423 -1.336592066152 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.935811428200 1.471992622423 -1.336592066152 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.935811428200 1.471992622423 -1.336592066152 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 3.558206453890 2.214792341886 -3.237502523778 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 3.558206453890 2.214792341886 -3.237502523778 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 5.835024871609 2.154184868345 -0.848156609155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 5.835024871609 2.154184868345 -0.848156609155 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.935785218007 -1.471560480699 -1.336996025361 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 3.935785218007 -1.471560480699 -1.336996025361 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 3.935785218007 -1.471560480699 -1.336996025361 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.935785218007 -1.471560480699 -1.336996025361 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 3.557700758556 -2.213846564968 -3.238016330317 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 3.557700758556 -2.213846564968 -3.238016330317 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.835115871862 -2.153920190467 -0.849246284479 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.835115871862 -2.153920190467 -0.849246284479 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396150029079 -2.161864397704 -0.156796541639 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.396150029079 -2.161864397704 -0.156796541639 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.396150029079 -2.161864397704 -0.156796541639 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396150029079 -2.161864397704 -0.156796541639 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396078042016 2.161954025443 -0.156785792053 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.396078042016 2.161954025443 -0.156785792053 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.396078042016 2.161954025443 -0.156785792053 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396078042016 2.161954025443 -0.156785792053 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889772923649 -0.000042583319 0.391903112340 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.889772923649 -0.000042583319 0.391903112340 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.889772923649 -0.000042583319 0.391903112340 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889772923649 -0.000042583319 0.391903112340 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.603651164871 -0.000065213667 -0.799428670342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.603651164871 -0.000065213667 -0.799428670342 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.397375412535 0.000042385820 2.395133370284 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.397375412535 0.000042385820 2.395133370284 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1468743103 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\endo TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586533 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81301 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85913 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98559 1.01134 Alpha virt. eigenvalues -- 1.05344 1.07615 1.12040 1.12969 1.14032 Alpha virt. eigenvalues -- 1.14813 1.19961 1.20299 1.25153 1.28997 Alpha virt. eigenvalues -- 1.31430 1.32934 1.39990 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56392 1.58414 Alpha virt. eigenvalues -- 1.62899 1.64405 1.67980 1.73244 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85800 1.87088 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01547 2.02323 2.05929 2.07782 Alpha virt. eigenvalues -- 2.09880 2.11356 2.18118 2.18367 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27828 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44861 2.45990 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55037 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76755 2.80347 2.88870 2.89678 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01183 4.12434 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28838 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00003 -0.00003 -0.00021 0.00032 3 2PX -0.00007 -0.00001 0.00004 0.00009 -0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00086 0.00045 0.00056 0.00021 -0.00042 7 3PX 0.00009 -0.00003 -0.00004 -0.00015 0.00041 8 3PY -0.00026 0.00013 -0.00012 0.00018 -0.00110 9 3PZ 0.00032 -0.00010 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 17 2S -0.00013 -0.00002 0.00008 -0.00040 0.00093 18 2PX -0.00005 -0.00002 -0.00004 0.00006 -0.00005 19 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 21 3S 0.00104 -0.00001 -0.00054 0.00144 -0.00417 22 3PX 0.00011 0.00010 0.00018 -0.00078 0.00116 23 3PY 0.00042 -0.00003 -0.00038 0.00028 -0.00133 24 3PZ -0.00028 -0.00016 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 29 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 30 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00004 -0.00013 0.00008 -0.00039 -0.00093 33 2PX 0.00000 -0.00005 -0.00004 0.00006 0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00043 0.00095 -0.00054 0.00142 0.00418 37 3PX 0.00004 0.00014 0.00018 -0.00077 -0.00117 38 3PY 0.00020 -0.00038 0.00038 -0.00027 -0.00134 39 3PZ -0.00003 -0.00032 -0.00029 -0.00005 0.00027 40 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 44 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 45 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 46 4 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 47 2S -0.00006 0.00006 -0.00003 -0.00021 -0.00032 48 2PX 0.00002 -0.00007 0.00004 0.00009 0.00005 49 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 50 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 51 3S 0.00075 -0.00061 0.00056 0.00021 0.00042 52 3PX -0.00007 0.00007 -0.00004 -0.00015 -0.00041 53 3PY -0.00022 0.00018 0.00012 -0.00018 -0.00110 54 3PZ -0.00022 0.00025 -0.00013 -0.00011 0.00054 55 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 56 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 57 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 58 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 59 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 60 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 61 5 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 62 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 63 6 H 1S -0.00002 0.00003 -0.00003 0.00005 -0.00002 64 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 65 7 C 1S 0.00001 -0.00001 -0.00012 0.70412 -0.70028 66 2S 0.00027 0.00012 -0.00037 0.03471 -0.03552 67 2PX -0.00026 0.00000 -0.00006 -0.00042 0.00032 68 2PY -0.00014 -0.00006 -0.00013 -0.00028 -0.00007 69 2PZ 0.00022 0.00002 0.00003 0.00052 -0.00061 70 3S -0.00208 -0.00020 0.00100 -0.00732 0.01889 71 3PX 0.00110 -0.00027 -0.00084 -0.00005 0.00001 72 3PY 0.00066 0.00015 0.00051 0.00054 0.00447 73 3PZ -0.00101 0.00022 0.00071 -0.00060 0.00249 74 4XX 0.00010 0.00000 0.00012 -0.00640 0.00609 75 4YY 0.00011 -0.00009 -0.00003 -0.00644 0.00588 76 4ZZ 0.00005 -0.00004 -0.00006 -0.00636 0.00605 77 4XY 0.00007 0.00004 -0.00004 0.00009 0.00004 78 4XZ -0.00007 0.00000 -0.00017 -0.00020 0.00020 79 4YZ -0.00006 -0.00004 -0.00001 0.00008 -0.00001 80 8 H 1S 0.00007 0.00009 0.00006 -0.00027 0.00008 81 2S -0.00002 0.00010 0.00031 0.00163 -0.00088 82 9 C 1S -0.00001 0.00000 -0.00012 0.69994 0.70446 83 2S 0.00001 0.00029 -0.00037 0.03449 0.03572 84 2PX 0.00010 -0.00024 -0.00006 -0.00042 -0.00032 85 2PY -0.00001 0.00015 0.00013 0.00028 -0.00006 86 2PZ -0.00007 0.00021 0.00003 0.00052 0.00061 87 3S 0.00064 -0.00199 0.00100 -0.00721 -0.01893 88 3PX -0.00069 0.00090 -0.00084 -0.00005 -0.00002 89 3PY 0.00012 -0.00067 -0.00051 -0.00057 0.00447 90 3PZ 0.00061 -0.00084 0.00071 -0.00059 -0.00249 91 4XX -0.00004 0.00009 0.00012 -0.00636 -0.00613 92 4YY -0.00013 0.00007 -0.00003 -0.00641 -0.00592 93 4ZZ -0.00006 0.00003 -0.00006 -0.00633 -0.00609 94 4XY -0.00001 -0.00008 0.00004 -0.00009 0.00004 95 4XZ 0.00003 -0.00007 -0.00017 -0.00020 -0.00020 96 4YZ 0.00002 0.00007 0.00001 -0.00008 -0.00001 97 10 H 1S 0.00005 0.00010 0.00006 -0.00027 -0.00008 98 2S 0.00010 0.00002 0.00031 0.00162 0.00089 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 100 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 102 2S 0.00007 0.00000 -0.00012 -0.00011 0.00006 103 13 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 104 2S -0.00005 0.00012 -0.00005 -0.00009 -0.00007 105 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 106 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 107 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 108 3S 0.00043 -0.00086 0.00003 0.00021 -0.00052 109 3PX -0.00025 0.00040 -0.00022 -0.00031 -0.00031 110 3PY -0.00017 0.00003 -0.00017 0.00004 0.00019 111 3PZ 0.00004 -0.00017 0.00006 -0.00028 -0.00052 112 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 113 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 114 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 115 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 116 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 117 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 118 14 H 1S -0.00003 0.00006 -0.00002 -0.00003 -0.00004 119 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 120 15 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 121 2S 0.00007 -0.00007 0.00011 0.00031 0.00036 122 16 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 123 2S 0.00013 0.00000 -0.00005 -0.00009 0.00007 124 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 125 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 126 2PZ -0.00002 0.00000 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0.00242 0.00094 -0.00007 -0.00324 147 3PX 0.00031 0.00000 -0.00058 0.00043 -0.00052 148 3PY 0.00036 0.00017 -0.00045 -0.00072 -0.00023 149 3PZ -0.00021 0.00004 0.00039 0.00015 0.00001 150 4XX -0.00805 -0.00167 -0.00014 -0.00015 0.00034 151 4YY -0.00811 -0.00172 -0.00049 -0.00001 0.00036 152 4ZZ -0.00804 -0.00162 0.00005 -0.00005 0.00033 153 4XY 0.00003 0.00000 0.00025 -0.00004 0.00016 154 4XZ 0.00002 0.00002 0.00017 0.00031 -0.00037 155 4YZ 0.00001 0.00000 -0.00004 0.00014 -0.00014 156 20 O 1S -0.20204 0.97193 -0.00006 -0.00003 -0.00013 157 2S -0.00517 0.02523 0.00005 0.00011 -0.00031 158 2PX -0.00004 0.00012 0.00010 -0.00010 -0.00007 159 2PY 0.00020 -0.00085 0.00000 -0.00004 0.00003 160 2PZ 0.00007 -0.00031 -0.00005 0.00003 0.00003 161 3S -0.00293 0.01283 0.00094 -0.00009 0.00324 162 3PX -0.00012 0.00028 -0.00058 0.00043 0.00052 163 3PY -0.00001 -0.00039 0.00045 0.00072 -0.00023 164 3PZ 0.00012 -0.00018 0.00039 0.00015 -0.00001 165 4XX 0.00168 -0.00805 -0.00014 -0.00015 -0.00034 166 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0.00752 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89848 143 2PX 0.90461 144 2PY 0.96627 145 2PZ 1.04402 146 3S 1.01129 147 3PX 0.48631 148 3PY 0.56109 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90459 159 2PY 0.96624 160 2PZ 1.04403 161 3S 1.01133 162 3PX 0.48631 163 3PY 0.56110 164 3PZ 0.60067 165 4XX 0.00298 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00583 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67629 174 2PY 0.53364 175 2PZ 0.77484 176 3S 0.44897 177 3PX 0.18877 178 3PY 0.10123 179 3PZ 0.28848 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01634 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33335 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863699 0.567578 -0.040452 0.513837 0.366953 -0.050068 2 C 0.567578 4.996730 -0.023077 -0.040451 -0.049076 0.005863 3 C -0.040452 -0.023077 4.996757 0.567553 0.005863 -0.049075 4 C 0.513837 -0.040451 0.567553 4.863756 -0.050070 0.366954 5 H 0.366953 -0.049076 0.005863 -0.050070 0.612031 -0.007056 6 H -0.050068 0.005863 -0.049075 0.366954 -0.007056 0.612028 7 C -0.014274 0.108666 -0.005096 -0.027141 0.000046 0.000247 8 H -0.000242 -0.025385 0.001566 0.001156 -0.000105 0.000012 9 C -0.027133 -0.005097 0.108679 -0.014283 0.000247 0.000046 10 H 0.001155 0.001566 -0.025387 -0.000241 0.000012 -0.000105 11 H 0.007059 0.000197 0.361729 -0.038391 -0.000146 -0.007911 12 H -0.038390 0.361727 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030115 -0.035092 0.371234 -0.024796 -0.000116 0.005622 14 H 0.000899 0.001630 -0.037705 0.003490 0.000016 -0.000185 15 H 0.001828 0.002204 -0.034291 -0.005808 -0.000002 -0.000064 16 C -0.024796 0.371247 -0.035088 -0.030119 0.005622 -0.000116 17 H 0.003489 -0.037711 0.001628 0.000899 -0.000185 0.000016 18 H -0.005804 -0.034289 0.002206 0.001826 -0.000064 -0.000002 19 O 0.001624 -0.020438 -0.000063 0.002496 0.000455 -0.000013 20 O 0.002494 -0.000063 -0.020449 0.001624 -0.000013 0.000455 21 C 0.002093 0.001062 0.001062 0.002094 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000026 0.000223 0.000223 -0.000026 0.000087 0.000087 7 8 9 10 11 12 1 C -0.014274 -0.000242 -0.027133 0.001155 0.007059 -0.038390 2 C 0.108666 -0.025385 -0.005097 0.001566 0.000197 0.361727 3 C -0.005096 0.001566 0.108679 -0.025387 0.361729 0.000197 4 C -0.027141 0.001156 -0.014283 -0.000241 -0.038391 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925851 0.363410 0.511381 -0.045555 0.000945 -0.008924 8 H 0.363410 0.566948 -0.045552 -0.000241 -0.000045 0.000007 9 C 0.511381 -0.045552 4.925860 0.363410 -0.008926 0.000944 10 H -0.045555 -0.000241 0.363410 0.566967 0.000006 -0.000045 11 H 0.000945 -0.000045 -0.008926 0.000006 0.610151 -0.000003 12 H -0.008924 0.000007 0.000944 -0.000045 -0.000003 0.610156 13 C -0.008677 0.000178 -0.016336 -0.002064 -0.053190 0.005215 14 H 0.000463 -0.000510 -0.005286 0.007910 -0.001212 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000542 -0.000109 16 C -0.016325 -0.002068 -0.008675 0.000177 0.005215 -0.053193 17 H -0.005290 0.007914 0.000464 -0.000511 -0.000165 -0.001210 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000543 19 O 0.232649 -0.034865 -0.040902 0.002095 -0.000014 0.000694 20 O -0.040899 0.002095 0.232640 -0.034868 0.000695 -0.000014 21 C -0.062520 0.005511 -0.062515 0.005511 -0.000074 -0.000074 22 H 0.005053 0.000722 0.005054 0.000722 0.000000 0.000000 23 H 0.005088 -0.000316 0.005087 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030115 0.000899 0.001828 -0.024796 0.003489 -0.005804 2 C -0.035092 0.001630 0.002204 0.371247 -0.037711 -0.034289 3 C 0.371234 -0.037705 -0.034291 -0.035088 0.001628 0.002206 4 C -0.024796 0.003490 -0.005808 -0.030119 0.000899 0.001826 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008677 0.000463 0.000388 -0.016325 -0.005290 0.002106 8 H 0.000178 -0.000510 0.000014 -0.002068 0.007914 -0.000275 9 C -0.016336 -0.005286 0.002106 -0.008675 0.000464 0.000388 10 H -0.002064 0.007910 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053190 -0.001212 -0.000542 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053193 -0.001210 -0.000543 13 C 5.075079 0.356913 0.368643 0.329147 -0.028743 -0.035153 14 H 0.356913 0.625237 -0.043448 -0.028745 -0.011487 0.004710 15 H 0.368643 -0.043448 0.601472 -0.035154 0.004712 -0.010679 16 C 0.329147 -0.028745 -0.035154 5.075078 0.356908 0.368643 17 H -0.028743 -0.011487 0.004712 0.356908 0.625253 -0.043451 18 H -0.035153 0.004710 -0.010679 0.368643 -0.043451 0.601472 19 O 0.000172 -0.000004 -0.000001 0.000366 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001624 0.002494 0.002093 0.000173 -0.000026 2 C -0.020438 -0.000063 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020449 0.001062 -0.000104 0.000223 4 C 0.002496 0.001624 0.002094 0.000173 -0.000026 5 H 0.000455 -0.000013 0.000109 0.000002 0.000087 6 H -0.000013 0.000455 0.000109 0.000002 0.000087 7 C 0.232649 -0.040899 -0.062520 0.005053 0.005088 8 H -0.034865 0.002095 0.005511 0.000722 -0.000316 9 C -0.040902 0.232640 -0.062515 0.005054 0.005087 10 H 0.002095 -0.034868 0.005511 0.000722 -0.000316 11 H -0.000014 0.000695 -0.000074 0.000000 0.000003 12 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000367 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000366 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198844 -0.046025 0.265689 -0.050486 -0.034073 20 O -0.046025 8.198915 0.265657 -0.050475 -0.034072 21 C 0.265689 0.265657 4.653416 0.344918 0.370050 22 H -0.050486 -0.050475 0.344918 0.685977 -0.067636 23 H -0.034073 -0.034072 0.370050 -0.067636 0.603036 Mulliken charges: 1 1 C -0.101580 2 C -0.147908 3 C -0.147909 4 C -0.101591 5 H 0.123302 6 H 0.123301 7 C 0.078408 8 H 0.160071 9 C 0.078400 10 H 0.160061 11 H 0.124728 12 H 0.124724 13 C -0.278291 14 H 0.127348 15 H 0.149028 16 C -0.278299 17 H 0.127344 18 H 0.149026 19 O -0.478316 20 O -0.478349 21 C 0.207915 22 H 0.126003 23 H 0.152584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021722 2 C -0.023184 3 C -0.023182 4 C 0.021711 7 C 0.238479 9 C 0.238460 13 C -0.001915 16 C -0.001929 19 O -0.478316 20 O -0.478349 21 C 0.486503 APT charges: 1 1 C -0.068010 2 C 0.096338 3 C 0.096371 4 C -0.068078 5 H 0.007989 6 H 0.007990 7 C 0.311538 8 H 0.010277 9 C 0.311500 10 H 0.010270 11 H -0.023340 12 H -0.023347 13 C 0.094288 14 H -0.045909 15 H -0.051917 16 C 0.094285 17 H -0.045913 18 H -0.051911 19 O -0.647164 20 O -0.647084 21 C 0.812953 22 H -0.128403 23 H -0.052720 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060022 2 C 0.072990 3 C 0.073031 4 C -0.060089 7 C 0.321815 9 C 0.321770 13 C -0.003538 16 C -0.003539 19 O -0.647164 20 O -0.647084 21 C 0.631830 Electronic spatial extent (au): = 1485.1637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0003 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5566 YY= -66.3028 ZZ= -62.1438 XY= 0.0004 XZ= -2.8234 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4445 YY= -2.3017 ZZ= 1.8573 XY= 0.0004 XZ= -2.8234 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7723 YYY= -0.0013 ZZZ= -0.9014 XYY= 4.0793 XXY= -0.0008 XXZ= 0.4493 XZZ= -11.0202 YZZ= -0.0004 YYZ= -2.8063 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8993 YYYY= -453.5168 ZZZZ= -374.8131 XXXY= 0.0024 XXXZ= -18.8621 YYYX= 0.0000 YYYZ= 0.0009 ZZZX= -10.3966 ZZZY= -0.0020 XXYY= -281.2222 XXZZ= -255.2254 YYZZ= -134.4994 XXYZ= 0.0018 YYXZ= -1.1856 ZZXY= -0.0001 N-N= 6.491468743103D+02 E-N=-2.463401593844D+03 KE= 4.958692947697D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026265 2 O -19.168138 29.026354 3 O -10.286017 15.888299 4 O -10.237377 15.880866 5 O -10.236769 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887770 8 O -10.184999 15.891266 9 O -10.184983 15.885150 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102112 2.290455 13 O -1.006401 2.783780 14 O -0.830584 1.393776 15 O -0.761094 1.732924 16 O -0.735993 1.473514 17 O -0.729960 1.511909 18 O -0.641461 1.871418 19 O -0.607844 1.695636 20 O -0.606734 1.506237 21 O -0.585296 1.405903 22 O -0.528807 1.344211 23 O -0.500672 1.235708 24 O -0.494694 0.988503 25 O -0.470843 1.372468 26 O -0.453091 1.129623 27 O -0.451445 1.558075 28 O -0.439886 1.455845 29 O -0.408474 1.373779 30 O -0.397520 1.222890 31 O -0.388481 1.335007 32 O -0.379524 1.738340 33 O -0.362688 1.577818 34 O -0.351212 2.029532 35 O -0.345823 1.372097 36 O -0.328484 2.079972 37 O -0.322520 1.475141 38 O -0.317248 1.376128 39 O -0.274646 1.485775 40 O -0.196484 1.364446 41 O -0.190525 1.731196 42 V -0.004622 1.485913 43 V 0.015429 1.609494 44 V 0.081002 0.915254 45 V 0.109309 1.687688 46 V 0.112676 1.183776 47 V 0.119658 0.934101 48 V 0.130576 1.027787 49 V 0.133831 1.168437 50 V 0.145675 1.769704 51 V 0.154505 1.476349 52 V 0.169649 1.340591 53 V 0.171646 1.166225 54 V 0.175195 1.480438 55 V 0.180016 1.673766 56 V 0.197233 1.280054 57 V 0.202999 1.210229 58 V 0.212519 2.247499 59 V 0.242897 1.377367 60 V 0.243184 1.426379 61 V 0.247892 1.298397 62 V 0.305767 1.659872 63 V 0.317431 1.461582 64 V 0.328661 1.784547 65 V 0.375848 2.420467 66 V 0.435525 1.974867 67 V 0.470783 1.836099 68 V 0.482679 1.849459 69 V 0.487321 1.723614 70 V 0.505741 1.943796 71 V 0.530411 2.088099 72 V 0.534110 2.109688 73 V 0.546826 2.682785 74 V 0.570171 2.010562 75 V 0.573646 2.105196 76 V 0.582496 1.893034 77 V 0.582919 2.333027 78 V 0.605967 2.037525 79 V 0.626453 1.941507 80 V 0.646684 2.544737 81 V 0.651716 2.585727 82 V 0.680283 2.396455 83 V 0.691764 2.207366 84 V 0.725479 2.419993 85 V 0.738150 2.502919 86 V 0.747075 2.102176 87 V 0.763056 2.595485 88 V 0.804860 2.689973 89 V 0.813011 2.493234 90 V 0.824745 2.636391 91 V 0.835674 2.550316 92 V 0.847827 2.543996 93 V 0.849114 2.717483 94 V 0.859134 2.467455 95 V 0.866605 2.758922 96 V 0.882317 2.477228 97 V 0.888054 2.763380 98 V 0.891083 2.716581 99 V 0.897257 2.421025 100 V 0.904020 2.640316 101 V 0.919494 2.645935 102 V 0.950563 2.581714 103 V 0.962272 2.723180 104 V 0.973374 2.502501 105 V 0.985595 2.702226 106 V 1.011337 2.626584 107 V 1.053440 2.444047 108 V 1.076149 2.863343 109 V 1.120402 2.670452 110 V 1.129689 2.448609 111 V 1.140316 2.491326 112 V 1.148126 2.912285 113 V 1.199607 2.731513 114 V 1.202989 2.410031 115 V 1.251525 2.443011 116 V 1.289966 2.615398 117 V 1.314301 3.087659 118 V 1.329342 2.513783 119 V 1.399904 2.550918 120 V 1.415033 2.593764 121 V 1.441391 2.613864 122 V 1.462970 2.614746 123 V 1.486721 2.665770 124 V 1.533131 2.751262 125 V 1.563922 2.815451 126 V 1.584137 2.784688 127 V 1.628988 2.826441 128 V 1.644049 2.794703 129 V 1.679804 2.874980 130 V 1.732443 2.883959 131 V 1.746842 2.873349 132 V 1.759793 3.108731 133 V 1.792183 3.008126 134 V 1.857995 3.081150 135 V 1.870875 3.167661 136 V 1.893837 3.375160 137 V 1.898628 3.265944 138 V 1.944169 3.272810 139 V 1.961287 3.454022 140 V 1.963137 3.440139 141 V 1.988869 3.731109 142 V 2.013193 3.677449 143 V 2.015467 3.676552 144 V 2.023233 3.500504 145 V 2.059293 3.569044 146 V 2.077824 3.498441 147 V 2.098797 3.469673 148 V 2.113556 3.535502 149 V 2.181183 3.674532 150 V 2.183674 3.631453 151 V 2.237861 3.551337 152 V 2.261899 3.625813 153 V 2.278282 3.581110 154 V 2.279641 3.533996 155 V 2.316291 3.724538 156 V 2.318617 3.591499 157 V 2.372406 3.754130 158 V 2.414597 3.847210 159 V 2.448609 3.809435 160 V 2.459896 3.794892 161 V 2.464053 3.874358 162 V 2.482324 3.840129 163 V 2.510894 4.035249 164 V 2.550373 3.953470 165 V 2.590770 4.382777 166 V 2.633652 4.414833 167 V 2.648756 4.252937 168 V 2.674128 4.230541 169 V 2.691907 4.389536 170 V 2.701522 4.314771 171 V 2.754780 4.306908 172 V 2.767549 4.287506 173 V 2.803466 4.638591 174 V 2.888702 4.501864 175 V 2.896777 4.660134 176 V 2.943395 4.756899 177 V 3.132760 4.935490 178 V 3.137584 4.878393 179 V 4.011835 10.923785 180 V 4.124344 10.774119 181 V 4.127731 10.127340 182 V 4.223109 10.317850 183 V 4.288377 10.231876 184 V 4.360765 10.435653 185 V 4.379912 10.329813 186 V 4.448623 10.394587 187 V 4.509000 10.502700 188 V 4.603257 10.567473 189 V 4.870962 11.529696 Total kinetic energy from orbitals= 4.958692947697D+02 Exact polarizability: 113.356 -0.001 96.187 1.771 0.001 95.221 Approx polarizability: 162.474 -0.002 175.999 16.889 0.003 166.125 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9130 -6.4290 -4.7136 -4.5508 0.0006 0.0008 Low frequencies --- 0.0013 65.8896 111.2488 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1828049 6.7636494 5.4437687 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 -- -520.9130 65.8791 111.2481 Red. masses -- 7.0571 3.4203 2.2880 Frc consts -- 1.1283 0.0087 0.0167 IR Inten -- 0.5109 0.3413 1.2842 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 2 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 3 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 4 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 5 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 6 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 7 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 12 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 13 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 14 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 15 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 16 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 17 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 18 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 19 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 23 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8489 162.6183 167.7092 Red. masses -- 4.4021 2.6034 4.6541 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0874 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 2 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 3 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 4 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 5 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 6 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 7 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 8 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 9 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 10 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 11 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 12 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 13 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 14 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 15 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 16 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 17 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 18 1 0.20 0.18 0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 19 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 20 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 0.08 7 8 9 A A A Frequencies -- 232.5534 264.5689 391.1528 Red. masses -- 4.1722 4.1078 3.2720 Frc consts -- 0.1329 0.1694 0.2950 IR Inten -- 0.0749 0.7800 3.5600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 2 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 3 6 0.07 0.06 0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 4 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 5 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 6 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 7 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 8 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 9 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 10 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 11 1 0.01 0.05 0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 12 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 13 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 14 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 15 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 16 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 17 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 18 1 0.02 0.21 0.29 0.18 -0.01 0.29 0.05 -0.02 -0.30 19 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 20 8 0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5349 549.2851 582.5818 Red. masses -- 3.2822 5.4810 3.8360 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0242 0.0082 1.1320 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 2 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 3 6 0.09 0.02 0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 4 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 5 1 0.52 -0.08 0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 6 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 0.28 0.00 0.09 7 6 0.12 0.01 0.10 0.01 -0.02 0.02 0.20 0.01 0.22 8 1 0.05 0.05 0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 9 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 10 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 11 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 12 1 0.04 0.00 0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 13 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 14 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 15 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 16 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 17 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 18 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 19 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 20 8 0.03 0.01 0.05 0.02 -0.01 0.01 0.04 0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 597.3782 700.9899 744.6143 Red. masses -- 5.4915 1.1696 6.5779 Frc consts -- 1.1546 0.3386 2.1488 IR Inten -- 2.4048 19.8474 1.5328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 2 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 5 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 6 1 -0.04 0.22 0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 7 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 8 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 9 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 10 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 11 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 12 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 13 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 14 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 15 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 16 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 17 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 0.01 18 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 19 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.39 0.01 20 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 22 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 16 17 18 A A A Frequencies -- 781.1931 817.5835 818.3790 Red. masses -- 1.1467 1.6038 1.5529 Frc consts -- 0.4123 0.6316 0.6128 IR Inten -- 15.4345 0.9157 26.6368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 2 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 3 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 0.01 0.00 0.01 4 6 -0.04 0.00 -0.02 0.07 0.04 0.08 -0.01 0.00 0.03 5 1 0.27 -0.08 0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 6 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 8 1 0.38 -0.18 0.33 -0.01 -0.02 -0.05 0.40 -0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 10 1 0.38 0.18 0.33 0.01 -0.02 0.05 -0.40 -0.20 -0.48 11 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 12 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 13 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 14 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 15 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 16 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 17 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 18 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 19 8 0.00 0.01 0.00 0.03 0.04 -0.02 0.01 -0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.04 0.02 -0.01 -0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 837.5984 849.3894 866.8136 Red. masses -- 1.9909 1.6201 3.8473 Frc consts -- 0.8229 0.6887 1.7032 IR Inten -- 0.6361 1.7943 11.9644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 2 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 5 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 6 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 7 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 8 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 9 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 10 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 11 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 12 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 13 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 14 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 15 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 16 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 17 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 18 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8630 961.4599 961.7337 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7053 0.9599 IR Inten -- 0.6573 0.1783 0.7983 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.13 -0.04 0.03 2 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 3 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.01 0.10 0.00 4 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 5 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 0.54 -0.12 0.32 6 1 0.10 -0.23 0.24 -0.32 -0.09 -0.14 -0.53 -0.12 -0.32 7 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 8 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 9 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 10 1 0.05 0.03 0.06 0.08 0.16 0.12 -0.04 -0.01 0.01 11 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.04 0.11 0.10 12 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.12 13 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 14 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 15 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.08 0.11 16 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 17 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 18 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.1299 1008.1350 1016.8969 Red. masses -- 3.5434 1.7772 5.8219 Frc consts -- 1.9729 1.0642 3.5470 IR Inten -- 62.0322 6.3557 2.2998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 0.04 -0.03 2 6 0.00 0.04 -0.01 -0.06 0.08 -0.02 0.03 0.02 0.02 3 6 0.00 0.04 0.01 0.06 0.08 0.02 0.03 -0.02 0.02 4 6 0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 -0.04 -0.03 5 1 -0.01 -0.02 0.02 -0.33 0.04 -0.01 0.08 0.05 0.02 6 1 0.01 -0.02 -0.02 0.33 0.04 0.01 0.08 -0.05 0.02 7 6 -0.05 0.00 0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 8 1 -0.38 -0.25 0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 9 6 0.05 0.00 -0.08 0.02 0.02 0.02 0.21 0.04 -0.18 10 1 0.38 -0.25 -0.15 -0.12 -0.01 -0.07 0.22 0.12 -0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.04 12 1 0.07 0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.04 13 6 -0.03 -0.02 0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 0.09 0.05 15 1 -0.02 -0.03 0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.02 16 6 0.03 -0.02 -0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.01 17 1 -0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 -0.09 0.05 18 1 0.02 -0.03 -0.02 0.05 -0.05 -0.05 0.01 0.04 -0.02 19 8 -0.06 0.17 -0.02 0.01 -0.02 0.00 0.00 -0.18 0.07 20 8 0.06 0.17 0.02 -0.01 -0.02 0.00 0.00 0.18 0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 0.14 22 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 28 29 30 A A A Frequencies -- 1024.9481 1051.8548 1072.3338 Red. masses -- 2.8539 2.0157 1.8904 Frc consts -- 1.7664 1.3140 1.2808 IR Inten -- 4.6107 5.3940 82.6144 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 2 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 3 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 4 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 5 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 6 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 7 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 8 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 9 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 10 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 11 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 12 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 13 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 14 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 15 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 16 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 17 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 18 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 19 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 20 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 21 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 22 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 23 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1080.1895 1111.3741 1163.9745 Red. masses -- 3.0190 1.7462 1.5059 Frc consts -- 2.0755 1.2708 1.2020 IR Inten -- 1.4130 4.7892 9.4625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 3 6 -0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 4 6 0.01 0.00 -0.01 -0.01 0.10 0.04 0.00 0.00 0.00 5 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 6 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 7 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 8 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 -0.07 -0.13 0.07 9 6 0.13 0.00 -0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 10 1 0.60 0.07 0.07 -0.05 0.08 0.02 -0.07 0.13 0.07 11 1 -0.02 0.01 0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 12 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 14 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 15 1 0.01 0.03 -0.05 -0.08 0.24 0.07 0.01 -0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 17 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 18 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 0.01 0.02 -0.01 19 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 0.04 20 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 0.02 0.04 21 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 -0.28 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6581 1191.3293 1198.8346 Red. masses -- 1.1794 1.1627 1.9766 Frc consts -- 0.9802 0.9723 1.6738 IR Inten -- 65.4268 0.0072 235.4636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 2 6 0.00 0.00 -0.02 -0.02 0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 0.02 0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 5 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.13 6 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 0.03 0.21 -0.13 7 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 8 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 9 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 10 1 -0.03 0.06 0.07 0.03 0.00 0.01 -0.37 0.35 0.20 11 1 0.22 0.02 -0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 12 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 13 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 15 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 16 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 18 1 0.03 0.01 -0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 19 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 20 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 21 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 0.03 0.00 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 23 1 -0.12 0.00 0.02 0.00 0.01 0.00 -0.17 0.00 0.04 37 38 39 A A A Frequencies -- 1212.6041 1233.9273 1290.5963 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9331 0.9895 1.0718 IR Inten -- 0.3218 4.8161 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 6 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 7 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 8 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 9 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 10 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 11 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 12 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 13 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 14 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 15 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 16 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 17 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 19 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0070 1324.0224 1370.2928 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5259 9.8539 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 5 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 6 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 7 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 9 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 11 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 12 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 13 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 14 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 15 1 -0.02 0.06 0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 16 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 17 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 18 1 0.02 0.07 -0.03 0.13 0.27 -0.13 -0.13 -0.29 0.13 19 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1429 1459.6251 1461.2462 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7882 5.4388 58.7366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 2 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 3 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 4 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 5 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 6 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 7 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 8 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 9 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 10 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 11 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 12 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 13 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 15 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 16 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 18 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 19 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 20 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 46 47 48 A A A Frequencies -- 1483.5658 1518.1592 1539.0040 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6920 0.8050 9.8817 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 2 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 3 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 4 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 5 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 6 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 7 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 9 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 11 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 12 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 13 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 14 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 15 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 16 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 17 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 18 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 49 50 51 A A A Frequencies -- 1568.9689 1573.4491 1613.1524 Red. masses -- 2.6880 1.2358 3.8026 Frc consts -- 3.8985 1.8027 5.8301 IR Inten -- 18.6448 1.1791 1.7837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.09 0.00 -0.05 -0.02 -0.07 0.12 0.22 2 6 0.03 -0.08 -0.09 -0.01 0.02 0.02 0.08 -0.09 -0.21 3 6 0.03 0.08 -0.09 -0.01 -0.02 0.02 -0.08 -0.09 0.21 4 6 -0.02 -0.19 0.09 0.00 0.05 -0.02 0.07 0.12 -0.21 5 1 0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 6 1 0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 7 6 0.00 0.13 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 8 1 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 9 6 0.00 -0.13 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 10 1 -0.08 0.05 0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 13 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 14 1 -0.31 -0.01 0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 15 1 -0.06 -0.04 0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 16 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 17 1 -0.31 0.01 0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 18 1 -0.06 0.04 0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 -0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 -0.23 0.00 0.36 -0.38 0.00 0.57 0.00 0.00 0.00 23 1 -0.38 0.00 -0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6940 3016.5013 3032.3289 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.6956 36.2148 76.4963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 14 1 0.00 0.00 -0.01 -0.09 0.13 -0.36 -0.10 0.15 -0.41 15 1 0.01 0.00 0.00 0.53 0.18 0.15 0.49 0.16 0.14 16 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 17 1 0.00 0.00 -0.01 0.09 0.13 0.36 -0.10 -0.16 -0.42 18 1 0.01 0.00 0.00 -0.53 0.18 -0.15 0.49 -0.16 0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4192 3058.2851 3111.5322 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2506 IR Inten -- 3.7266 54.7728 40.9616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 14 1 0.11 -0.21 0.54 0.10 -0.19 0.49 0.00 0.00 0.00 15 1 0.35 0.13 0.08 0.42 0.15 0.10 0.00 0.00 0.00 16 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 17 1 -0.11 -0.20 -0.53 0.10 0.19 0.49 0.00 0.00 0.00 18 1 -0.36 0.13 -0.09 0.42 -0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3555 3163.3325 3182.8097 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0080 2.4056 29.6806 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 5 1 -0.13 -0.16 0.24 0.08 0.10 -0.16 -0.26 -0.31 0.49 6 1 0.13 -0.16 -0.24 0.08 -0.11 -0.16 0.26 -0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.62 -0.03 -0.09 0.67 -0.03 0.04 -0.31 0.02 12 1 0.09 0.62 0.03 -0.09 -0.66 -0.03 -0.04 -0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6418 3240.2254 3259.6081 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2832 0.3589 8.2302 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 8 1 0.00 0.00 0.00 0.21 -0.43 -0.51 -0.20 0.44 0.51 9 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 10 1 0.00 0.00 0.00 -0.21 -0.43 0.52 -0.20 -0.44 0.51 11 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 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: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.874571806.445801945.96085 X 0.99964 0.00000 -0.02683 Y 0.00000 1.00000 0.00000 Z 0.02683 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95345 0.99906 0.92743 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.3 (Joules/Mol) 121.38799 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 160.06 189.70 233.97 241.30 (Kelvin) 334.59 380.66 562.78 759.00 790.30 838.20 859.49 1008.57 1071.33 1123.96 1176.32 1177.46 1205.12 1222.08 1247.15 1332.11 1383.32 1383.72 1398.68 1450.48 1463.09 1474.67 1513.38 1542.85 1554.15 1599.02 1674.70 1708.77 1714.06 1724.85 1744.66 1775.34 1856.88 1877.61 1904.97 1971.54 2021.68 2100.07 2102.40 2134.52 2184.29 2214.28 2257.39 2263.84 2320.96 4268.41 4340.07 4362.84 4364.41 4400.18 4476.80 4547.04 4551.32 4579.35 4602.13 4661.96 4689.84 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158439 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.630 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.098 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.247 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132849D-72 -72.876641 -167.804668 Total V=0 0.126260D+17 16.101264 37.074531 Vib (Bot) 0.279349D-86 -86.553853 -199.297612 Vib (Bot) 1 0.313233D+01 0.495867 1.141776 Vib (Bot) 2 0.184054D+01 0.264946 0.610062 Vib (Bot) 3 0.154548D+01 0.189064 0.435337 Vib (Bot) 4 0.124218D+01 0.094185 0.216870 Vib (Bot) 5 0.120253D+01 0.080097 0.184430 Vib (Bot) 6 0.845988D+00 -0.072636 -0.167250 Vib (Bot) 7 0.732483D+00 -0.135203 -0.311316 Vib (Bot) 8 0.458601D+00 -0.338565 -0.779576 Vib (Bot) 9 0.303858D+00 -0.517329 -1.191194 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252116 Vib (Bot) 11 0.260887D+00 -0.583548 -1.343668 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383768 Vib (V=0) 0.265493D+03 2.424053 5.581587 Vib (V=0) 1 0.367198D+01 0.564901 1.300732 Vib (V=0) 2 0.240725D+01 0.381521 0.878485 Vib (V=0) 3 0.212435D+01 0.327226 0.753467 Vib (V=0) 4 0.183904D+01 0.264590 0.609242 Vib (V=0) 5 0.180234D+01 0.255836 0.589085 Vib (V=0) 6 0.148270D+01 0.171053 0.393864 Vib (V=0) 7 0.138687D+01 0.142034 0.327046 Vib (V=0) 8 0.117846D+01 0.071317 0.164213 Vib (V=0) 9 0.108509D+01 0.035466 0.081663 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645108D+06 5.809632 13.377173 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002481 0.000000006 0.000000435 2 6 -0.000000793 0.000000071 -0.000001519 3 6 0.000002854 0.000000026 0.000003150 4 6 -0.000000683 0.000000418 -0.000001653 5 1 0.000000969 0.000000406 -0.000000358 6 1 0.000001079 0.000000245 -0.000000055 7 6 -0.000006183 0.000005277 0.000005559 8 1 -0.000003294 0.000001679 -0.000001308 9 6 0.000002265 0.000000432 -0.000004227 10 1 0.000001424 0.000002055 0.000002450 11 1 -0.000000321 0.000000016 -0.000001391 12 1 0.000001056 -0.000000016 0.000001004 13 6 -0.000001178 -0.000001073 -0.000001336 14 1 -0.000001182 0.000000007 -0.000000813 15 1 -0.000000064 0.000000196 -0.000001850 16 6 -0.000000048 -0.000000900 -0.000001119 17 1 -0.000000544 0.000000004 -0.000001080 18 1 -0.000000449 -0.000000109 -0.000001481 19 8 0.000015101 -0.000023439 -0.000000273 20 8 -0.000015664 -0.000020247 -0.000001673 21 6 0.000002358 0.000033181 0.000003330 22 1 -0.000000644 0.000004883 0.000002299 23 1 0.000001460 -0.000003116 0.000001908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033181 RMS 0.000006369 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020392 RMS 0.000002621 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 --- -0.03048 0.00063 0.00209 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11630 0.11816 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33664 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40582 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56948 0.56940 0.17308 -0.17307 0.15256 D63 D33 D3 D46 D20 1 -0.15254 0.12041 -0.12039 -0.11464 0.11463 Angle between quadratic step and forces= 79.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014828 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34848 0.00000 0.00000 -0.00015 -0.00015 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34822 0.00000 0.00000 0.00011 0.00011 4.34833 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68430 0.00002 0.00000 0.00010 0.00010 2.68440 R23 2.68448 -0.00002 0.00000 -0.00008 -0.00008 2.68440 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69844 0.00000 0.00000 0.00005 0.00005 1.69849 A5 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A6 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A7 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A8 1.64388 0.00000 0.00000 0.00005 0.00005 1.64394 A9 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A11 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A12 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A13 1.73626 0.00000 0.00000 0.00001 0.00001 1.73626 A14 1.64398 0.00000 0.00000 -0.00005 -0.00005 1.64394 A15 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A18 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A19 1.54594 0.00000 0.00000 0.00011 0.00011 1.54605 A20 1.86835 0.00000 0.00000 0.00003 0.00003 1.86838 A21 1.78487 0.00000 0.00000 -0.00004 -0.00004 1.78483 A22 2.22095 0.00000 0.00000 -0.00007 -0.00007 2.22089 A23 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A24 1.90152 0.00000 0.00000 0.00003 0.00003 1.90156 A25 1.86841 0.00000 0.00000 -0.00003 -0.00003 1.86838 A26 1.54612 0.00000 0.00000 -0.00007 -0.00007 1.54605 A27 1.78476 0.00000 0.00000 0.00007 0.00007 1.78483 A28 2.22084 0.00000 0.00000 0.00005 0.00005 2.22089 A29 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A30 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A31 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A32 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A35 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96918 A38 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A39 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A43 1.84720 -0.00001 0.00000 0.00001 0.00001 1.84721 A44 1.84713 0.00001 0.00000 0.00008 0.00008 1.84721 A45 1.87258 0.00000 0.00000 0.00002 0.00002 1.87260 A46 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A47 1.91225 0.00000 0.00000 -0.00005 -0.00005 1.91220 A48 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A49 1.91216 0.00000 0.00000 0.00004 0.00004 1.91220 A50 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93005 D1 -1.15234 0.00000 0.00000 -0.00001 -0.00001 -1.15235 D2 -2.98721 0.00000 0.00000 -0.00004 -0.00004 -2.98724 D3 0.58088 0.00000 0.00000 0.00008 0.00008 0.58096 D4 1.73973 0.00000 0.00000 -0.00003 -0.00003 1.73970 D5 -0.09514 0.00000 0.00000 -0.00006 -0.00006 -0.09520 D6 -2.81024 0.00000 0.00000 0.00005 0.00005 -2.81018 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89297 0.00000 0.00000 0.00001 0.00001 2.89298 D9 -2.89300 0.00000 0.00000 0.00002 0.00002 -2.89298 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -3.03975 0.00000 0.00000 -0.00012 -0.00012 -3.03987 D12 0.99660 0.00000 0.00000 -0.00009 -0.00009 0.99651 D13 -1.00132 0.00000 0.00000 -0.00013 -0.00013 -1.00145 D14 -0.92560 0.00000 0.00000 -0.00012 -0.00012 -0.92572 D15 3.11075 0.00000 0.00000 -0.00010 -0.00010 3.11066 D16 1.11283 0.00000 0.00000 -0.00013 -0.00013 1.11270 D17 1.11985 0.00000 0.00000 -0.00011 -0.00011 1.11975 D18 -1.12698 0.00000 0.00000 -0.00008 -0.00008 -1.12706 D19 -3.12490 0.00000 0.00000 -0.00011 -0.00011 -3.12502 D20 -0.55028 0.00000 0.00000 -0.00020 -0.00020 -0.55048 D21 -2.72523 0.00000 0.00000 -0.00020 -0.00020 -2.72543 D22 1.55830 0.00000 0.00000 -0.00021 -0.00021 1.55809 D23 1.21354 0.00000 0.00000 -0.00012 -0.00012 1.21342 D24 -0.96141 0.00000 0.00000 -0.00012 -0.00012 -0.96153 D25 -2.96107 0.00000 0.00000 -0.00013 -0.00013 -2.96120 D26 3.00542 0.00000 0.00000 -0.00009 -0.00009 3.00534 D27 0.83047 0.00000 0.00000 -0.00008 -0.00008 0.83039 D28 -1.16919 0.00000 0.00000 -0.00009 -0.00009 -1.16928 D29 1.15236 0.00000 0.00000 -0.00002 -0.00002 1.15234 D30 -1.73966 0.00000 0.00000 -0.00003 -0.00003 -1.73970 D31 2.98727 0.00000 0.00000 -0.00003 -0.00003 2.98724 D32 0.09524 0.00000 0.00000 -0.00004 -0.00004 0.09520 D33 -0.58101 0.00000 0.00000 0.00005 0.00005 -0.58096 D34 2.81015 0.00000 0.00000 0.00003 0.00003 2.81018 D35 -0.99642 0.00000 0.00000 -0.00009 -0.00009 -0.99651 D36 3.03998 0.00000 0.00000 -0.00011 -0.00011 3.03987 D37 1.00153 0.00000 0.00000 -0.00008 -0.00008 1.00145 D38 -3.11056 0.00000 0.00000 -0.00009 -0.00009 -3.11066 D39 0.92583 0.00000 0.00000 -0.00011 -0.00011 0.92572 D40 -1.11262 0.00000 0.00000 -0.00008 -0.00008 -1.11270 D41 1.12714 0.00000 0.00000 -0.00008 -0.00008 1.12706 D42 -1.11965 0.00000 0.00000 -0.00010 -0.00010 -1.11975 D43 3.12508 0.00000 0.00000 -0.00007 -0.00007 3.12502 D44 2.72560 0.00000 0.00000 -0.00017 -0.00017 2.72542 D45 -1.55791 0.00000 0.00000 -0.00018 -0.00018 -1.55809 D46 0.55065 0.00000 0.00000 -0.00017 -0.00017 0.55048 D47 0.96164 0.00000 0.00000 -0.00011 -0.00011 0.96153 D48 2.96132 0.00000 0.00000 -0.00012 -0.00012 2.96120 D49 -1.21331 0.00000 0.00000 -0.00011 -0.00011 -1.21342 D50 -0.83030 0.00000 0.00000 -0.00010 -0.00010 -0.83039 D51 1.16939 0.00000 0.00000 -0.00011 -0.00011 1.16928 D52 -3.00525 0.00000 0.00000 -0.00009 -0.00009 -3.00534 D53 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D54 1.77285 0.00000 0.00000 0.00000 0.00000 1.77285 D55 -1.91798 0.00000 0.00000 0.00004 0.00004 -1.91794 D56 -1.77281 0.00000 0.00000 -0.00004 -0.00004 -1.77285 D57 0.00013 0.00000 0.00000 -0.00014 -0.00014 0.00000 D58 2.59249 0.00000 0.00000 -0.00010 -0.00010 2.59239 D59 1.91785 0.00000 0.00000 0.00009 0.00009 1.91794 D60 -2.59239 0.00000 0.00000 -0.00001 -0.00001 -2.59240 D61 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D62 2.16090 0.00000 0.00000 -0.00024 -0.00024 2.16065 D63 -2.47159 0.00000 0.00000 -0.00015 -0.00015 -2.47174 D64 0.18744 0.00000 0.00000 -0.00028 -0.00028 0.18717 D65 -2.16087 0.00000 0.00000 0.00022 0.00022 -2.16065 D66 -0.18738 0.00000 0.00000 0.00021 0.00021 -0.18717 D67 2.47147 0.00000 0.00000 0.00027 0.00027 2.47174 D68 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D69 2.16708 0.00000 0.00000 0.00024 0.00024 2.16732 D70 -2.09756 0.00000 0.00000 0.00025 0.00025 -2.09732 D71 -2.16756 0.00000 0.00000 0.00024 0.00024 -2.16732 D72 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D73 2.01830 0.00000 0.00000 0.00026 0.00026 2.01855 D74 2.09707 0.00000 0.00000 0.00025 0.00025 2.09732 D75 -2.01880 0.00000 0.00000 0.00025 0.00025 -2.01855 D76 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D77 -0.30185 0.00000 0.00000 0.00041 0.00041 -0.30144 D78 1.78283 0.00000 0.00000 0.00042 0.00042 1.78325 D79 -2.37641 0.00000 0.00000 0.00037 0.00037 -2.37604 D80 0.30182 0.00000 0.00000 -0.00038 -0.00038 0.30144 D81 -1.78284 0.00000 0.00000 -0.00040 -0.00040 -1.78325 D82 2.37644 0.00000 0.00000 -0.00040 -0.00040 2.37604 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000802 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-4.853086D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3011 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.301 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4206 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5416 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1307 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7622 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3137 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0014 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6707 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4802 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1876 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9484 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3181 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6674 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4802 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1932 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.949 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.541 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7617 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1312 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5761 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0486 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2655 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2513 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4634 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9492 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0522 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5863 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2594 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2447 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9515 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4627 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1654 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0575 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8252 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3243 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9626 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1841 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8259 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1642 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0586 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.963 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.184 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3233 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8367 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8329 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2909 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8899 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5638 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.891 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5586 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5845 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.024 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1543 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2822 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6789 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4513 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0148 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.755 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7569 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0019 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1647 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.1011 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3715 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0329 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2329 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7603 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.163 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5712 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0438 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5287 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1441 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2837 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5307 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0848 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6569 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1981 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5827 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9895 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0255 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6754 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1579 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.457 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2894 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0098 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0906 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1778 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3833 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2221 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0462 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7482 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5802 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1515 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0541 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1653 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2614 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5498 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.098 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6713 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5175 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5724 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 67.0009 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1879 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0058 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5766 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8922 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5748 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0077 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5389 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8847 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5328 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0017 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.8103 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6119 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7397 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.8088 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7361 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6049 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0132 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1646 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1815 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1918 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0141 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6398 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1533 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6689 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.015 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2947 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1487 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.158 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2932 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.1495 -DE/DX = 0.0 ! ! 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OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 41 minutes 46.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 20:37:04 2018.