Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7096. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.10526 0.35604 0. C -2.10525 1.76398 -0.00001 H -2.56706 -0.18937 0.81774 H -2.56703 2.30941 0.81773 C -1.715 -0.29669 -1.16153 H -1.86935 -1.37008 -1.26359 C -1.71496 2.41669 -1.16154 H -1.86933 3.49008 -1.26363 C -0.62454 0.28871 -2.02675 H 0.34902 -0.07692 -1.63501 H -0.68711 -0.09701 -3.06109 C -0.62453 1.83127 -2.02677 H -0.68712 2.21697 -3.06112 H 0.34904 2.19689 -1.63506 C -3.32807 0.36032 -2.40837 H -3.00074 -0.35438 -3.13906 C -3.32807 1.75967 -2.40839 H -3.00073 2.47437 -3.13906 O -4.45478 -0.10425 -1.6964 O -4.45478 2.22426 -1.69642 C -5.10953 1.06001 -1.12439 H -6.15509 1.06001 -1.45687 H -4.94318 1.06002 -0.03921 Add virtual bond connecting atoms C15 and C5 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C7 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.086 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3884 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.086 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3883 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.142 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1421 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1113 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1113 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3994 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 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(2,1,3) 120.1471 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.0433 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.8889 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.1469 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 118.0434 calculate D2E/DX2 analytically ! ! A6 A(4,2,7) 120.889 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.1236 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 120.0054 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 97.5332 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 115.5097 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 98.1065 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 95.2431 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 120.124 calculate D2E/DX2 analytically ! ! A14 A(2,7,12) 120.0061 calculate D2E/DX2 analytically ! ! A15 A(2,7,17) 97.5323 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 115.5101 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.1046 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 95.2421 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 107.6437 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 111.0933 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 112.8092 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3413 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2087 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4163 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 112.8092 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 111.0932 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 107.6437 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.4164 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.2087 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3412 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 87.8433 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 107.8626 calculate D2E/DX2 analytically ! ! A33 A(5,15,19) 101.9212 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.7531 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 111.5736 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 109.2169 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 107.861 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 87.8418 calculate D2E/DX2 analytically ! ! A39 A(7,17,20) 101.9211 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.7542 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 109.2173 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 111.574 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 107.1302 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 107.1301 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4975 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0664 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7139 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0663 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7136 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3556 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -169.1187 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 169.118 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) -0.0005 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -169.0594 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 35.4304 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) -65.1031 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -0.0256 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) -155.5359 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) 103.9307 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 169.0565 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,12) -35.429 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,17) 65.1029 calculate D2E/DX2 analytically ! ! D14 D(4,2,7,8) 0.0223 calculate D2E/DX2 analytically ! ! D15 D(4,2,7,12) 155.5369 calculate D2E/DX2 analytically ! ! D16 D(4,2,7,17) -103.9313 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 86.8354 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -158.3142 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -33.7151 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -69.7566 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 45.0938 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.6929 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -171.3339 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -56.4835 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 68.1155 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -169.2699 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 57.2574 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,19) -57.6704 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) -47.2522 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 179.2752 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) 64.3474 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 69.4857 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -63.987 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) -178.9148 calculate D2E/DX2 analytically ! ! D35 D(2,7,12,9) 33.7127 calculate D2E/DX2 analytically ! ! D36 D(2,7,12,13) 158.3118 calculate D2E/DX2 analytically ! ! D37 D(2,7,12,14) -86.8379 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.6912 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -45.0921 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 69.7582 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -68.1164 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 56.4827 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 171.333 calculate D2E/DX2 analytically ! ! D44 D(2,7,17,15) -57.258 calculate D2E/DX2 analytically ! ! D45 D(2,7,17,18) 169.2692 calculate D2E/DX2 analytically ! ! D46 D(2,7,17,20) 57.6697 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) -179.2754 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) 47.2517 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) -64.3478 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 63.9868 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -69.486 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,20) 178.9144 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) 0.0014 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) -124.967 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) 119.6526 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) -119.6496 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 115.382 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0015 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) 124.9698 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0014 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.379 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) 0.0003 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,18) 103.5693 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,20) -110.0081 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) -103.572 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.003 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 146.4197 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,7) 110.0093 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -146.4217 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.001 calculate D2E/DX2 analytically ! ! D71 D(5,15,19,21) 108.3977 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -159.1885 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -5.5302 calculate D2E/DX2 analytically ! ! D74 D(7,17,20,21) -108.3975 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 5.5287 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 159.1903 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 8.747 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 124.6479 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -108.229 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -8.7464 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -124.6473 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 108.2297 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 -2.105263 0.356037 0.000000 2 6 0 -2.105247 1.763984 -0.000006 3 1 0 -2.567057 -0.189374 0.817742 4 1 0 -2.567031 2.309411 0.817732 5 6 0 -1.715000 -0.296689 -1.161534 6 1 0 -1.869350 -1.370081 -1.263590 7 6 0 -1.714960 2.416693 -1.161537 8 1 0 -1.869325 3.490078 -1.263627 9 6 0 -0.624537 0.288707 -2.026754 10 1 0 0.349020 -0.076919 -1.635006 11 1 0 -0.687105 -0.097012 -3.061094 12 6 0 -0.624528 1.831267 -2.026770 13 1 0 -0.687117 2.216966 -3.061117 14 1 0 0.349044 2.196890 -1.635055 15 6 0 -3.328065 0.360319 -2.408371 16 1 0 -3.000741 -0.354381 -3.139057 17 6 0 -3.328074 1.759674 -2.408389 18 1 0 -3.000728 2.474372 -3.139061 19 8 0 -4.454779 -0.104253 -1.696403 20 8 0 -4.454775 2.224258 -1.696418 21 6 0 -5.109532 1.060006 -1.124392 22 1 0 -6.155094 1.060006 -1.456873 23 1 0 -4.943179 1.060015 -0.039212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407947 0.000000 3 H 1.086015 2.167392 0.000000 4 H 2.167391 1.086016 2.498785 0.000000 5 C 1.388351 2.397460 2.157557 3.381598 0.000000 6 H 2.152161 3.387426 2.492550 4.284544 1.089224 7 C 2.397459 1.388347 3.381597 2.157554 2.713382 8 H 3.387423 2.152161 4.284541 2.492554 3.791285 9 C 2.510939 2.911469 3.477514 3.993448 1.510101 10 H 2.980638 3.476431 3.812102 4.495981 2.129003 11 H 3.403927 3.852881 4.311394 4.936627 2.169048 12 C 2.911473 2.510942 3.993452 3.477518 2.542825 13 H 3.852873 3.403922 4.936618 4.311391 3.314124 14 H 3.476459 2.980661 4.496011 3.812128 3.271458 15 C 2.701021 3.043975 3.359926 3.845240 2.142018 16 H 3.340697 3.891403 3.983914 4.789579 2.359461 17 C 3.043978 2.701043 3.845238 3.359949 2.895735 18 H 3.891389 3.340689 4.789562 3.983907 3.639023 19 O 2.934259 3.447952 3.145102 3.963615 2.798125 20 O 3.447940 2.934271 3.963597 3.145120 3.761335 21 C 3.284123 3.284137 3.434678 3.434701 3.655797 22 H 4.361099 4.361113 4.428186 4.428209 4.652127 23 H 2.924190 2.924204 2.818031 2.818053 3.677145 6 7 8 9 10 6 H 0.000000 7 C 3.791294 0.000000 8 H 4.860159 1.089223 0.000000 9 C 2.209877 2.542823 3.518613 0.000000 10 H 2.594491 3.271435 4.216924 1.111288 0.000000 11 H 2.499886 3.314139 4.182792 1.105691 1.762863 12 C 3.518615 1.510097 2.209878 1.542560 2.177716 13 H 4.182784 2.169045 2.499880 2.189065 2.892971 14 H 4.216935 2.129001 2.594505 2.177717 2.273809 15 C 2.536268 2.895752 3.637823 2.731268 3.782886 16 H 2.414346 3.639048 4.424614 2.701319 3.682398 17 C 3.637830 2.142067 2.536282 3.101371 4.182370 18 H 4.424616 2.359476 2.414329 3.414768 4.471250 19 O 2.911029 3.761364 4.448717 3.864493 4.804269 20 O 4.448712 2.798163 2.911041 4.304208 5.326878 21 C 4.052589 3.655831 4.052601 4.639433 5.599028 22 H 4.930546 4.652162 4.930559 5.613085 6.605137 23 H 4.105227 3.677171 4.105238 4.816213 5.643275 11 12 13 14 15 11 H 0.000000 12 C 2.189064 0.000000 13 H 2.313978 1.105692 0.000000 14 H 2.892953 1.111289 1.762863 0.000000 15 C 2.758599 3.101358 3.293603 4.182361 0.000000 16 H 2.329212 3.414766 3.459878 4.471249 1.073238 17 C 3.293634 2.731285 2.758591 3.782909 1.399355 18 H 3.459905 2.701315 2.329191 3.682391 2.260592 19 O 4.007219 4.304208 4.630959 5.326888 1.411457 20 O 4.630980 3.864501 4.007206 4.804289 2.291423 21 C 4.964611 4.639439 4.964596 5.599048 2.304732 22 H 5.814733 5.613091 5.814716 6.605154 3.063822 23 H 5.346461 4.816219 5.346448 5.643299 2.951454 16 17 18 19 20 16 H 0.000000 17 C 2.260586 0.000000 18 H 2.828753 1.073234 0.000000 19 O 2.063502 2.291421 3.293149 0.000000 20 O 3.293145 1.411452 2.063499 2.328511 0.000000 21 C 3.241352 2.304729 3.241354 1.453065 1.453067 22 H 3.844500 3.063815 3.844504 2.074595 2.074596 23 H 3.922068 2.951455 3.922064 2.083347 2.083346 21 22 23 21 C 0.000000 22 H 1.097152 0.000000 23 H 1.097857 1.865074 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 -0.600302 0.703963 1.452528 2 6 0 -0.600318 -0.703984 1.452522 3 1 0 -0.138508 1.249374 2.270270 4 1 0 -0.138534 -1.249411 2.270260 5 6 0 -0.990565 1.356689 0.290994 6 1 0 -0.836216 2.430081 0.188938 7 6 0 -0.990605 -1.356693 0.290991 8 1 0 -0.836239 -2.430078 0.188901 9 6 0 -2.081028 0.771293 -0.574226 10 1 0 -3.054585 1.136918 -0.182478 11 1 0 -2.018460 1.157012 -1.608566 12 6 0 -2.081037 -0.771267 -0.574242 13 1 0 -2.018448 -1.156966 -1.608589 14 1 0 -3.054609 -1.136891 -0.182527 15 6 0 0.622500 0.699681 -0.955843 16 1 0 0.295176 1.414381 -1.686529 17 6 0 0.622509 -0.699674 -0.955861 18 1 0 0.295163 -1.414372 -1.686533 19 8 0 1.749214 1.164253 -0.243875 20 8 0 1.749210 -1.164258 -0.243890 21 6 0 2.403967 -0.000005 0.328136 22 1 0 3.449529 -0.000005 -0.004345 23 1 0 2.237614 -0.000014 1.413316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533428 1.0814388 0.9942941 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 658.6039417737 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= 9.76D-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) = -500.485114072 A.U. after 15 cycles NFock= 15 Conv=0.34D-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 1.18D-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 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 61 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.67D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 392 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 -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98251 1.02985 Alpha virt. eigenvalues -- 1.06449 1.08626 1.12203 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19660 1.22466 1.23176 1.24549 1.29743 Alpha virt. eigenvalues -- 1.34489 1.37464 1.43125 1.44011 1.46359 Alpha virt. eigenvalues -- 1.47632 1.48044 1.54389 1.58075 1.63308 Alpha virt. eigenvalues -- 1.65283 1.65743 1.71052 1.72672 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85416 1.86719 1.89051 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97109 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01700 2.02782 2.02906 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17238 2.19875 2.24160 Alpha virt. eigenvalues -- 2.24887 2.28816 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41055 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51503 2.54841 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70088 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85338 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13300 4.01600 4.11848 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28717 4.38999 4.42130 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64570 4.89265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882619 0.551363 0.368951 -0.050671 0.528001 -0.036893 2 C 0.551363 4.882603 -0.050670 0.368951 -0.040477 0.006847 3 H 0.368951 -0.050670 0.612710 -0.007234 -0.050518 -0.007364 4 H -0.050671 0.368951 -0.007234 0.612712 0.005937 -0.000140 5 C 0.528001 -0.040477 -0.050518 0.005937 5.034196 0.361981 6 H -0.036893 0.006847 -0.007364 -0.000140 0.361981 0.607345 7 C -0.040478 0.528008 0.005937 -0.050518 -0.023547 0.000278 8 H 0.006847 -0.036893 -0.000140 -0.007364 0.000278 -0.000004 9 C -0.024936 -0.029303 0.005176 -0.000131 0.365901 -0.051168 10 H -0.006290 0.002366 -0.000024 0.000005 -0.033025 -0.000898 11 H 0.004050 0.000771 -0.000175 0.000015 -0.039162 -0.001365 12 C -0.029303 -0.024936 -0.000131 0.005176 -0.038506 0.005493 13 H 0.000771 0.004049 0.000015 -0.000175 0.002019 -0.000179 14 H 0.002366 -0.006290 0.000005 -0.000024 0.002073 -0.000119 15 C -0.021704 -0.036076 0.000657 0.000524 0.159095 -0.014491 16 H 0.000170 0.001386 -0.000176 0.000013 -0.034841 -0.000545 17 C -0.036079 -0.021701 0.000524 0.000657 -0.012645 0.001638 18 H 0.001386 0.000169 0.000013 -0.000176 0.002269 -0.000062 19 O 0.003096 0.002954 0.000094 -0.000046 -0.032975 0.001669 20 O 0.002955 0.003096 -0.000046 0.000094 -0.000166 -0.000020 21 C -0.000109 -0.000109 -0.000235 -0.000235 0.000364 -0.000118 22 H 0.000462 0.000462 -0.000005 -0.000005 -0.000134 0.000001 23 H -0.000764 -0.000764 0.001128 0.001128 0.001403 -0.000006 7 8 9 10 11 12 1 C -0.040478 0.006847 -0.024936 -0.006290 0.004050 -0.029303 2 C 0.528008 -0.036893 -0.029303 0.002366 0.000771 -0.024936 3 H 0.005937 -0.000140 0.005176 -0.000024 -0.000175 -0.000131 4 H -0.050518 -0.007364 -0.000131 0.000005 0.000015 0.005176 5 C -0.023547 0.000278 0.365901 -0.033025 -0.039162 -0.038506 6 H 0.000278 -0.000004 -0.051168 -0.000898 -0.001365 0.005493 7 C 5.034187 0.361981 -0.038507 0.002072 0.002020 0.365906 8 H 0.361981 0.607345 0.005494 -0.000119 -0.000179 -0.051168 9 C -0.038507 0.005494 5.086073 0.363286 0.359015 0.334343 10 H 0.002072 -0.000119 0.363286 0.608936 -0.042682 -0.035438 11 H 0.002020 -0.000179 0.359015 -0.042682 0.627275 -0.030678 12 C 0.365906 -0.051168 0.334343 -0.035438 -0.030678 5.086065 13 H -0.039162 -0.001365 -0.030678 0.004905 -0.012257 0.359015 14 H -0.033027 -0.000898 -0.035439 -0.011027 0.004905 0.363287 15 C -0.012644 0.001638 -0.025147 0.002910 -0.006429 -0.012982 16 H 0.002269 -0.000062 -0.002550 -0.000344 0.008630 0.000142 17 C 0.159089 -0.014491 -0.012983 0.000493 0.000641 -0.025143 18 H -0.034838 -0.000545 0.000142 0.000025 -0.000586 -0.002550 19 O -0.000166 -0.000020 0.000866 -0.000042 0.000187 0.000257 20 O -0.032973 0.001669 0.000257 -0.000001 -0.000005 0.000865 21 C 0.000364 -0.000118 -0.000034 0.000001 -0.000011 -0.000034 22 H -0.000134 0.000001 0.000005 0.000000 0.000000 0.000005 23 H 0.001403 -0.000006 -0.000039 0.000002 -0.000003 -0.000039 13 14 15 16 17 18 1 C 0.000771 0.002366 -0.021704 0.000170 -0.036079 0.001386 2 C 0.004049 -0.006290 -0.036076 0.001386 -0.021701 0.000169 3 H 0.000015 0.000005 0.000657 -0.000176 0.000524 0.000013 4 H -0.000175 -0.000024 0.000524 0.000013 0.000657 -0.000176 5 C 0.002019 0.002073 0.159095 -0.034841 -0.012645 0.002269 6 H -0.000179 -0.000119 -0.014491 -0.000545 0.001638 -0.000062 7 C -0.039162 -0.033027 -0.012644 0.002269 0.159089 -0.034838 8 H -0.001365 -0.000898 0.001638 -0.000062 -0.014491 -0.000545 9 C -0.030678 -0.035439 -0.025147 -0.002550 -0.012983 0.000142 10 H 0.004905 -0.011027 0.002910 -0.000344 0.000493 0.000025 11 H -0.012257 0.004905 -0.006429 0.008630 0.000641 -0.000586 12 C 0.359015 0.363287 -0.012982 0.000142 -0.025143 -0.002550 13 H 0.627276 -0.042683 0.000641 -0.000586 -0.006429 0.008630 14 H -0.042683 0.608937 0.000493 0.000025 0.002910 -0.000344 15 C 0.000641 0.000493 4.932014 0.367983 0.471499 -0.040674 16 H -0.000586 0.000025 0.367983 0.562668 -0.040673 -0.001619 17 C -0.006429 0.002910 0.471499 -0.040673 4.932009 0.367983 18 H 0.008630 -0.000344 -0.040674 -0.001619 0.367983 0.562664 19 O -0.000005 -0.000001 0.226595 -0.034809 -0.036305 0.002058 20 O 0.000187 -0.000042 -0.036305 0.002058 0.226597 -0.034809 21 C -0.000011 0.000001 -0.053339 0.005552 -0.053338 0.005552 22 H 0.000000 0.000000 0.004158 0.000066 0.004158 0.000066 23 H -0.000003 0.000002 0.003749 -0.000345 0.003750 -0.000345 19 20 21 22 23 1 C 0.003096 0.002955 -0.000109 0.000462 -0.000764 2 C 0.002954 0.003096 -0.000109 0.000462 -0.000764 3 H 0.000094 -0.000046 -0.000235 -0.000005 0.001128 4 H -0.000046 0.000094 -0.000235 -0.000005 0.001128 5 C -0.032975 -0.000166 0.000364 -0.000134 0.001403 6 H 0.001669 -0.000020 -0.000118 0.000001 -0.000006 7 C -0.000166 -0.032973 0.000364 -0.000134 0.001403 8 H -0.000020 0.001669 -0.000118 0.000001 -0.000006 9 C 0.000866 0.000257 -0.000034 0.000005 -0.000039 10 H -0.000042 -0.000001 0.000001 0.000000 0.000002 11 H 0.000187 -0.000005 -0.000011 0.000000 -0.000003 12 C 0.000257 0.000865 -0.000034 0.000005 -0.000039 13 H -0.000005 0.000187 -0.000011 0.000000 -0.000003 14 H -0.000001 -0.000042 0.000001 0.000000 0.000002 15 C 0.226595 -0.036305 -0.053339 0.004158 0.003749 16 H -0.034809 0.002058 0.005552 0.000066 -0.000345 17 C -0.036305 0.226597 -0.053338 0.004158 0.003750 18 H 0.002058 -0.034809 0.005552 0.000066 -0.000345 19 O 8.234605 -0.040873 0.250640 -0.037544 -0.044659 20 O -0.040873 8.234601 0.250638 -0.037544 -0.044659 21 C 0.250640 0.250638 4.669256 0.355661 0.361531 22 H -0.037544 -0.037544 0.355661 0.620091 -0.059681 23 H -0.044659 -0.044659 0.361531 -0.059681 0.626088 Mulliken charges: 1 1 C -0.105808 2 C -0.105806 3 H 0.121508 4 H 0.121508 5 C -0.157520 6 H 0.128118 7 C -0.157520 8 H 0.128118 9 C -0.269644 10 H 0.144889 11 H 0.126025 12 C -0.269646 13 H 0.126025 14 H 0.144888 15 C 0.087835 16 H 0.165587 17 C 0.087840 18 H 0.165588 19 O -0.495576 20 O -0.495574 21 C 0.208129 22 H 0.149911 23 H 0.151127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015700 2 C 0.015702 5 C -0.029402 7 C -0.029402 9 C 0.001270 12 C 0.001267 15 C 0.253422 17 C 0.253427 19 O -0.495576 20 O -0.495574 21 C 0.509166 APT charges: 1 1 C -0.497414 2 C -0.497414 3 H 0.489227 4 H 0.489228 5 C -0.482161 6 H 0.466520 7 C -0.482145 8 H 0.466510 9 C -0.945891 10 H 0.558156 11 H 0.407753 12 C -0.945892 13 H 0.407748 14 H 0.558160 15 C -0.353747 16 H 0.483216 17 C -0.353733 18 H 0.483214 19 O -0.333003 20 O -0.332996 21 C -0.524154 22 H 0.634364 23 H 0.304455 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008187 2 C -0.008186 5 C -0.015642 7 C -0.015635 9 C 0.020019 12 C 0.020016 15 C 0.129469 17 C 0.129481 19 O -0.333003 20 O -0.332996 21 C 0.414665 Electronic spatial extent (au): = 1410.8946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4379 Y= 0.0000 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2821 ZZ= -62.7803 XY= -0.0001 XZ= 3.8735 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7196 ZZ= 1.7822 XY= -0.0001 XZ= 3.8735 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3728 YYY= 0.0000 ZZZ= -3.1492 XYY= -4.3874 XXY= -0.0001 XXZ= 2.3017 XZZ= 9.8003 YZZ= -0.0001 YYZ= -2.9594 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6947 YYYY= -455.1783 ZZZZ= -374.2085 XXXY= -0.0005 XXXZ= 9.5876 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= 10.5891 ZZZY= -0.0001 XXYY= -266.3785 XXZZ= -239.5879 YYZZ= -133.3012 XXYZ= 0.0001 YYXZ= 2.6227 ZZXY= 0.0000 N-N= 6.586039417737D+02 E-N=-2.482276941140D+03 KE= 4.957891340027D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.804 0.000 173.593 -16.427 0.001 165.687 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 0.004974215 0.015245992 0.013694953 2 6 0.004972938 -0.015246656 0.013695790 3 1 -0.001478764 -0.000387720 -0.000141841 4 1 -0.001478734 0.000387678 -0.000142275 5 6 -0.011011621 0.001654839 -0.018255955 6 1 0.001647980 -0.000153745 0.003610611 7 6 -0.011013998 -0.001653980 -0.018257616 8 1 0.001649547 0.000155073 0.003611776 9 6 0.014047772 -0.008922380 -0.000102581 10 1 -0.005671263 0.002517236 -0.003751931 11 1 -0.000764346 -0.000224533 0.004953443 12 6 0.014048370 0.008922092 -0.000103696 13 1 -0.000764114 0.000224565 0.004953879 14 1 -0.005671282 -0.002517407 -0.003751963 15 6 -0.004295114 -0.014627589 0.020479879 16 1 -0.000364819 0.003915753 -0.011769953 17 6 -0.004295023 0.014625327 0.020482430 18 1 -0.000364230 -0.003914404 -0.011771768 19 8 -0.003991763 0.018077013 -0.000472505 20 8 -0.003991616 -0.018076886 -0.000472422 21 6 0.022879030 -0.000000328 -0.021292755 22 1 -0.000565479 0.000000035 0.007630861 23 1 -0.008497684 0.000000026 -0.002826359 ------------------------------------------------------------------- Cartesian Forces: Max 0.022879030 RMS 0.009296299 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015479572 RMS 0.003591093 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 --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32177 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41545 0.41728 0.43884 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D72 1 0.55187 0.55185 0.18634 -0.18634 -0.14235 D76 R18 D6 D12 D9 1 0.14234 -0.13194 -0.12184 0.12184 -0.12041 RFO step: Lambda0=4.216211989D-03 Lambda=-1.19713699D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930531 RMS(Int)= 0.00049643 Iteration 2 RMS(Cart)= 0.00048853 RMS(Int)= 0.00016076 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66063 -0.01156 0.00000 0.00280 0.00251 2.66315 R2 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R3 2.62360 0.01191 0.00000 -0.00452 -0.00466 2.61894 R4 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R5 2.62360 0.01191 0.00000 -0.00452 -0.00466 2.61894 R6 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R7 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R8 4.04783 0.00084 0.00000 0.18361 0.18373 4.23156 R9 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R10 2.85367 0.00361 0.00000 0.00564 0.00560 2.85927 R11 4.04792 0.00084 0.00000 0.18359 0.18371 4.23163 R12 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R13 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R14 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R15 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R16 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R17 2.02813 0.00529 0.00000 0.00886 0.00886 2.03699 R18 2.64440 0.00247 0.00000 -0.02293 -0.02277 2.62162 R19 2.66727 -0.00893 0.00000 -0.03077 -0.03085 2.63641 R20 2.02812 0.00530 0.00000 0.00887 0.00887 2.03698 R21 2.66726 -0.00893 0.00000 -0.03077 -0.03085 2.63641 R22 2.74589 -0.01548 0.00000 -0.04369 -0.04349 2.70241 R23 2.74590 -0.01548 0.00000 -0.04369 -0.04349 2.70241 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 A1 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 A2 2.06024 -0.00030 0.00000 0.00496 0.00480 2.06505 A3 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A4 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 A5 2.06025 -0.00030 0.00000 0.00496 0.00480 2.06505 A6 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A7 2.09655 -0.00076 0.00000 -0.00753 -0.00768 2.08887 A8 2.09449 0.00006 0.00000 0.00585 0.00600 2.10049 A9 1.70228 0.00252 0.00000 0.00320 0.00322 1.70549 A10 2.01602 -0.00078 0.00000 0.00429 0.00427 2.02030 A11 1.71228 0.00001 0.00000 0.00308 0.00327 1.71555 A12 1.66231 0.00102 0.00000 -0.01265 -0.01282 1.64949 A13 2.09656 -0.00076 0.00000 -0.00754 -0.00768 2.08888 A14 2.09450 0.00006 0.00000 0.00585 0.00600 2.10050 A15 1.70226 0.00252 0.00000 0.00321 0.00322 1.70548 A16 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A17 1.71225 0.00002 0.00000 0.00310 0.00328 1.71553 A18 1.66229 0.00102 0.00000 -0.01265 -0.01281 1.64947 A19 1.87874 0.00169 0.00000 0.00319 0.00325 1.88199 A20 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93068 A21 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A22 1.83855 -0.00054 0.00000 -0.00058 -0.00060 1.83795 A23 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A24 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A25 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A26 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A27 1.87874 0.00169 0.00000 0.00319 0.00325 1.88199 A28 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A29 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A30 1.83855 -0.00054 0.00000 -0.00058 -0.00060 1.83795 A31 1.53316 0.00226 0.00000 0.00132 0.00049 1.53364 A32 1.88256 -0.00061 0.00000 -0.00885 -0.00864 1.87392 A33 1.77886 0.00558 0.00000 0.01673 0.01664 1.79550 A34 2.29953 -0.00319 0.00000 -0.03812 -0.03821 2.26132 A35 1.94733 0.00302 0.00000 0.03835 0.03848 1.98580 A36 1.90619 -0.00306 0.00000 -0.00136 -0.00144 1.90475 A37 1.88253 -0.00061 0.00000 -0.00884 -0.00863 1.87390 A38 1.53313 0.00226 0.00000 0.00133 0.00049 1.53362 A39 1.77886 0.00558 0.00000 0.01673 0.01664 1.79550 A40 2.29954 -0.00319 0.00000 -0.03813 -0.03821 2.26133 A41 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90476 A42 1.94733 0.00302 0.00000 0.03835 0.03848 1.98581 A43 1.86977 0.00120 0.00000 -0.00281 -0.00282 1.86696 A44 1.86977 0.00120 0.00000 -0.00281 -0.00282 1.86696 A45 1.85873 0.00363 0.00000 0.01216 0.01206 1.87079 A46 1.88611 0.00076 0.00000 0.01879 0.01840 1.90452 A47 1.89741 0.00171 0.00000 0.01534 0.01504 1.91245 A48 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A49 1.89741 0.00171 0.00000 0.01534 0.01504 1.91245 A50 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.95168 0.00154 0.00000 0.02832 0.02845 -2.92323 D3 2.95167 -0.00154 0.00000 -0.02832 -0.02845 2.92322 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -2.95064 -0.00061 0.00000 -0.01016 -0.01011 -2.96075 D6 0.61838 0.00355 0.00000 -0.01813 -0.01810 0.60028 D7 -1.13626 0.00079 0.00000 -0.00658 -0.00638 -1.14264 D8 -0.00045 -0.00214 0.00000 -0.03807 -0.03807 -0.03852 D9 -2.71461 0.00202 0.00000 -0.04605 -0.04606 -2.76068 D10 1.81393 -0.00074 0.00000 -0.03450 -0.03434 1.77959 D11 2.95059 0.00061 0.00000 0.01018 0.01013 2.96072 D12 -0.61835 -0.00355 0.00000 0.01813 0.01810 -0.60026 D13 1.13626 -0.00079 0.00000 0.00658 0.00638 1.14264 D14 0.00039 0.00214 0.00000 0.03809 0.03809 0.03848 D15 2.71463 -0.00202 0.00000 0.04605 0.04606 2.76069 D16 -1.81394 0.00074 0.00000 0.03450 0.03434 -1.77960 D17 1.51556 -0.00251 0.00000 0.01670 0.01670 1.53227 D18 -2.76310 -0.00298 0.00000 0.01342 0.01346 -2.74964 D19 -0.58844 -0.00301 0.00000 0.01886 0.01878 -0.56966 D20 -1.21748 0.00147 0.00000 0.01189 0.01186 -1.20562 D21 0.78704 0.00100 0.00000 0.00862 0.00862 0.79565 D22 2.96170 0.00097 0.00000 0.01405 0.01393 2.97563 D23 -2.99034 0.00109 0.00000 0.01401 0.01389 -2.97645 D24 -0.98582 0.00062 0.00000 0.01073 0.01065 -0.97517 D25 1.18884 0.00059 0.00000 0.01617 0.01597 1.20481 D26 -2.95432 -0.00331 0.00000 -0.04670 -0.04665 -3.00097 D27 0.99933 -0.00063 0.00000 -0.00379 -0.00368 0.99565 D28 -1.00654 0.00050 0.00000 -0.00647 -0.00623 -1.01277 D29 -0.82471 -0.00347 0.00000 -0.05297 -0.05302 -0.87772 D30 3.12894 -0.00079 0.00000 -0.01006 -0.01005 3.11889 D31 1.12307 0.00034 0.00000 -0.01274 -0.01260 1.11047 D32 1.21275 -0.00406 0.00000 -0.05064 -0.05071 1.16204 D33 -1.11678 -0.00138 0.00000 -0.00773 -0.00774 -1.12453 D34 -3.12265 -0.00025 0.00000 -0.01041 -0.01029 -3.13294 D35 0.58840 0.00301 0.00000 -0.01885 -0.01877 0.56962 D36 2.76306 0.00298 0.00000 -0.01342 -0.01346 2.74961 D37 -1.51561 0.00251 0.00000 -0.01669 -0.01670 -1.53231 D38 -2.96167 -0.00097 0.00000 -0.01407 -0.01395 -2.97562 D39 -0.78701 -0.00100 0.00000 -0.00863 -0.00863 -0.79564 D40 1.21751 -0.00147 0.00000 -0.01191 -0.01188 1.20563 D41 -1.18886 -0.00059 0.00000 -0.01617 -0.01597 -1.20482 D42 0.98581 -0.00062 0.00000 -0.01073 -0.01065 0.97516 D43 2.99033 -0.00109 0.00000 -0.01401 -0.01389 2.97643 D44 -0.99934 0.00063 0.00000 0.00379 0.00368 -0.99566 D45 2.95431 0.00331 0.00000 0.04670 0.04665 3.00096 D46 1.00653 -0.00050 0.00000 0.00647 0.00623 1.01276 D47 -3.12895 0.00079 0.00000 0.01006 0.01005 -3.11890 D48 0.82470 0.00347 0.00000 0.05297 0.05302 0.87771 D49 -1.12308 -0.00034 0.00000 0.01274 0.01260 -1.11048 D50 1.11678 0.00138 0.00000 0.00773 0.00774 1.12452 D51 -1.21276 0.00406 0.00000 0.05064 0.05071 -1.16205 D52 3.12265 0.00025 0.00000 0.01041 0.01029 3.13294 D53 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D54 -2.18108 0.00176 0.00000 0.00412 0.00419 -2.17689 D55 2.08833 0.00132 0.00000 0.00156 0.00160 2.08993 D56 -2.08828 -0.00132 0.00000 -0.00157 -0.00161 -2.08989 D57 2.01380 0.00044 0.00000 0.00256 0.00259 2.01638 D58 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D59 2.18113 -0.00176 0.00000 -0.00413 -0.00420 2.17694 D60 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D61 -2.01374 -0.00044 0.00000 -0.00256 -0.00259 -2.01634 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 1.80762 0.00091 0.00000 -0.02774 -0.02741 1.78021 D64 -1.92000 -0.00473 0.00000 -0.01442 -0.01437 -1.93437 D65 -1.80767 -0.00091 0.00000 0.02776 0.02743 -1.78025 D66 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D67 2.55551 -0.00564 0.00000 0.01334 0.01306 2.56856 D68 1.92003 0.00473 0.00000 0.01442 0.01436 1.93439 D69 -2.55554 0.00564 0.00000 -0.01333 -0.01305 -2.56859 D70 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D71 1.89190 0.00059 0.00000 0.01091 0.01100 1.90289 D72 -2.77836 0.00602 0.00000 0.02788 0.02797 -2.75040 D73 -0.09652 -0.00019 0.00000 0.01347 0.01337 -0.08315 D74 -1.89189 -0.00059 0.00000 -0.01091 -0.01100 -1.90289 D75 0.09649 0.00019 0.00000 -0.01346 -0.01337 0.08313 D76 2.77840 -0.00602 0.00000 -0.02788 -0.02797 2.75042 D77 0.15266 0.00084 0.00000 -0.02008 -0.02008 0.13258 D78 2.17552 0.00393 0.00000 0.01703 0.01730 2.19282 D79 -1.88895 -0.00396 0.00000 -0.05223 -0.05245 -1.94140 D80 -0.15265 -0.00084 0.00000 0.02008 0.02008 -0.13257 D81 -2.17551 -0.00393 0.00000 -0.01703 -0.01730 -2.19281 D82 1.88897 0.00396 0.00000 0.05223 0.05245 1.94141 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190911 0.001800 NO RMS Displacement 0.039261 0.001200 NO Predicted change in Energy=-4.006068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048862 0.355372 0.033127 2 6 0 -2.048848 1.764648 0.033120 3 1 0 -2.525713 -0.188409 0.844639 4 1 0 -2.525689 2.308447 0.844627 5 6 0 -1.673339 -0.302060 -1.127666 6 1 0 -1.824988 -1.377000 -1.211672 7 6 0 -1.673304 2.422064 -1.127673 8 1 0 -1.824957 3.497001 -1.211705 9 6 0 -0.607106 0.283769 -2.027278 10 1 0 0.371269 -0.075521 -1.669204 11 1 0 -0.704302 -0.109514 -3.050298 12 6 0 -0.607097 1.836206 -2.027295 13 1 0 -0.704313 2.229468 -3.050321 14 1 0 0.371290 2.195491 -1.669252 15 6 0 -3.377989 0.366345 -2.416706 16 1 0 -3.025542 -0.320238 -3.169244 17 6 0 -3.377995 1.753649 -2.416721 18 1 0 -3.025531 2.440228 -3.169252 19 8 0 -4.494883 -0.090954 -1.716839 20 8 0 -4.494880 2.210959 -1.716854 21 6 0 -5.147304 1.060006 -1.173985 22 1 0 -6.199139 1.060006 -1.490330 23 1 0 -5.044205 1.060015 -0.082014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409276 0.000000 3 H 1.087031 2.168040 0.000000 4 H 2.168040 1.087032 2.496856 0.000000 5 C 1.385884 2.399940 2.151614 3.381004 0.000000 6 H 2.144938 3.386676 2.476324 4.278068 1.088830 7 C 2.399941 1.385882 3.381004 2.151612 2.724125 8 H 3.386676 2.144939 4.278067 2.476325 3.803015 9 C 2.515762 2.918367 3.485959 4.003514 1.513060 10 H 2.990089 3.484407 3.837272 4.516084 2.127206 11 H 3.395802 3.850682 4.300500 4.932994 2.161625 12 C 2.918371 2.515765 4.003518 3.485963 2.553113 13 H 3.850675 3.395798 4.932985 4.300496 3.323289 14 H 3.484432 2.990111 4.516111 3.837295 3.272856 15 C 2.787182 3.118255 3.416211 3.890304 2.239245 16 H 3.415485 3.944087 4.047032 4.824002 2.448842 17 C 3.118257 2.787199 3.890301 3.416229 2.965376 18 H 3.944076 3.415480 4.823989 4.047027 3.676498 19 O 3.040496 3.533937 3.232383 4.024421 2.890122 20 O 3.533928 3.040506 4.024405 3.232399 3.824069 21 C 3.399114 3.399126 3.536400 3.536420 3.731729 22 H 4.476855 4.476867 4.528209 4.528230 4.740212 23 H 3.079263 3.079274 2.959738 2.959758 3.783037 6 7 8 9 10 6 H 0.000000 7 C 3.803019 0.000000 8 H 4.874002 1.088829 0.000000 9 C 2.215086 2.553111 3.531740 0.000000 10 H 2.593594 3.272838 4.218486 1.102054 0.000000 11 H 2.498601 3.323303 4.200386 1.100313 1.750837 12 C 3.531740 1.513059 2.215087 1.552437 2.177183 13 H 4.200376 2.161623 2.498598 2.200412 2.894362 14 H 4.218497 2.127207 2.593603 2.177183 2.271012 15 C 2.627388 2.965390 3.696613 2.799333 3.848498 16 H 2.527877 3.676518 4.454737 2.741851 3.721335 17 C 3.696611 2.239284 2.627407 3.160702 4.238115 18 H 4.454733 2.448855 2.527872 3.435578 4.485240 19 O 3.006235 3.824093 4.500788 3.918112 4.866410 20 O 4.500776 2.890154 3.006256 4.350312 5.376771 21 C 4.120461 3.731758 4.120481 4.684448 5.655909 22 H 5.014962 4.740243 5.014983 5.671128 6.670208 23 H 4.192675 3.783061 4.192692 4.906573 5.756385 11 12 13 14 15 11 H 0.000000 12 C 2.200411 0.000000 13 H 2.338982 1.100313 0.000000 14 H 2.894346 1.102054 1.750836 0.000000 15 C 2.788634 3.160691 3.319826 4.238108 0.000000 16 H 2.333818 3.435574 3.450109 4.485236 1.077927 17 C 3.319853 2.799347 2.788625 3.848516 1.387304 18 H 3.450135 2.741847 2.333799 3.721328 2.234176 19 O 4.018328 4.350311 4.640147 5.376778 1.395131 20 O 4.640167 3.918121 4.018318 4.866428 2.267122 21 C 4.962720 4.684453 4.962706 5.655926 2.270682 22 H 5.830481 5.671132 5.830466 6.670223 3.049299 23 H 5.386396 4.906578 5.386384 5.756407 2.950973 16 17 18 19 20 16 H 0.000000 17 C 2.234171 0.000000 18 H 2.760465 1.077926 0.000000 19 O 2.078705 2.267120 3.267320 0.000000 20 O 3.267315 1.395127 2.078704 2.301914 0.000000 21 C 3.223042 2.270680 3.223046 1.430053 1.430055 22 H 3.846497 3.049294 3.846502 2.068937 2.068938 23 H 3.938411 2.950973 3.938410 2.073436 2.073435 21 22 23 21 C 0.000000 22 H 1.098377 0.000000 23 H 1.096828 1.821326 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 -0.700254 0.704630 1.465564 2 6 0 -0.700267 -0.704646 1.465559 3 1 0 -0.246915 1.248413 2.290440 4 1 0 -0.246938 -1.248443 2.290431 5 6 0 -1.042271 1.362060 0.294460 6 1 0 -0.888272 2.437000 0.214843 7 6 0 -1.042305 -1.362064 0.294456 8 1 0 -0.888300 -2.437001 0.214818 9 6 0 -2.082218 0.776229 -0.635414 10 1 0 -3.070476 1.135519 -0.305598 11 1 0 -1.955669 1.169510 -1.655220 12 6 0 -2.082225 -0.776207 -0.635428 13 1 0 -1.955657 -1.169472 -1.655239 14 1 0 -3.070495 -1.135493 -0.305642 15 6 0 0.698710 0.693654 -0.945071 16 1 0 0.368030 1.380235 -1.707426 17 6 0 0.698717 -0.693650 -0.945084 18 1 0 0.368019 -1.380230 -1.707429 19 8 0 1.795036 1.150955 -0.213405 20 8 0 1.795034 -1.150959 -0.213416 21 6 0 2.431591 -0.000004 0.347971 22 1 0 3.492080 -0.000004 0.061977 23 1 0 2.297161 -0.000011 1.436530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376444 1.0404485 0.9659760 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 653.9166023530 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000001 0.013854 0.000000 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) = -500.489121373 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.002930000 0.004705733 0.004933815 2 6 0.002929740 -0.004705856 0.004934051 3 1 -0.000908277 -0.000056763 -0.000293029 4 1 -0.000908312 0.000056748 -0.000293168 5 6 -0.004615812 0.000729761 -0.006804060 6 1 0.000904937 -0.000171732 0.001927246 7 6 -0.004617354 -0.000729605 -0.006805129 8 1 0.000905890 0.000172199 0.001927942 9 6 0.004723132 -0.002881083 0.000219062 10 1 -0.001479902 0.000607259 -0.001112268 11 1 -0.000432523 -0.000035844 0.001383601 12 6 0.004723332 0.002881045 0.000218829 13 1 -0.000432416 0.000035820 0.001383699 14 1 -0.001479920 -0.000607275 -0.001112246 15 6 -0.000437287 -0.006637497 0.006955381 16 1 -0.000160811 0.002436313 -0.004637265 17 6 -0.000436583 0.006636808 0.006956654 18 1 -0.000160929 -0.002435982 -0.004637938 19 8 -0.001789898 0.004431724 -0.000189345 20 8 -0.001789800 -0.004431702 -0.000189412 21 6 0.005964837 -0.000000083 -0.006586496 22 1 -0.000466849 0.000000017 0.002491213 23 1 -0.002965198 -0.000000006 -0.000671136 ------------------------------------------------------------------- Cartesian Forces: Max 0.006956654 RMS 0.003210246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003888849 RMS 0.001175046 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 --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25894 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35973 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41542 0.41744 0.43865 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D72 1 -0.55904 -0.55901 0.17959 -0.17959 0.14574 D76 R18 D6 D12 D9 1 -0.14574 0.12719 0.11962 -0.11962 0.11606 RFO step: Lambda0=5.910411243D-04 Lambda=-2.37027318D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505498 RMS(Int)= 0.00048806 Iteration 2 RMS(Cart)= 0.00053732 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66315 -0.00349 0.00000 0.00358 0.00348 2.66662 R2 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R3 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61439 R4 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R5 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61439 R6 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R7 2.85927 0.00122 0.00000 0.00297 0.00296 2.86223 R8 4.23156 0.00085 0.00000 0.11069 0.11072 4.34228 R9 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R10 2.85927 0.00122 0.00000 0.00297 0.00297 2.86223 R11 4.23163 0.00085 0.00000 0.11061 0.11064 4.34228 R12 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R13 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R14 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R15 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R16 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R17 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R18 2.62162 0.00190 0.00000 -0.00997 -0.00990 2.61172 R19 2.63641 -0.00146 0.00000 -0.01139 -0.01141 2.62501 R20 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R21 2.63641 -0.00146 0.00000 -0.01138 -0.01140 2.62501 R22 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69056 R23 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69056 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R25 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 A1 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09117 A2 2.06505 -0.00011 0.00000 0.00318 0.00312 2.06816 A3 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A4 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09117 A5 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A6 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A7 2.08887 -0.00032 0.00000 -0.00969 -0.00979 2.07908 A8 2.10049 -0.00011 0.00000 0.00311 0.00317 2.10366 A9 1.70549 0.00112 0.00000 0.00242 0.00244 1.70794 A10 2.02030 -0.00020 0.00000 0.00407 0.00411 2.02441 A11 1.71555 0.00007 0.00000 0.01322 0.01331 1.72886 A12 1.64949 0.00032 0.00000 -0.00912 -0.00920 1.64029 A13 2.08888 -0.00032 0.00000 -0.00970 -0.00980 2.07908 A14 2.10050 -0.00011 0.00000 0.00310 0.00316 2.10366 A15 1.70548 0.00112 0.00000 0.00243 0.00246 1.70794 A16 2.02030 -0.00020 0.00000 0.00407 0.00410 2.02440 A17 1.71553 0.00007 0.00000 0.01324 0.01333 1.72886 A18 1.64947 0.00032 0.00000 -0.00910 -0.00919 1.64029 A19 1.88199 0.00060 0.00000 0.00301 0.00303 1.88502 A20 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A21 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A22 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A23 1.90288 0.00005 0.00000 0.00062 0.00065 1.90354 A24 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A25 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A26 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A27 1.88199 0.00060 0.00000 0.00301 0.00303 1.88502 A28 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A29 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A30 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A31 1.53364 0.00095 0.00000 0.01026 0.00990 1.54354 A32 1.87392 -0.00034 0.00000 -0.00523 -0.00516 1.86877 A33 1.79550 0.00236 0.00000 0.01205 0.01204 1.80755 A34 2.26132 -0.00151 0.00000 -0.03790 -0.03787 2.22345 A35 1.98580 0.00117 0.00000 0.02802 0.02796 2.01376 A36 1.90475 -0.00104 0.00000 0.00228 0.00215 1.90691 A37 1.87390 -0.00034 0.00000 -0.00521 -0.00513 1.86877 A38 1.53362 0.00095 0.00000 0.01028 0.00992 1.54354 A39 1.79550 0.00236 0.00000 0.01205 0.01205 1.80755 A40 2.26133 -0.00151 0.00000 -0.03792 -0.03788 2.22345 A41 1.90476 -0.00104 0.00000 0.00228 0.00215 1.90690 A42 1.98581 0.00117 0.00000 0.02801 0.02795 2.01376 A43 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A44 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A45 1.87079 0.00096 0.00000 0.00814 0.00775 1.87855 A46 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A47 1.91245 0.00062 0.00000 0.00442 0.00446 1.91691 A48 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A49 1.91245 0.00062 0.00000 0.00443 0.00447 1.91691 A50 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.92323 0.00073 0.00000 0.03064 0.03069 -2.89253 D3 2.92322 -0.00073 0.00000 -0.03062 -0.03068 2.89254 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -2.96075 -0.00040 0.00000 -0.01787 -0.01780 -2.97855 D6 0.60028 0.00134 0.00000 -0.01199 -0.01198 0.58830 D7 -1.14264 0.00029 0.00000 -0.00343 -0.00335 -1.14599 D8 -0.03852 -0.00112 0.00000 -0.04831 -0.04826 -0.08678 D9 -2.76068 0.00062 0.00000 -0.04243 -0.04244 -2.80312 D10 1.77959 -0.00043 0.00000 -0.03388 -0.03382 1.74577 D11 2.96072 0.00040 0.00000 0.01790 0.01783 2.97855 D12 -0.60026 -0.00134 0.00000 0.01196 0.01195 -0.58830 D13 1.14264 -0.00029 0.00000 0.00344 0.00335 1.14599 D14 0.03848 0.00112 0.00000 0.04835 0.04830 0.08678 D15 2.76069 -0.00062 0.00000 0.04242 0.04243 2.80312 D16 -1.77960 0.00043 0.00000 0.03389 0.03383 -1.74577 D17 1.53227 -0.00098 0.00000 0.01521 0.01521 1.54747 D18 -2.74964 -0.00111 0.00000 0.01419 0.01419 -2.73545 D19 -0.56966 -0.00117 0.00000 0.01224 0.01222 -0.55744 D20 -1.20562 0.00072 0.00000 0.02404 0.02405 -1.18157 D21 0.79565 0.00059 0.00000 0.02303 0.02304 0.81869 D22 2.97563 0.00053 0.00000 0.02107 0.02107 2.99670 D23 -2.97645 0.00052 0.00000 0.01308 0.01304 -2.96340 D24 -0.97517 0.00039 0.00000 0.01206 0.01203 -0.96314 D25 1.20481 0.00033 0.00000 0.01011 0.01006 1.21486 D26 -3.00097 -0.00161 0.00000 -0.04058 -0.04058 -3.04154 D27 0.99565 -0.00027 0.00000 -0.00274 -0.00270 0.99295 D28 -1.01277 -0.00004 0.00000 -0.00866 -0.00849 -1.02125 D29 -0.87772 -0.00164 0.00000 -0.04676 -0.04677 -0.92449 D30 3.11889 -0.00031 0.00000 -0.00891 -0.00889 3.11000 D31 1.11047 -0.00007 0.00000 -0.01484 -0.01468 1.09580 D32 1.16204 -0.00176 0.00000 -0.04230 -0.04234 1.11970 D33 -1.12453 -0.00043 0.00000 -0.00445 -0.00447 -1.12899 D34 -3.13294 -0.00020 0.00000 -0.01038 -0.01025 3.13999 D35 0.56962 0.00117 0.00000 -0.01222 -0.01219 0.55743 D36 2.74961 0.00111 0.00000 -0.01417 -0.01417 2.73543 D37 -1.53231 0.00098 0.00000 -0.01519 -0.01518 -1.54749 D38 -2.97562 -0.00053 0.00000 -0.02110 -0.02109 -2.99671 D39 -0.79564 -0.00059 0.00000 -0.02305 -0.02307 -0.81871 D40 1.20563 -0.00072 0.00000 -0.02407 -0.02408 1.18155 D41 -1.20482 -0.00033 0.00000 -0.01011 -0.01006 -1.21488 D42 0.97516 -0.00039 0.00000 -0.01206 -0.01203 0.96313 D43 2.97643 -0.00052 0.00000 -0.01308 -0.01305 2.96339 D44 -0.99566 0.00027 0.00000 0.00274 0.00270 -0.99295 D45 3.00096 0.00161 0.00000 0.04059 0.04058 3.04154 D46 1.01276 0.00004 0.00000 0.00867 0.00849 1.02125 D47 -3.11890 0.00031 0.00000 0.00891 0.00889 -3.11001 D48 0.87771 0.00164 0.00000 0.04676 0.04677 0.92449 D49 -1.11048 0.00007 0.00000 0.01484 0.01468 -1.09580 D50 1.12452 0.00043 0.00000 0.00445 0.00447 1.12899 D51 -1.16205 0.00176 0.00000 0.04230 0.04234 -1.11971 D52 3.13294 0.00020 0.00000 0.01038 0.01025 -3.13999 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -2.17689 0.00067 0.00000 0.00608 0.00610 -2.17079 D55 2.08993 0.00050 0.00000 0.00436 0.00437 2.09430 D56 -2.08989 -0.00050 0.00000 -0.00439 -0.00439 -2.09428 D57 2.01638 0.00017 0.00000 0.00171 0.00172 2.01810 D58 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D59 2.17694 -0.00068 0.00000 -0.00610 -0.00613 2.17081 D60 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D61 -2.01634 -0.00017 0.00000 -0.00173 -0.00174 -2.01808 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 1.78021 0.00026 0.00000 -0.00925 -0.00920 1.77101 D64 -1.93437 -0.00208 0.00000 -0.01245 -0.01242 -1.94679 D65 -1.78025 -0.00026 0.00000 0.00929 0.00924 -1.77100 D66 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D67 2.56856 -0.00234 0.00000 -0.00316 -0.00317 2.56539 D68 1.93439 0.00208 0.00000 0.01244 0.01240 1.94679 D69 -2.56859 0.00234 0.00000 0.00319 0.00320 -2.56538 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D71 1.90289 0.00032 0.00000 0.03271 0.03268 1.93557 D72 -2.75040 0.00275 0.00000 0.05685 0.05711 -2.69329 D73 -0.08315 -0.00001 0.00000 0.03193 0.03182 -0.05133 D74 -1.90289 -0.00032 0.00000 -0.03271 -0.03268 -1.93557 D75 0.08313 0.00001 0.00000 -0.03190 -0.03180 0.05133 D76 2.75042 -0.00275 0.00000 -0.05688 -0.05714 2.69328 D77 0.13258 0.00015 0.00000 -0.05045 -0.05045 0.08213 D78 2.19282 0.00124 0.00000 -0.02875 -0.02872 2.16410 D79 -1.94140 -0.00147 0.00000 -0.06286 -0.06285 -2.00425 D80 -0.13257 -0.00015 0.00000 0.05044 0.05044 -0.08213 D81 -2.19281 -0.00124 0.00000 0.02875 0.02871 -2.16410 D82 1.94141 0.00147 0.00000 0.06285 0.06283 2.00425 Item Value Threshold Converged? Maximum Force 0.003889 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217501 0.001800 NO RMS Displacement 0.035030 0.001200 NO Predicted change in Energy=-9.746639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.999613 0.354450 0.057132 2 6 0 -1.999604 1.765565 0.057123 3 1 0 -2.492255 -0.186233 0.861824 4 1 0 -2.492238 2.306266 0.861808 5 6 0 -1.639965 -0.305633 -1.104311 6 1 0 -1.782162 -1.383288 -1.167078 7 6 0 -1.639952 2.425628 -1.104331 8 1 0 -1.782136 3.503285 -1.167111 9 6 0 -0.595162 0.281063 -2.030744 10 1 0 0.389966 -0.077819 -1.702218 11 1 0 -0.723381 -0.113316 -3.047728 12 6 0 -0.595159 1.838910 -2.030760 13 1 0 -0.723388 2.233266 -3.047752 14 1 0 0.389974 2.197795 -1.702254 15 6 0 -3.407036 0.368968 -2.409083 16 1 0 -3.044704 -0.287138 -3.187167 17 6 0 -3.407030 1.751031 -2.409089 18 1 0 -3.044698 2.407125 -3.187184 19 8 0 -4.518946 -0.089172 -1.713851 20 8 0 -4.518940 2.209184 -1.713863 21 6 0 -5.192118 1.060011 -1.210481 22 1 0 -6.235579 1.060012 -1.557909 23 1 0 -5.159301 1.060016 -0.113763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411115 0.000000 3 H 1.087457 2.167894 0.000000 4 H 2.167894 1.087457 2.492499 0.000000 5 C 1.383476 2.401693 2.146238 3.378462 0.000000 6 H 2.136752 3.385443 2.460409 4.270058 1.088807 7 C 2.401693 1.383477 3.378462 2.146238 2.731261 8 H 3.385444 2.136752 4.270057 2.460409 3.812087 9 C 2.517358 2.921539 3.490597 4.008391 1.514629 10 H 2.998709 3.493336 3.859178 4.534886 2.128382 11 H 3.389356 3.846952 4.291716 4.926226 2.157310 12 C 2.921542 2.517360 4.008393 3.490599 2.559099 13 H 3.846948 3.389354 4.926221 4.291715 3.326122 14 H 3.493349 2.998719 4.534901 3.859187 3.278008 15 C 2.839589 3.164414 3.441497 3.910077 2.297837 16 H 3.468332 3.978849 4.087751 4.839955 2.512354 17 C 3.164412 2.839587 3.910073 3.441496 3.009124 18 H 3.978851 3.468334 4.839954 4.087752 3.697389 19 O 3.111306 3.594925 3.278872 4.059518 2.950750 20 O 3.594923 3.111308 4.059512 3.278876 3.870963 21 C 3.506671 3.506675 3.624477 3.624484 3.807104 22 H 4.587982 4.587986 4.628251 4.628259 4.815641 23 H 3.242015 3.242019 3.101297 3.101307 3.902808 6 7 8 9 10 6 H 0.000000 7 C 3.812087 0.000000 8 H 4.886573 1.088807 0.000000 9 C 2.219223 2.559099 3.540831 0.000000 10 H 2.590128 3.278000 4.222401 1.098728 0.000000 11 H 2.504135 3.326129 4.211589 1.098286 1.746768 12 C 3.540831 1.514630 2.219222 1.557847 2.179968 13 H 4.211580 2.157309 2.504138 2.204960 2.896746 14 H 4.222410 2.128384 2.590124 2.179969 2.275615 15 C 2.693176 3.009122 3.742557 2.838573 3.887994 16 H 2.622274 3.697382 4.476830 2.767746 3.747778 17 C 3.742558 2.297833 2.693173 3.195395 4.273351 18 H 4.476836 2.512355 2.622274 3.443504 4.491880 19 O 3.076311 3.870961 4.549154 3.953931 4.908939 20 O 4.549152 2.950754 3.076317 4.383388 5.415521 21 C 4.195163 3.807106 4.195169 4.734088 5.718052 22 H 5.094644 4.815644 5.094650 5.713548 6.724085 23 H 4.299335 3.902812 4.299343 5.011282 5.883215 11 12 13 14 15 11 H 0.000000 12 C 2.204960 0.000000 13 H 2.346582 1.098286 0.000000 14 H 2.896738 1.098728 1.746767 0.000000 15 C 2.800441 3.195388 3.329486 4.273347 0.000000 16 H 2.331994 3.443490 3.429342 4.491867 1.080359 17 C 3.329508 2.838568 2.800425 3.887988 1.382063 18 H 3.429370 2.767746 2.331984 3.747773 2.211518 19 O 4.023199 4.383381 4.645350 5.415519 1.389095 20 O 4.645371 3.953932 4.023190 4.908940 2.259658 21 C 4.972100 4.734086 4.972086 5.718053 2.258474 22 H 5.829287 5.713545 5.829272 6.724086 3.033594 23 H 5.446306 5.011282 5.446296 5.883222 2.969255 16 17 18 19 20 16 H 0.000000 17 C 2.211520 0.000000 18 H 2.694263 1.080359 0.000000 19 O 2.093619 2.259659 3.252017 0.000000 20 O 3.252018 1.389096 2.093620 2.298356 0.000000 21 C 3.214574 2.258474 3.214573 1.423784 1.423784 22 H 3.827660 3.033596 3.827659 2.071658 2.071658 23 H 3.966379 2.969255 3.966379 2.071465 2.071466 21 22 23 21 C 0.000000 22 H 1.099781 0.000000 23 H 1.097209 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 -0.771876 0.705560 1.471781 2 6 0 -0.771878 -0.705555 1.471784 3 1 0 -0.315345 1.246252 2.297489 4 1 0 -0.315350 -1.246246 2.297495 5 6 0 -1.079755 1.365631 0.295549 6 1 0 -0.934925 2.443287 0.239130 7 6 0 -1.079756 -1.365630 0.295553 8 1 0 -0.934927 -2.443286 0.239138 9 6 0 -2.082517 0.778923 -0.676225 10 1 0 -3.081225 1.137803 -0.391638 11 1 0 -1.909403 1.173293 -1.686540 12 6 0 -2.082512 -0.778924 -0.676228 13 1 0 -1.909384 -1.173289 -1.686542 14 1 0 -3.081221 -1.137812 -0.391654 15 6 0 0.743350 0.691027 -0.929707 16 1 0 0.415817 1.347125 -1.723075 17 6 0 0.743350 -0.691035 -0.929701 18 1 0 0.415823 -1.347138 -1.723068 19 8 0 1.823389 1.149178 -0.185935 20 8 0 1.823393 -1.149177 -0.185927 21 6 0 2.473621 0.000003 0.346754 22 1 0 3.531440 0.000004 0.045862 23 1 0 2.392283 0.000007 1.440943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282055 1.0116624 0.9431982 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 650.1573725883 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000004 0.008543 -0.000002 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) = -500.490149228 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 0.000393559 0.000459119 0.000594501 2 6 0.000393690 -0.000458874 0.000593989 3 1 0.000031283 0.000000572 0.000052834 4 1 0.000031244 -0.000000570 0.000052844 5 6 -0.000536109 0.000003301 -0.000934451 6 1 0.000220210 -0.000046338 0.000260995 7 6 -0.000536153 -0.000003492 -0.000934102 8 1 0.000220200 0.000046307 0.000261001 9 6 0.000501743 -0.000109453 0.000202524 10 1 0.000050071 -0.000021837 -0.000075118 11 1 -0.000090645 0.000019459 0.000022714 12 6 0.000501422 0.000109510 0.000202502 13 1 -0.000090558 -0.000019486 0.000022701 14 1 0.000050082 0.000021836 -0.000075012 15 6 0.000667275 -0.001225493 0.000489373 16 1 -0.000239790 0.000254999 -0.000524354 17 6 0.000666664 0.001225410 0.000489061 18 1 -0.000239679 -0.000254952 -0.000524161 19 8 -0.000623896 0.000157315 0.000094520 20 8 -0.000623330 -0.000157228 0.000094503 21 6 -0.000492270 -0.000000088 0.000082341 22 1 -0.000063393 -0.000000019 -0.000240760 23 1 -0.000191617 0.000000000 -0.000208447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225493 RMS 0.000400193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850868 RMS 0.000235581 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 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05463 0.07200 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41537 0.41739 0.43849 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D76 1 -0.56208 -0.56208 0.17461 -0.17461 -0.15434 D72 R18 D12 D6 D35 1 0.15433 0.12449 -0.11764 0.11763 0.11194 RFO step: Lambda0=7.324004248D-06 Lambda=-1.89329535D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395837 RMS(Int)= 0.00047477 Iteration 2 RMS(Cart)= 0.00056908 RMS(Int)= 0.00011880 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R2 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R3 2.61439 0.00051 0.00000 -0.00036 -0.00038 2.61401 R4 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R5 2.61439 0.00051 0.00000 -0.00037 -0.00039 2.61400 R6 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R7 2.86223 0.00019 0.00000 0.00064 0.00067 2.86290 R8 4.34228 0.00051 0.00000 0.02128 0.02127 4.36355 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86223 0.00019 0.00000 0.00063 0.00066 2.86290 R11 4.34228 0.00051 0.00000 0.02138 0.02137 4.36365 R12 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R13 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R14 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R15 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R16 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R17 2.04158 0.00014 0.00000 0.00088 0.00088 2.04247 R18 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R19 2.62501 0.00072 0.00000 0.00075 0.00076 2.62577 R20 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R21 2.62501 0.00072 0.00000 0.00074 0.00075 2.62576 R22 2.69056 0.00007 0.00000 -0.00002 -0.00004 2.69052 R23 2.69056 0.00007 0.00000 -0.00002 -0.00003 2.69053 R24 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 A1 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A2 2.06816 0.00000 0.00000 0.00065 0.00067 2.06883 A3 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A4 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A5 2.06816 0.00000 0.00000 0.00066 0.00067 2.06884 A6 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A7 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A8 2.10366 -0.00013 0.00000 0.00022 0.00022 2.10388 A9 1.70794 0.00034 0.00000 -0.00024 -0.00021 1.70773 A10 2.02441 0.00000 0.00000 -0.00024 -0.00021 2.02420 A11 1.72886 -0.00001 0.00000 0.00568 0.00569 1.73456 A12 1.64029 -0.00002 0.00000 -0.00100 -0.00104 1.63925 A13 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A14 2.10366 -0.00013 0.00000 0.00023 0.00023 2.10389 A15 1.70794 0.00034 0.00000 -0.00026 -0.00023 1.70771 A16 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02420 A17 1.72886 -0.00001 0.00000 0.00569 0.00570 1.73456 A18 1.64029 -0.00002 0.00000 -0.00102 -0.00106 1.63923 A19 1.88502 0.00007 0.00000 0.00082 0.00082 1.88584 A20 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A21 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A22 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83820 A23 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A24 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A25 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A26 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A27 1.88502 0.00007 0.00000 0.00082 0.00082 1.88584 A28 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93703 A29 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90480 A30 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83819 A31 1.54354 -0.00001 0.00000 0.00365 0.00361 1.54715 A32 1.86877 -0.00012 0.00000 -0.00114 -0.00113 1.86763 A33 1.80755 0.00078 0.00000 0.00153 0.00165 1.80920 A34 2.22345 -0.00006 0.00000 -0.00601 -0.00595 2.21750 A35 2.01376 0.00004 0.00000 0.00358 0.00368 2.01744 A36 1.90691 -0.00029 0.00000 0.00029 0.00008 1.90698 A37 1.86877 -0.00012 0.00000 -0.00117 -0.00116 1.86761 A38 1.54354 -0.00001 0.00000 0.00361 0.00358 1.54712 A39 1.80755 0.00078 0.00000 0.00153 0.00165 1.80920 A40 2.22345 -0.00006 0.00000 -0.00599 -0.00593 2.21752 A41 1.90690 -0.00029 0.00000 0.00030 0.00009 1.90699 A42 2.01376 0.00004 0.00000 0.00359 0.00369 2.01745 A43 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A44 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A47 1.91691 0.00009 0.00000 -0.00180 -0.00163 1.91528 A48 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A49 1.91691 0.00009 0.00000 -0.00180 -0.00164 1.91528 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.89253 0.00002 0.00000 -0.00246 -0.00245 -2.89498 D3 2.89254 -0.00002 0.00000 0.00245 0.00244 2.89498 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 -2.97855 -0.00011 0.00000 -0.00735 -0.00733 -2.98588 D6 0.58830 0.00023 0.00000 -0.00258 -0.00257 0.58573 D7 -1.14599 0.00008 0.00000 -0.00130 -0.00126 -1.14726 D8 -0.08678 -0.00014 0.00000 -0.00501 -0.00501 -0.09179 D9 -2.80312 0.00020 0.00000 -0.00024 -0.00025 -2.80337 D10 1.74577 0.00005 0.00000 0.00104 0.00106 1.74684 D11 2.97855 0.00011 0.00000 0.00734 0.00732 2.98587 D12 -0.58830 -0.00023 0.00000 0.00261 0.00260 -0.58570 D13 1.14599 -0.00008 0.00000 0.00130 0.00126 1.14725 D14 0.08678 0.00014 0.00000 0.00499 0.00498 0.09177 D15 2.80312 -0.00020 0.00000 0.00026 0.00027 2.80339 D16 -1.74577 -0.00005 0.00000 -0.00106 -0.00108 -1.74685 D17 1.54747 -0.00020 0.00000 0.00493 0.00492 1.55240 D18 -2.73545 -0.00020 0.00000 0.00463 0.00463 -2.73082 D19 -0.55744 -0.00022 0.00000 0.00251 0.00251 -0.55493 D20 -1.18157 0.00013 0.00000 0.00992 0.00992 -1.17165 D21 0.81869 0.00014 0.00000 0.00962 0.00963 0.82832 D22 2.99670 0.00011 0.00000 0.00750 0.00751 3.00421 D23 -2.96340 0.00016 0.00000 0.00407 0.00408 -2.95932 D24 -0.96314 0.00016 0.00000 0.00378 0.00378 -0.95936 D25 1.21486 0.00014 0.00000 0.00166 0.00167 1.21653 D26 -3.04154 -0.00020 0.00000 -0.00550 -0.00548 -3.04702 D27 0.99295 -0.00011 0.00000 -0.00020 -0.00023 0.99272 D28 -1.02125 -0.00009 0.00000 -0.00075 -0.00060 -1.02186 D29 -0.92449 -0.00012 0.00000 -0.00593 -0.00593 -0.93042 D30 3.11000 -0.00003 0.00000 -0.00063 -0.00069 3.10931 D31 1.09580 -0.00001 0.00000 -0.00118 -0.00105 1.09474 D32 1.11970 -0.00012 0.00000 -0.00548 -0.00545 1.11425 D33 -1.12899 -0.00003 0.00000 -0.00018 -0.00021 -1.12920 D34 3.13999 -0.00001 0.00000 -0.00073 -0.00058 3.13941 D35 0.55743 0.00022 0.00000 -0.00255 -0.00256 0.55487 D36 2.73543 0.00020 0.00000 -0.00467 -0.00467 2.73077 D37 -1.54749 0.00020 0.00000 -0.00497 -0.00497 -1.55246 D38 -2.99671 -0.00011 0.00000 -0.00750 -0.00751 -3.00423 D39 -0.81871 -0.00014 0.00000 -0.00962 -0.00962 -0.82833 D40 1.18155 -0.00013 0.00000 -0.00992 -0.00992 1.17163 D41 -1.21488 -0.00014 0.00000 -0.00166 -0.00168 -1.21656 D42 0.96313 -0.00016 0.00000 -0.00378 -0.00379 0.95934 D43 2.96339 -0.00016 0.00000 -0.00408 -0.00409 2.95930 D44 -0.99295 0.00011 0.00000 0.00018 0.00022 -0.99274 D45 3.04154 0.00020 0.00000 0.00548 0.00546 3.04700 D46 1.02125 0.00009 0.00000 0.00072 0.00058 1.02183 D47 -3.11001 0.00003 0.00000 0.00062 0.00067 -3.10934 D48 0.92449 0.00012 0.00000 0.00591 0.00591 0.93040 D49 -1.09580 0.00001 0.00000 0.00116 0.00103 -1.09477 D50 1.12899 0.00003 0.00000 0.00017 0.00019 1.12918 D51 -1.11971 0.00012 0.00000 0.00546 0.00544 -1.11427 D52 -3.13999 0.00001 0.00000 0.00071 0.00056 -3.13944 D53 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D54 -2.17079 0.00007 0.00000 0.00231 0.00231 -2.16848 D55 2.09430 0.00007 0.00000 0.00220 0.00220 2.09650 D56 -2.09428 -0.00007 0.00000 -0.00215 -0.00215 -2.09643 D57 2.01810 0.00000 0.00000 0.00014 0.00014 2.01824 D58 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D59 2.17081 -0.00007 0.00000 -0.00227 -0.00226 2.16855 D60 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D61 -2.01808 0.00000 0.00000 -0.00009 -0.00009 -2.01817 D62 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D63 1.77101 -0.00014 0.00000 0.00107 0.00106 1.77208 D64 -1.94679 -0.00071 0.00000 -0.00132 -0.00136 -1.94815 D65 -1.77100 0.00014 0.00000 -0.00111 -0.00110 -1.77210 D66 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D67 2.56539 -0.00058 0.00000 -0.00244 -0.00247 2.56292 D68 1.94679 0.00071 0.00000 0.00135 0.00140 1.94819 D69 -2.56538 0.00058 0.00000 0.00241 0.00245 -2.56294 D70 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 D71 1.93557 0.00018 0.00000 0.04149 0.04147 1.97705 D72 -2.69329 0.00058 0.00000 0.04743 0.04748 -2.64581 D73 -0.05133 0.00006 0.00000 0.04192 0.04193 -0.00940 D74 -1.93557 -0.00018 0.00000 -0.04150 -0.04149 -1.97706 D75 0.05133 -0.00006 0.00000 -0.04196 -0.04197 0.00936 D76 2.69328 -0.00058 0.00000 -0.04740 -0.04745 2.64583 D77 0.08213 -0.00009 0.00000 -0.06712 -0.06711 0.01502 D78 2.16410 -0.00022 0.00000 -0.06457 -0.06466 2.09944 D79 -2.00425 -0.00016 0.00000 -0.06484 -0.06474 -2.06899 D80 -0.08213 0.00009 0.00000 0.06714 0.06713 -0.01500 D81 -2.16410 0.00022 0.00000 0.06458 0.06467 -2.09943 D82 2.00425 0.00016 0.00000 0.06486 0.06476 2.06901 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178910 0.001800 NO RMS Displacement 0.023916 0.001200 NO Predicted change in Energy=-9.475398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.976518 0.354269 0.065359 2 6 0 -1.976497 1.765759 0.065350 3 1 0 -2.460886 -0.185964 0.875365 4 1 0 -2.460849 2.306016 0.875351 5 6 0 -1.626338 -0.306531 -1.098326 6 1 0 -1.763515 -1.385250 -1.154958 7 6 0 -1.626291 2.426541 -1.098334 8 1 0 -1.763451 3.505262 -1.154982 9 6 0 -0.591063 0.280873 -2.035520 10 1 0 0.397708 -0.079350 -1.719417 11 1 0 -0.732128 -0.112444 -3.051246 12 6 0 -0.591055 1.839099 -2.035543 13 1 0 -0.732149 2.232388 -3.051276 14 1 0 0.397733 2.199318 -1.719488 15 6 0 -3.414013 0.368843 -2.394473 16 1 0 -3.057551 -0.282426 -3.179946 17 6 0 -3.414025 1.751155 -2.394483 18 1 0 -3.057547 2.402432 -3.179941 19 8 0 -4.521106 -0.089543 -1.690960 20 8 0 -4.521102 2.209539 -1.690956 21 6 0 -5.223160 1.059996 -1.229678 22 1 0 -6.245647 1.059998 -1.637635 23 1 0 -5.253977 1.059998 -0.133055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 H 1.087462 2.167944 0.000000 4 H 2.167943 1.087462 2.491980 0.000000 5 C 1.383273 2.402320 2.146267 3.378936 0.000000 6 H 2.135526 3.385761 2.459029 4.270114 1.088881 7 C 2.402321 1.383270 3.378937 2.146263 2.733071 8 H 3.385762 2.135525 4.270114 2.459026 3.814678 9 C 2.517650 2.921981 3.491049 4.008799 1.514981 10 H 3.001733 3.496666 3.862101 4.538077 2.129349 11 H 3.388149 3.845683 4.290953 4.924996 2.156659 12 C 2.921988 2.517654 4.008807 3.491052 2.560061 13 H 3.845673 3.388142 4.924984 4.290947 3.325612 14 H 3.496706 3.001764 4.538120 3.862132 3.280546 15 C 2.849101 3.173099 3.450811 3.918278 2.309092 16 H 3.479370 3.986940 4.100105 4.847836 2.526281 17 C 3.173096 2.849119 3.918266 3.450830 3.018264 18 H 3.986924 3.479359 4.847814 4.100089 3.704046 19 O 3.123548 3.605801 3.292389 4.070541 2.962766 20 O 3.605769 3.123550 4.070494 3.292397 3.880912 21 C 3.565930 3.565953 3.689685 3.689725 3.849906 22 H 4.650130 4.650151 4.710839 4.710876 4.847296 23 H 3.358446 3.358472 3.220355 3.220404 3.994861 6 7 8 9 10 6 H 0.000000 7 C 3.814681 0.000000 8 H 4.890512 1.088881 0.000000 9 C 2.219459 2.560060 3.542107 0.000000 10 H 2.587446 3.280519 4.223580 1.098794 0.000000 11 H 2.505933 3.325634 4.212747 1.098316 1.746824 12 C 3.542107 1.514979 2.219459 1.558226 2.181291 13 H 4.212724 2.156657 2.505937 2.204559 2.897336 14 H 4.223603 2.129350 2.587444 2.181290 2.278668 15 C 2.708760 3.018286 3.754706 2.847039 3.896895 16 H 2.644112 3.704067 4.485727 2.776793 3.756754 17 C 3.754683 2.309144 2.708810 3.203077 4.282029 18 H 4.485712 2.526295 2.644121 3.448805 4.497906 19 O 3.093617 3.880958 4.562297 3.962470 4.918907 20 O 4.562246 2.962807 3.093672 4.391319 5.425358 21 C 4.237211 3.849956 4.237274 4.765788 5.756050 22 H 5.128521 4.847344 5.128582 5.721859 6.740844 23 H 4.382562 3.994910 4.382627 5.095996 5.979649 11 12 13 14 15 11 H 0.000000 12 C 2.204558 0.000000 13 H 2.344832 1.098316 0.000000 14 H 2.897311 1.098795 1.746822 0.000000 15 C 2.802766 3.203057 3.331154 4.282015 0.000000 16 H 2.335176 3.448786 3.427584 4.497886 1.080826 17 C 3.331203 2.847057 2.802753 3.896918 1.382312 18 H 3.427643 2.776792 2.335154 3.756745 2.208962 19 O 4.025824 4.391320 4.647366 5.425373 1.389497 20 O 4.647399 3.962479 4.025811 4.918928 2.260253 21 C 4.986190 4.765796 4.986171 5.756075 2.259967 22 H 5.811352 5.721865 5.811328 6.740864 3.011420 23 H 5.507955 5.096008 5.507943 5.979685 2.996193 16 17 18 19 20 16 H 0.000000 17 C 2.208953 0.000000 18 H 2.684857 1.080825 0.000000 19 O 2.096731 2.260252 3.251001 0.000000 20 O 3.250994 1.389491 2.096730 2.299081 0.000000 21 C 3.208661 2.259964 3.208666 1.423763 1.423766 22 H 3.787451 3.011411 3.787455 2.073242 2.073244 23 H 3.988726 2.996193 3.988727 2.070171 2.070170 21 22 23 21 C 0.000000 22 H 1.100868 0.000000 23 H 1.097056 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 -0.795377 0.705718 1.472228 2 6 0 -0.795403 -0.705772 1.472204 3 1 0 -0.348576 1.245941 2.303554 4 1 0 -0.348621 -1.246039 2.303512 5 6 0 -1.091944 1.366531 0.293747 6 1 0 -0.952315 2.445251 0.243462 7 6 0 -1.092001 -1.366540 0.293708 8 1 0 -0.952396 -2.445261 0.243383 9 6 0 -2.083255 0.779142 -0.689840 10 1 0 -3.085453 1.139365 -0.419307 11 1 0 -1.895862 1.172469 -1.698045 12 6 0 -2.083268 -0.779084 -0.689881 13 1 0 -1.895848 -1.172363 -1.698099 14 1 0 -3.085482 -1.139303 -0.419402 15 6 0 0.753162 0.691164 -0.919255 16 1 0 0.433014 1.342442 -1.720209 17 6 0 0.753169 -0.691148 -0.919279 18 1 0 0.433001 -1.342416 -1.720232 19 8 0 1.826908 1.149537 -0.165819 20 8 0 1.826895 -1.149544 -0.165839 21 6 0 2.507116 -0.000009 0.327090 22 1 0 3.547199 -0.000012 -0.033656 23 1 0 2.487725 -0.000022 1.423974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294141 1.0021303 0.9342811 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 648.8478908720 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000010 0.002196 0.000004 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) = -500.490276878 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 0.000114130 -0.000066811 -0.000099289 2 6 0.000114098 0.000066445 -0.000098291 3 1 -0.000005606 -0.000015968 -0.000026702 4 1 -0.000005510 0.000015974 -0.000026687 5 6 0.000053811 -0.000023074 0.000090991 6 1 -0.000002725 0.000012797 -0.000034653 7 6 0.000053010 0.000023415 0.000089824 8 1 -0.000002401 -0.000012697 -0.000034433 9 6 -0.000069595 0.000079820 -0.000036080 10 1 -0.000041862 0.000015333 0.000016480 11 1 0.000024777 0.000015262 0.000009678 12 6 -0.000068856 -0.000079887 -0.000036013 13 1 0.000024741 -0.000015246 0.000009692 14 1 -0.000041942 -0.000015335 0.000016420 15 6 -0.000093480 0.000198176 -0.000088467 16 1 0.000048569 -0.000072461 0.000105020 17 6 -0.000091293 -0.000198233 -0.000087175 18 1 0.000048171 0.000072364 0.000104596 19 8 0.000055606 0.000158532 0.000188283 20 8 0.000054275 -0.000158729 0.000188248 21 6 -0.000012767 0.000000294 0.000305899 22 1 0.000007671 0.000000036 -0.000180856 23 1 -0.000162822 -0.000000008 -0.000376484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376484 RMS 0.000099553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371363 RMS 0.000069759 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 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32074 0.32721 0.33950 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39111 Eigenvalues --- 0.41535 0.41724 0.43840 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D76 1 0.56184 0.56183 -0.17439 0.17438 0.15274 D72 R18 D12 D6 D35 1 -0.15274 -0.12459 0.11761 -0.11761 -0.11189 RFO step: Lambda0=2.233947257D-07 Lambda=-1.56483094D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03942672 RMS(Int)= 0.00175996 Iteration 2 RMS(Cart)= 0.00212221 RMS(Int)= 0.00049881 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R2 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R3 2.61401 -0.00015 0.00000 -0.00003 -0.00011 2.61390 R4 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R5 2.61400 -0.00015 0.00000 0.00002 -0.00006 2.61394 R6 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R7 2.86290 -0.00005 0.00000 -0.00015 -0.00004 2.86286 R8 4.36355 0.00002 0.00000 -0.00262 -0.00266 4.36089 R9 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R10 2.86290 -0.00005 0.00000 -0.00012 -0.00001 2.86289 R11 4.36365 0.00002 0.00000 -0.00343 -0.00347 4.36018 R12 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R13 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R14 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R15 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R16 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07624 R17 2.04247 -0.00002 0.00000 0.00054 0.00054 2.04301 R18 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R19 2.62577 0.00005 0.00000 -0.00002 0.00001 2.62578 R20 2.04246 -0.00002 0.00000 0.00056 0.00056 2.04302 R21 2.62576 0.00005 0.00000 0.00008 0.00012 2.62587 R22 2.69052 -0.00011 0.00000 -0.00269 -0.00277 2.68775 R23 2.69053 -0.00011 0.00000 -0.00274 -0.00283 2.68770 R24 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R25 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07061 A1 2.09070 0.00002 0.00000 0.00047 0.00041 2.09111 A2 2.06883 0.00000 0.00000 -0.00014 -0.00005 2.06878 A3 2.09677 -0.00003 0.00000 0.00038 0.00034 2.09711 A4 2.09070 0.00002 0.00000 0.00048 0.00042 2.09112 A5 2.06884 0.00000 0.00000 -0.00019 -0.00011 2.06873 A6 2.09677 -0.00003 0.00000 0.00040 0.00036 2.09713 A7 2.07729 0.00002 0.00000 -0.00007 -0.00018 2.07711 A8 2.10388 -0.00002 0.00000 0.00074 0.00070 2.10458 A9 1.70773 0.00006 0.00000 -0.00306 -0.00294 1.70479 A10 2.02420 0.00000 0.00000 -0.00090 -0.00076 2.02344 A11 1.73456 0.00000 0.00000 0.00169 0.00172 1.73628 A12 1.63925 -0.00007 0.00000 0.00209 0.00192 1.64117 A13 2.07729 0.00002 0.00000 -0.00010 -0.00020 2.07708 A14 2.10389 -0.00002 0.00000 0.00064 0.00060 2.10449 A15 1.70771 0.00006 0.00000 -0.00287 -0.00275 1.70496 A16 2.02420 0.00000 0.00000 -0.00093 -0.00078 2.02342 A17 1.73456 0.00000 0.00000 0.00168 0.00171 1.73627 A18 1.63923 -0.00007 0.00000 0.00226 0.00209 1.64132 A19 1.88584 -0.00003 0.00000 0.00005 0.00006 1.88590 A20 1.92355 0.00002 0.00000 -0.00021 -0.00020 1.92335 A21 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A22 1.83820 0.00001 0.00000 -0.00010 -0.00011 1.83809 A23 1.90481 0.00000 0.00000 0.00030 0.00029 1.90509 A24 1.93702 -0.00001 0.00000 -0.00005 -0.00001 1.93701 A25 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A26 1.92355 0.00002 0.00000 -0.00020 -0.00019 1.92336 A27 1.88584 -0.00003 0.00000 0.00002 0.00003 1.88588 A28 1.93703 -0.00001 0.00000 -0.00006 -0.00002 1.93700 A29 1.90480 0.00000 0.00000 0.00032 0.00030 1.90511 A30 1.83819 0.00001 0.00000 -0.00007 -0.00008 1.83811 A31 1.54715 -0.00014 0.00000 -0.00114 -0.00125 1.54590 A32 1.86763 0.00000 0.00000 -0.00001 0.00002 1.86765 A33 1.80920 0.00017 0.00000 -0.00682 -0.00629 1.80291 A34 2.21750 0.00009 0.00000 0.00093 0.00117 2.21867 A35 2.01744 -0.00004 0.00000 0.00410 0.00456 2.02201 A36 1.90698 -0.00006 0.00000 -0.00069 -0.00158 1.90540 A37 1.86761 0.00000 0.00000 0.00020 0.00022 1.86783 A38 1.54712 -0.00014 0.00000 -0.00086 -0.00097 1.54615 A39 1.80920 0.00017 0.00000 -0.00680 -0.00627 1.80293 A40 2.21752 0.00009 0.00000 0.00078 0.00102 2.21854 A41 1.90699 -0.00006 0.00000 -0.00076 -0.00165 1.90534 A42 2.01745 -0.00004 0.00000 0.00402 0.00448 2.02194 A43 1.86561 0.00011 0.00000 0.00169 -0.00175 1.86386 A44 1.86561 0.00011 0.00000 0.00170 -0.00174 1.86388 A45 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87727 A46 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A47 1.91528 0.00006 0.00000 -0.00202 -0.00131 1.91397 A48 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A49 1.91528 0.00006 0.00000 -0.00196 -0.00125 1.91402 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.89498 0.00002 0.00000 -0.00319 -0.00314 -2.89813 D3 2.89498 -0.00002 0.00000 0.00326 0.00321 2.89819 D4 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00006 D5 -2.98588 0.00000 0.00000 -0.00198 -0.00191 -2.98780 D6 0.58573 0.00000 0.00000 -0.00113 -0.00112 0.58461 D7 -1.14726 0.00004 0.00000 -0.00188 -0.00173 -1.14899 D8 -0.09179 -0.00001 0.00000 0.00131 0.00132 -0.09047 D9 -2.80337 -0.00002 0.00000 0.00216 0.00212 -2.80125 D10 1.74684 0.00003 0.00000 0.00141 0.00150 1.74834 D11 2.98587 0.00000 0.00000 0.00212 0.00206 2.98793 D12 -0.58570 0.00000 0.00000 0.00087 0.00086 -0.58484 D13 1.14725 -0.00004 0.00000 0.00192 0.00178 1.14903 D14 0.09177 0.00001 0.00000 -0.00109 -0.00111 0.09066 D15 2.80339 0.00002 0.00000 -0.00234 -0.00230 2.80109 D16 -1.74685 -0.00003 0.00000 -0.00129 -0.00138 -1.74823 D17 1.55240 -0.00001 0.00000 0.00155 0.00154 1.55394 D18 -2.73082 -0.00001 0.00000 0.00135 0.00135 -2.72947 D19 -0.55493 0.00000 0.00000 0.00113 0.00116 -0.55377 D20 -1.17165 -0.00002 0.00000 0.00219 0.00219 -1.16945 D21 0.82832 -0.00002 0.00000 0.00199 0.00200 0.83032 D22 3.00421 -0.00001 0.00000 0.00177 0.00181 3.00602 D23 -2.95932 0.00001 0.00000 -0.00062 -0.00060 -2.95992 D24 -0.95936 0.00002 0.00000 -0.00083 -0.00079 -0.96015 D25 1.21653 0.00003 0.00000 -0.00104 -0.00098 1.21556 D26 -3.04702 0.00001 0.00000 0.00216 0.00222 -3.04480 D27 0.99272 -0.00003 0.00000 0.00160 0.00144 0.99415 D28 -1.02186 -0.00005 0.00000 0.00547 0.00604 -1.01581 D29 -0.93042 0.00004 0.00000 0.00168 0.00167 -0.92875 D30 3.10931 0.00000 0.00000 0.00111 0.00089 3.11020 D31 1.09474 -0.00002 0.00000 0.00499 0.00549 1.10023 D32 1.11425 0.00003 0.00000 0.00149 0.00160 1.11585 D33 -1.12920 -0.00001 0.00000 0.00092 0.00082 -1.12838 D34 3.13941 -0.00003 0.00000 0.00480 0.00542 -3.13835 D35 0.55487 0.00000 0.00000 -0.00063 -0.00066 0.55422 D36 2.73077 0.00001 0.00000 -0.00086 -0.00086 2.72991 D37 -1.55246 0.00001 0.00000 -0.00104 -0.00103 -1.55349 D38 -3.00423 0.00001 0.00000 -0.00166 -0.00169 -3.00592 D39 -0.82833 0.00002 0.00000 -0.00189 -0.00189 -0.83023 D40 1.17163 0.00002 0.00000 -0.00207 -0.00207 1.16956 D41 -1.21656 -0.00003 0.00000 0.00124 0.00117 -1.21538 D42 0.95934 -0.00002 0.00000 0.00101 0.00097 0.96031 D43 2.95930 -0.00001 0.00000 0.00082 0.00080 2.96010 D44 -0.99274 0.00003 0.00000 -0.00139 -0.00123 -0.99397 D45 3.04700 -0.00001 0.00000 -0.00194 -0.00201 3.04499 D46 1.02183 0.00005 0.00000 -0.00524 -0.00582 1.01601 D47 -3.10934 0.00000 0.00000 -0.00093 -0.00070 -3.11004 D48 0.93040 -0.00004 0.00000 -0.00148 -0.00148 0.92892 D49 -1.09477 0.00002 0.00000 -0.00478 -0.00529 -1.10006 D50 1.12918 0.00001 0.00000 -0.00075 -0.00065 1.12853 D51 -1.11427 -0.00003 0.00000 -0.00131 -0.00142 -1.11569 D52 -3.13944 0.00003 0.00000 -0.00461 -0.00523 3.13852 D53 0.00003 0.00000 0.00000 -0.00030 -0.00030 -0.00026 D54 -2.16848 -0.00003 0.00000 0.00001 0.00000 -2.16848 D55 2.09650 -0.00002 0.00000 -0.00005 -0.00007 2.09643 D56 -2.09643 0.00002 0.00000 -0.00057 -0.00055 -2.09698 D57 2.01824 0.00000 0.00000 -0.00027 -0.00026 2.01798 D58 0.00004 0.00000 0.00000 -0.00033 -0.00033 -0.00029 D59 2.16855 0.00003 0.00000 -0.00060 -0.00059 2.16796 D60 0.00003 0.00000 0.00000 -0.00029 -0.00029 -0.00026 D61 -2.01817 0.00000 0.00000 -0.00036 -0.00036 -2.01853 D62 0.00001 0.00000 0.00000 -0.00012 -0.00012 -0.00011 D63 1.77208 -0.00014 0.00000 -0.00074 -0.00076 1.77132 D64 -1.94815 -0.00018 0.00000 0.00800 0.00778 -1.94037 D65 -1.77210 0.00014 0.00000 0.00098 0.00099 -1.77111 D66 -0.00004 0.00000 0.00000 0.00036 0.00036 0.00032 D67 2.56292 -0.00003 0.00000 0.00910 0.00890 2.57181 D68 1.94819 0.00018 0.00000 -0.00834 -0.00812 1.94007 D69 -2.56294 0.00003 0.00000 -0.00896 -0.00875 -2.57169 D70 0.00002 0.00000 0.00000 -0.00021 -0.00022 -0.00019 D71 1.97705 0.00013 0.00000 0.08271 0.08254 2.05959 D72 -2.64581 0.00005 0.00000 0.07915 0.07923 -2.56658 D73 -0.00940 0.00007 0.00000 0.08634 0.08623 0.07683 D74 -1.97706 -0.00013 0.00000 -0.08259 -0.08242 -2.05948 D75 0.00936 -0.00006 0.00000 -0.08600 -0.08590 -0.07653 D76 2.64583 -0.00005 0.00000 -0.07934 -0.07942 2.56641 D77 0.01502 -0.00010 0.00000 -0.13793 -0.13784 -0.12282 D78 2.09944 -0.00019 0.00000 -0.13395 -0.13433 1.96512 D79 -2.06899 -0.00016 0.00000 -0.13474 -0.13431 -2.20331 D80 -0.01500 0.00010 0.00000 0.13781 0.13771 0.12271 D81 -2.09943 0.00019 0.00000 0.13382 0.13420 -1.96523 D82 2.06901 0.00016 0.00000 0.13458 0.13415 2.20316 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300940 0.001800 NO RMS Displacement 0.039312 0.001200 NO Predicted change in Energy=-9.006821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.947278 0.354319 0.072204 2 6 0 -1.947379 1.765617 0.072183 3 1 0 -2.418848 -0.186247 0.889268 4 1 0 -2.419023 2.306150 0.889224 5 6 0 -1.611296 -0.306370 -1.095656 6 1 0 -1.747427 -1.385393 -1.149847 7 6 0 -1.611551 2.426274 -1.095765 8 1 0 -1.747721 3.505293 -1.149961 9 6 0 -0.588814 0.281044 -2.046750 10 1 0 0.404046 -0.079466 -1.744409 11 1 0 -0.743929 -0.112209 -3.060499 12 6 0 -0.588812 1.838956 -2.046665 13 1 0 -0.743661 2.232308 -3.060414 14 1 0 0.403955 2.199441 -1.743998 15 6 0 -3.418076 0.368828 -2.362569 16 1 0 -3.073493 -0.283658 -3.152715 17 6 0 -3.417935 1.751130 -2.362579 18 1 0 -3.073433 2.403425 -3.152929 19 8 0 -4.508751 -0.087365 -1.632475 20 8 0 -4.508718 2.207496 -1.632661 21 6 0 -5.259771 1.060122 -1.255431 22 1 0 -6.232282 1.060097 -1.775834 23 1 0 -5.413227 1.060185 -0.170512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411297 0.000000 3 H 1.087283 2.167875 0.000000 4 H 2.167881 1.087281 2.492396 0.000000 5 C 1.383217 2.402067 2.146274 3.378969 0.000000 6 H 2.135403 3.385587 2.459013 4.270402 1.088925 7 C 2.402053 1.383239 3.378957 2.146305 2.732644 8 H 3.385579 2.135409 4.270402 2.459038 3.814490 9 C 2.518086 2.922247 3.491072 4.008823 1.514960 10 H 3.002828 3.497647 3.862174 4.538381 2.129312 11 H 3.388145 3.845545 4.290862 4.924907 2.156532 12 C 2.922188 2.518055 4.008763 3.491044 2.559749 13 H 3.845624 3.388200 4.925001 4.290912 3.325349 14 H 3.497336 3.002580 4.538041 3.861923 3.280346 15 C 2.844569 3.168908 3.446883 3.914777 2.307685 16 H 3.474979 3.983419 4.095812 4.844864 2.523891 17 C 3.168924 2.844435 3.914858 3.446752 3.017009 18 H 3.983534 3.475075 4.845022 4.095939 3.703135 19 O 3.108401 3.591660 3.276684 4.056457 2.954891 20 O 3.591908 3.108409 4.056807 3.276655 3.873364 21 C 3.637772 3.637612 3.771473 3.771204 3.899256 22 H 4.719600 4.719461 4.816473 4.816236 4.866558 23 H 3.545414 3.545227 3.412188 3.411851 4.144640 6 7 8 9 10 6 H 0.000000 7 C 3.814471 0.000000 8 H 4.890686 1.088927 0.000000 9 C 2.218970 2.559760 3.541620 0.000000 10 H 2.586075 3.280564 4.223028 1.098704 0.000000 11 H 2.505712 3.325183 4.212371 1.098360 1.746715 12 C 3.541623 1.514975 2.218970 1.557912 2.181162 13 H 4.212548 2.156548 2.505685 2.204296 2.897136 14 H 4.222854 2.129301 2.586085 2.181169 2.278907 15 C 2.709068 3.016854 3.754719 2.848187 3.897654 16 H 2.642679 3.702978 4.486072 2.777711 3.757433 17 C 3.754875 2.307306 2.708717 3.203877 4.282611 18 H 4.486175 2.523796 2.642632 3.449850 4.499060 19 O 3.089128 3.873010 4.556676 3.958946 4.914078 20 O 4.557047 2.954607 3.088752 4.387292 5.420142 21 C 4.281150 3.898894 4.280710 4.801144 5.797981 22 H 5.146475 4.866219 5.146066 5.703424 6.733531 23 H 4.514204 4.144277 4.513736 5.234719 6.133239 11 12 13 14 15 11 H 0.000000 12 C 2.204306 0.000000 13 H 2.344517 1.098358 0.000000 14 H 2.897333 1.098700 1.746727 0.000000 15 C 2.805274 3.204030 3.333472 4.282720 0.000000 16 H 2.337685 3.449997 3.430265 4.499212 1.081114 17 C 3.333082 2.848062 2.805396 3.897496 1.382301 18 H 3.429803 2.777731 2.337879 3.757516 2.209759 19 O 4.026630 4.387276 4.647127 5.420018 1.389504 20 O 4.646869 3.958900 4.026754 4.913941 2.258974 21 C 5.002545 4.801093 5.002722 5.797805 2.257317 22 H 5.757316 5.703396 5.757533 6.733406 2.956665 23 H 5.615058 5.234636 5.615180 6.132974 3.043635 16 17 18 19 20 16 H 0.000000 17 C 2.209822 0.000000 18 H 2.687083 1.081122 0.000000 19 O 2.099911 2.258981 3.252069 0.000000 20 O 3.252119 1.389553 2.099916 2.294861 0.000000 21 C 3.191432 2.257349 3.191400 1.422295 1.422269 22 H 3.698571 2.956745 3.698547 2.075520 2.075499 23 H 4.021667 3.043641 4.021659 2.066951 2.066963 21 22 23 21 C 0.000000 22 H 1.102994 0.000000 23 H 1.095719 1.802196 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 -0.810799 0.705842 1.470536 2 6 0 -0.810618 -0.705456 1.470712 3 1 0 -0.372265 1.246546 2.305706 4 1 0 -0.371948 -1.245850 2.306010 5 6 0 -1.099913 1.366353 0.290100 6 1 0 -0.961787 2.445377 0.241241 7 6 0 -1.099499 -1.366291 0.290374 8 1 0 -0.961213 -2.445308 0.241807 9 6 0 -2.083564 0.778748 -0.700987 10 1 0 -3.087727 1.139238 -0.438586 11 1 0 -1.888112 1.171875 -1.707786 12 6 0 -2.083482 -0.779163 -0.700689 13 1 0 -1.888250 -1.172641 -1.707392 14 1 0 -3.087524 -1.139669 -0.437860 15 6 0 0.756057 0.691097 -0.903556 16 1 0 0.443267 1.343456 -1.706922 17 6 0 0.755996 -0.691204 -0.903384 18 1 0 0.443368 -1.343627 -1.706772 19 8 0 1.816680 1.147456 -0.130552 20 8 0 1.816785 -1.147405 -0.130426 21 6 0 2.552110 0.000066 0.276339 22 1 0 3.544627 0.000081 -0.204811 23 1 0 2.662117 0.000158 1.366521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399548 0.9975058 0.9284114 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 648.5647255814 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000070 0.000519 -0.000027 Ang= 0.06 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) = -500.490424374 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 0.000108152 -0.000186220 -0.000133807 2 6 0.000106960 0.000188565 -0.000141148 3 1 -0.000133581 0.000004270 -0.000061708 4 1 -0.000134544 -0.000004429 -0.000061946 5 6 0.000015572 -0.000051993 0.000137683 6 1 -0.000034288 0.000012310 -0.000011359 7 6 0.000022732 0.000049050 0.000145838 8 1 -0.000037207 -0.000013010 -0.000013222 9 6 -0.000203506 0.000072354 -0.000066145 10 1 -0.000006150 -0.000024006 0.000033103 11 1 -0.000008179 0.000021466 0.000005945 12 6 -0.000209598 -0.000071480 -0.000066609 13 1 -0.000008002 -0.000021432 0.000005724 14 1 -0.000005480 0.000023921 0.000033358 15 6 0.000132474 -0.000040628 -0.000585326 16 1 0.000192373 0.000018013 0.000079935 17 6 0.000112360 0.000041248 -0.000594862 18 1 0.000195279 -0.000017163 0.000082966 19 8 -0.000188250 -0.000467599 0.000787977 20 8 -0.000173771 0.000470478 0.000788499 21 6 -0.000053416 -0.000003600 0.000166187 22 1 0.000221601 -0.000000658 -0.000313988 23 1 0.000088468 0.000000544 -0.000217096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788499 RMS 0.000213106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442985 RMS 0.000106659 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 -0.00006 0.00021 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18990 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32031 0.32720 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39099 Eigenvalues --- 0.41532 0.41663 0.43838 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D76 1 0.56173 0.56173 0.17478 -0.17478 0.15236 D72 R18 D6 D12 D19 1 -0.15234 -0.12435 -0.11766 0.11766 0.11195 RFO step: Lambda0=5.459151697D-09 Lambda=-4.49530665D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05897831 RMS(Int)= 0.03249726 Iteration 2 RMS(Cart)= 0.04401349 RMS(Int)= 0.00454918 Iteration 3 RMS(Cart)= 0.00269483 RMS(Int)= 0.00386296 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00386296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00019 0.00000 -0.00035 -0.00132 2.66565 R2 2.05467 0.00001 0.00000 -0.00086 -0.00086 2.05381 R3 2.61390 -0.00015 0.00000 -0.00100 -0.00147 2.61243 R4 2.05466 0.00001 0.00000 -0.00083 -0.00083 2.05384 R5 2.61394 -0.00016 0.00000 -0.00139 -0.00186 2.61209 R6 2.05777 -0.00001 0.00000 0.00014 0.00014 2.05791 R7 2.86286 -0.00010 0.00000 -0.00068 0.00021 2.86306 R8 4.36089 -0.00028 0.00000 -0.02364 -0.02402 4.33687 R9 2.05777 -0.00001 0.00000 0.00012 0.00012 2.05789 R10 2.86289 -0.00010 0.00000 -0.00094 -0.00006 2.86283 R11 4.36018 -0.00028 0.00000 -0.01717 -0.01757 4.34261 R12 2.07625 0.00001 0.00000 0.00010 0.00010 2.07635 R13 2.07560 -0.00001 0.00000 0.00017 0.00017 2.07577 R14 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94583 R15 2.07560 -0.00001 0.00000 0.00019 0.00019 2.07579 R16 2.07624 0.00001 0.00000 0.00016 0.00016 2.07640 R17 2.04301 -0.00001 0.00000 0.00136 0.00136 2.04437 R18 2.61217 0.00020 0.00000 0.00171 0.00119 2.61336 R19 2.62578 0.00044 0.00000 0.00758 0.00787 2.63365 R20 2.04302 -0.00001 0.00000 0.00122 0.00122 2.04424 R21 2.62587 0.00043 0.00000 0.00672 0.00694 2.63282 R22 2.68775 0.00007 0.00000 -0.00520 -0.00582 2.68193 R23 2.68770 0.00007 0.00000 -0.00472 -0.00539 2.68231 R24 2.08436 -0.00005 0.00000 0.00943 0.00943 2.09379 R25 2.07061 -0.00023 0.00000 -0.00720 -0.00720 2.06340 A1 2.09111 0.00001 0.00000 -0.00048 -0.00089 2.09022 A2 2.06878 0.00001 0.00000 -0.00030 0.00032 2.06910 A3 2.09711 -0.00003 0.00000 0.00000 -0.00029 2.09682 A4 2.09112 0.00001 0.00000 -0.00058 -0.00100 2.09012 A5 2.06873 0.00002 0.00000 0.00010 0.00073 2.06946 A6 2.09713 -0.00003 0.00000 -0.00016 -0.00045 2.09668 A7 2.07711 0.00001 0.00000 -0.00088 -0.00159 2.07551 A8 2.10458 -0.00001 0.00000 0.00278 0.00244 2.10701 A9 1.70479 -0.00004 0.00000 -0.01061 -0.00981 1.69498 A10 2.02344 0.00004 0.00000 -0.00039 0.00071 2.02416 A11 1.73628 0.00000 0.00000 0.00072 0.00100 1.73728 A12 1.64117 -0.00005 0.00000 0.00676 0.00552 1.64669 A13 2.07708 0.00001 0.00000 -0.00065 -0.00138 2.07571 A14 2.10449 -0.00001 0.00000 0.00349 0.00315 2.10764 A15 1.70496 -0.00004 0.00000 -0.01209 -0.01129 1.69367 A16 2.02342 0.00004 0.00000 -0.00015 0.00095 2.02437 A17 1.73627 0.00000 0.00000 0.00067 0.00095 1.73723 A18 1.64132 -0.00005 0.00000 0.00550 0.00426 1.64558 A19 1.88590 -0.00004 0.00000 0.00062 0.00071 1.88661 A20 1.92335 0.00000 0.00000 -0.00110 -0.00102 1.92234 A21 1.96894 0.00003 0.00000 -0.00017 -0.00045 1.96849 A22 1.83809 0.00001 0.00000 0.00009 0.00005 1.83814 A23 1.90509 0.00000 0.00000 0.00087 0.00078 1.90587 A24 1.93701 -0.00001 0.00000 -0.00023 0.00002 1.93704 A25 1.96894 0.00003 0.00000 -0.00015 -0.00044 1.96850 A26 1.92336 0.00000 0.00000 -0.00111 -0.00102 1.92233 A27 1.88588 -0.00004 0.00000 0.00082 0.00091 1.88679 A28 1.93700 -0.00001 0.00000 -0.00013 0.00012 1.93713 A29 1.90511 0.00000 0.00000 0.00074 0.00065 1.90576 A30 1.83811 0.00001 0.00000 -0.00011 -0.00015 1.83796 A31 1.54590 -0.00002 0.00000 -0.00087 -0.00137 1.54453 A32 1.86765 0.00001 0.00000 0.00183 0.00209 1.86974 A33 1.80291 -0.00019 0.00000 -0.03028 -0.02585 1.77707 A34 2.21867 -0.00001 0.00000 0.00321 0.00462 2.22329 A35 2.02201 0.00006 0.00000 0.01798 0.02155 2.04356 A36 1.90540 0.00005 0.00000 -0.00559 -0.01255 1.89286 A37 1.86783 0.00001 0.00000 0.00016 0.00044 1.86827 A38 1.54615 -0.00002 0.00000 -0.00307 -0.00355 1.54260 A39 1.80293 -0.00019 0.00000 -0.03060 -0.02620 1.77673 A40 2.21854 -0.00001 0.00000 0.00440 0.00579 2.22433 A41 1.90534 0.00006 0.00000 -0.00501 -0.01204 1.89330 A42 2.02194 0.00006 0.00000 0.01863 0.02216 2.04410 A43 1.86386 -0.00027 0.00000 -0.01864 -0.04441 1.81945 A44 1.86388 -0.00027 0.00000 -0.01879 -0.04470 1.81918 A45 1.87727 0.00041 0.00000 -0.00748 -0.02886 1.84842 A46 1.91822 -0.00018 0.00000 0.00553 0.01003 1.92825 A47 1.91397 -0.00014 0.00000 -0.00572 0.00026 1.91424 A48 1.91822 -0.00018 0.00000 0.00552 0.01003 1.92825 A49 1.91402 -0.00014 0.00000 -0.00620 -0.00021 1.91381 A50 1.92162 0.00022 0.00000 0.00793 0.00762 1.92925 D1 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D2 -2.89813 0.00005 0.00000 0.00288 0.00325 -2.89487 D3 2.89819 -0.00005 0.00000 -0.00360 -0.00397 2.89422 D4 0.00006 0.00000 0.00000 -0.00067 -0.00067 -0.00060 D5 -2.98780 0.00002 0.00000 -0.00052 -0.00005 -2.98785 D6 0.58461 -0.00009 0.00000 -0.00436 -0.00431 0.58030 D7 -1.14899 -0.00001 0.00000 -0.00642 -0.00530 -1.15429 D8 -0.09047 -0.00003 0.00000 -0.00414 -0.00407 -0.09454 D9 -2.80125 -0.00013 0.00000 -0.00798 -0.00833 -2.80957 D10 1.74834 -0.00005 0.00000 -0.01005 -0.00932 1.73902 D11 2.98793 -0.00002 0.00000 -0.00063 -0.00110 2.98683 D12 -0.58484 0.00009 0.00000 0.00634 0.00629 -0.57854 D13 1.14903 0.00001 0.00000 0.00617 0.00504 1.15407 D14 0.09066 0.00003 0.00000 0.00237 0.00230 0.09296 D15 2.80109 0.00013 0.00000 0.00934 0.00969 2.81077 D16 -1.74823 0.00005 0.00000 0.00917 0.00843 -1.73980 D17 1.55394 0.00007 0.00000 0.00469 0.00469 1.55863 D18 -2.72947 0.00007 0.00000 0.00456 0.00460 -2.72487 D19 -0.55377 0.00008 0.00000 0.00328 0.00352 -0.55025 D20 -1.16945 -0.00003 0.00000 0.00111 0.00111 -1.16834 D21 0.83032 -0.00003 0.00000 0.00097 0.00103 0.83134 D22 3.00602 -0.00002 0.00000 -0.00030 -0.00006 3.00597 D23 -2.95992 -0.00001 0.00000 -0.00311 -0.00299 -2.96291 D24 -0.96015 -0.00001 0.00000 -0.00324 -0.00308 -0.96323 D25 1.21556 0.00000 0.00000 -0.00451 -0.00416 1.21140 D26 -3.04480 -0.00002 0.00000 0.00770 0.00789 -3.03691 D27 0.99415 0.00000 0.00000 0.00421 0.00303 0.99718 D28 -1.01581 0.00002 0.00000 0.02333 0.02755 -0.98826 D29 -0.92875 -0.00002 0.00000 0.00402 0.00379 -0.92496 D30 3.11020 -0.00001 0.00000 0.00054 -0.00107 3.10913 D31 1.10023 0.00002 0.00000 0.01966 0.02345 1.12368 D32 1.11585 0.00000 0.00000 0.00525 0.00594 1.12179 D33 -1.12838 0.00002 0.00000 0.00177 0.00108 -1.12730 D34 -3.13835 0.00004 0.00000 0.02089 0.02560 -3.11275 D35 0.55422 -0.00008 0.00000 -0.00673 -0.00697 0.54725 D36 2.72991 -0.00007 0.00000 -0.00786 -0.00791 2.72200 D37 -1.55349 -0.00007 0.00000 -0.00812 -0.00813 -1.56162 D38 -3.00592 0.00002 0.00000 -0.00012 -0.00035 -3.00627 D39 -0.83023 0.00003 0.00000 -0.00125 -0.00130 -0.83153 D40 1.16956 0.00003 0.00000 -0.00151 -0.00152 1.16804 D41 -1.21538 -0.00001 0.00000 0.00344 0.00309 -1.21229 D42 0.96031 0.00001 0.00000 0.00231 0.00215 0.96246 D43 2.96010 0.00001 0.00000 0.00205 0.00193 2.96203 D44 -0.99397 0.00000 0.00000 -0.00557 -0.00439 -0.99836 D45 3.04499 0.00002 0.00000 -0.00916 -0.00934 3.03565 D46 1.01601 -0.00002 0.00000 -0.02487 -0.02911 0.98690 D47 -3.11004 0.00001 0.00000 -0.00171 -0.00010 -3.11014 D48 0.92892 0.00002 0.00000 -0.00530 -0.00505 0.92387 D49 -1.10006 -0.00001 0.00000 -0.02101 -0.02482 -1.12488 D50 1.12853 -0.00002 0.00000 -0.00289 -0.00220 1.12633 D51 -1.11569 0.00000 0.00000 -0.00648 -0.00715 -1.12284 D52 3.13852 -0.00004 0.00000 -0.02219 -0.02692 3.11160 D53 -0.00026 0.00000 0.00000 0.00196 0.00196 0.00170 D54 -2.16848 -0.00002 0.00000 0.00364 0.00354 -2.16494 D55 2.09643 -0.00003 0.00000 0.00341 0.00328 2.09971 D56 -2.09698 0.00003 0.00000 0.00069 0.00083 -2.09616 D57 2.01798 0.00001 0.00000 0.00237 0.00241 2.02040 D58 -0.00029 0.00000 0.00000 0.00214 0.00214 0.00185 D59 2.16796 0.00002 0.00000 0.00021 0.00030 2.16826 D60 -0.00026 0.00000 0.00000 0.00188 0.00188 0.00162 D61 -2.01853 -0.00001 0.00000 0.00165 0.00161 -2.01692 D62 -0.00011 0.00000 0.00000 0.00079 0.00079 0.00069 D63 1.77132 -0.00002 0.00000 -0.00113 -0.00090 1.77042 D64 -1.94037 0.00019 0.00000 0.03839 0.03612 -1.90424 D65 -1.77111 0.00002 0.00000 -0.00106 -0.00129 -1.77240 D66 0.00032 0.00000 0.00000 -0.00298 -0.00297 -0.00266 D67 2.57181 0.00021 0.00000 0.03654 0.03405 2.60586 D68 1.94007 -0.00019 0.00000 -0.03588 -0.03360 1.90647 D69 -2.57169 -0.00021 0.00000 -0.03780 -0.03528 -2.60697 D70 -0.00019 0.00000 0.00000 0.00172 0.00174 0.00155 D71 2.05959 0.00001 0.00000 0.21899 0.21563 2.27522 D72 -2.56658 -0.00009 0.00000 0.20767 0.20636 -2.36021 D73 0.07683 0.00007 0.00000 0.23383 0.23019 0.30703 D74 -2.05948 -0.00001 0.00000 -0.21989 -0.21649 -2.27597 D75 -0.07653 -0.00007 0.00000 -0.23654 -0.23287 -0.30940 D76 2.56641 0.00009 0.00000 -0.20607 -0.20468 2.36173 D77 -0.12282 -0.00014 0.00000 -0.37677 -0.37465 -0.49747 D78 1.96512 -0.00021 0.00000 -0.37141 -0.37418 1.59094 D79 -2.20331 -0.00014 0.00000 -0.36172 -0.35802 -2.56132 D80 0.12271 0.00015 0.00000 0.37779 0.37566 0.49837 D81 -1.96523 0.00021 0.00000 0.37243 0.37518 -1.59004 D82 2.20316 0.00014 0.00000 0.36304 0.35934 2.56250 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684229 0.001800 NO RMS Displacement 0.100238 0.001200 NO Predicted change in Energy=-4.771336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883135 0.355006 0.086720 2 6 0 -1.882440 1.765605 0.086745 3 1 0 -2.333166 -0.184268 0.916090 4 1 0 -2.332013 2.305208 0.916167 5 6 0 -1.583523 -0.305838 -1.089996 6 1 0 -1.722455 -1.384871 -1.138050 7 6 0 -1.581565 2.426549 -1.089377 8 1 0 -1.720348 3.505583 -1.137599 9 6 0 -0.594752 0.280516 -2.076889 10 1 0 0.408162 -0.080775 -1.810627 11 1 0 -0.787066 -0.113192 -3.084161 12 6 0 -0.594641 1.839383 -2.077444 13 1 0 -0.788528 2.232497 -3.084661 14 1 0 0.408881 2.200613 -1.813281 15 6 0 -3.430837 0.368516 -2.273034 16 1 0 -3.121544 -0.288159 -3.075205 17 6 0 -3.431915 1.751448 -2.273141 18 1 0 -3.121783 2.409336 -3.073902 19 8 0 -4.469917 -0.073358 -1.456102 20 8 0 -4.469935 2.192279 -1.455054 21 6 0 -5.314500 1.059265 -1.321876 22 1 0 -6.091099 1.059591 -2.112146 23 1 0 -5.775305 1.059045 -0.331968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410599 0.000000 3 H 1.086829 2.166327 0.000000 4 H 2.166279 1.086843 2.489476 0.000000 5 C 1.382441 2.401030 2.145024 3.376757 0.000000 6 H 2.133788 3.383964 2.456401 4.267089 1.089001 7 C 2.401133 1.382258 3.376858 2.144785 2.732387 8 H 3.384020 2.133732 4.267104 2.456214 3.814173 9 C 2.519262 2.923173 3.492281 4.009468 1.515069 10 H 3.006638 3.500856 3.867890 4.542783 2.129969 11 H 3.387486 3.845045 4.289229 4.923225 2.155957 12 C 2.923559 2.519441 4.009848 3.492444 2.560256 13 H 3.844580 3.387100 4.922668 4.288852 3.324732 14 H 3.502800 3.008235 4.544881 3.869538 3.282546 15 C 2.822056 3.149277 3.417742 3.889626 2.294973 16 H 3.456166 3.968784 4.069738 4.824931 2.511349 17 C 3.149240 2.823143 3.889144 3.418789 3.008124 18 H 3.967878 3.455438 4.823768 4.068812 3.697877 19 O 3.042242 3.529476 3.194574 3.981943 2.918793 20 O 3.527630 3.042092 3.979458 3.194706 3.834740 21 C 3.775499 3.776528 3.929786 3.931467 3.979632 22 H 4.799834 4.800665 4.983920 4.985274 4.819484 23 H 3.977431 3.978561 3.866756 3.868724 4.473092 6 7 8 9 10 6 H 0.000000 7 C 3.814334 0.000000 8 H 4.890454 1.088990 0.000000 9 C 2.219605 2.560163 3.542639 0.000000 10 H 2.586997 3.281141 4.224391 1.098755 0.000000 11 H 2.505887 3.325760 4.213745 1.098448 1.746857 12 C 3.542632 1.514945 2.219628 1.558867 2.182615 13 H 4.212703 2.155857 2.506010 2.205308 2.899388 14 H 4.225426 2.130013 2.587104 2.182554 2.281389 15 C 2.698356 3.009377 3.749156 2.844221 3.892762 16 H 2.629220 3.699282 4.484433 2.775734 3.755128 17 C 3.747957 2.298011 2.701093 3.201820 4.279854 18 H 4.483486 2.512152 2.629648 3.451347 4.500780 19 O 3.061008 3.837525 4.524421 3.940495 4.890950 20 O 4.521631 2.920836 3.063620 4.365611 5.393425 21 C 4.348607 3.982252 4.351592 4.842780 5.855547 22 H 5.099932 4.821879 5.102555 5.551398 6.605432 23 H 4.800842 4.475622 4.803880 5.521683 6.459170 11 12 13 14 15 11 H 0.000000 12 C 2.205234 0.000000 13 H 2.345690 1.098460 0.000000 14 H 2.898123 1.098784 1.746771 0.000000 15 C 2.807044 3.200893 3.333911 4.279181 0.000000 16 H 2.341043 3.450681 3.434641 4.500037 1.081833 17 C 3.336146 2.845374 2.806683 3.894218 1.382933 18 H 3.437173 2.775648 2.339972 3.754773 2.214012 19 O 4.026855 4.366052 4.639159 5.394552 1.393670 20 O 4.640336 3.940788 4.026164 4.891957 2.252760 21 C 4.997797 4.843195 4.996830 5.856727 2.220366 22 H 5.518424 5.551606 5.517132 6.606132 2.753264 23 H 5.816463 5.522219 5.815691 6.460776 3.121073 16 17 18 19 20 16 H 0.000000 17 C 2.213511 0.000000 18 H 2.697495 1.081766 0.000000 19 O 2.117957 2.252757 3.255535 0.000000 20 O 3.255091 1.393228 2.117852 2.265637 0.000000 21 C 3.114285 2.219944 3.114530 1.419215 1.419418 22 H 3.400319 2.752424 3.400532 2.083794 2.083968 23 H 4.047561 3.120745 4.047551 2.061565 2.061440 21 22 23 21 C 0.000000 22 H 1.107986 0.000000 23 H 1.091906 1.807971 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 -0.834614 0.703910 1.463488 2 6 0 -0.835894 -0.706688 1.462182 3 1 0 -0.402334 1.242222 2.302865 4 1 0 -0.404520 -1.247252 2.300594 5 6 0 -1.108529 1.365971 0.281206 6 1 0 -0.968146 2.444987 0.237164 7 6 0 -1.111632 -1.366414 0.279234 8 1 0 -0.972289 -2.445463 0.233007 9 6 0 -2.076048 0.780959 -0.727308 10 1 0 -3.084317 1.142439 -0.482379 11 1 0 -1.861913 1.175514 -1.729835 12 6 0 -2.076794 -0.777907 -0.729320 13 1 0 -1.861413 -1.170174 -1.732491 14 1 0 -3.085924 -1.138945 -0.487177 15 6 0 0.763568 0.691908 -0.862383 16 1 0 0.471902 1.349457 -1.670418 17 6 0 0.764074 -0.691024 -0.863757 18 1 0 0.470995 -1.348037 -1.671628 19 8 0 1.784988 1.132575 -0.022841 20 8 0 1.784044 -1.133062 -0.023906 21 6 0 2.626013 -0.000538 0.128495 22 1 0 3.419458 -0.000472 -0.644859 23 1 0 3.065382 -0.001433 1.128102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696258 0.9967793 0.9246157 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 649.6402380718 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000518 0.000906 0.000206 Ang= -0.12 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) = -500.489948524 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 0.000234744 -0.000156901 0.000314410 2 6 0.000249282 0.000138965 0.000380584 3 1 -0.000141767 0.000010166 -0.000041762 4 1 -0.000133491 -0.000008766 -0.000039657 5 6 -0.000022520 -0.000214152 -0.000205407 6 1 0.000103610 0.000021076 -0.000094324 7 6 -0.000081005 0.000237658 -0.000269504 8 1 0.000128235 -0.000015468 -0.000080922 9 6 -0.000224915 0.000436132 -0.000000102 10 1 -0.000104525 0.000012772 0.000087246 11 1 -0.000026967 0.000120912 0.000090905 12 6 -0.000172524 -0.000443976 0.000001055 13 1 -0.000030300 -0.000121471 0.000093535 14 1 -0.000110394 -0.000011360 0.000084905 15 6 0.002484777 -0.001536409 -0.000573839 16 1 -0.000032055 -0.000023398 -0.000043369 17 6 0.002714690 0.001530167 -0.000512945 18 1 -0.000053564 0.000013384 -0.000066326 19 8 -0.004587584 -0.001909362 -0.001656198 20 8 -0.004763791 0.001888014 -0.001668437 21 6 0.001612878 0.000036499 0.003247975 22 1 0.002254463 0.000013011 0.000284130 23 1 0.000702723 -0.000017489 0.000668047 ------------------------------------------------------------------- Cartesian Forces: Max 0.004763791 RMS 0.001178609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002403498 RMS 0.000552186 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 0.00021 0.00190 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12545 0.14558 0.18549 0.18960 Eigenvalues --- 0.22675 0.25203 0.25517 0.25889 0.28338 Eigenvalues --- 0.28657 0.29879 0.30408 0.31508 0.31779 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35269 Eigenvalues --- 0.35972 0.36062 0.36918 0.38790 0.39041 Eigenvalues --- 0.41434 0.41518 0.43835 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D72 1 -0.56194 -0.56177 0.17495 -0.17489 0.15535 D76 R18 D12 D6 D19 1 -0.15522 0.12354 -0.11777 0.11776 -0.11201 RFO step: Lambda0=9.538795610D-06 Lambda=-1.68613431D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05528487 RMS(Int)= 0.00370111 Iteration 2 RMS(Cart)= 0.00444881 RMS(Int)= 0.00122834 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00122833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66565 0.00053 0.00000 0.00266 0.00230 2.66795 R2 2.05381 0.00002 0.00000 0.00048 0.00048 2.05429 R3 2.61243 0.00040 0.00000 0.00072 0.00055 2.61299 R4 2.05384 0.00002 0.00000 0.00045 0.00045 2.05429 R5 2.61209 0.00045 0.00000 0.00105 0.00088 2.61297 R6 2.05791 -0.00003 0.00000 -0.00021 -0.00021 2.05771 R7 2.86306 -0.00021 0.00000 -0.00130 -0.00101 2.86206 R8 4.33687 -0.00021 0.00000 0.01505 0.01494 4.35181 R9 2.05789 -0.00003 0.00000 -0.00018 -0.00018 2.05771 R10 2.86283 -0.00019 0.00000 -0.00108 -0.00079 2.86204 R11 4.34261 -0.00020 0.00000 0.01048 0.01037 4.35298 R12 2.07635 -0.00008 0.00000 -0.00005 -0.00005 2.07629 R13 2.07577 -0.00012 0.00000 -0.00033 -0.00033 2.07544 R14 2.94583 -0.00023 0.00000 -0.00340 -0.00266 2.94318 R15 2.07579 -0.00012 0.00000 -0.00033 -0.00033 2.07546 R16 2.07640 -0.00008 0.00000 -0.00011 -0.00011 2.07629 R17 2.04437 0.00004 0.00000 -0.00085 -0.00085 2.04351 R18 2.61336 0.00202 0.00000 0.00145 0.00125 2.61461 R19 2.63365 0.00230 0.00000 0.00052 0.00059 2.63425 R20 2.04424 0.00004 0.00000 -0.00075 -0.00075 2.04349 R21 2.63282 0.00240 0.00000 0.00136 0.00141 2.63423 R22 2.68193 -0.00042 0.00000 0.00305 0.00291 2.68484 R23 2.68231 -0.00047 0.00000 0.00262 0.00246 2.68477 R24 2.09379 -0.00178 0.00000 -0.00756 -0.00756 2.08623 R25 2.06340 0.00031 0.00000 0.00360 0.00360 2.06700 A1 2.09022 0.00000 0.00000 0.00001 -0.00012 2.09010 A2 2.06910 0.00001 0.00000 -0.00024 -0.00003 2.06906 A3 2.09682 -0.00002 0.00000 -0.00012 -0.00021 2.09661 A4 2.09012 0.00001 0.00000 0.00011 -0.00002 2.09010 A5 2.06946 0.00000 0.00000 -0.00054 -0.00033 2.06913 A6 2.09668 -0.00001 0.00000 -0.00003 -0.00013 2.09655 A7 2.07551 0.00012 0.00000 0.00233 0.00209 2.07760 A8 2.10701 -0.00025 0.00000 -0.00115 -0.00125 2.10577 A9 1.69498 0.00019 0.00000 0.00378 0.00406 1.69904 A10 2.02416 0.00012 0.00000 -0.00103 -0.00067 2.02348 A11 1.73728 -0.00006 0.00000 -0.00135 -0.00127 1.73601 A12 1.64669 -0.00013 0.00000 -0.00305 -0.00346 1.64323 A13 2.07571 0.00012 0.00000 0.00217 0.00193 2.07763 A14 2.10764 -0.00026 0.00000 -0.00152 -0.00162 2.10602 A15 1.69367 0.00019 0.00000 0.00479 0.00507 1.69874 A16 2.02437 0.00012 0.00000 -0.00127 -0.00091 2.02346 A17 1.73723 -0.00005 0.00000 -0.00115 -0.00106 1.73616 A18 1.64558 -0.00013 0.00000 -0.00242 -0.00283 1.64275 A19 1.88661 -0.00015 0.00000 -0.00116 -0.00113 1.88548 A20 1.92234 -0.00004 0.00000 0.00055 0.00058 1.92292 A21 1.96849 0.00026 0.00000 0.00115 0.00106 1.96955 A22 1.83814 0.00009 0.00000 0.00018 0.00017 1.83831 A23 1.90587 -0.00008 0.00000 -0.00032 -0.00035 1.90552 A24 1.93704 -0.00009 0.00000 -0.00052 -0.00043 1.93661 A25 1.96850 0.00025 0.00000 0.00113 0.00103 1.96953 A26 1.92233 -0.00004 0.00000 0.00046 0.00049 1.92282 A27 1.88679 -0.00014 0.00000 -0.00119 -0.00116 1.88563 A28 1.93713 -0.00009 0.00000 -0.00058 -0.00049 1.93664 A29 1.90576 -0.00007 0.00000 -0.00020 -0.00023 1.90553 A30 1.83796 0.00008 0.00000 0.00029 0.00028 1.83824 A31 1.54453 0.00030 0.00000 0.00179 0.00158 1.54611 A32 1.86974 -0.00012 0.00000 -0.00148 -0.00140 1.86833 A33 1.77707 0.00023 0.00000 0.00903 0.01041 1.78748 A34 2.22329 -0.00022 0.00000 -0.00290 -0.00239 2.22090 A35 2.04356 0.00008 0.00000 -0.01345 -0.01226 2.03129 A36 1.89286 -0.00007 0.00000 0.01091 0.00869 1.90154 A37 1.86827 -0.00011 0.00000 -0.00026 -0.00017 1.86810 A38 1.54260 0.00031 0.00000 0.00329 0.00309 1.54569 A39 1.77673 0.00026 0.00000 0.00969 0.01105 1.78778 A40 2.22433 -0.00022 0.00000 -0.00374 -0.00323 2.22109 A41 1.89330 -0.00010 0.00000 0.01046 0.00822 1.90152 A42 2.04410 0.00009 0.00000 -0.01393 -0.01275 2.03135 A43 1.81945 -0.00055 0.00000 0.03726 0.02895 1.84840 A44 1.81918 -0.00056 0.00000 0.03763 0.02925 1.84843 A45 1.84842 0.00236 0.00000 0.03149 0.02480 1.87321 A46 1.92825 -0.00163 0.00000 -0.01552 -0.01387 1.91438 A47 1.91424 -0.00014 0.00000 -0.00133 0.00027 1.91450 A48 1.92825 -0.00164 0.00000 -0.01559 -0.01393 1.91432 A49 1.91381 -0.00012 0.00000 -0.00083 0.00077 1.91458 A50 1.92925 0.00119 0.00000 0.00283 0.00267 1.93192 D1 -0.00005 0.00000 0.00000 0.00015 0.00015 0.00010 D2 -2.89487 0.00002 0.00000 0.00222 0.00234 -2.89253 D3 2.89422 -0.00001 0.00000 -0.00142 -0.00154 2.89268 D4 -0.00060 0.00001 0.00000 0.00065 0.00065 0.00004 D5 -2.98785 -0.00009 0.00000 0.00024 0.00039 -2.98745 D6 0.58030 -0.00010 0.00000 0.00008 0.00010 0.58041 D7 -1.15429 -0.00002 0.00000 0.00159 0.00195 -1.15234 D8 -0.09454 -0.00010 0.00000 -0.00131 -0.00129 -0.09583 D9 -2.80957 -0.00011 0.00000 -0.00147 -0.00158 -2.81116 D10 1.73902 -0.00003 0.00000 0.00004 0.00027 1.73928 D11 2.98683 0.00009 0.00000 0.00055 0.00040 2.98723 D12 -0.57854 0.00010 0.00000 -0.00138 -0.00140 -0.57995 D13 1.15407 0.00000 0.00000 -0.00160 -0.00197 1.15210 D14 0.09296 0.00011 0.00000 0.00260 0.00258 0.09554 D15 2.81077 0.00011 0.00000 0.00067 0.00078 2.81155 D16 -1.73980 0.00002 0.00000 0.00045 0.00021 -1.73959 D17 1.55863 0.00000 0.00000 -0.00087 -0.00088 1.55776 D18 -2.72487 0.00000 0.00000 -0.00100 -0.00099 -2.72586 D19 -0.55025 0.00003 0.00000 -0.00040 -0.00033 -0.55058 D20 -1.16834 -0.00002 0.00000 -0.00181 -0.00181 -1.17015 D21 0.83134 -0.00002 0.00000 -0.00194 -0.00193 0.82942 D22 3.00597 0.00001 0.00000 -0.00135 -0.00127 3.00470 D23 -2.96291 0.00010 0.00000 0.00148 0.00153 -2.96138 D24 -0.96323 0.00009 0.00000 0.00135 0.00141 -0.96181 D25 1.21140 0.00013 0.00000 0.00195 0.00207 1.21347 D26 -3.03691 -0.00019 0.00000 -0.00361 -0.00351 -3.04042 D27 0.99718 -0.00005 0.00000 -0.00087 -0.00125 0.99593 D28 -0.98826 -0.00003 0.00000 -0.01628 -0.01489 -1.00315 D29 -0.92496 -0.00003 0.00000 -0.00049 -0.00054 -0.92550 D30 3.10913 0.00011 0.00000 0.00225 0.00172 3.11084 D31 1.12368 0.00013 0.00000 -0.01316 -0.01192 1.11176 D32 1.12179 0.00006 0.00000 -0.00248 -0.00223 1.11956 D33 -1.12730 0.00020 0.00000 0.00026 0.00003 -1.12728 D34 -3.11275 0.00022 0.00000 -0.01515 -0.01361 -3.12636 D35 0.54725 -0.00003 0.00000 0.00181 0.00173 0.54898 D36 2.72200 0.00000 0.00000 0.00223 0.00222 2.72422 D37 -1.56162 0.00000 0.00000 0.00216 0.00217 -1.55945 D38 -3.00627 -0.00002 0.00000 0.00073 0.00065 -3.00562 D39 -0.83153 0.00001 0.00000 0.00115 0.00114 -0.83039 D40 1.16804 0.00001 0.00000 0.00108 0.00108 1.16912 D41 -1.21229 -0.00012 0.00000 -0.00205 -0.00218 -1.21447 D42 0.96246 -0.00009 0.00000 -0.00163 -0.00169 0.96077 D43 2.96203 -0.00009 0.00000 -0.00170 -0.00174 2.96028 D44 -0.99836 0.00005 0.00000 0.00149 0.00188 -0.99649 D45 3.03565 0.00020 0.00000 0.00431 0.00422 3.03986 D46 0.98690 0.00002 0.00000 0.01712 0.01571 1.00261 D47 -3.11014 -0.00011 0.00000 -0.00178 -0.00124 -3.11139 D48 0.92387 0.00003 0.00000 0.00103 0.00109 0.92496 D49 -1.12488 -0.00015 0.00000 0.01384 0.01259 -1.11229 D50 1.12633 -0.00020 0.00000 0.00027 0.00051 1.12684 D51 -1.12284 -0.00006 0.00000 0.00309 0.00285 -1.11999 D52 3.11160 -0.00024 0.00000 0.01590 0.01435 3.12594 D53 0.00170 0.00000 0.00000 -0.00069 -0.00069 0.00100 D54 -2.16494 -0.00006 0.00000 -0.00170 -0.00173 -2.16666 D55 2.09971 -0.00007 0.00000 -0.00160 -0.00165 2.09806 D56 -2.09616 0.00007 0.00000 0.00024 0.00029 -2.09587 D57 2.02040 0.00001 0.00000 -0.00076 -0.00075 2.01965 D58 0.00185 0.00000 0.00000 -0.00067 -0.00067 0.00118 D59 2.16826 0.00006 0.00000 0.00050 0.00054 2.16879 D60 0.00162 0.00000 0.00000 -0.00050 -0.00050 0.00112 D61 -2.01692 -0.00001 0.00000 -0.00041 -0.00042 -2.01734 D62 0.00069 0.00000 0.00000 -0.00035 -0.00035 0.00033 D63 1.77042 0.00022 0.00000 0.00211 0.00214 1.77257 D64 -1.90424 -0.00020 0.00000 -0.01591 -0.01661 -1.92085 D65 -1.77240 -0.00020 0.00000 -0.00014 -0.00017 -1.77257 D66 -0.00266 0.00002 0.00000 0.00232 0.00233 -0.00033 D67 2.60586 -0.00041 0.00000 -0.01570 -0.01642 2.58944 D68 1.90647 0.00018 0.00000 0.01411 0.01481 1.92129 D69 -2.60697 0.00040 0.00000 0.01657 0.01731 -2.58967 D70 0.00155 -0.00003 0.00000 -0.00145 -0.00144 0.00011 D71 2.27522 -0.00137 0.00000 -0.11773 -0.11857 2.15665 D72 -2.36021 -0.00089 0.00000 -0.11425 -0.11445 -2.47466 D73 0.30703 -0.00132 0.00000 -0.12413 -0.12504 0.18199 D74 -2.27597 0.00139 0.00000 0.11841 0.11927 -2.15670 D75 -0.30940 0.00135 0.00000 0.12631 0.12724 -0.18216 D76 2.36173 0.00088 0.00000 0.11295 0.11319 2.47492 D77 -0.49747 0.00141 0.00000 0.20401 0.20430 -0.29318 D78 1.59094 -0.00004 0.00000 0.19561 0.19458 1.78552 D79 -2.56132 0.00030 0.00000 0.18807 0.18907 -2.37225 D80 0.49837 -0.00143 0.00000 -0.20483 -0.20513 0.29324 D81 -1.59004 0.00001 0.00000 -0.19647 -0.19545 -1.78549 D82 2.56250 -0.00033 0.00000 -0.18924 -0.19024 2.37227 Item Value Threshold Converged? Maximum Force 0.002403 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.360926 0.001800 NO RMS Displacement 0.055208 0.001200 NO Predicted change in Energy=-1.108986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918860 0.354155 0.077453 2 6 0 -1.918495 1.765974 0.077524 3 1 0 -2.385920 -0.185255 0.897599 4 1 0 -2.385192 2.305547 0.897769 5 6 0 -1.596788 -0.306685 -1.093663 6 1 0 -1.734096 -1.385585 -1.146659 7 6 0 -1.596145 2.426839 -1.093489 8 1 0 -1.733106 3.505788 -1.146405 9 6 0 -0.589670 0.281182 -2.060071 10 1 0 0.407686 -0.079552 -1.773096 11 1 0 -0.760766 -0.112008 -3.071177 12 6 0 -0.589857 1.838644 -2.060548 13 1 0 -0.762181 2.231206 -3.071700 14 1 0 0.407748 2.199801 -1.774977 15 6 0 -3.422419 0.368350 -2.324379 16 1 0 -3.094177 -0.286025 -3.120265 17 6 0 -3.422611 1.751944 -2.324195 18 1 0 -3.094340 2.406781 -3.119672 19 8 0 -4.489677 -0.084598 -1.550436 20 8 0 -4.489913 2.204357 -1.550017 21 6 0 -5.286415 1.059770 -1.278085 22 1 0 -6.173919 1.059848 -1.934680 23 1 0 -5.584312 1.059501 -0.225622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411819 0.000000 3 H 1.087082 2.167557 0.000000 4 H 2.167560 1.087083 2.490802 0.000000 5 C 1.382734 2.402309 2.145367 3.378038 0.000000 6 H 2.135248 3.385993 2.458589 4.269435 1.088893 7 C 2.402347 1.382723 3.378048 2.145325 2.733524 8 H 3.386019 2.135257 4.269416 2.458545 3.815274 9 C 2.518151 2.922275 3.491689 4.008837 1.514536 10 H 3.004239 3.498839 3.866267 4.541188 2.128646 11 H 3.387088 3.844668 4.289251 4.922994 2.155781 12 C 2.922500 2.518315 4.009070 3.491829 2.559534 13 H 3.844268 3.386903 4.922515 4.289100 3.324168 14 H 3.500145 3.005224 4.542657 3.867205 3.280979 15 C 2.833670 3.159790 3.429570 3.900104 2.302881 16 H 3.466497 3.977283 4.081056 4.833581 2.519864 17 C 3.159588 2.833870 3.899670 3.429835 3.014265 18 H 3.977014 3.466310 4.833113 4.080805 3.702738 19 O 3.074350 3.561720 3.229366 4.016885 2.937137 20 O 3.561210 3.074616 4.015950 3.229822 3.857948 21 C 3.698081 3.698552 3.833610 3.834501 3.938852 22 H 4.759434 4.759855 4.890913 4.891727 4.850243 23 H 3.744983 3.745559 3.611198 3.612340 4.303522 6 7 8 9 10 6 H 0.000000 7 C 3.815289 0.000000 8 H 4.891373 1.088894 0.000000 9 C 2.218590 2.559514 3.541231 0.000000 10 H 2.585609 3.280122 4.222605 1.098728 0.000000 11 H 2.504623 3.324884 4.211727 1.098275 1.746810 12 C 3.541204 1.514527 2.218568 1.557462 2.181100 13 H 4.210888 2.155710 2.504798 2.203576 2.897338 14 H 4.223419 2.128746 2.585335 2.181105 2.279354 15 C 2.704393 3.014588 3.752988 2.846387 3.895411 16 H 2.637038 3.702911 4.486255 2.778180 3.757730 17 C 3.752567 2.303497 2.705103 3.202883 4.281269 18 H 4.486099 2.520001 2.637149 3.451709 4.501034 19 O 3.073895 3.858580 4.544535 3.950136 4.902425 20 O 4.543666 2.937994 3.075161 4.378430 5.408556 21 C 4.314627 3.939675 4.315825 4.824636 5.828025 22 H 5.129634 4.851008 5.130772 5.639670 6.681457 23 H 4.653054 4.304448 4.654454 5.377493 6.292547 11 12 13 14 15 11 H 0.000000 12 C 2.203548 0.000000 13 H 2.343215 1.098285 0.000000 14 H 2.896553 1.098727 1.746771 0.000000 15 C 2.805859 3.202308 3.332504 4.280914 0.000000 16 H 2.340405 3.450918 3.431766 4.500289 1.081381 17 C 3.334325 2.846317 2.804700 3.895364 1.383594 18 H 3.433980 2.777941 2.339251 3.757082 2.212539 19 O 4.027180 4.378090 4.644504 5.408666 1.393983 20 O 4.646075 3.950294 4.026441 4.902827 2.260553 21 C 5.006969 4.824577 5.005797 5.828384 2.246614 22 H 5.653946 5.639514 5.652593 6.681567 2.863702 23 H 5.721557 5.377601 5.720664 6.293295 3.091319 16 17 18 19 20 16 H 0.000000 17 C 2.212446 0.000000 18 H 2.692807 1.081368 0.000000 19 O 2.110061 2.260579 3.258287 0.000000 20 O 3.258184 1.393973 2.110075 2.288955 0.000000 21 C 3.163969 2.246600 3.164027 1.420755 1.420718 22 H 3.563959 2.863637 3.564020 2.072214 2.072135 23 H 4.048478 3.091348 4.048536 2.064539 2.064564 21 22 23 21 C 0.000000 22 H 1.103984 0.000000 23 H 1.093811 1.807905 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 -0.817042 0.705639 1.467192 2 6 0 -0.817523 -0.706179 1.467000 3 1 0 -0.374294 1.244865 2.300833 4 1 0 -0.375227 -1.245937 2.300538 5 6 0 -1.104433 1.366712 0.287216 6 1 0 -0.965537 2.445610 0.238478 7 6 0 -1.105300 -1.366811 0.286884 8 1 0 -0.966927 -2.445763 0.237833 9 6 0 -2.082701 0.779101 -0.708536 10 1 0 -3.088047 1.139870 -0.450993 11 1 0 -1.881872 1.172454 -1.714095 12 6 0 -2.082626 -0.778361 -0.709285 13 1 0 -1.880630 -1.170761 -1.714993 14 1 0 -3.088236 -1.139483 -0.453281 15 6 0 0.756595 0.691737 -0.889323 16 1 0 0.451986 1.346280 -1.694413 17 6 0 0.756671 -0.691857 -0.889379 18 1 0 0.451916 -1.346526 -1.694295 19 8 0 1.800635 1.144458 -0.084205 20 8 0 1.800675 -1.144497 -0.084186 21 6 0 2.588915 -0.000026 0.211287 22 1 0 3.495371 -0.000065 -0.418887 23 1 0 2.855688 0.000033 1.272067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521465 0.9973241 0.9260071 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 648.8383535337 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000374 -0.001341 -0.000145 Ang= 0.16 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) = -500.490577259 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.000063718 0.000088144 -0.000106683 2 6 -0.000055179 -0.000085418 -0.000115079 3 1 0.000011787 0.000005744 0.000011805 4 1 0.000012334 -0.000005564 0.000012526 5 6 -0.000030141 0.000085204 0.000105326 6 1 -0.000031201 -0.000007401 0.000044172 7 6 -0.000043560 -0.000090132 0.000102797 8 1 -0.000030259 0.000007203 0.000046684 9 6 0.000034032 -0.000069387 -0.000004381 10 1 0.000008465 -0.000006367 -0.000025021 11 1 -0.000004555 -0.000019103 -0.000018330 12 6 0.000032923 0.000070474 -0.000003905 13 1 -0.000000607 0.000018757 -0.000018453 14 1 0.000008194 0.000006259 -0.000020737 15 6 -0.000864428 0.000322623 0.000317476 16 1 0.000076255 -0.000009461 0.000056853 17 6 -0.000890495 -0.000324134 0.000331615 18 1 0.000070334 0.000008170 0.000052916 19 8 0.000914554 0.000145891 0.000150368 20 8 0.000951148 -0.000123178 0.000151501 21 6 0.000267604 -0.000018342 -0.001211716 22 1 -0.000594313 -0.000004827 0.000268130 23 1 0.000220828 0.000004845 -0.000127863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211716 RMS 0.000293377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000912230 RMS 0.000148125 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 0.00021 0.00190 0.00410 0.00434 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23126 0.25513 0.25783 0.25890 0.28657 Eigenvalues --- 0.29155 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31964 0.32745 0.33964 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39083 Eigenvalues --- 0.41527 0.41590 0.43838 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D72 1 0.56196 0.56177 0.17448 -0.17447 -0.15637 D76 R18 D6 D12 D19 1 0.15631 -0.12391 -0.11767 0.11764 0.11197 RFO step: Lambda0=5.402468551D-07 Lambda=-1.91424737D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174907 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66795 -0.00015 0.00000 -0.00072 -0.00072 2.66723 R2 2.05429 0.00000 0.00000 0.00002 0.00002 2.05431 R3 2.61299 -0.00010 0.00000 0.00000 0.00000 2.61299 R4 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R5 2.61297 -0.00010 0.00000 0.00020 0.00020 2.61317 R6 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R7 2.86206 0.00002 0.00000 0.00013 0.00013 2.86219 R8 4.35181 -0.00004 0.00000 -0.00103 -0.00103 4.35078 R9 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R10 2.86204 0.00002 0.00000 0.00029 0.00029 2.86233 R11 4.35298 -0.00004 0.00000 -0.00534 -0.00534 4.34764 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07630 R13 2.07544 0.00002 0.00000 0.00012 0.00012 2.07556 R14 2.94318 0.00002 0.00000 0.00035 0.00035 2.94353 R15 2.07546 0.00002 0.00000 0.00007 0.00007 2.07553 R16 2.07629 0.00000 0.00000 -0.00002 -0.00002 2.07627 R17 2.04351 -0.00001 0.00000 -0.00003 -0.00003 2.04349 R18 2.61461 -0.00030 0.00000 -0.00040 -0.00040 2.61421 R19 2.63425 -0.00090 0.00000 -0.00294 -0.00294 2.63131 R20 2.04349 -0.00001 0.00000 0.00007 0.00007 2.04356 R21 2.63423 -0.00091 0.00000 -0.00247 -0.00247 2.63175 R22 2.68484 -0.00016 0.00000 -0.00025 -0.00025 2.68459 R23 2.68477 -0.00013 0.00000 -0.00034 -0.00034 2.68442 R24 2.08623 0.00032 0.00000 0.00094 0.00094 2.08717 R25 2.06700 -0.00018 0.00000 -0.00043 -0.00043 2.06657 A1 2.09010 -0.00001 0.00000 0.00017 0.00017 2.09027 A2 2.06906 0.00000 0.00000 -0.00005 -0.00005 2.06902 A3 2.09661 0.00001 0.00000 0.00011 0.00011 2.09672 A4 2.09010 -0.00001 0.00000 0.00023 0.00023 2.09033 A5 2.06913 0.00001 0.00000 -0.00033 -0.00033 2.06880 A6 2.09655 0.00001 0.00000 0.00028 0.00028 2.09683 A7 2.07760 -0.00002 0.00000 -0.00049 -0.00049 2.07711 A8 2.10577 0.00005 0.00000 0.00040 0.00040 2.10617 A9 1.69904 -0.00006 0.00000 -0.00035 -0.00035 1.69868 A10 2.02348 -0.00002 0.00000 0.00023 0.00023 2.02371 A11 1.73601 0.00001 0.00000 -0.00003 -0.00003 1.73598 A12 1.64323 0.00004 0.00000 0.00009 0.00009 1.64332 A13 2.07763 -0.00002 0.00000 -0.00060 -0.00060 2.07703 A14 2.10602 0.00005 0.00000 -0.00033 -0.00034 2.10569 A15 1.69874 -0.00006 0.00000 0.00072 0.00072 1.69945 A16 2.02346 -0.00002 0.00000 0.00017 0.00017 2.02363 A17 1.73616 0.00001 0.00000 -0.00020 -0.00020 1.73596 A18 1.64275 0.00004 0.00000 0.00136 0.00136 1.64411 A19 1.88548 0.00003 0.00000 0.00055 0.00055 1.88603 A20 1.92292 0.00001 0.00000 -0.00014 -0.00014 1.92278 A21 1.96955 -0.00005 0.00000 -0.00040 -0.00040 1.96915 A22 1.83831 -0.00002 0.00000 -0.00013 -0.00013 1.83817 A23 1.90552 0.00001 0.00000 0.00001 0.00001 1.90553 A24 1.93661 0.00002 0.00000 0.00015 0.00015 1.93675 A25 1.96953 -0.00005 0.00000 -0.00036 -0.00036 1.96917 A26 1.92282 0.00001 0.00000 0.00002 0.00002 1.92284 A27 1.88563 0.00003 0.00000 0.00020 0.00020 1.88583 A28 1.93664 0.00002 0.00000 0.00006 0.00006 1.93669 A29 1.90553 0.00001 0.00000 0.00005 0.00005 1.90558 A30 1.83824 -0.00002 0.00000 0.00007 0.00007 1.83830 A31 1.54611 0.00000 0.00000 -0.00132 -0.00132 1.54480 A32 1.86833 0.00001 0.00000 -0.00042 -0.00042 1.86791 A33 1.78748 -0.00024 0.00000 -0.00128 -0.00128 1.78620 A34 2.22090 0.00001 0.00000 0.00019 0.00019 2.22109 A35 2.03129 -0.00004 0.00000 0.00100 0.00100 2.03229 A36 1.90154 0.00013 0.00000 0.00044 0.00043 1.90198 A37 1.86810 0.00001 0.00000 0.00061 0.00061 1.86871 A38 1.54569 0.00000 0.00000 0.00026 0.00026 1.54595 A39 1.78778 -0.00024 0.00000 -0.00150 -0.00150 1.78628 A40 2.22109 0.00001 0.00000 -0.00062 -0.00062 2.22048 A41 1.90152 0.00014 0.00000 0.00024 0.00024 1.90176 A42 2.03135 -0.00005 0.00000 0.00063 0.00063 2.03198 A43 1.84840 -0.00020 0.00000 -0.00076 -0.00076 1.84764 A44 1.84843 -0.00020 0.00000 -0.00071 -0.00071 1.84773 A45 1.87321 0.00001 0.00000 0.00000 0.00000 1.87321 A46 1.91438 0.00036 0.00000 0.00366 0.00365 1.91804 A47 1.91450 -0.00026 0.00000 -0.00258 -0.00259 1.91191 A48 1.91432 0.00037 0.00000 0.00372 0.00371 1.91803 A49 1.91458 -0.00027 0.00000 -0.00244 -0.00245 1.91214 A50 1.93192 -0.00020 0.00000 -0.00227 -0.00227 1.92965 D1 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00001 D2 -2.89253 -0.00001 0.00000 -0.00091 -0.00091 -2.89345 D3 2.89268 0.00001 0.00000 0.00100 0.00100 2.89368 D4 0.00004 0.00000 0.00000 0.00018 0.00018 0.00023 D5 -2.98745 0.00001 0.00000 0.00077 0.00077 -2.98669 D6 0.58041 0.00000 0.00000 0.00035 0.00035 0.58076 D7 -1.15234 -0.00002 0.00000 0.00038 0.00038 -1.15196 D8 -0.09583 0.00002 0.00000 0.00188 0.00188 -0.09395 D9 -2.81116 0.00001 0.00000 0.00146 0.00146 -2.80969 D10 1.73928 -0.00002 0.00000 0.00149 0.00149 1.74077 D11 2.98723 -0.00001 0.00000 0.00009 0.00009 2.98731 D12 -0.57995 0.00000 0.00000 -0.00192 -0.00192 -0.58186 D13 1.15210 0.00003 0.00000 0.00006 0.00006 1.15216 D14 0.09554 -0.00002 0.00000 -0.00073 -0.00073 0.09481 D15 2.81155 -0.00001 0.00000 -0.00273 -0.00273 2.80882 D16 -1.73959 0.00002 0.00000 -0.00076 -0.00076 -1.74035 D17 1.55776 0.00002 0.00000 0.00117 0.00117 1.55893 D18 -2.72586 0.00002 0.00000 0.00124 0.00124 -2.72462 D19 -0.55058 0.00002 0.00000 0.00104 0.00104 -0.54954 D20 -1.17015 0.00001 0.00000 0.00094 0.00094 -1.16920 D21 0.82942 0.00001 0.00000 0.00101 0.00101 0.83043 D22 3.00470 0.00000 0.00000 0.00081 0.00081 3.00551 D23 -2.96138 -0.00002 0.00000 0.00089 0.00089 -2.96049 D24 -0.96181 -0.00002 0.00000 0.00096 0.00096 -0.96085 D25 1.21347 -0.00002 0.00000 0.00075 0.00075 1.21422 D26 -3.04042 0.00003 0.00000 0.00050 0.00050 -3.03991 D27 0.99593 0.00002 0.00000 0.00088 0.00088 0.99681 D28 -1.00315 -0.00003 0.00000 0.00112 0.00112 -1.00203 D29 -0.92550 -0.00001 0.00000 -0.00012 -0.00012 -0.92562 D30 3.11084 -0.00002 0.00000 0.00026 0.00026 3.11111 D31 1.11176 -0.00007 0.00000 0.00050 0.00050 1.11226 D32 1.11956 -0.00002 0.00000 0.00013 0.00013 1.11969 D33 -1.12728 -0.00004 0.00000 0.00051 0.00051 -1.12677 D34 -3.12636 -0.00009 0.00000 0.00075 0.00075 -3.12561 D35 0.54898 -0.00001 0.00000 0.00309 0.00309 0.55207 D36 2.72422 -0.00002 0.00000 0.00291 0.00291 2.72713 D37 -1.55945 -0.00002 0.00000 0.00311 0.00311 -1.55634 D38 -3.00562 0.00000 0.00000 0.00097 0.00097 -3.00465 D39 -0.83039 -0.00001 0.00000 0.00079 0.00079 -0.82960 D40 1.16912 -0.00001 0.00000 0.00099 0.00099 1.17012 D41 -1.21447 0.00002 0.00000 0.00147 0.00147 -1.21299 D42 0.96077 0.00002 0.00000 0.00129 0.00129 0.96206 D43 2.96028 0.00002 0.00000 0.00150 0.00150 2.96178 D44 -0.99649 -0.00002 0.00000 0.00070 0.00070 -0.99579 D45 3.03986 -0.00003 0.00000 0.00113 0.00113 3.04099 D46 1.00261 0.00004 0.00000 0.00054 0.00054 1.00316 D47 -3.11139 0.00002 0.00000 0.00119 0.00119 -3.11020 D48 0.92496 0.00001 0.00000 0.00161 0.00161 0.92658 D49 -1.11229 0.00008 0.00000 0.00103 0.00103 -1.11126 D50 1.12684 0.00003 0.00000 0.00074 0.00074 1.12758 D51 -1.11999 0.00002 0.00000 0.00117 0.00117 -1.11882 D52 3.12594 0.00009 0.00000 0.00059 0.00058 3.12653 D53 0.00100 0.00000 0.00000 -0.00252 -0.00252 -0.00152 D54 -2.16666 0.00001 0.00000 -0.00232 -0.00232 -2.16898 D55 2.09806 0.00001 0.00000 -0.00246 -0.00246 2.09559 D56 -2.09587 -0.00001 0.00000 -0.00297 -0.00297 -2.09883 D57 2.01965 0.00000 0.00000 -0.00276 -0.00276 2.01689 D58 0.00118 0.00000 0.00000 -0.00291 -0.00291 -0.00172 D59 2.16879 -0.00001 0.00000 -0.00289 -0.00289 2.16590 D60 0.00112 0.00000 0.00000 -0.00269 -0.00269 -0.00157 D61 -2.01734 0.00000 0.00000 -0.00283 -0.00283 -2.02017 D62 0.00033 0.00000 0.00000 -0.00093 -0.00093 -0.00060 D63 1.77257 0.00002 0.00000 -0.00036 -0.00036 1.77221 D64 -1.92085 0.00021 0.00000 0.00040 0.00040 -1.92045 D65 -1.77257 -0.00001 0.00000 0.00110 0.00110 -1.77146 D66 -0.00033 0.00000 0.00000 0.00167 0.00167 0.00134 D67 2.58944 0.00019 0.00000 0.00243 0.00242 2.59187 D68 1.92129 -0.00020 0.00000 -0.00240 -0.00240 1.91888 D69 -2.58967 -0.00019 0.00000 -0.00183 -0.00183 -2.59150 D70 0.00011 0.00000 0.00000 -0.00108 -0.00108 -0.00097 D71 2.15665 0.00015 0.00000 0.00131 0.00131 2.15795 D72 -2.47466 0.00001 0.00000 -0.00060 -0.00060 -2.47526 D73 0.18199 0.00019 0.00000 0.00221 0.00221 0.18419 D74 -2.15670 -0.00015 0.00000 -0.00059 -0.00059 -2.15729 D75 -0.18216 -0.00020 0.00000 -0.00051 -0.00052 -0.18268 D76 2.47492 -0.00002 0.00000 -0.00028 -0.00028 2.47464 D77 -0.29318 -0.00031 0.00000 -0.00252 -0.00252 -0.29570 D78 1.78552 0.00034 0.00000 0.00398 0.00398 1.78950 D79 -2.37225 0.00016 0.00000 0.00185 0.00184 -2.37041 D80 0.29324 0.00031 0.00000 0.00188 0.00188 0.29512 D81 -1.78549 -0.00033 0.00000 -0.00458 -0.00459 -1.79008 D82 2.37227 -0.00015 0.00000 -0.00258 -0.00258 2.36969 Item Value Threshold Converged? Maximum Force 0.000912 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011218 0.001800 NO RMS Displacement 0.001749 0.001200 NO Predicted change in Energy=-9.301128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.920076 0.354143 0.076961 2 6 0 -1.920629 1.765579 0.076887 3 1 0 -2.385994 -0.185656 0.897515 4 1 0 -2.386947 2.305149 0.897357 5 6 0 -1.597351 -0.306552 -1.094059 6 1 0 -1.734799 -1.385479 -1.146758 7 6 0 -1.598628 2.426187 -1.094492 8 1 0 -1.736346 3.505083 -1.147213 9 6 0 -0.590134 0.281254 -2.060512 10 1 0 0.407345 -0.079889 -1.774474 11 1 0 -0.761930 -0.111375 -3.071785 12 6 0 -0.590004 1.838903 -2.059910 13 1 0 -0.760152 2.232274 -3.071157 14 1 0 0.407010 2.199709 -1.771884 15 6 0 -3.422605 0.368156 -2.324491 16 1 0 -3.093325 -0.286767 -3.119477 17 6 0 -3.421986 1.751539 -2.324659 18 1 0 -3.093023 2.405473 -3.120642 19 8 0 -4.487501 -0.084037 -1.549653 20 8 0 -4.487489 2.204666 -1.550776 21 6 0 -5.284361 1.060507 -1.279082 22 1 0 -6.176124 1.060211 -1.930723 23 1 0 -5.578375 1.060898 -0.225765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411436 0.000000 3 H 1.087093 2.167329 0.000000 4 H 2.167358 1.087087 2.490805 0.000000 5 C 1.382735 2.401947 2.145446 3.377896 0.000000 6 H 2.134971 3.385411 2.458186 4.269009 1.088923 7 C 2.401874 1.382829 3.377834 2.145591 2.732739 8 H 3.385377 2.135006 4.269017 2.458331 3.814538 9 C 2.518501 2.922654 3.491853 4.009198 1.514606 10 H 3.005509 3.500393 3.866969 4.542593 2.129118 11 H 3.387124 3.844434 4.289341 4.922840 2.155788 12 C 2.922297 2.518301 4.008838 3.491678 2.559412 13 H 3.844925 3.387431 4.923424 4.289624 3.324974 14 H 3.498524 3.004051 4.540543 3.865509 3.279977 15 C 2.832800 3.158376 3.429663 3.899337 2.302335 16 H 3.464750 3.975435 4.080044 4.832386 2.518064 17 C 3.158516 2.832259 3.899796 3.429165 3.013205 18 H 3.975980 3.465279 4.833159 4.080799 3.701236 19 O 3.070756 3.557463 3.227272 4.013526 2.934288 20 O 3.558872 3.070969 4.015476 3.227341 3.855866 21 C 3.695431 3.694655 3.832887 3.831583 3.936639 22 H 4.758494 4.757865 4.890419 4.889352 4.851104 23 H 3.738221 3.737283 3.606515 3.604827 4.297954 6 7 8 9 10 6 H 0.000000 7 C 3.814456 0.000000 8 H 4.890562 1.088927 0.000000 9 C 2.218829 2.559490 3.541326 0.000000 10 H 2.585995 3.281268 4.223848 1.098729 0.000000 11 H 2.505104 3.323999 4.210965 1.098338 1.746772 12 C 3.541334 1.514680 2.218844 1.557650 2.181271 13 H 4.212053 2.155887 2.504907 2.203813 2.896642 14 H 4.222760 2.129022 2.586154 2.181301 2.279600 15 C 2.703883 3.012520 3.750968 2.846072 3.895097 16 H 2.635219 3.700649 4.484344 2.776692 3.755865 17 C 3.751657 2.300672 2.702346 3.201702 4.280258 18 H 4.484675 2.517723 2.635173 3.449730 4.499085 19 O 3.071391 3.854087 4.540109 3.947643 4.900008 20 O 4.541990 2.933050 3.069647 4.375924 5.406351 21 C 4.312742 3.934944 4.310655 4.822202 5.825928 22 H 5.130435 4.849602 5.128636 5.641533 6.683285 23 H 4.648233 4.296172 4.645890 5.371842 6.287189 11 12 13 14 15 11 H 0.000000 12 C 2.203868 0.000000 13 H 2.343650 1.098322 0.000000 14 H 2.897805 1.098716 1.746837 0.000000 15 C 2.804922 3.202613 3.334832 4.280877 0.000000 16 H 2.338470 3.450765 3.433890 4.500102 1.081366 17 C 3.332348 2.845672 2.806016 3.894564 1.383383 18 H 3.430875 2.776916 2.339815 3.756557 2.212044 19 O 4.024614 4.375905 4.644718 5.405657 1.392428 20 O 4.642984 3.947580 4.025588 4.899493 2.259508 21 C 5.003946 4.822093 5.005301 5.825147 2.244630 22 H 5.655805 5.641612 5.657479 6.682914 2.866331 23 H 5.715960 5.371520 5.716962 6.285874 3.087375 16 17 18 19 20 16 H 0.000000 17 C 2.212340 0.000000 18 H 2.692241 1.081404 0.000000 19 O 2.109307 2.259490 3.257335 0.000000 20 O 3.257568 1.392664 2.109345 2.288703 0.000000 21 C 3.162727 2.244816 3.162632 1.420625 1.420536 22 H 3.568071 2.866774 3.568073 2.075081 2.075000 23 H 4.045398 3.087452 4.045389 2.062416 2.062497 21 22 23 21 C 0.000000 22 H 1.104480 0.000000 23 H 1.093582 1.806706 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 -0.815587 0.706637 1.466586 2 6 0 -0.814698 -0.704799 1.467430 3 1 0 -0.373971 1.247073 2.300058 4 1 0 -0.372424 -1.243732 2.301519 5 6 0 -1.104115 1.366510 0.286215 6 1 0 -0.965441 2.445439 0.236866 7 6 0 -1.102179 -1.366228 0.287564 8 1 0 -0.962724 -2.445122 0.239579 9 6 0 -2.082524 0.777837 -0.708878 10 1 0 -3.088020 1.138906 -0.452338 11 1 0 -1.881347 1.169871 -1.714951 12 6 0 -2.082304 -0.779812 -0.707286 13 1 0 -1.882588 -1.173777 -1.712879 14 1 0 -3.087222 -1.140690 -0.448284 15 6 0 0.756471 0.691491 -0.889929 16 1 0 0.450405 1.345828 -1.694615 17 6 0 0.756184 -0.691892 -0.889232 18 1 0 0.450774 -1.346412 -1.694069 19 8 0 1.798166 1.144445 -0.084596 20 8 0 1.798727 -1.144258 -0.084259 21 6 0 2.587050 0.000275 0.209873 22 1 0 3.497472 0.000387 -0.415435 23 1 0 2.850163 0.000624 1.271331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528247 0.9986172 0.9271232 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 649.0792356723 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000370 -0.000180 -0.000145 Ang= 0.05 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) = -500.490585887 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 0.000010326 -0.000015350 0.000012154 2 6 -0.000002163 0.000024311 -0.000016821 3 1 -0.000017108 0.000001794 -0.000011699 4 1 -0.000023451 -0.000003335 -0.000014193 5 6 -0.000024312 -0.000021056 -0.000001967 6 1 0.000016140 -0.000003330 0.000017322 7 6 0.000012648 0.000004739 0.000028567 8 1 0.000003005 0.000000561 0.000009419 9 6 -0.000000606 -0.000003604 -0.000010011 10 1 -0.000004948 -0.000005653 -0.000000534 11 1 -0.000002671 0.000004710 0.000002536 12 6 -0.000030329 0.000010874 -0.000009736 13 1 -0.000003607 -0.000003905 0.000000173 14 1 -0.000001343 0.000004842 -0.000002165 15 6 0.000154336 0.000037135 -0.000121785 16 1 0.000008657 0.000012654 -0.000015563 17 6 0.000052547 -0.000030138 -0.000167521 18 1 0.000019263 -0.000007109 -0.000002311 19 8 -0.000051335 0.000047394 0.000091283 20 8 0.000029084 -0.000044773 0.000098030 21 6 -0.000130010 -0.000012075 0.000116073 22 1 0.000017110 -0.000003997 -0.000028933 23 1 -0.000031233 0.000005309 0.000027683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167521 RMS 0.000044794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160516 RMS 0.000025965 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 --- -0.03892 -0.00130 0.00197 0.00408 0.00497 Eigenvalues --- 0.01344 0.01459 0.01498 0.01620 0.02296 Eigenvalues --- 0.02370 0.02528 0.02878 0.03199 0.03486 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05181 Eigenvalues --- 0.05189 0.05478 0.07114 0.07200 0.07503 Eigenvalues --- 0.07514 0.07949 0.08524 0.09137 0.09435 Eigenvalues --- 0.09623 0.10242 0.10658 0.10958 0.11807 Eigenvalues --- 0.11868 0.12629 0.14564 0.18600 0.18977 Eigenvalues --- 0.23122 0.25507 0.25801 0.25891 0.28659 Eigenvalues --- 0.29154 0.29885 0.30413 0.31510 0.31910 Eigenvalues --- 0.31961 0.32772 0.33992 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37794 0.38792 0.39223 Eigenvalues --- 0.41528 0.41581 0.43838 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D72 1 0.56487 0.56428 -0.17188 0.17148 -0.15587 D76 R18 D6 D12 D65 1 0.15581 -0.12230 -0.11684 0.11638 0.11440 RFO step: Lambda0=6.817522102D-10 Lambda=-1.29934067D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05978630 RMS(Int)= 0.00221472 Iteration 2 RMS(Cart)= 0.00267056 RMS(Int)= 0.00064336 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00064336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00001 0.00000 0.00104 0.00159 2.66882 R2 2.05431 0.00000 0.00000 -0.00009 -0.00009 2.05422 R3 2.61299 0.00000 0.00000 -0.00460 -0.00435 2.60864 R4 2.05430 0.00000 0.00000 -0.00048 -0.00048 2.05381 R5 2.61317 -0.00002 0.00000 0.00213 0.00240 2.61557 R6 2.05777 0.00000 0.00000 0.00013 0.00013 2.05789 R7 2.86219 0.00000 0.00000 -0.00345 -0.00362 2.85857 R8 4.35078 -0.00002 0.00000 0.08187 0.08176 4.43255 R9 2.05777 0.00000 0.00000 -0.00007 -0.00007 2.05770 R10 2.86233 -0.00001 0.00000 0.00243 0.00230 2.86463 R11 4.34764 -0.00003 0.00000 -0.09945 -0.09944 4.24821 R12 2.07630 0.00000 0.00000 0.00020 0.00020 2.07650 R13 2.07556 0.00000 0.00000 0.00124 0.00124 2.07680 R14 2.94353 0.00003 0.00000 0.00176 0.00136 2.94489 R15 2.07553 0.00000 0.00000 -0.00177 -0.00177 2.07376 R16 2.07627 0.00000 0.00000 -0.00027 -0.00027 2.07600 R17 2.04349 0.00001 0.00000 -0.00172 -0.00172 2.04176 R18 2.61421 -0.00007 0.00000 -0.00359 -0.00401 2.61020 R19 2.63131 0.00016 0.00000 0.00085 0.00072 2.63203 R20 2.04356 0.00000 0.00000 0.00164 0.00164 2.04520 R21 2.63175 0.00011 0.00000 0.02177 0.02172 2.65348 R22 2.68459 0.00003 0.00000 0.00460 0.00480 2.68939 R23 2.68442 0.00005 0.00000 -0.00443 -0.00420 2.68023 R24 2.08717 0.00000 0.00000 0.00104 0.00104 2.08820 R25 2.06657 0.00003 0.00000 0.00158 0.00158 2.06815 A1 2.09027 0.00000 0.00000 -0.00120 -0.00082 2.08945 A2 2.06902 0.00000 0.00000 0.00692 0.00628 2.07530 A3 2.09672 0.00000 0.00000 -0.00613 -0.00584 2.09088 A4 2.09033 0.00000 0.00000 0.00130 0.00164 2.09196 A5 2.06880 0.00001 0.00000 -0.00652 -0.00716 2.06165 A6 2.09683 -0.00001 0.00000 0.00380 0.00411 2.10093 A7 2.07711 -0.00001 0.00000 -0.00201 -0.00204 2.07507 A8 2.10617 0.00000 0.00000 0.02178 0.01988 2.12604 A9 1.69868 -0.00002 0.00000 -0.03069 -0.03012 1.66857 A10 2.02371 0.00001 0.00000 0.00122 0.00164 2.02535 A11 1.73598 0.00002 0.00000 0.01233 0.01255 1.74853 A12 1.64332 -0.00001 0.00000 -0.03124 -0.03146 1.61186 A13 2.07703 -0.00001 0.00000 -0.00356 -0.00354 2.07349 A14 2.10569 0.00001 0.00000 -0.01919 -0.02087 2.08481 A15 1.69945 -0.00001 0.00000 0.01906 0.01955 1.71900 A16 2.02363 0.00001 0.00000 0.00306 0.00339 2.02701 A17 1.73596 0.00001 0.00000 -0.00834 -0.00824 1.72773 A18 1.64411 -0.00001 0.00000 0.03627 0.03614 1.68025 A19 1.88603 0.00000 0.00000 0.01113 0.01221 1.89824 A20 1.92278 0.00000 0.00000 -0.00595 -0.00487 1.91791 A21 1.96915 -0.00001 0.00000 -0.00168 -0.00514 1.96401 A22 1.83817 0.00000 0.00000 -0.00512 -0.00564 1.83253 A23 1.90553 0.00000 0.00000 -0.00022 0.00100 1.90653 A24 1.93675 0.00000 0.00000 0.00196 0.00279 1.93955 A25 1.96917 0.00000 0.00000 0.00133 -0.00228 1.96689 A26 1.92284 0.00000 0.00000 0.00575 0.00698 1.92982 A27 1.88583 0.00000 0.00000 -0.01051 -0.00951 1.87632 A28 1.93669 0.00000 0.00000 -0.00252 -0.00153 1.93516 A29 1.90558 0.00000 0.00000 0.00010 0.00122 1.90680 A30 1.83830 0.00000 0.00000 0.00584 0.00530 1.84361 A31 1.54480 0.00001 0.00000 -0.03187 -0.03103 1.51377 A32 1.86791 0.00001 0.00000 -0.02051 -0.02164 1.84628 A33 1.78620 -0.00003 0.00000 -0.00746 -0.00670 1.77950 A34 2.22109 -0.00001 0.00000 0.01888 0.01800 2.23909 A35 2.03229 0.00004 0.00000 0.01495 0.01432 2.04661 A36 1.90198 -0.00003 0.00000 -0.00024 -0.00093 1.90105 A37 1.86871 0.00001 0.00000 0.02276 0.02156 1.89027 A38 1.54595 0.00001 0.00000 0.03836 0.03892 1.58488 A39 1.78628 -0.00004 0.00000 -0.03207 -0.03137 1.75491 A40 2.22048 0.00000 0.00000 -0.01035 -0.01128 2.20920 A41 1.90176 -0.00002 0.00000 -0.00750 -0.00749 1.89427 A42 2.03198 0.00003 0.00000 -0.00070 -0.00045 2.03153 A43 1.84764 0.00007 0.00000 0.00050 -0.00037 1.84728 A44 1.84773 0.00008 0.00000 0.00393 0.00332 1.85105 A45 1.87321 -0.00010 0.00000 -0.00978 -0.01003 1.86318 A46 1.91804 0.00000 0.00000 0.00050 0.00053 1.91857 A47 1.91191 0.00005 0.00000 -0.00207 -0.00197 1.90995 A48 1.91803 0.00001 0.00000 0.00141 0.00148 1.91951 A49 1.91214 0.00004 0.00000 0.00795 0.00798 1.92011 A50 1.92965 0.00000 0.00000 0.00169 0.00167 1.93132 D1 0.00001 0.00000 0.00000 -0.01160 -0.01164 -0.01164 D2 -2.89345 0.00001 0.00000 -0.00579 -0.00600 -2.89944 D3 2.89368 -0.00001 0.00000 -0.01430 -0.01419 2.87949 D4 0.00023 0.00000 0.00000 -0.00848 -0.00854 -0.00831 D5 -2.98669 0.00000 0.00000 0.01851 0.01813 -2.96856 D6 0.58076 -0.00001 0.00000 -0.03739 -0.03817 0.54259 D7 -1.15196 0.00001 0.00000 0.01377 0.01414 -1.13782 D8 -0.09395 -0.00001 0.00000 0.01654 0.01631 -0.07764 D9 -2.80969 -0.00002 0.00000 -0.03936 -0.03998 -2.84968 D10 1.74077 0.00000 0.00000 0.01180 0.01233 1.75310 D11 2.98731 0.00000 0.00000 0.01923 0.01939 3.00670 D12 -0.58186 0.00001 0.00000 -0.03198 -0.03128 -0.61315 D13 1.15216 0.00000 0.00000 0.01845 0.01823 1.17038 D14 0.09481 0.00001 0.00000 0.02544 0.02544 0.12025 D15 2.80882 0.00002 0.00000 -0.02577 -0.02523 2.78358 D16 -1.74035 0.00001 0.00000 0.02466 0.02427 -1.71607 D17 1.55893 0.00001 0.00000 0.13473 0.13478 1.69371 D18 -2.72462 0.00001 0.00000 0.13166 0.13222 -2.59240 D19 -0.54954 0.00001 0.00000 0.12845 0.12842 -0.42112 D20 -1.16920 0.00001 0.00000 0.08141 0.08101 -1.08819 D21 0.83043 0.00001 0.00000 0.07834 0.07845 0.90888 D22 3.00551 0.00001 0.00000 0.07513 0.07465 3.08016 D23 -2.96049 -0.00001 0.00000 0.08338 0.08274 -2.87775 D24 -0.96085 -0.00001 0.00000 0.08031 0.08017 -0.88068 D25 1.21422 -0.00001 0.00000 0.07710 0.07638 1.29060 D26 -3.03991 0.00000 0.00000 0.06210 0.06221 -2.97771 D27 0.99681 0.00000 0.00000 0.05814 0.05781 1.05463 D28 -1.00203 0.00004 0.00000 0.06946 0.06962 -0.93241 D29 -0.92562 -0.00001 0.00000 0.05473 0.05492 -0.87070 D30 3.11111 -0.00001 0.00000 0.05077 0.05052 -3.12156 D31 1.11226 0.00003 0.00000 0.06209 0.06233 1.17459 D32 1.11969 0.00000 0.00000 0.05103 0.05148 1.17117 D33 -1.12677 0.00000 0.00000 0.04707 0.04708 -1.07969 D34 -3.12561 0.00004 0.00000 0.05839 0.05889 -3.06672 D35 0.55207 -0.00001 0.00000 0.12322 0.12312 0.67520 D36 2.72713 -0.00001 0.00000 0.12529 0.12478 2.85191 D37 -1.55634 -0.00001 0.00000 0.12944 0.12945 -1.42689 D38 -3.00465 0.00000 0.00000 0.07217 0.07234 -2.93231 D39 -0.82960 0.00000 0.00000 0.07424 0.07400 -0.75560 D40 1.17012 0.00000 0.00000 0.07840 0.07867 1.24879 D41 -1.21299 0.00001 0.00000 0.08202 0.08260 -1.13039 D42 0.96206 0.00001 0.00000 0.08409 0.08425 1.04632 D43 2.96178 0.00001 0.00000 0.08824 0.08892 3.05070 D44 -0.99579 0.00000 0.00000 0.05421 0.05473 -0.94105 D45 3.04099 -0.00001 0.00000 0.04606 0.04570 3.08669 D46 1.00316 -0.00004 0.00000 0.04050 0.04046 1.04362 D47 -3.11020 0.00001 0.00000 0.05482 0.05523 -3.05497 D48 0.92658 0.00001 0.00000 0.04667 0.04620 0.97278 D49 -1.11126 -0.00002 0.00000 0.04111 0.04096 -1.07030 D50 1.12758 0.00001 0.00000 0.04492 0.04495 1.17253 D51 -1.11882 0.00000 0.00000 0.03677 0.03592 -1.08291 D52 3.12653 -0.00003 0.00000 0.03121 0.03068 -3.12598 D53 -0.00152 0.00000 0.00000 -0.15901 -0.15883 -0.16034 D54 -2.16898 0.00000 0.00000 -0.16564 -0.16514 -2.33413 D55 2.09559 0.00000 0.00000 -0.17135 -0.17143 1.92416 D56 -2.09883 0.00000 0.00000 -0.17183 -0.17160 -2.27043 D57 2.01689 0.00000 0.00000 -0.17846 -0.17792 1.83897 D58 -0.00172 0.00000 0.00000 -0.18417 -0.18421 -0.18593 D59 2.16590 0.00000 0.00000 -0.16660 -0.16694 1.99897 D60 -0.00157 0.00000 0.00000 -0.17324 -0.17325 -0.17482 D61 -2.02017 0.00000 0.00000 -0.17894 -0.17954 -2.19972 D62 -0.00060 0.00000 0.00000 -0.06595 -0.06608 -0.06668 D63 1.77221 0.00002 0.00000 -0.00030 -0.00098 1.77123 D64 -1.92045 0.00005 0.00000 -0.03655 -0.03672 -1.95717 D65 -1.77146 -0.00003 0.00000 -0.01486 -0.01425 -1.78571 D66 0.00134 -0.00001 0.00000 0.05080 0.05086 0.05220 D67 2.59187 0.00003 0.00000 0.01454 0.01511 2.60698 D68 1.91888 -0.00004 0.00000 -0.08442 -0.08427 1.83461 D69 -2.59150 -0.00002 0.00000 -0.01876 -0.01917 -2.61066 D70 -0.00097 0.00001 0.00000 -0.05502 -0.05491 -0.05589 D71 2.15795 -0.00001 0.00000 0.03937 0.03867 2.19662 D72 -2.47526 -0.00001 0.00000 0.00286 0.00310 -2.47216 D73 0.18419 0.00000 0.00000 0.06602 0.06636 0.25055 D74 -2.15729 0.00000 0.00000 0.01229 0.01296 -2.14433 D75 -0.18268 -0.00001 0.00000 0.02003 0.01998 -0.16270 D76 2.47464 0.00001 0.00000 -0.01495 -0.01522 2.45942 D77 -0.29570 0.00002 0.00000 -0.05251 -0.05256 -0.34826 D78 1.78950 -0.00004 0.00000 -0.05632 -0.05639 1.73311 D79 -2.37041 0.00000 0.00000 -0.05523 -0.05525 -2.42565 D80 0.29512 -0.00001 0.00000 0.01966 0.01961 0.31473 D81 -1.79008 0.00005 0.00000 0.02405 0.02406 -1.76602 D82 2.36969 0.00001 0.00000 0.01593 0.01582 2.38551 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.281717 0.001800 NO RMS Displacement 0.059694 0.001200 NO Predicted change in Energy=-3.745511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.899310 0.343688 0.072686 2 6 0 -1.959230 1.754665 0.063786 3 1 0 -2.346454 -0.209473 0.894723 4 1 0 -2.460894 2.280084 0.872160 5 6 0 -1.547603 -0.316570 -1.087470 6 1 0 -1.658166 -1.399059 -1.131004 7 6 0 -1.650485 2.413382 -1.113711 8 1 0 -1.814909 3.488194 -1.172208 9 6 0 -0.604013 0.295877 -2.098795 10 1 0 0.407370 -0.094931 -1.920435 11 1 0 -0.866631 -0.045626 -3.109831 12 6 0 -0.574119 1.852046 -2.021612 13 1 0 -0.645107 2.294705 -3.023246 14 1 0 0.396779 2.176348 -1.622806 15 6 0 -3.438662 0.342873 -2.308486 16 1 0 -3.118220 -0.358528 -3.065280 17 6 0 -3.397734 1.722952 -2.348285 18 1 0 -3.071869 2.334817 -3.179399 19 8 0 -4.476927 -0.054180 -1.469273 20 8 0 -4.465179 2.223314 -1.585488 21 6 0 -5.276998 1.105092 -1.265879 22 1 0 -6.158488 1.075861 -1.931621 23 1 0 -5.586578 1.154447 -0.217318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412276 0.000000 3 H 1.087047 2.167542 0.000000 4 H 2.168909 1.086831 2.492288 0.000000 5 C 1.380435 2.405169 2.139794 3.378885 0.000000 6 H 2.131710 3.385873 2.447942 4.265341 1.088991 7 C 2.398559 1.384099 3.376026 2.149004 2.732016 8 H 3.383016 2.133924 4.269366 2.460948 3.815083 9 C 2.528915 2.939631 3.500376 4.026370 1.512691 10 H 3.079885 3.599851 3.939769 4.654699 2.136556 11 H 3.368442 3.808761 4.272373 4.879226 2.151064 12 C 2.901268 2.505374 3.986984 3.480955 2.554054 13 H 3.868370 3.398283 4.951360 4.297846 3.373498 14 H 3.391955 2.928000 4.422151 3.794985 3.206532 15 C 2.835416 3.132020 3.429074 3.850367 2.345602 16 H 3.438848 3.949670 4.037259 4.785163 2.525932 17 C 3.163660 2.808627 3.918744 3.399901 3.028579 18 H 3.989429 3.477469 4.857788 4.097733 3.705321 19 O 3.029858 3.458466 3.186142 3.872400 2.965731 20 O 3.586951 3.036366 4.069263 3.171816 3.900165 21 C 3.712178 3.632842 3.870965 3.725890 3.995165 22 H 4.763814 4.698531 4.916494 4.794115 4.889961 23 H 3.786473 3.687402 3.687183 3.496272 4.385701 6 7 8 9 10 6 H 0.000000 7 C 3.812488 0.000000 8 H 4.889939 1.088888 0.000000 9 C 2.218258 2.559163 3.537756 0.000000 10 H 2.567175 3.343232 4.282190 1.098835 0.000000 11 H 2.524691 3.262765 4.140228 1.098993 1.743608 12 C 3.540908 1.515897 2.222166 1.558369 2.182723 13 H 4.272091 2.161294 2.493831 2.202637 2.834477 14 H 4.153096 2.122887 2.610659 2.182733 2.290722 15 C 2.755169 2.985309 3.717626 2.842783 3.890272 16 H 2.637402 3.694097 4.481028 2.771926 3.716172 17 C 3.775556 2.248053 2.646615 3.147008 4.238698 18 H 4.487350 2.508699 2.634207 3.378652 4.426484 19 O 3.141423 3.768827 4.441058 3.939327 4.905258 20 O 4.605157 2.860280 2.965578 4.345929 5.406309 21 C 4.402830 3.858287 4.204047 4.815119 5.846412 22 H 5.197992 4.772843 5.026205 5.611463 6.669435 23 H 4.773640 4.228625 4.536924 5.394724 6.355231 11 12 13 14 15 11 H 0.000000 12 C 2.207021 0.000000 13 H 2.352385 1.097386 0.000000 14 H 2.957130 1.098573 1.749505 0.000000 15 C 2.721842 3.250462 3.482022 4.306089 0.000000 16 H 2.273663 3.528219 3.627355 4.567445 1.080455 17 C 3.180298 2.845378 2.891267 3.889758 1.381259 18 H 3.245677 2.795047 2.432112 3.805209 2.204737 19 O 3.965569 4.378434 4.755516 5.362074 1.392811 20 O 4.518988 3.932987 4.082303 4.862328 2.261089 21 C 4.916874 4.821425 5.094893 5.785044 2.246662 22 H 5.536214 5.638771 5.751052 6.654169 2.841963 23 H 5.664336 5.372789 5.795822 6.230589 3.105669 16 17 18 19 20 16 H 0.000000 17 C 2.219182 0.000000 18 H 2.696159 1.082274 0.000000 19 O 2.118006 2.257325 3.256689 0.000000 20 O 3.266495 1.404159 2.119976 2.280488 0.000000 21 C 3.168651 2.254992 3.168024 1.423164 1.418316 22 H 3.547659 2.866025 3.559373 2.078078 2.074548 23 H 4.061129 3.107291 4.060906 2.063854 2.066858 21 22 23 21 C 0.000000 22 H 1.105030 0.000000 23 H 1.094420 1.808892 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 -0.832579 0.776402 1.430515 2 6 0 -0.749885 -0.632124 1.491677 3 1 0 -0.411644 1.376275 2.233408 4 1 0 -0.256880 -1.109142 2.334648 5 6 0 -1.170484 1.373590 0.232689 6 1 0 -1.076395 2.454423 0.138622 7 6 0 -1.023345 -1.352280 0.341753 8 1 0 -0.840533 -2.425709 0.339086 9 6 0 -2.082785 0.696887 -0.766318 10 1 0 -3.103808 1.078606 -0.627611 11 1 0 -1.804588 0.993422 -1.787326 12 6 0 -2.089346 -0.853998 -0.613914 13 1 0 -1.990345 -1.343396 -1.591126 14 1 0 -3.063051 -1.175075 -0.219362 15 6 0 0.756018 0.688044 -0.916426 16 1 0 0.440274 1.346396 -1.712832 17 6 0 0.738050 -0.692839 -0.889656 18 1 0 0.439483 -1.349713 -1.696310 19 8 0 1.770011 1.142908 -0.076879 20 8 0 1.797192 -1.137411 -0.082045 21 6 0 2.584128 0.008640 0.198882 22 1 0 3.478765 0.020579 -0.449634 23 1 0 2.872464 0.015425 1.254615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9600654 1.0052861 0.9329373 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 650.0568623291 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 0.021098 -0.003226 -0.007280 Ang= 2.58 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) = -500.490216638 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.000304027 0.000793676 0.000474774 2 6 -0.000476130 -0.000772396 0.000015797 3 1 0.000224728 0.000018186 0.000208922 4 1 -0.000039743 -0.000107230 0.000049689 5 6 -0.000466539 -0.000683736 -0.000300393 6 1 0.000189670 -0.000039989 -0.000115660 7 6 0.001369128 0.000317732 0.000509429 8 1 -0.000098955 -0.000011227 -0.000326770 9 6 0.000725211 0.001090956 -0.000100672 10 1 0.000049321 0.000250631 0.000353771 11 1 0.000227046 0.000124015 -0.000130775 12 6 -0.000304251 -0.000862469 -0.000201292 13 1 -0.000196329 -0.000102805 -0.000220881 14 1 0.000220094 -0.000221108 -0.000211900 15 6 -0.001297565 -0.001327405 0.003875663 16 1 -0.000677681 -0.000156848 -0.000028598 17 6 -0.004309220 0.001847629 0.002125711 18 1 -0.000508157 0.000369058 0.000338133 19 8 -0.000679190 -0.000967296 -0.002084992 20 8 0.001884156 0.001216804 -0.001803094 21 6 0.003101087 -0.000767443 -0.002035794 22 1 0.000115211 -0.000150596 0.000237853 23 1 0.000644082 0.000141860 -0.000628921 ------------------------------------------------------------------- Cartesian Forces: Max 0.004309220 RMS 0.001099657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004175267 RMS 0.000655347 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00055 0.00226 0.00410 0.00498 Eigenvalues --- 0.01343 0.01459 0.01499 0.01620 0.02296 Eigenvalues --- 0.02370 0.02528 0.02879 0.03201 0.03489 Eigenvalues --- 0.03603 0.04078 0.04362 0.04639 0.05179 Eigenvalues --- 0.05183 0.05472 0.07125 0.07195 0.07503 Eigenvalues --- 0.07515 0.07949 0.08522 0.09121 0.09424 Eigenvalues --- 0.09631 0.10235 0.10657 0.10960 0.11802 Eigenvalues --- 0.11862 0.12609 0.14545 0.18517 0.18959 Eigenvalues --- 0.23040 0.25493 0.25728 0.25830 0.28627 Eigenvalues --- 0.29032 0.29881 0.30410 0.31505 0.31906 Eigenvalues --- 0.31955 0.32773 0.33995 0.35270 0.35272 Eigenvalues --- 0.35971 0.36064 0.37872 0.38792 0.39262 Eigenvalues --- 0.41503 0.41547 0.43832 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D76 1 0.56555 0.56327 0.17283 -0.17123 0.15780 D72 R18 D6 D65 D12 1 -0.15419 -0.12196 -0.11841 0.11768 0.11495 RFO step: Lambda0=7.512895675D-07 Lambda=-5.88268669D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03065774 RMS(Int)= 0.00062376 Iteration 2 RMS(Cart)= 0.00070619 RMS(Int)= 0.00023259 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66882 -0.00033 0.00000 -0.00204 -0.00181 2.66701 R2 2.05422 0.00006 0.00000 -0.00002 -0.00002 2.05420 R3 2.60864 0.00060 0.00000 0.00499 0.00511 2.61375 R4 2.05381 0.00000 0.00000 0.00048 0.00048 2.05429 R5 2.61557 0.00051 0.00000 -0.00267 -0.00257 2.61300 R6 2.05789 0.00003 0.00000 0.00014 0.00014 2.05803 R7 2.85857 0.00065 0.00000 0.00425 0.00418 2.86275 R8 4.43255 0.00065 0.00000 -0.07371 -0.07376 4.35879 R9 2.05770 0.00002 0.00000 -0.00016 -0.00016 2.05754 R10 2.86463 0.00018 0.00000 -0.00202 -0.00208 2.86255 R11 4.24821 0.00067 0.00000 0.08871 0.08872 4.33693 R12 2.07650 0.00001 0.00000 -0.00043 -0.00043 2.07606 R13 2.07680 0.00003 0.00000 -0.00051 -0.00051 2.07628 R14 2.94489 -0.00125 0.00000 -0.00237 -0.00254 2.94235 R15 2.07376 0.00017 0.00000 0.00104 0.00104 2.07480 R16 2.07600 0.00005 0.00000 0.00060 0.00060 2.07660 R17 2.04176 -0.00008 0.00000 0.00178 0.00178 2.04354 R18 2.61020 0.00230 0.00000 0.00506 0.00504 2.61524 R19 2.63203 -0.00295 0.00000 -0.00066 -0.00064 2.63139 R20 2.04520 -0.00020 0.00000 -0.00157 -0.00157 2.04363 R21 2.65348 -0.00418 0.00000 -0.02100 -0.02100 2.63248 R22 2.68939 -0.00133 0.00000 -0.00579 -0.00581 2.68358 R23 2.68023 -0.00042 0.00000 0.00466 0.00460 2.68483 R24 2.08820 -0.00023 0.00000 -0.00092 -0.00092 2.08728 R25 2.06815 -0.00078 0.00000 -0.00183 -0.00183 2.06632 A1 2.08945 -0.00001 0.00000 0.00056 0.00064 2.09009 A2 2.07530 -0.00008 0.00000 -0.00481 -0.00492 2.07037 A3 2.09088 0.00012 0.00000 0.00363 0.00368 2.09456 A4 2.09196 -0.00012 0.00000 -0.00186 -0.00179 2.09017 A5 2.06165 0.00007 0.00000 0.00618 0.00602 2.06767 A6 2.10093 0.00011 0.00000 -0.00232 -0.00225 2.09868 A7 2.07507 0.00026 0.00000 0.00086 0.00070 2.07577 A8 2.12604 -0.00030 0.00000 -0.01139 -0.01213 2.11392 A9 1.66857 0.00009 0.00000 0.02251 0.02271 1.69127 A10 2.02535 -0.00004 0.00000 -0.00376 -0.00382 2.02153 A11 1.74853 -0.00009 0.00000 -0.00367 -0.00361 1.74492 A12 1.61186 0.00023 0.00000 0.01999 0.02000 1.63186 A13 2.07349 0.00026 0.00000 0.00444 0.00437 2.07786 A14 2.08481 -0.00012 0.00000 0.01365 0.01293 2.09774 A15 1.71900 0.00007 0.00000 -0.01710 -0.01694 1.70206 A16 2.02701 -0.00011 0.00000 -0.00019 -0.00028 2.02674 A17 1.72773 -0.00035 0.00000 0.00214 0.00215 1.72988 A18 1.68025 0.00021 0.00000 -0.02339 -0.02327 1.65698 A19 1.89824 0.00000 0.00000 -0.00711 -0.00683 1.89141 A20 1.91791 0.00005 0.00000 0.00134 0.00162 1.91953 A21 1.96401 0.00020 0.00000 0.00473 0.00383 1.96783 A22 1.83253 0.00011 0.00000 0.00424 0.00410 1.83663 A23 1.90653 -0.00019 0.00000 -0.00072 -0.00038 1.90614 A24 1.93955 -0.00017 0.00000 -0.00270 -0.00250 1.93705 A25 1.96689 0.00024 0.00000 0.00362 0.00270 1.96959 A26 1.92982 0.00002 0.00000 -0.00320 -0.00288 1.92694 A27 1.87632 0.00008 0.00000 0.00445 0.00471 1.88104 A28 1.93516 -0.00010 0.00000 0.00051 0.00076 1.93592 A29 1.90680 -0.00032 0.00000 -0.00283 -0.00253 1.90427 A30 1.84361 0.00008 0.00000 -0.00288 -0.00302 1.84058 A31 1.51377 0.00008 0.00000 0.02533 0.02580 1.53957 A32 1.84628 -0.00018 0.00000 0.02024 0.01992 1.86620 A33 1.77950 0.00071 0.00000 0.01388 0.01409 1.79359 A34 2.23909 -0.00014 0.00000 -0.01651 -0.01725 2.22184 A35 2.04661 -0.00065 0.00000 -0.01151 -0.01230 2.03431 A36 1.90105 0.00050 0.00000 -0.00069 -0.00134 1.89971 A37 1.89027 -0.00042 0.00000 -0.01990 -0.02020 1.87007 A38 1.58488 -0.00006 0.00000 -0.03016 -0.02992 1.55496 A39 1.75491 0.00041 0.00000 0.01644 0.01662 1.77153 A40 2.20920 0.00011 0.00000 0.01159 0.01090 2.22011 A41 1.89427 0.00073 0.00000 0.00853 0.00850 1.90277 A42 2.03153 -0.00084 0.00000 0.00117 0.00109 2.03263 A43 1.84728 -0.00208 0.00000 -0.00034 -0.00057 1.84671 A44 1.85105 -0.00198 0.00000 -0.00541 -0.00563 1.84542 A45 1.86318 0.00279 0.00000 0.00941 0.00923 1.87241 A46 1.91857 -0.00054 0.00000 -0.00080 -0.00081 1.91775 A47 1.90995 -0.00092 0.00000 0.00209 0.00220 1.91215 A48 1.91951 -0.00039 0.00000 -0.00109 -0.00108 1.91843 A49 1.92011 -0.00108 0.00000 -0.00873 -0.00868 1.91144 A50 1.93132 0.00021 0.00000 -0.00056 -0.00058 1.93074 D1 -0.01164 -0.00005 0.00000 0.00185 0.00183 -0.00981 D2 -2.89944 -0.00031 0.00000 -0.00652 -0.00662 -2.90606 D3 2.87949 0.00011 0.00000 -0.00037 -0.00032 2.87917 D4 -0.00831 -0.00015 0.00000 -0.00874 -0.00877 -0.01709 D5 -2.96856 -0.00019 0.00000 -0.01586 -0.01603 -2.98459 D6 0.54259 0.00009 0.00000 0.02965 0.02939 0.57198 D7 -1.13782 -0.00018 0.00000 -0.00650 -0.00640 -1.14422 D8 -0.07764 -0.00005 0.00000 -0.01854 -0.01863 -0.09627 D9 -2.84968 0.00023 0.00000 0.02698 0.02679 -2.82289 D10 1.75310 -0.00004 0.00000 -0.00917 -0.00901 1.74409 D11 3.00670 0.00016 0.00000 -0.01446 -0.01442 2.99228 D12 -0.61315 0.00019 0.00000 0.02640 0.02662 -0.58653 D13 1.17038 0.00045 0.00000 -0.00790 -0.00791 1.16247 D14 0.12025 -0.00007 0.00000 -0.02296 -0.02299 0.09726 D15 2.78358 -0.00004 0.00000 0.01790 0.01805 2.80163 D16 -1.71607 0.00022 0.00000 -0.01640 -0.01648 -1.73255 D17 1.69371 -0.00027 0.00000 -0.07293 -0.07287 1.62084 D18 -2.59240 -0.00012 0.00000 -0.07108 -0.07089 -2.66329 D19 -0.42112 -0.00016 0.00000 -0.07017 -0.07014 -0.49126 D20 -1.08819 -0.00006 0.00000 -0.02961 -0.02976 -1.11795 D21 0.90888 0.00009 0.00000 -0.02776 -0.02778 0.88110 D22 3.08016 0.00005 0.00000 -0.02685 -0.02703 3.05313 D23 -2.87775 -0.00007 0.00000 -0.03511 -0.03529 -2.91304 D24 -0.88068 0.00008 0.00000 -0.03326 -0.03331 -0.91399 D25 1.29060 0.00004 0.00000 -0.03235 -0.03256 1.25804 D26 -2.97771 -0.00010 0.00000 -0.03440 -0.03426 -3.01196 D27 1.05463 0.00006 0.00000 -0.02823 -0.02838 1.02624 D28 -0.93241 -0.00071 0.00000 -0.04027 -0.04023 -0.97265 D29 -0.87070 0.00018 0.00000 -0.02830 -0.02818 -0.89888 D30 -3.12156 0.00033 0.00000 -0.02213 -0.02230 3.13933 D31 1.17459 -0.00044 0.00000 -0.03417 -0.03415 1.14044 D32 1.17117 0.00017 0.00000 -0.02821 -0.02812 1.14305 D33 -1.07969 0.00032 0.00000 -0.02205 -0.02224 -1.10193 D34 -3.06672 -0.00045 0.00000 -0.03409 -0.03409 -3.10082 D35 0.67520 -0.00013 0.00000 -0.06836 -0.06838 0.60682 D36 2.85191 -0.00008 0.00000 -0.06744 -0.06759 2.78432 D37 -1.42689 0.00007 0.00000 -0.07004 -0.07006 -1.49695 D38 -2.93231 -0.00001 0.00000 -0.02746 -0.02739 -2.95971 D39 -0.75560 0.00005 0.00000 -0.02653 -0.02660 -0.78220 D40 1.24879 0.00019 0.00000 -0.02914 -0.02907 1.21971 D41 -1.13039 -0.00031 0.00000 -0.03746 -0.03725 -1.16765 D42 1.04632 -0.00026 0.00000 -0.03654 -0.03646 1.00986 D43 3.05070 -0.00011 0.00000 -0.03914 -0.03893 3.01177 D44 -0.94105 -0.00010 0.00000 -0.02719 -0.02687 -0.96792 D45 3.08669 -0.00007 0.00000 -0.02089 -0.02115 3.06554 D46 1.04362 0.00075 0.00000 -0.01738 -0.01738 1.02624 D47 -3.05497 -0.00029 0.00000 -0.02772 -0.02741 -3.08238 D48 0.97278 -0.00027 0.00000 -0.02142 -0.02169 0.95109 D49 -1.07030 0.00056 0.00000 -0.01791 -0.01792 -1.08821 D50 1.17253 -0.00016 0.00000 -0.02244 -0.02216 1.15037 D51 -1.08291 -0.00013 0.00000 -0.01613 -0.01644 -1.09935 D52 -3.12598 0.00069 0.00000 -0.01263 -0.01267 -3.13865 D53 -0.16034 0.00014 0.00000 0.08362 0.08366 -0.07668 D54 -2.33413 0.00001 0.00000 0.08472 0.08485 -2.24928 D55 1.92416 0.00017 0.00000 0.08961 0.08959 2.01375 D56 -2.27043 0.00014 0.00000 0.09002 0.09007 -2.18036 D57 1.83897 0.00002 0.00000 0.09112 0.09126 1.93023 D58 -0.18593 0.00018 0.00000 0.09601 0.09600 -0.08993 D59 1.99897 0.00022 0.00000 0.08684 0.08674 2.08571 D60 -0.17482 0.00010 0.00000 0.08794 0.08793 -0.08689 D61 -2.19972 0.00025 0.00000 0.09283 0.09267 -2.10705 D62 -0.06668 0.00003 0.00000 0.03265 0.03255 -0.03412 D63 1.77123 -0.00034 0.00000 -0.01914 -0.01950 1.75173 D64 -1.95717 -0.00058 0.00000 0.01902 0.01904 -1.93813 D65 -1.78571 0.00014 0.00000 -0.01155 -0.01120 -1.79691 D66 0.05220 -0.00023 0.00000 -0.06334 -0.06325 -0.01105 D67 2.60698 -0.00047 0.00000 -0.02518 -0.02471 2.58227 D68 1.83461 0.00096 0.00000 0.05743 0.05739 1.89200 D69 -2.61066 0.00059 0.00000 0.00563 0.00534 -2.60532 D70 -0.05589 0.00035 0.00000 0.04380 0.04388 -0.01201 D71 2.19662 -0.00020 0.00000 -0.02039 -0.02045 2.17617 D72 -2.47216 0.00011 0.00000 0.01331 0.01347 -2.45869 D73 0.25055 -0.00050 0.00000 -0.04902 -0.04878 0.20177 D74 -2.14433 -0.00015 0.00000 -0.00817 -0.00800 -2.15233 D75 -0.16270 -0.00018 0.00000 -0.01996 -0.01995 -0.18265 D76 2.45942 -0.00010 0.00000 0.01745 0.01731 2.47674 D77 -0.34826 -0.00018 0.00000 0.03473 0.03478 -0.31348 D78 1.73311 0.00069 0.00000 0.03848 0.03845 1.77156 D79 -2.42565 0.00001 0.00000 0.03863 0.03864 -2.38702 D80 0.31473 0.00046 0.00000 -0.00864 -0.00875 0.30598 D81 -1.76602 -0.00032 0.00000 -0.01259 -0.01260 -1.77863 D82 2.38551 0.00039 0.00000 -0.00543 -0.00553 2.37998 Item Value Threshold Converged? Maximum Force 0.004175 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.143297 0.001800 NO RMS Displacement 0.030662 0.001200 NO Predicted change in Energy=-3.437194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.907330 0.351631 0.077614 2 6 0 -1.935582 1.762661 0.073327 3 1 0 -2.360619 -0.194515 0.900963 4 1 0 -2.418503 2.295142 0.888803 5 6 0 -1.580126 -0.308110 -1.093177 6 1 0 -1.699493 -1.389620 -1.139540 7 6 0 -1.614452 2.424794 -1.097325 8 1 0 -1.767717 3.501210 -1.155063 9 6 0 -0.600998 0.290755 -2.081915 10 1 0 0.402531 -0.091543 -1.850161 11 1 0 -0.821300 -0.072340 -3.095235 12 6 0 -0.578806 1.847050 -2.039799 13 1 0 -0.700025 2.268241 -3.046459 14 1 0 0.410090 2.183582 -1.698635 15 6 0 -3.427151 0.350213 -2.307828 16 1 0 -3.110163 -0.324355 -3.091341 17 6 0 -3.417572 1.733785 -2.337605 18 1 0 -3.082276 2.368096 -3.146765 19 8 0 -4.486959 -0.075206 -1.511080 20 8 0 -4.479825 2.211700 -1.573539 21 6 0 -5.282968 1.077542 -1.278271 22 1 0 -6.168802 1.061748 -1.937863 23 1 0 -5.585379 1.107520 -0.227899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411319 0.000000 3 H 1.087037 2.167067 0.000000 4 H 2.167155 1.087084 2.490360 0.000000 5 C 1.383139 2.403158 2.144450 3.377580 0.000000 6 H 2.134623 3.385803 2.455405 4.267157 1.089065 7 C 2.400888 1.382740 3.377973 2.146628 2.733122 8 H 3.385090 2.135339 4.270499 2.460795 3.814439 9 C 2.524634 2.931329 3.497044 4.018216 1.514904 10 H 3.041083 3.550303 3.900550 4.599612 2.133273 11 H 3.380264 3.827353 4.284160 4.901896 2.153982 12 C 2.912850 2.512620 3.998866 3.487403 2.558016 13 H 3.858862 3.393416 4.940130 4.294202 3.350742 14 H 3.446961 2.969713 4.482196 3.835130 3.245930 15 C 2.828462 3.144787 3.424991 3.875381 2.306571 16 H 3.456304 3.968677 4.064131 4.814738 2.516732 17 C 3.166144 2.830145 3.914565 3.423883 3.015650 18 H 3.980358 3.471376 4.844778 4.090443 3.692663 19 O 3.059514 3.521026 3.217687 3.956829 2.945941 20 O 3.578253 3.063817 4.050193 3.212341 3.871491 21 C 3.709488 3.674398 3.860999 3.792614 3.957946 22 H 4.767238 4.738810 4.913185 4.855517 4.862711 23 H 3.767327 3.720344 3.656324 3.561821 4.335293 6 7 8 9 10 6 H 0.000000 7 C 3.815596 0.000000 8 H 4.891331 1.088805 0.000000 9 C 2.217752 2.559419 3.539394 0.000000 10 H 2.570699 3.311636 4.254529 1.098605 0.000000 11 H 2.516186 3.294906 4.174953 1.098721 1.745950 12 C 3.541531 1.514796 2.220926 1.557023 2.181084 13 H 4.244435 2.158659 2.497511 2.202408 2.866241 14 H 4.186968 2.125682 2.602779 2.179907 2.280178 15 C 2.716012 3.009167 3.743177 2.835792 3.882149 16 H 2.633307 3.710939 4.492915 2.773664 3.732794 17 C 3.760694 2.295002 2.691509 3.175028 4.261762 18 H 4.479004 2.521493 2.641759 3.406756 4.458126 19 O 3.104142 3.830469 4.506859 3.944676 4.901261 20 O 4.570351 2.912482 3.032076 4.358184 5.405446 21 C 4.352865 3.912268 4.271574 4.815155 5.832557 22 H 5.159579 4.827682 5.092475 5.622777 6.672346 23 H 4.708174 4.273099 4.600427 5.380384 6.318588 11 12 13 14 15 11 H 0.000000 12 C 2.203816 0.000000 13 H 2.344228 1.097934 0.000000 14 H 2.925063 1.098891 1.748185 0.000000 15 C 2.754817 3.228844 3.414912 4.296135 0.000000 16 H 2.302699 3.496928 3.540104 4.541097 1.081395 17 C 3.252186 2.856591 2.858877 3.906610 1.383925 18 H 3.327219 2.786435 2.386451 3.785200 2.212376 19 O 3.993320 4.387285 4.710626 5.396145 1.392473 20 O 4.573532 3.945670 4.057040 4.891595 2.261070 21 C 4.952784 4.827132 5.054465 5.814718 2.243447 22 H 5.587615 5.645808 5.708952 6.678141 2.856538 23 H 5.684199 5.375467 5.758318 6.266308 3.091531 16 17 18 19 20 16 H 0.000000 17 C 2.213268 0.000000 18 H 2.693166 1.081441 0.000000 19 O 2.110655 2.258136 3.258577 0.000000 20 O 3.257494 1.393047 2.110129 2.287770 0.000000 21 C 3.158104 2.243334 3.162254 1.420091 1.420753 22 H 3.550643 2.860191 3.562954 2.074464 2.075516 23 H 4.046758 3.089086 4.046524 2.062018 2.062089 21 22 23 21 C 0.000000 22 H 1.104542 0.000000 23 H 1.093449 1.807333 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 -0.827080 0.732444 1.454789 2 6 0 -0.793585 -0.678309 1.476630 3 1 0 -0.398385 1.295080 2.280205 4 1 0 -0.331128 -1.194138 2.314368 5 6 0 -1.124661 1.369806 0.263870 6 1 0 -1.008012 2.450799 0.201340 7 6 0 -1.080285 -1.362571 0.309772 8 1 0 -0.921586 -2.439206 0.275575 9 6 0 -2.074297 0.749334 -0.740192 10 1 0 -3.085154 1.131566 -0.542706 11 1 0 -1.827788 1.095174 -1.753511 12 6 0 -2.091962 -0.806038 -0.670732 13 1 0 -1.941826 -1.244642 -1.665993 14 1 0 -3.088555 -1.140500 -0.350577 15 6 0 0.757161 0.697518 -0.888106 16 1 0 0.459186 1.356665 -1.691941 17 6 0 0.753434 -0.686393 -0.893262 18 1 0 0.442621 -1.336438 -1.699706 19 8 0 1.793309 1.141474 -0.070622 20 8 0 1.796205 -1.146192 -0.092142 21 6 0 2.586871 -0.003634 0.204415 22 1 0 3.490285 0.004031 -0.431035 23 1 0 2.860655 -0.013593 1.262986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546168 1.0000930 0.9282310 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 649.3138828665 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.014163 0.002655 0.005534 Ang= -1.77 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) = -500.490537129 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 0.000131668 -0.000186713 -0.000336636 2 6 -0.000020243 0.000058063 0.000141074 3 1 0.000034284 -0.000027391 0.000024686 4 1 0.000044995 0.000005883 0.000002232 5 6 0.000072217 0.000170950 0.000227073 6 1 -0.000162354 0.000045205 -0.000083038 7 6 0.000012785 -0.000067332 -0.000119612 8 1 0.000089338 0.000012950 0.000018763 9 6 -0.000165211 -0.000099759 0.000026530 10 1 -0.000006509 0.000016767 0.000138298 11 1 0.000157366 -0.000075385 0.000009005 12 6 0.000144342 0.000094882 0.000114531 13 1 -0.000151375 -0.000007033 0.000019041 14 1 0.000000848 0.000083730 -0.000164039 15 6 -0.000364127 0.000417279 -0.000186009 16 1 0.000100238 -0.000031717 0.000083015 17 6 0.000646749 -0.000370761 0.000117489 18 1 -0.000103221 -0.000020388 -0.000060556 19 8 0.000204150 -0.000164935 -0.000098636 20 8 -0.000562875 -0.000205520 -0.000050322 21 6 -0.000029535 0.000354798 0.000165658 22 1 -0.000010500 0.000096836 -0.000004520 23 1 -0.000063031 -0.000100408 0.000015973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646749 RMS 0.000174144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399307 RMS 0.000073439 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00030 0.00309 0.00430 0.00498 Eigenvalues --- 0.01344 0.01460 0.01499 0.01620 0.02297 Eigenvalues --- 0.02373 0.02528 0.02879 0.03201 0.03502 Eigenvalues --- 0.03609 0.04079 0.04362 0.04643 0.05183 Eigenvalues --- 0.05189 0.05477 0.07125 0.07199 0.07503 Eigenvalues --- 0.07517 0.07949 0.08524 0.09136 0.09444 Eigenvalues --- 0.09632 0.10240 0.10658 0.10961 0.11806 Eigenvalues --- 0.11867 0.12626 0.14560 0.18582 0.18974 Eigenvalues --- 0.23094 0.25510 0.25774 0.25876 0.28655 Eigenvalues --- 0.29125 0.29884 0.30414 0.31509 0.31910 Eigenvalues --- 0.31987 0.32773 0.33998 0.35270 0.35273 Eigenvalues --- 0.35972 0.36065 0.37923 0.38792 0.39285 Eigenvalues --- 0.41528 0.41575 0.43844 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56667 0.56237 -0.17244 0.17100 0.15675 D72 R18 D6 D12 D65 1 -0.15504 -0.12213 -0.11712 0.11634 0.11435 RFO step: Lambda0=2.361719285D-07 Lambda=-1.92135178D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05061136 RMS(Int)= 0.00160942 Iteration 2 RMS(Cart)= 0.00200663 RMS(Int)= 0.00042068 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00042068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66701 0.00006 0.00000 0.00062 0.00048 2.66749 R2 2.05420 0.00002 0.00000 0.00046 0.00046 2.05466 R3 2.61375 -0.00031 0.00000 -0.00427 -0.00435 2.60940 R4 2.05429 -0.00001 0.00000 -0.00031 -0.00031 2.05398 R5 2.61300 0.00005 0.00000 0.00293 0.00288 2.61588 R6 2.05803 -0.00002 0.00000 -0.00074 -0.00074 2.05729 R7 2.86275 -0.00011 0.00000 -0.00252 -0.00243 2.86032 R8 4.35879 0.00008 0.00000 0.02408 0.02403 4.38282 R9 2.05754 0.00000 0.00000 0.00059 0.00059 2.05814 R10 2.86255 -0.00007 0.00000 0.00045 0.00056 2.86311 R11 4.33693 0.00010 0.00000 -0.02355 -0.02358 4.31335 R12 2.07606 0.00002 0.00000 0.00083 0.00083 2.07689 R13 2.07628 -0.00002 0.00000 -0.00138 -0.00138 2.07490 R14 2.94235 0.00007 0.00000 0.00236 0.00263 2.94497 R15 2.07480 0.00000 0.00000 0.00128 0.00128 2.07607 R16 2.07660 -0.00002 0.00000 -0.00108 -0.00108 2.07553 R17 2.04354 -0.00001 0.00000 -0.00091 -0.00091 2.04263 R18 2.61524 -0.00030 0.00000 -0.00268 -0.00300 2.61224 R19 2.63139 0.00000 0.00000 -0.00364 -0.00372 2.62768 R20 2.04363 0.00000 0.00000 0.00076 0.00076 2.04439 R21 2.63248 0.00040 0.00000 0.00613 0.00609 2.63857 R22 2.68358 0.00020 0.00000 0.00546 0.00561 2.68919 R23 2.68483 -0.00023 0.00000 -0.00490 -0.00474 2.68010 R24 2.08728 0.00001 0.00000 -0.00004 -0.00004 2.08724 R25 2.06632 0.00003 0.00000 0.00073 0.00073 2.06705 A1 2.09009 -0.00002 0.00000 -0.00031 -0.00005 2.09004 A2 2.07037 0.00006 0.00000 0.00029 -0.00028 2.07009 A3 2.09456 -0.00004 0.00000 0.00289 0.00312 2.09768 A4 2.09017 0.00004 0.00000 0.00074 0.00098 2.09115 A5 2.06767 -0.00008 0.00000 -0.00034 -0.00085 2.06682 A6 2.09868 0.00003 0.00000 -0.00276 -0.00253 2.09615 A7 2.07577 0.00000 0.00000 0.00406 0.00404 2.07982 A8 2.11392 0.00001 0.00000 -0.01096 -0.01163 2.10229 A9 1.69127 0.00006 0.00000 0.00455 0.00491 1.69618 A10 2.02153 -0.00001 0.00000 0.00530 0.00603 2.02756 A11 1.74492 -0.00006 0.00000 -0.01663 -0.01647 1.72845 A12 1.63186 0.00000 0.00000 0.01533 0.01480 1.64666 A13 2.07786 0.00001 0.00000 -0.00334 -0.00342 2.07444 A14 2.09774 0.00001 0.00000 0.01165 0.01107 2.10881 A15 1.70206 0.00001 0.00000 0.00384 0.00422 1.70629 A16 2.02674 -0.00004 0.00000 -0.00770 -0.00700 2.01973 A17 1.72988 0.00003 0.00000 0.01111 0.01125 1.74113 A18 1.65698 -0.00001 0.00000 -0.01627 -0.01688 1.64010 A19 1.89141 -0.00003 0.00000 -0.01022 -0.00955 1.88186 A20 1.91953 -0.00001 0.00000 0.00587 0.00663 1.92616 A21 1.96783 0.00003 0.00000 0.00425 0.00194 1.96977 A22 1.83663 -0.00001 0.00000 0.00188 0.00155 1.83818 A23 1.90614 0.00002 0.00000 -0.00205 -0.00133 1.90481 A24 1.93705 0.00000 0.00000 -0.00029 0.00033 1.93738 A25 1.96959 -0.00007 0.00000 -0.00042 -0.00268 1.96691 A26 1.92694 -0.00001 0.00000 -0.00861 -0.00789 1.91905 A27 1.88104 0.00002 0.00000 0.00848 0.00915 1.89019 A28 1.93592 0.00003 0.00000 0.00060 0.00119 1.93711 A29 1.90427 0.00006 0.00000 0.00328 0.00398 1.90825 A30 1.84058 -0.00002 0.00000 -0.00307 -0.00339 1.83719 A31 1.53957 -0.00005 0.00000 -0.00368 -0.00331 1.53626 A32 1.86620 -0.00002 0.00000 -0.00724 -0.00797 1.85823 A33 1.79359 0.00002 0.00000 -0.01604 -0.01562 1.77797 A34 2.22184 0.00003 0.00000 0.00621 0.00579 2.22763 A35 2.03431 -0.00005 0.00000 0.00007 -0.00008 2.03423 A36 1.89971 0.00005 0.00000 0.00727 0.00747 1.90718 A37 1.87007 0.00005 0.00000 0.00910 0.00833 1.87840 A38 1.55496 -0.00003 0.00000 -0.00170 -0.00129 1.55367 A39 1.77153 0.00013 0.00000 0.02771 0.02809 1.79963 A40 2.22011 0.00000 0.00000 -0.00649 -0.00692 2.21319 A41 1.90277 -0.00008 0.00000 -0.00624 -0.00620 1.89657 A42 2.03263 0.00001 0.00000 -0.00466 -0.00486 2.02777 A43 1.84671 0.00009 0.00000 0.00011 -0.00019 1.84652 A44 1.84542 0.00011 0.00000 0.00638 0.00617 1.85159 A45 1.87241 -0.00014 0.00000 0.00015 0.00012 1.87252 A46 1.91775 0.00008 0.00000 0.00016 0.00022 1.91798 A47 1.91215 0.00001 0.00000 -0.00298 -0.00303 1.90912 A48 1.91843 -0.00007 0.00000 -0.00168 -0.00161 1.91681 A49 1.91144 0.00016 0.00000 0.00639 0.00634 1.91778 A50 1.93074 -0.00003 0.00000 -0.00195 -0.00196 1.92879 D1 -0.00981 -0.00001 0.00000 0.01653 0.01653 0.00672 D2 -2.90606 0.00002 0.00000 0.02758 0.02754 -2.87853 D3 2.87917 0.00000 0.00000 0.02958 0.02959 2.90876 D4 -0.01709 0.00002 0.00000 0.04062 0.04060 0.02352 D5 -2.98459 0.00004 0.00000 0.00297 0.00285 -2.98173 D6 0.57198 0.00004 0.00000 0.00604 0.00562 0.57760 D7 -1.14422 0.00001 0.00000 -0.01270 -0.01243 -1.15664 D8 -0.09627 0.00004 0.00000 0.01557 0.01550 -0.08077 D9 -2.82289 0.00004 0.00000 0.01864 0.01827 -2.80462 D10 1.74409 0.00001 0.00000 -0.00010 0.00022 1.74432 D11 2.99228 -0.00002 0.00000 -0.00303 -0.00292 2.98936 D12 -0.58653 -0.00006 0.00000 -0.00344 -0.00304 -0.58956 D13 1.16247 -0.00006 0.00000 -0.01752 -0.01777 1.14470 D14 0.09726 0.00001 0.00000 0.00756 0.00761 0.10487 D15 2.80163 -0.00004 0.00000 0.00716 0.00750 2.80913 D16 -1.73255 -0.00004 0.00000 -0.00693 -0.00724 -1.73980 D17 1.62084 -0.00006 0.00000 -0.09901 -0.09908 1.52176 D18 -2.66329 -0.00008 0.00000 -0.09928 -0.09903 -2.76232 D19 -0.49126 -0.00007 0.00000 -0.09210 -0.09210 -0.58336 D20 -1.11795 -0.00006 0.00000 -0.09590 -0.09611 -1.21406 D21 0.88110 -0.00009 0.00000 -0.09618 -0.09606 0.78504 D22 3.05313 -0.00007 0.00000 -0.08900 -0.08912 2.96401 D23 -2.91304 0.00001 0.00000 -0.08594 -0.08625 -2.99929 D24 -0.91399 -0.00002 0.00000 -0.08621 -0.08620 -1.00019 D25 1.25804 -0.00001 0.00000 -0.07904 -0.07926 1.17877 D26 -3.01196 0.00000 0.00000 -0.04348 -0.04355 -3.05551 D27 1.02624 0.00000 0.00000 -0.04729 -0.04694 0.97931 D28 -0.97265 -0.00006 0.00000 -0.04556 -0.04553 -1.01818 D29 -0.89888 0.00000 0.00000 -0.04209 -0.04205 -0.94093 D30 3.13933 0.00000 0.00000 -0.04589 -0.04543 3.09389 D31 1.14044 -0.00006 0.00000 -0.04417 -0.04403 1.09641 D32 1.14305 -0.00002 0.00000 -0.03577 -0.03523 1.10782 D33 -1.10193 -0.00002 0.00000 -0.03958 -0.03862 -1.14055 D34 -3.10082 -0.00008 0.00000 -0.03785 -0.03721 -3.13803 D35 0.60682 0.00001 0.00000 -0.08424 -0.08419 0.52263 D36 2.78432 -0.00001 0.00000 -0.09040 -0.09062 2.69370 D37 -1.49695 -0.00004 0.00000 -0.09383 -0.09374 -1.59069 D38 -2.95971 -0.00002 0.00000 -0.08376 -0.08361 -3.04332 D39 -0.78220 -0.00005 0.00000 -0.08992 -0.09005 -0.87225 D40 1.21971 -0.00007 0.00000 -0.09335 -0.09317 1.12654 D41 -1.16765 0.00000 0.00000 -0.08122 -0.08096 -1.24860 D42 1.00986 -0.00002 0.00000 -0.08738 -0.08740 0.92246 D43 3.01177 -0.00004 0.00000 -0.09081 -0.09051 2.92126 D44 -0.96792 0.00001 0.00000 -0.04409 -0.04447 -1.01239 D45 3.06554 0.00001 0.00000 -0.03857 -0.03846 3.02708 D46 1.02624 0.00000 0.00000 -0.03578 -0.03573 0.99051 D47 -3.08238 -0.00001 0.00000 -0.04442 -0.04495 -3.12733 D48 0.95109 -0.00001 0.00000 -0.03890 -0.03894 0.91214 D49 -1.08821 -0.00003 0.00000 -0.03611 -0.03622 -1.12443 D50 1.15037 0.00002 0.00000 -0.03483 -0.03587 1.11450 D51 -1.09935 0.00002 0.00000 -0.02931 -0.02986 -1.12921 D52 -3.13865 0.00001 0.00000 -0.02652 -0.02713 3.11740 D53 -0.07668 0.00003 0.00000 0.12121 0.12117 0.04449 D54 -2.24928 0.00008 0.00000 0.13244 0.13266 -2.11662 D55 2.01375 0.00006 0.00000 0.13387 0.13373 2.14749 D56 -2.18036 0.00004 0.00000 0.13279 0.13290 -2.04747 D57 1.93023 0.00009 0.00000 0.14401 0.14438 2.07461 D58 -0.08993 0.00006 0.00000 0.14545 0.14546 0.05553 D59 2.08571 0.00004 0.00000 0.13188 0.13162 2.21733 D60 -0.08689 0.00009 0.00000 0.14311 0.14311 0.05622 D61 -2.10705 0.00006 0.00000 0.14454 0.14418 -1.96286 D62 -0.03412 0.00003 0.00000 0.05353 0.05353 0.01941 D63 1.75173 0.00003 0.00000 0.05581 0.05544 1.80717 D64 -1.93813 -0.00011 0.00000 0.02021 0.02004 -1.91809 D65 -1.79691 0.00010 0.00000 0.06165 0.06202 -1.73489 D66 -0.01105 0.00010 0.00000 0.06393 0.06393 0.05288 D67 2.58227 -0.00004 0.00000 0.02833 0.02853 2.61080 D68 1.89200 0.00006 0.00000 0.03493 0.03514 1.92714 D69 -2.60532 0.00006 0.00000 0.03721 0.03704 -2.56828 D70 -0.01201 -0.00008 0.00000 0.00161 0.00165 -0.01036 D71 2.17617 0.00003 0.00000 -0.02702 -0.02754 2.14863 D72 -2.45869 -0.00003 0.00000 -0.03955 -0.03943 -2.49812 D73 0.20177 0.00003 0.00000 -0.01421 -0.01415 0.18762 D74 -2.15233 -0.00002 0.00000 -0.01006 -0.00956 -2.16189 D75 -0.18265 0.00007 0.00000 0.01059 0.01053 -0.17213 D76 2.47674 -0.00006 0.00000 -0.02129 -0.02130 2.45543 D77 -0.31348 0.00004 0.00000 0.02145 0.02131 -0.29216 D78 1.77156 -0.00009 0.00000 0.01961 0.01957 1.79113 D79 -2.38702 -0.00007 0.00000 0.01537 0.01534 -2.37168 D80 0.30598 -0.00009 0.00000 -0.01948 -0.01936 0.28662 D81 -1.77863 -0.00006 0.00000 -0.01882 -0.01879 -1.79742 D82 2.37998 -0.00007 0.00000 -0.01944 -0.01942 2.36056 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.239784 0.001800 NO RMS Displacement 0.050611 0.001200 NO Predicted change in Energy=-1.315454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924928 0.351587 0.076427 2 6 0 -1.911075 1.763090 0.079450 3 1 0 -2.397397 -0.185094 0.895528 4 1 0 -2.366974 2.306231 0.903191 5 6 0 -1.598516 -0.310306 -1.090646 6 1 0 -1.750095 -1.386724 -1.150268 7 6 0 -1.597903 2.421384 -1.097309 8 1 0 -1.723873 3.502161 -1.144552 9 6 0 -0.578997 0.274145 -2.044602 10 1 0 0.415689 -0.065330 -1.723273 11 1 0 -0.715984 -0.141309 -3.051682 12 6 0 -0.601914 1.832089 -2.075187 13 1 0 -0.807412 2.202784 -3.088744 14 1 0 0.396193 2.215452 -1.823939 15 6 0 -3.425672 0.384405 -2.338832 16 1 0 -3.080812 -0.261632 -3.133867 17 6 0 -3.417000 1.766425 -2.310499 18 1 0 -3.102075 2.429042 -3.105576 19 8 0 -4.488809 -0.083674 -1.574535 20 8 0 -4.490761 2.204182 -1.532698 21 6 0 -5.286284 1.057559 -1.280067 22 1 0 -6.178922 1.070228 -1.930453 23 1 0 -5.579906 1.033281 -0.226657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411575 0.000000 3 H 1.087281 2.167468 0.000000 4 H 2.167851 1.086919 2.491523 0.000000 5 C 1.380835 2.401206 2.144475 3.378191 0.000000 6 H 2.134730 3.385181 2.459307 4.270264 1.088673 7 C 2.401804 1.384265 3.377028 2.146329 2.731698 8 H 3.384868 2.134852 4.267483 2.457047 3.814908 9 C 2.513223 2.915988 3.487383 4.001964 1.513616 10 H 2.981816 3.465078 3.845246 4.501759 2.125383 11 H 3.389625 3.854734 4.290633 4.935306 2.157102 12 C 2.927745 2.522127 4.014714 3.494421 2.559764 13 H 3.833286 3.383616 4.909627 4.287013 3.306639 14 H 3.531712 3.025063 4.578457 3.883371 3.300914 15 C 2.843727 3.169049 3.441331 3.914712 2.319287 16 H 3.466712 3.974065 4.087657 4.837491 2.524743 17 C 3.150470 2.824833 3.889296 3.423703 3.017903 18 H 3.978270 3.465020 4.831057 4.077458 3.718153 19 O 3.080359 3.576439 3.238132 4.043878 2.939269 20 O 3.550337 3.073819 3.998386 3.233332 3.857868 21 C 3.692856 3.706494 3.824012 3.853332 3.937838 22 H 4.758202 4.768049 4.884868 4.907972 4.857085 23 H 3.730339 3.753218 3.587771 3.635917 4.289892 6 7 8 9 10 6 H 0.000000 7 C 3.811516 0.000000 8 H 4.888959 1.089118 0.000000 9 C 2.220314 2.558548 3.541315 0.000000 10 H 2.600969 3.260389 4.199957 1.099044 0.000000 11 H 2.497163 3.341370 4.234130 1.097988 1.746748 12 C 3.540417 1.515093 2.216757 1.558412 2.181642 13 H 4.186993 2.153713 2.511606 2.205006 2.916304 14 H 4.246888 2.132327 2.571355 2.183657 2.283086 15 C 2.712405 3.005230 3.747376 2.863964 3.916278 16 H 2.640324 3.680376 4.468198 2.780762 3.775425 17 C 3.750608 2.282524 2.690519 3.217431 4.288318 18 H 4.495681 2.509129 2.626145 3.483556 4.528501 19 O 3.062433 3.854918 4.548402 3.954191 4.906787 20 O 4.533443 2.933491 3.080759 4.391923 5.409276 21 C 4.300698 3.936696 4.322640 4.832887 5.828363 22 H 5.124433 4.848246 5.136088 5.657379 6.694872 23 H 4.623519 4.305951 4.669785 5.374970 6.276461 11 12 13 14 15 11 H 0.000000 12 C 2.204735 0.000000 13 H 2.346168 1.098610 0.000000 14 H 2.880731 1.098322 1.746012 0.000000 15 C 2.850779 3.184165 3.274776 4.269017 0.000000 16 H 2.369314 3.413123 3.353167 4.465582 1.080913 17 C 3.388848 2.825667 2.757903 3.870246 1.382338 18 H 3.507569 2.769270 2.305852 3.731767 2.207522 19 O 4.052097 4.362195 4.590577 5.404759 1.390506 20 O 4.696551 3.944094 3.998543 4.895638 2.257400 21 C 5.046142 4.814087 4.964186 5.824694 2.244103 22 H 5.706897 5.630666 5.610476 6.674955 2.866620 23 H 5.746144 5.369875 5.686473 6.297825 3.085943 16 17 18 19 20 16 H 0.000000 17 C 2.214491 0.000000 18 H 2.690907 1.081845 0.000000 19 O 2.108469 2.261256 3.252823 0.000000 20 O 3.260665 1.396269 2.110203 2.288239 0.000000 21 C 3.168745 2.249111 3.159781 1.423057 1.418246 22 H 3.580550 2.873558 3.562903 2.077174 2.072184 23 H 4.046497 3.091611 4.046724 2.062730 2.064700 21 22 23 21 C 0.000000 22 H 1.104521 0.000000 23 H 1.093836 1.806408 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 -0.814868 0.704322 1.466811 2 6 0 -0.824219 -0.707222 1.467956 3 1 0 -0.369316 1.241595 2.300478 4 1 0 -0.391860 -1.249823 2.304641 5 6 0 -1.107729 1.366479 0.291020 6 1 0 -0.957903 2.443446 0.237153 7 6 0 -1.099258 -1.365190 0.281524 8 1 0 -0.968395 -2.445501 0.237025 9 6 0 -2.095811 0.779828 -0.694156 10 1 0 -3.100922 1.115738 -0.402928 11 1 0 -1.929562 1.196859 -1.696166 12 6 0 -2.066908 -0.777998 -0.725634 13 1 0 -1.829428 -1.146884 -1.732843 14 1 0 -3.070954 -1.164855 -0.505306 15 6 0 0.758850 0.679062 -0.901640 16 1 0 0.436269 1.324883 -1.706146 17 6 0 0.753811 -0.703010 -0.875009 18 1 0 0.465406 -1.365739 -1.679994 19 8 0 1.796684 1.149695 -0.104827 20 8 0 1.804799 -1.138188 -0.065310 21 6 0 2.588525 0.010702 0.212621 22 1 0 3.500597 0.001641 -0.410282 23 1 0 2.849842 0.034735 1.274512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527111 0.9975589 0.9265045 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 648.9673818215 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006376 0.001057 0.000686 Ang= -0.74 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) = -500.490506218 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 -0.000219848 0.000468521 0.001111758 2 6 -0.000068606 -0.000071809 -0.000625084 3 1 -0.000049575 0.000069351 -0.000056598 4 1 -0.000073533 0.000009396 0.000021224 5 6 -0.000356550 -0.000482584 -0.000925142 6 1 0.000335810 -0.000117431 0.000203330 7 6 0.000296899 0.000187383 0.000615083 8 1 -0.000248742 -0.000040357 -0.000098659 9 6 0.000550494 0.000337918 -0.000099772 10 1 0.000013366 0.000086069 -0.000132308 11 1 -0.000195229 0.000118988 -0.000081919 12 6 -0.000489383 -0.000437077 -0.000225625 13 1 0.000183025 -0.000074455 -0.000067187 14 1 0.000101173 -0.000164271 0.000252707 15 6 0.001452025 -0.001099908 0.000714869 16 1 -0.000290574 0.000099884 -0.000247309 17 6 -0.002368005 0.000959604 -0.000340199 18 1 0.000327468 0.000129724 0.000257830 19 8 -0.000992301 0.000522142 0.000037879 20 8 0.001819515 0.000677375 0.000170114 21 6 0.000083220 -0.001171699 -0.000484565 22 1 -0.000009448 -0.000346634 0.000035643 23 1 0.000198797 0.000339871 -0.000036069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002368005 RMS 0.000574655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001230554 RMS 0.000218030 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 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00028 0.00088 0.00339 0.00487 Eigenvalues --- 0.01345 0.01459 0.01499 0.01619 0.02296 Eigenvalues --- 0.02377 0.02529 0.02877 0.03199 0.03513 Eigenvalues --- 0.03613 0.04080 0.04362 0.04643 0.05182 Eigenvalues --- 0.05189 0.05478 0.07093 0.07199 0.07503 Eigenvalues --- 0.07508 0.07950 0.08524 0.09126 0.09460 Eigenvalues --- 0.09629 0.10228 0.10657 0.10966 0.11806 Eigenvalues --- 0.11868 0.12634 0.14565 0.18597 0.18977 Eigenvalues --- 0.23134 0.25513 0.25791 0.25886 0.28660 Eigenvalues --- 0.29195 0.29885 0.30415 0.31510 0.31908 Eigenvalues --- 0.31991 0.32766 0.33995 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.37943 0.38792 0.39295 Eigenvalues --- 0.41525 0.41590 0.43846 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56690 0.56156 -0.17323 0.17169 0.15396 D72 R18 D12 D6 D63 1 -0.15066 -0.12236 0.11747 -0.11629 -0.11393 RFO step: Lambda0=7.441668047D-07 Lambda=-1.65222383D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01672634 RMS(Int)= 0.00023326 Iteration 2 RMS(Cart)= 0.00027695 RMS(Int)= 0.00008694 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66749 -0.00011 0.00000 -0.00007 -0.00013 2.66736 R2 2.05466 -0.00005 0.00000 -0.00049 -0.00049 2.05417 R3 2.60940 0.00096 0.00000 0.00423 0.00419 2.61359 R4 2.05398 0.00005 0.00000 0.00029 0.00029 2.05427 R5 2.61588 -0.00029 0.00000 -0.00346 -0.00348 2.61240 R6 2.05729 0.00006 0.00000 0.00043 0.00043 2.05773 R7 2.86032 0.00034 0.00000 0.00209 0.00213 2.86245 R8 4.38282 -0.00014 0.00000 -0.04150 -0.04151 4.34131 R9 2.05814 -0.00001 0.00000 -0.00035 -0.00035 2.05778 R10 2.86311 0.00020 0.00000 -0.00125 -0.00121 2.86190 R11 4.31335 -0.00014 0.00000 0.04017 0.04015 4.35350 R12 2.07689 -0.00005 0.00000 -0.00066 -0.00066 2.07623 R13 2.07490 0.00005 0.00000 0.00048 0.00048 2.07537 R14 2.94497 -0.00035 0.00000 -0.00169 -0.00159 2.94338 R15 2.07607 0.00000 0.00000 -0.00038 -0.00038 2.07569 R16 2.07553 0.00009 0.00000 0.00081 0.00081 2.07634 R17 2.04263 0.00003 0.00000 0.00112 0.00112 2.04375 R18 2.61224 0.00082 0.00000 0.00232 0.00235 2.61459 R19 2.62768 0.00014 0.00000 0.00686 0.00692 2.63459 R20 2.04439 -0.00001 0.00000 -0.00082 -0.00082 2.04357 R21 2.63857 -0.00123 0.00000 -0.00755 -0.00756 2.63101 R22 2.68919 -0.00071 0.00000 -0.00706 -0.00708 2.68210 R23 2.68010 0.00080 0.00000 0.00531 0.00522 2.68531 R24 2.08724 -0.00002 0.00000 0.00063 0.00063 2.08787 R25 2.06705 -0.00010 0.00000 -0.00117 -0.00117 2.06588 A1 2.09004 0.00007 0.00000 0.00043 0.00043 2.09047 A2 2.07009 -0.00021 0.00000 -0.00195 -0.00198 2.06811 A3 2.09768 0.00013 0.00000 -0.00021 -0.00021 2.09747 A4 2.09115 -0.00011 0.00000 -0.00116 -0.00116 2.08999 A5 2.06682 0.00024 0.00000 0.00284 0.00283 2.06964 A6 2.09615 -0.00011 0.00000 0.00000 0.00000 2.09614 A7 2.07982 0.00002 0.00000 -0.00245 -0.00251 2.07731 A8 2.10229 -0.00008 0.00000 0.00121 0.00114 2.10343 A9 1.69618 -0.00013 0.00000 0.00431 0.00436 1.70054 A10 2.02756 0.00004 0.00000 -0.00327 -0.00322 2.02435 A11 1.72845 0.00014 0.00000 0.00566 0.00568 1.73413 A12 1.64666 0.00006 0.00000 0.00121 0.00115 1.64782 A13 2.07444 -0.00002 0.00000 0.00265 0.00256 2.07700 A14 2.10881 -0.00004 0.00000 -0.00054 -0.00060 2.10821 A15 1.70629 -0.00001 0.00000 -0.01037 -0.01032 1.69597 A16 2.01973 0.00011 0.00000 0.00361 0.00366 2.02340 A17 1.74113 -0.00014 0.00000 -0.00442 -0.00440 1.73674 A18 1.64010 0.00003 0.00000 0.00145 0.00136 1.64146 A19 1.88186 0.00010 0.00000 0.00298 0.00301 1.88487 A20 1.92616 0.00005 0.00000 -0.00273 -0.00270 1.92346 A21 1.96977 -0.00010 0.00000 -0.00050 -0.00059 1.96919 A22 1.83818 0.00003 0.00000 0.00078 0.00077 1.83895 A23 1.90481 -0.00007 0.00000 0.00049 0.00051 1.90532 A24 1.93738 0.00000 0.00000 -0.00077 -0.00074 1.93664 A25 1.96691 0.00026 0.00000 0.00226 0.00216 1.96907 A26 1.91905 0.00004 0.00000 0.00316 0.00319 1.92223 A27 1.89019 -0.00008 0.00000 -0.00328 -0.00325 1.88694 A28 1.93711 -0.00013 0.00000 -0.00027 -0.00026 1.93686 A29 1.90825 -0.00020 0.00000 -0.00274 -0.00271 1.90554 A30 1.83719 0.00009 0.00000 0.00061 0.00060 1.83779 A31 1.53626 0.00013 0.00000 0.01247 0.01255 1.54880 A32 1.85823 0.00005 0.00000 0.01222 0.01218 1.87041 A33 1.77797 0.00010 0.00000 0.00406 0.00421 1.78218 A34 2.22763 -0.00006 0.00000 -0.00678 -0.00704 2.22059 A35 2.03423 0.00013 0.00000 -0.00067 -0.00085 2.03338 A36 1.90718 -0.00019 0.00000 -0.00727 -0.00737 1.89981 A37 1.87840 -0.00016 0.00000 -0.01210 -0.01209 1.86631 A38 1.55367 0.00000 0.00000 -0.01308 -0.01295 1.54072 A39 1.79963 -0.00032 0.00000 -0.01469 -0.01466 1.78497 A40 2.21319 0.00002 0.00000 0.00975 0.00940 2.22259 A41 1.89657 0.00029 0.00000 0.00487 0.00458 1.90115 A42 2.02777 -0.00006 0.00000 0.00805 0.00777 2.03554 A43 1.84652 -0.00020 0.00000 -0.00278 -0.00308 1.84343 A44 1.85159 -0.00032 0.00000 -0.00894 -0.00937 1.84221 A45 1.87252 0.00039 0.00000 -0.00168 -0.00205 1.87048 A46 1.91798 -0.00025 0.00000 -0.00006 0.00002 1.91799 A47 1.90912 0.00001 0.00000 0.00458 0.00468 1.91380 A48 1.91681 0.00025 0.00000 0.00220 0.00230 1.91911 A49 1.91778 -0.00047 0.00000 -0.00737 -0.00728 1.91050 A50 1.92879 0.00008 0.00000 0.00220 0.00219 1.93098 D1 0.00672 0.00003 0.00000 -0.00437 -0.00437 0.00235 D2 -2.87853 -0.00005 0.00000 -0.01166 -0.01166 -2.89019 D3 2.90876 0.00002 0.00000 -0.01245 -0.01245 2.89631 D4 0.02352 -0.00006 0.00000 -0.01974 -0.01974 0.00377 D5 -2.98173 -0.00010 0.00000 -0.00645 -0.00646 -2.98819 D6 0.57760 -0.00004 0.00000 0.00654 0.00651 0.58411 D7 -1.15664 -0.00001 0.00000 0.00217 0.00219 -1.15446 D8 -0.08077 -0.00011 0.00000 -0.01448 -0.01448 -0.09525 D9 -2.80462 -0.00005 0.00000 -0.00149 -0.00152 -2.80614 D10 1.74432 -0.00002 0.00000 -0.00585 -0.00584 1.73848 D11 2.98936 0.00001 0.00000 -0.00488 -0.00488 2.98448 D12 -0.58956 0.00016 0.00000 0.01079 0.01082 -0.57874 D13 1.14470 0.00019 0.00000 0.00587 0.00584 1.15054 D14 0.10487 -0.00007 0.00000 -0.01202 -0.01203 0.09284 D15 2.80913 0.00008 0.00000 0.00365 0.00368 2.81280 D16 -1.73980 0.00011 0.00000 -0.00127 -0.00130 -1.74109 D17 1.52176 0.00002 0.00000 0.01864 0.01863 1.54039 D18 -2.76232 0.00013 0.00000 0.01980 0.01980 -2.74252 D19 -0.58336 0.00010 0.00000 0.01632 0.01631 -0.56705 D20 -1.21406 0.00008 0.00000 0.03111 0.03110 -1.18296 D21 0.78504 0.00019 0.00000 0.03227 0.03227 0.81731 D22 2.96401 0.00016 0.00000 0.02879 0.02878 2.99278 D23 -2.99929 -0.00012 0.00000 0.02469 0.02469 -2.97460 D24 -1.00019 0.00000 0.00000 0.02585 0.02586 -0.97433 D25 1.17877 -0.00004 0.00000 0.02236 0.02237 1.20115 D26 -3.05551 -0.00005 0.00000 0.00687 0.00693 -3.04858 D27 0.97931 -0.00004 0.00000 0.00731 0.00733 0.98664 D28 -1.01818 0.00012 0.00000 0.00917 0.00919 -1.00899 D29 -0.94093 -0.00003 0.00000 0.00682 0.00688 -0.93404 D30 3.09389 -0.00002 0.00000 0.00727 0.00729 3.10118 D31 1.09641 0.00013 0.00000 0.00912 0.00914 1.10555 D32 1.10782 0.00005 0.00000 0.00469 0.00480 1.11262 D33 -1.14055 0.00006 0.00000 0.00513 0.00520 -1.13535 D34 -3.13803 0.00021 0.00000 0.00699 0.00706 -3.13097 D35 0.52263 -0.00008 0.00000 0.01220 0.01220 0.53483 D36 2.69370 -0.00003 0.00000 0.01587 0.01586 2.70956 D37 -1.59069 0.00005 0.00000 0.01646 0.01647 -1.57423 D38 -3.04332 0.00004 0.00000 0.02721 0.02722 -3.01610 D39 -0.87225 0.00009 0.00000 0.03088 0.03089 -0.84137 D40 1.12654 0.00017 0.00000 0.03148 0.03149 1.15803 D41 -1.24860 -0.00008 0.00000 0.02364 0.02363 -1.22497 D42 0.92246 -0.00003 0.00000 0.02731 0.02730 0.94976 D43 2.92126 0.00005 0.00000 0.02790 0.02790 2.94916 D44 -1.01239 -0.00009 0.00000 0.00577 0.00572 -1.00667 D45 3.02708 -0.00008 0.00000 0.00322 0.00321 3.03029 D46 0.99051 0.00002 0.00000 -0.00035 -0.00040 0.99011 D47 -3.12733 -0.00003 0.00000 0.00709 0.00703 -3.12030 D48 0.91214 -0.00002 0.00000 0.00454 0.00452 0.91666 D49 -1.12443 0.00008 0.00000 0.00097 0.00091 -1.12352 D50 1.11450 -0.00013 0.00000 0.00378 0.00368 1.11819 D51 -1.12921 -0.00011 0.00000 0.00123 0.00117 -1.12803 D52 3.11740 -0.00002 0.00000 -0.00234 -0.00243 3.11497 D53 0.04449 0.00002 0.00000 -0.02334 -0.02335 0.02114 D54 -2.11662 -0.00012 0.00000 -0.02896 -0.02896 -2.14557 D55 2.14749 -0.00004 0.00000 -0.02792 -0.02793 2.11956 D56 -2.04747 0.00000 0.00000 -0.02712 -0.02711 -2.07458 D57 2.07461 -0.00014 0.00000 -0.03274 -0.03272 2.04189 D58 0.05553 -0.00006 0.00000 -0.03169 -0.03169 0.02383 D59 2.21733 0.00001 0.00000 -0.02792 -0.02793 2.18940 D60 0.05622 -0.00013 0.00000 -0.03354 -0.03354 0.02268 D61 -1.96286 -0.00005 0.00000 -0.03249 -0.03251 -1.99537 D62 0.01941 -0.00004 0.00000 -0.00796 -0.00796 0.01144 D63 1.80717 -0.00016 0.00000 -0.03085 -0.03096 1.77621 D64 -1.91809 0.00028 0.00000 0.01258 0.01261 -1.90549 D65 -1.73489 -0.00022 0.00000 -0.03190 -0.03177 -1.76666 D66 0.05288 -0.00035 0.00000 -0.05478 -0.05477 -0.00190 D67 2.61080 0.00009 0.00000 -0.01136 -0.01121 2.59959 D68 1.92714 0.00002 0.00000 -0.00068 -0.00063 1.92651 D69 -2.56828 -0.00011 0.00000 -0.02357 -0.02363 -2.59191 D70 -0.01036 0.00033 0.00000 0.01986 0.01994 0.00958 D71 2.14863 -0.00013 0.00000 0.02572 0.02569 2.17432 D72 -2.49812 0.00009 0.00000 0.04191 0.04202 -2.45610 D73 0.18762 -0.00017 0.00000 0.01281 0.01283 0.20045 D74 -2.16189 -0.00004 0.00000 -0.02452 -0.02442 -2.18631 D75 -0.17213 -0.00025 0.00000 -0.04318 -0.04312 -0.21525 D76 2.45543 0.00015 0.00000 -0.00417 -0.00406 2.45138 D77 -0.29216 -0.00004 0.00000 -0.04014 -0.04014 -0.33230 D78 1.79113 0.00035 0.00000 -0.03851 -0.03858 1.75255 D79 -2.37168 0.00029 0.00000 -0.03290 -0.03284 -2.40452 D80 0.28662 0.00026 0.00000 0.05138 0.05134 0.33796 D81 -1.79742 0.00019 0.00000 0.05120 0.05124 -1.74618 D82 2.36056 0.00023 0.00000 0.05181 0.05175 2.41231 Item Value Threshold Converged? Maximum Force 0.001231 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.070830 0.001800 NO RMS Displacement 0.016767 0.001200 NO Predicted change in Energy=-8.638219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917244 0.355927 0.078294 2 6 0 -1.909021 1.767411 0.078541 3 1 0 -2.384671 -0.181314 0.899575 4 1 0 -2.368377 2.309334 0.901365 5 6 0 -1.600564 -0.305534 -1.094317 6 1 0 -1.743148 -1.383741 -1.147677 7 6 0 -1.589479 2.427135 -1.093531 8 1 0 -1.723541 3.506543 -1.145247 9 6 0 -0.587807 0.278488 -2.057484 10 1 0 0.408246 -0.076548 -1.759225 11 1 0 -0.749381 -0.122473 -3.067066 12 6 0 -0.593253 1.836005 -2.069062 13 1 0 -0.780511 2.221007 -3.080598 14 1 0 0.407015 2.202484 -1.799964 15 6 0 -3.421537 0.373174 -2.319512 16 1 0 -3.093951 -0.275022 -3.120873 17 6 0 -3.426763 1.756721 -2.311026 18 1 0 -3.103140 2.418810 -3.102449 19 8 0 -4.484323 -0.086090 -1.542813 20 8 0 -4.483520 2.199514 -1.520069 21 6 0 -5.290444 1.053497 -1.286012 22 1 0 -6.160625 1.059576 -1.966781 23 1 0 -5.617387 1.045072 -0.242861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411508 0.000000 3 H 1.087023 2.167457 0.000000 4 H 2.167203 1.087074 2.490703 0.000000 5 C 1.383052 2.401633 2.146127 3.377842 0.000000 6 H 2.135359 3.385392 2.459395 4.269460 1.088902 7 C 2.402188 1.382423 3.377693 2.144800 2.732691 8 H 3.385404 2.134629 4.268335 2.457182 3.814400 9 C 2.516932 2.919777 3.490607 4.006189 1.514744 10 H 2.995232 3.485296 3.857535 4.525573 2.128346 11 H 3.389109 3.848541 4.290906 4.927806 2.156331 12 C 2.924846 2.519553 4.011429 3.492641 2.559491 13 H 3.840480 3.385180 4.917953 4.287791 3.316807 14 H 3.512806 3.013651 4.556700 3.874455 3.289143 15 C 2.830666 3.159471 3.427108 3.902808 2.297322 16 H 3.466614 3.976410 4.083609 4.835675 2.517552 17 C 3.154318 2.830845 3.892286 3.427100 3.011358 18 H 3.972275 3.459615 4.826286 4.072148 3.703023 19 O 3.068104 3.563205 3.222245 4.023592 2.926665 20 O 3.541095 3.061096 3.991013 3.217022 3.842911 21 C 3.704917 3.715601 3.839930 3.860080 3.936867 22 H 4.762745 4.770797 4.900371 4.916228 4.839305 23 H 3.777449 3.791708 3.641378 3.669289 4.322497 6 7 8 9 10 6 H 0.000000 7 C 3.814357 0.000000 8 H 4.890324 1.088930 0.000000 9 C 2.219362 2.559147 3.541526 0.000000 10 H 2.590606 3.271465 4.214264 1.098695 0.000000 11 H 2.502483 3.331832 4.220442 1.098241 1.747185 12 C 3.540900 1.514451 2.218486 1.557570 2.181022 13 H 4.202030 2.155309 2.507488 2.203923 2.904811 14 H 4.231983 2.129673 2.582343 2.181226 2.279396 15 C 2.697580 3.013009 3.752345 2.847393 3.896589 16 H 2.635798 3.698000 4.481223 2.778116 3.762826 17 C 3.748392 2.303771 2.705898 3.210783 4.286333 18 H 4.486659 2.515351 2.630038 3.464077 4.512304 19 O 3.058443 3.859828 4.548295 3.947232 4.897362 20 O 4.526370 2.934147 3.076736 4.376726 5.400650 21 C 4.306109 3.952349 4.331287 4.828105 5.828893 22 H 5.114180 4.850583 5.133253 5.628022 6.669627 23 H 4.661283 4.342555 4.694165 5.401591 6.313925 11 12 13 14 15 11 H 0.000000 12 C 2.203639 0.000000 13 H 2.343725 1.098407 0.000000 14 H 2.889329 1.098752 1.746592 0.000000 15 C 2.818673 3.194025 3.311912 4.274823 0.000000 16 H 2.350144 3.437475 3.403496 4.487716 1.081504 17 C 3.357282 2.844928 2.794719 3.893295 1.383583 18 H 3.464037 2.776164 2.331139 3.750260 2.213367 19 O 4.034161 4.371706 4.626630 5.406374 1.394165 20 O 4.661396 3.945594 4.018457 4.898539 2.258857 21 C 5.017600 4.825877 4.992306 5.834839 2.241378 22 H 5.647073 5.622183 5.615616 6.668430 2.845729 23 H 5.747763 5.403935 5.729830 6.329107 3.096075 16 17 18 19 20 16 H 0.000000 17 C 2.212373 0.000000 18 H 2.693910 1.081409 0.000000 19 O 2.111658 2.259322 3.258014 0.000000 20 O 3.258343 1.392269 2.111272 2.285717 0.000000 21 C 3.155354 2.240197 3.154017 1.419308 1.421007 22 H 3.538018 2.842273 3.533479 2.074196 2.076461 23 H 4.048868 3.095575 4.047943 2.062338 2.061468 21 22 23 21 C 0.000000 22 H 1.104853 0.000000 23 H 1.093218 1.807544 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 -0.813064 0.693031 1.471797 2 6 0 -0.823721 -0.718390 1.460235 3 1 0 -0.367369 1.222645 2.309939 4 1 0 -0.387995 -1.267899 2.290844 5 6 0 -1.096387 1.364648 0.296427 6 1 0 -0.950539 2.442975 0.255838 7 6 0 -1.112195 -1.367910 0.274486 8 1 0 -0.978627 -2.447119 0.217601 9 6 0 -2.083403 0.790473 -0.698847 10 1 0 -3.086634 1.145002 -0.425047 11 1 0 -1.893563 1.199339 -1.700306 12 6 0 -2.080325 -0.766906 -0.723052 13 1 0 -1.866110 -1.144008 -1.732212 14 1 0 -3.088213 -1.133619 -0.484438 15 6 0 0.756271 0.692413 -0.884017 16 1 0 0.451861 1.347759 -1.688695 17 6 0 0.758880 -0.691165 -0.886745 18 1 0 0.455903 -1.346146 -1.692133 19 8 0 1.798186 1.143258 -0.074790 20 8 0 1.792825 -1.142449 -0.070832 21 6 0 2.595012 0.000047 0.194610 22 1 0 3.483491 -0.002173 -0.462124 23 1 0 2.893292 -0.000671 1.246349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9560301 0.9982938 0.9264947 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 649.1568786571 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= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004402 -0.000329 0.001982 Ang= -0.55 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) = -500.490569229 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 0.000053554 -0.000015326 -0.000190766 2 6 -0.000039470 -0.000116186 0.000223656 3 1 -0.000042411 0.000010700 -0.000013547 4 1 -0.000028157 -0.000016436 -0.000023497 5 6 -0.000058126 0.000086792 0.000166382 6 1 0.000042581 -0.000003786 0.000034025 7 6 0.000006794 0.000106741 -0.000092826 8 1 0.000044721 0.000016660 0.000031184 9 6 -0.000095144 -0.000036874 -0.000012573 10 1 -0.000001452 -0.000050412 -0.000016178 11 1 -0.000026811 0.000034164 0.000004829 12 6 0.000053800 0.000017803 -0.000048706 13 1 0.000009462 0.000024565 -0.000003816 14 1 -0.000030575 -0.000004486 -0.000005038 15 6 -0.000212917 -0.000020567 -0.000019381 16 1 -0.000053228 0.000014992 -0.000024100 17 6 0.000732880 0.000023339 -0.000076808 18 1 0.000004905 -0.000020270 -0.000024261 19 8 0.000257944 -0.000343665 -0.000103863 20 8 -0.000834194 -0.000197468 -0.000209599 21 6 0.000063239 0.000466192 0.000338418 22 1 0.000104932 0.000128133 -0.000000672 23 1 0.000047673 -0.000104605 0.000067137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834194 RMS 0.000176328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409140 RMS 0.000070971 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 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00063 0.00206 0.00340 0.00515 Eigenvalues --- 0.01345 0.01461 0.01499 0.01619 0.02300 Eigenvalues --- 0.02382 0.02528 0.02876 0.03199 0.03524 Eigenvalues --- 0.03617 0.04080 0.04362 0.04643 0.05182 Eigenvalues --- 0.05189 0.05478 0.07081 0.07199 0.07503 Eigenvalues --- 0.07504 0.07952 0.08524 0.09130 0.09444 Eigenvalues --- 0.09629 0.10269 0.10659 0.10964 0.11808 Eigenvalues --- 0.11868 0.12617 0.14565 0.18591 0.18974 Eigenvalues --- 0.23039 0.25512 0.25728 0.25891 0.28662 Eigenvalues --- 0.29035 0.29883 0.30415 0.31510 0.31908 Eigenvalues --- 0.31968 0.32778 0.34004 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.37948 0.38792 0.39301 Eigenvalues --- 0.41531 0.41565 0.43846 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56676 0.56177 -0.17365 0.17102 0.15514 D72 R18 D12 D6 D63 1 -0.15328 -0.12222 0.11728 -0.11636 -0.11470 RFO step: Lambda0=3.486300039D-08 Lambda=-3.26379020D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01143873 RMS(Int)= 0.00011034 Iteration 2 RMS(Cart)= 0.00014621 RMS(Int)= 0.00002975 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66736 -0.00003 0.00000 -0.00020 -0.00020 2.66716 R2 2.05417 0.00000 0.00000 0.00009 0.00009 2.05427 R3 2.61359 -0.00014 0.00000 -0.00053 -0.00053 2.61306 R4 2.05427 -0.00001 0.00000 0.00000 0.00000 2.05428 R5 2.61240 0.00019 0.00000 0.00074 0.00074 2.61314 R6 2.05773 0.00000 0.00000 0.00003 0.00003 2.05776 R7 2.86245 -0.00002 0.00000 -0.00021 -0.00021 2.86224 R8 4.34131 -0.00007 0.00000 0.00821 0.00821 4.34952 R9 2.05778 0.00001 0.00000 0.00001 0.00001 2.05779 R10 2.86190 0.00003 0.00000 0.00044 0.00045 2.86235 R11 4.35350 -0.00001 0.00000 -0.00695 -0.00695 4.34654 R12 2.07623 0.00001 0.00000 0.00008 0.00008 2.07631 R13 2.07537 -0.00001 0.00000 0.00012 0.00012 2.07550 R14 2.94338 0.00006 0.00000 0.00001 0.00002 2.94340 R15 2.07569 0.00001 0.00000 -0.00012 -0.00012 2.07557 R16 2.07634 -0.00003 0.00000 -0.00007 -0.00007 2.07627 R17 2.04375 -0.00001 0.00000 -0.00020 -0.00020 2.04355 R18 2.61459 0.00002 0.00000 -0.00025 -0.00026 2.61433 R19 2.63459 -0.00006 0.00000 -0.00263 -0.00262 2.63197 R20 2.04357 0.00001 0.00000 0.00001 0.00001 2.04358 R21 2.63101 0.00041 0.00000 0.00128 0.00126 2.63227 R22 2.68210 0.00031 0.00000 0.00251 0.00253 2.68463 R23 2.68531 -0.00032 0.00000 -0.00139 -0.00139 2.68392 R24 2.08787 -0.00008 0.00000 -0.00050 -0.00050 2.08737 R25 2.06588 0.00005 0.00000 0.00056 0.00056 2.06644 A1 2.09047 -0.00003 0.00000 -0.00026 -0.00025 2.09021 A2 2.06811 0.00006 0.00000 0.00081 0.00081 2.06892 A3 2.09747 -0.00003 0.00000 -0.00070 -0.00069 2.09678 A4 2.08999 0.00001 0.00000 0.00027 0.00028 2.09026 A5 2.06964 -0.00004 0.00000 -0.00070 -0.00071 2.06894 A6 2.09614 0.00002 0.00000 0.00045 0.00045 2.09660 A7 2.07731 -0.00001 0.00000 -0.00026 -0.00026 2.07705 A8 2.10343 0.00002 0.00000 0.00226 0.00224 2.10567 A9 1.70054 0.00002 0.00000 -0.00230 -0.00229 1.69825 A10 2.02435 -0.00001 0.00000 -0.00045 -0.00043 2.02391 A11 1.73413 0.00000 0.00000 0.00199 0.00199 1.73612 A12 1.64782 -0.00003 0.00000 -0.00331 -0.00332 1.64450 A13 2.07700 0.00000 0.00000 -0.00012 -0.00013 2.07687 A14 2.10821 0.00000 0.00000 -0.00190 -0.00192 2.10628 A15 1.69597 -0.00003 0.00000 0.00278 0.00278 1.69875 A16 2.02340 0.00001 0.00000 0.00018 0.00019 2.02359 A17 1.73674 0.00005 0.00000 -0.00056 -0.00055 1.73619 A18 1.64146 -0.00003 0.00000 0.00220 0.00218 1.64365 A19 1.88487 -0.00003 0.00000 0.00084 0.00085 1.88572 A20 1.92346 -0.00001 0.00000 -0.00049 -0.00047 1.92299 A21 1.96919 0.00004 0.00000 0.00008 0.00003 1.96922 A22 1.83895 0.00001 0.00000 -0.00054 -0.00054 1.83840 A23 1.90532 0.00000 0.00000 0.00008 0.00010 1.90542 A24 1.93664 -0.00001 0.00000 0.00002 0.00003 1.93667 A25 1.96907 -0.00005 0.00000 0.00013 0.00009 1.96915 A26 1.92223 0.00000 0.00000 0.00036 0.00038 1.92261 A27 1.88694 0.00002 0.00000 -0.00074 -0.00072 1.88621 A28 1.93686 0.00004 0.00000 -0.00024 -0.00022 1.93663 A29 1.90554 0.00001 0.00000 0.00002 0.00003 1.90557 A30 1.83779 -0.00001 0.00000 0.00046 0.00046 1.83825 A31 1.54880 0.00006 0.00000 -0.00288 -0.00287 1.54593 A32 1.87041 -0.00002 0.00000 -0.00224 -0.00227 1.86814 A33 1.78218 -0.00011 0.00000 0.00200 0.00205 1.78423 A34 2.22059 -0.00004 0.00000 0.00046 0.00046 2.22105 A35 2.03338 -0.00002 0.00000 -0.00051 -0.00049 2.03289 A36 1.89981 0.00009 0.00000 0.00187 0.00183 1.90164 A37 1.86631 0.00003 0.00000 0.00234 0.00233 1.86864 A38 1.54072 0.00004 0.00000 0.00491 0.00492 1.54565 A39 1.78497 0.00005 0.00000 0.00041 0.00045 1.78542 A40 2.22259 0.00000 0.00000 -0.00163 -0.00163 2.22096 A41 1.90115 -0.00012 0.00000 0.00016 0.00010 1.90125 A42 2.03554 0.00006 0.00000 -0.00287 -0.00284 2.03269 A43 1.84343 -0.00003 0.00000 0.00331 0.00315 1.84659 A44 1.84221 0.00007 0.00000 0.00494 0.00472 1.84693 A45 1.87048 0.00004 0.00000 0.00209 0.00195 1.87243 A46 1.91799 0.00001 0.00000 0.00011 0.00014 1.91814 A47 1.91380 -0.00004 0.00000 -0.00196 -0.00193 1.91187 A48 1.91911 -0.00018 0.00000 -0.00104 -0.00100 1.91811 A49 1.91050 0.00010 0.00000 0.00177 0.00180 1.91230 A50 1.93098 0.00007 0.00000 -0.00088 -0.00088 1.93010 D1 0.00235 -0.00001 0.00000 -0.00177 -0.00177 0.00058 D2 -2.89019 0.00000 0.00000 -0.00195 -0.00194 -2.89213 D3 2.89631 -0.00001 0.00000 -0.00249 -0.00249 2.89382 D4 0.00377 0.00000 0.00000 -0.00267 -0.00267 0.00111 D5 -2.98819 -0.00002 0.00000 0.00102 0.00102 -2.98717 D6 0.58411 -0.00003 0.00000 -0.00293 -0.00294 0.58117 D7 -1.15446 -0.00002 0.00000 0.00188 0.00190 -1.15256 D8 -0.09525 -0.00003 0.00000 0.00036 0.00036 -0.09489 D9 -2.80614 -0.00004 0.00000 -0.00359 -0.00360 -2.80973 D10 1.73848 -0.00002 0.00000 0.00123 0.00124 1.73972 D11 2.98448 0.00001 0.00000 0.00258 0.00258 2.98706 D12 -0.57874 0.00003 0.00000 -0.00233 -0.00232 -0.58106 D13 1.15054 -0.00003 0.00000 0.00159 0.00157 1.15211 D14 0.09284 0.00002 0.00000 0.00243 0.00243 0.09527 D15 2.81280 0.00004 0.00000 -0.00248 -0.00247 2.81034 D16 -1.74109 -0.00001 0.00000 0.00144 0.00142 -1.73967 D17 1.54039 0.00003 0.00000 0.01471 0.01471 1.55510 D18 -2.74252 0.00002 0.00000 0.01428 0.01429 -2.72823 D19 -0.56705 0.00003 0.00000 0.01399 0.01399 -0.55306 D20 -1.18296 0.00002 0.00000 0.01086 0.01085 -1.17211 D21 0.81731 0.00001 0.00000 0.01043 0.01043 0.82774 D22 2.99278 0.00002 0.00000 0.01013 0.01013 3.00291 D23 -2.97460 0.00004 0.00000 0.01041 0.01040 -2.96420 D24 -0.97433 0.00003 0.00000 0.00998 0.00998 -0.96435 D25 1.20115 0.00004 0.00000 0.00968 0.00967 1.21082 D26 -3.04858 0.00000 0.00000 0.00795 0.00796 -3.04063 D27 0.98664 0.00003 0.00000 0.00905 0.00903 0.99567 D28 -1.00899 -0.00002 0.00000 0.00694 0.00696 -1.00202 D29 -0.93404 -0.00001 0.00000 0.00756 0.00756 -0.92648 D30 3.10118 0.00002 0.00000 0.00865 0.00864 3.10982 D31 1.10555 -0.00002 0.00000 0.00654 0.00657 1.11212 D32 1.11262 -0.00002 0.00000 0.00670 0.00671 1.11933 D33 -1.13535 0.00000 0.00000 0.00779 0.00779 -1.12756 D34 -3.13097 -0.00004 0.00000 0.00568 0.00572 -3.12526 D35 0.53483 -0.00003 0.00000 0.01337 0.01336 0.54819 D36 2.70956 -0.00002 0.00000 0.01343 0.01342 2.72298 D37 -1.57423 -0.00003 0.00000 0.01376 0.01376 -1.56046 D38 -3.01610 -0.00002 0.00000 0.00855 0.00855 -3.00754 D39 -0.84137 0.00000 0.00000 0.00862 0.00861 -0.83275 D40 1.15803 -0.00001 0.00000 0.00895 0.00895 1.16699 D41 -1.22497 0.00002 0.00000 0.00908 0.00909 -1.21588 D42 0.94976 0.00003 0.00000 0.00915 0.00915 0.95891 D43 2.94916 0.00003 0.00000 0.00948 0.00949 2.95865 D44 -1.00667 0.00005 0.00000 0.00930 0.00932 -0.99735 D45 3.03029 0.00002 0.00000 0.00876 0.00875 3.03905 D46 0.99011 -0.00005 0.00000 0.01054 0.01051 1.00062 D47 -3.12030 0.00004 0.00000 0.00882 0.00884 -3.11147 D48 0.91666 0.00002 0.00000 0.00827 0.00827 0.92493 D49 -1.12352 -0.00005 0.00000 0.01006 0.01002 -1.11350 D50 1.11819 0.00003 0.00000 0.00823 0.00824 1.12642 D51 -1.12803 0.00001 0.00000 0.00768 0.00767 -1.12036 D52 3.11497 -0.00006 0.00000 0.00947 0.00942 3.12439 D53 0.02114 -0.00002 0.00000 -0.01780 -0.01780 0.00334 D54 -2.14557 -0.00001 0.00000 -0.01819 -0.01819 -2.16376 D55 2.11956 -0.00002 0.00000 -0.01863 -0.01863 2.10092 D56 -2.07458 0.00000 0.00000 -0.01897 -0.01896 -2.09355 D57 2.04189 0.00000 0.00000 -0.01936 -0.01935 2.02254 D58 0.02383 -0.00001 0.00000 -0.01980 -0.01980 0.00403 D59 2.18940 0.00000 0.00000 -0.01837 -0.01838 2.17102 D60 0.02268 0.00000 0.00000 -0.01877 -0.01877 0.00392 D61 -1.99537 -0.00001 0.00000 -0.01921 -0.01921 -2.01459 D62 0.01144 -0.00001 0.00000 -0.01046 -0.01047 0.00098 D63 1.77621 0.00007 0.00000 -0.00267 -0.00268 1.77353 D64 -1.90549 -0.00003 0.00000 -0.01212 -0.01214 -1.91762 D65 -1.76666 -0.00005 0.00000 -0.00493 -0.00492 -1.77158 D66 -0.00190 0.00003 0.00000 0.00286 0.00287 0.00097 D67 2.59959 -0.00007 0.00000 -0.00659 -0.00659 2.59300 D68 1.92651 -0.00010 0.00000 -0.00839 -0.00837 1.91815 D69 -2.59191 -0.00003 0.00000 -0.00059 -0.00057 -2.59249 D70 0.00958 -0.00012 0.00000 -0.01005 -0.01003 -0.00046 D71 2.17432 -0.00006 0.00000 -0.01164 -0.01167 2.16265 D72 -2.45610 -0.00006 0.00000 -0.01404 -0.01403 -2.47013 D73 0.20045 -0.00002 0.00000 -0.01076 -0.01076 0.18969 D74 -2.18631 0.00015 0.00000 0.02329 0.02334 -2.16297 D75 -0.21525 0.00016 0.00000 0.02618 0.02621 -0.18904 D76 2.45138 0.00007 0.00000 0.01817 0.01820 2.46957 D77 -0.33230 0.00010 0.00000 0.02717 0.02717 -0.30513 D78 1.75255 -0.00009 0.00000 0.02722 0.02720 1.77975 D79 -2.40452 -0.00003 0.00000 0.02493 0.02495 -2.37957 D80 0.33796 -0.00017 0.00000 -0.03305 -0.03305 0.30490 D81 -1.74618 -0.00010 0.00000 -0.03384 -0.03382 -1.77999 D82 2.41231 -0.00014 0.00000 -0.03323 -0.03325 2.37906 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.058803 0.001800 NO RMS Displacement 0.011442 0.001200 NO Predicted change in Energy=-1.655486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919925 0.353988 0.076728 2 6 0 -1.919174 1.765390 0.076875 3 1 0 -2.386851 -0.185446 0.896922 4 1 0 -2.385037 2.305195 0.897434 5 6 0 -1.597577 -0.306718 -1.094435 6 1 0 -1.735581 -1.385565 -1.147215 7 6 0 -1.597411 2.426043 -1.094528 8 1 0 -1.734492 3.505050 -1.146763 9 6 0 -0.589153 0.280769 -2.059865 10 1 0 0.408103 -0.078601 -1.770812 11 1 0 -0.758221 -0.113651 -3.070867 12 6 0 -0.590864 1.838347 -2.061872 13 1 0 -0.764763 2.229764 -3.073262 14 1 0 0.406684 2.200802 -1.777792 15 6 0 -3.422513 0.369176 -2.323441 16 1 0 -3.094489 -0.284757 -3.119805 17 6 0 -3.422263 1.752620 -2.322062 18 1 0 -3.094744 2.407950 -3.117507 19 8 0 -4.485788 -0.083839 -1.546230 20 8 0 -4.485992 2.204003 -1.544242 21 6 0 -5.285028 1.060015 -1.279675 22 1 0 -6.172076 1.060586 -1.937902 23 1 0 -5.586270 1.058856 -0.228474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411402 0.000000 3 H 1.087072 2.167246 0.000000 4 H 2.167279 1.087076 2.490641 0.000000 5 C 1.382773 2.401879 2.145498 3.377828 0.000000 6 H 2.134962 3.385354 2.458238 4.268969 1.088917 7 C 2.401930 1.382816 3.377715 2.145430 2.732761 8 H 3.385337 2.134905 4.268721 2.457968 3.814585 9 C 2.518202 2.922108 3.491656 4.008630 1.514634 10 H 3.003373 3.497209 3.865228 4.539125 2.128914 11 H 3.387564 3.845372 4.289631 4.923897 2.155940 12 C 2.922899 2.518724 4.009460 3.492062 2.559436 13 H 3.843875 3.386986 4.922069 4.289220 3.323113 14 H 3.501868 3.006492 4.544460 3.868002 3.282027 15 C 2.831751 3.157683 3.427964 3.898533 2.301669 16 H 3.464883 3.975328 4.079792 4.832120 2.518601 17 C 3.157116 2.830961 3.897439 3.427292 3.012876 18 H 3.975185 3.463947 4.831403 4.078479 3.701858 19 O 3.067464 3.555507 3.222554 4.011500 2.931818 20 O 3.554547 3.067403 4.009382 3.222738 3.853439 21 C 3.696244 3.696858 3.832516 3.834088 3.936949 22 H 4.758025 4.758493 4.890475 4.891814 4.848401 23 H 3.745941 3.747002 3.612628 3.615096 4.303993 6 7 8 9 10 6 H 0.000000 7 C 3.814475 0.000000 8 H 4.890615 1.088933 0.000000 9 C 2.218985 2.559426 3.541404 0.000000 10 H 2.586968 3.279130 4.221695 1.098735 0.000000 11 H 2.504682 3.325688 4.213108 1.098306 1.746906 12 C 3.541269 1.514688 2.218830 1.557580 2.181133 13 H 4.209839 2.155741 2.505620 2.203722 2.898368 14 H 4.224803 2.129315 2.585323 2.181234 2.279415 15 C 2.703399 3.011964 3.750692 2.846966 3.896090 16 H 2.636194 3.700193 4.483874 2.778489 3.759046 17 C 3.751449 2.300092 2.702020 3.203374 4.281232 18 H 4.485547 2.516899 2.633960 3.452752 4.501829 19 O 3.068769 3.853085 4.539750 3.947218 4.899044 20 O 4.539537 2.931799 3.069441 4.376077 5.404978 21 C 4.312422 3.936856 4.313024 4.823605 5.826612 22 H 5.127507 4.848021 5.127715 5.638441 6.680151 23 H 4.652643 4.304677 4.654386 5.378716 6.293260 11 12 13 14 15 11 H 0.000000 12 C 2.203719 0.000000 13 H 2.343425 1.098343 0.000000 14 H 2.895814 1.098716 1.746817 0.000000 15 C 2.808953 3.200800 3.329813 4.279642 0.000000 16 H 2.343036 3.448903 3.428207 4.498579 1.081399 17 C 3.337783 2.844621 2.802548 3.893319 1.383444 18 H 3.438021 2.776370 2.337204 3.754697 2.212368 19 O 4.027426 4.373914 4.640109 5.404581 1.392779 20 O 4.647406 3.946349 4.023197 4.898249 2.259364 21 C 5.007778 4.822117 5.001807 5.826243 2.244030 22 H 5.654402 5.636507 5.647571 6.678758 2.861255 23 H 5.723987 5.378014 5.719334 6.294436 3.089723 16 17 18 19 20 16 H 0.000000 17 C 2.212405 0.000000 18 H 2.692708 1.081415 0.000000 19 O 2.110029 2.259554 3.257748 0.000000 20 O 3.257700 1.392936 2.110054 2.287843 0.000000 21 C 3.161163 2.244141 3.160997 1.420647 1.420269 22 H 3.560672 2.861461 3.560453 2.075254 2.074909 23 H 4.046488 3.089878 4.046513 2.062351 2.062333 21 22 23 21 C 0.000000 22 H 1.104589 0.000000 23 H 1.093513 1.807019 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 -0.814044 0.706224 1.466403 2 6 0 -0.814391 -0.705178 1.466969 3 1 0 -0.370695 1.246045 2.299326 4 1 0 -0.371802 -1.244596 2.300562 5 6 0 -1.103280 1.366479 0.286374 6 1 0 -0.964149 2.445351 0.237188 7 6 0 -1.102653 -1.366282 0.287127 8 1 0 -0.963835 -2.445264 0.239131 9 6 0 -2.083783 0.778399 -0.707050 10 1 0 -3.088930 1.137560 -0.446473 11 1 0 -1.886259 1.172564 -1.712980 12 6 0 -2.081565 -0.779179 -0.708524 13 1 0 -1.878975 -1.170849 -1.714460 14 1 0 -3.086655 -1.141845 -0.452701 15 6 0 0.755932 0.690757 -0.890236 16 1 0 0.450407 1.344351 -1.695775 17 6 0 0.756043 -0.692687 -0.888434 18 1 0 0.451377 -1.348355 -1.692633 19 8 0 1.796634 1.144324 -0.083359 20 8 0 1.797443 -1.143517 -0.080655 21 6 0 2.588334 0.000789 0.206084 22 1 0 3.493670 0.000283 -0.426753 23 1 0 2.859678 0.002356 1.265396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537600 0.9989639 0.9273185 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 649.1495706502 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003776 -0.000325 -0.000943 Ang= 0.45 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) = -500.490586158 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 -0.000000039 -0.000016401 -0.000013060 2 6 0.000001313 0.000011532 0.000008755 3 1 -0.000000441 -0.000002237 0.000000773 4 1 -0.000002856 -0.000002859 -0.000003079 5 6 -0.000018360 0.000021194 0.000007734 6 1 0.000010742 -0.000001373 0.000002070 7 6 0.000008808 -0.000006050 -0.000012536 8 1 0.000006855 0.000000130 0.000000471 9 6 -0.000008909 -0.000032383 0.000011030 10 1 -0.000006259 -0.000020181 -0.000016136 11 1 -0.000011811 -0.000002081 0.000005254 12 6 -0.000011480 0.000040215 0.000003583 13 1 0.000008085 0.000010798 0.000004404 14 1 -0.000009303 0.000010539 0.000000489 15 6 0.000136741 -0.000017311 -0.000021786 16 1 0.000000749 0.000002489 -0.000006284 17 6 -0.000012127 -0.000006412 -0.000017152 18 1 -0.000012113 -0.000013886 -0.000015503 19 8 -0.000119211 0.000060943 -0.000024128 20 8 0.000039178 0.000088057 -0.000008215 21 6 -0.000021719 -0.000122090 0.000076318 22 1 0.000032780 -0.000016491 -0.000002899 23 1 -0.000010620 0.000013858 0.000019898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136741 RMS 0.000033613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089424 RMS 0.000014672 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03875 0.00065 0.00217 0.00335 0.00511 Eigenvalues --- 0.01345 0.01462 0.01499 0.01619 0.02304 Eigenvalues --- 0.02385 0.02527 0.02871 0.03196 0.03528 Eigenvalues --- 0.03618 0.04080 0.04362 0.04643 0.05168 Eigenvalues --- 0.05189 0.05477 0.06882 0.07199 0.07478 Eigenvalues --- 0.07504 0.07956 0.08524 0.09094 0.09453 Eigenvalues --- 0.09610 0.10287 0.10658 0.10964 0.11808 Eigenvalues --- 0.11868 0.12625 0.14566 0.18598 0.18956 Eigenvalues --- 0.23096 0.25509 0.25792 0.25892 0.28662 Eigenvalues --- 0.29133 0.29884 0.30416 0.31510 0.31905 Eigenvalues --- 0.31960 0.32782 0.34005 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.38008 0.38792 0.39335 Eigenvalues --- 0.41534 0.41573 0.43845 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56405 0.56370 -0.17454 0.17229 0.15385 D72 R18 D6 D12 D63 1 -0.15234 -0.12212 -0.11678 0.11626 -0.11432 RFO step: Lambda0=6.552715960D-09 Lambda=-9.12469922D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00206377 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66716 0.00002 0.00000 0.00005 0.00005 2.66722 R2 2.05427 0.00000 0.00000 0.00002 0.00002 2.05429 R3 2.61306 -0.00001 0.00000 -0.00005 -0.00005 2.61301 R4 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R5 2.61314 0.00001 0.00000 -0.00005 -0.00005 2.61310 R6 2.05776 0.00000 0.00000 0.00002 0.00002 2.05777 R7 2.86224 -0.00002 0.00000 0.00000 0.00000 2.86224 R8 4.34952 -0.00003 0.00000 -0.00010 -0.00010 4.34943 R9 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05777 R10 2.86235 -0.00002 0.00000 -0.00011 -0.00011 2.86224 R11 4.34654 0.00000 0.00000 0.00053 0.00053 4.34708 R12 2.07631 0.00000 0.00000 -0.00002 -0.00002 2.07629 R13 2.07550 0.00000 0.00000 0.00004 0.00004 2.07554 R14 2.94340 0.00005 0.00000 0.00016 0.00016 2.94356 R15 2.07557 0.00000 0.00000 -0.00005 -0.00005 2.07552 R16 2.07627 0.00000 0.00000 0.00001 0.00001 2.07628 R17 2.04355 0.00000 0.00000 -0.00002 -0.00002 2.04353 R18 2.61433 0.00000 0.00000 -0.00012 -0.00012 2.61421 R19 2.63197 0.00007 0.00000 0.00017 0.00017 2.63215 R20 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R21 2.63227 0.00003 0.00000 -0.00018 -0.00018 2.63209 R22 2.68463 -0.00006 0.00000 -0.00051 -0.00051 2.68412 R23 2.68392 0.00009 0.00000 0.00078 0.00078 2.68470 R24 2.08737 -0.00002 0.00000 -0.00011 -0.00011 2.08726 R25 2.06644 0.00002 0.00000 0.00011 0.00011 2.06655 A1 2.09021 0.00000 0.00000 0.00005 0.00005 2.09026 A2 2.06892 0.00000 0.00000 0.00008 0.00008 2.06899 A3 2.09678 0.00000 0.00000 -0.00013 -0.00013 2.09664 A4 2.09026 0.00000 0.00000 -0.00003 -0.00003 2.09023 A5 2.06894 0.00000 0.00000 -0.00007 -0.00007 2.06887 A6 2.09660 0.00000 0.00000 0.00013 0.00013 2.09672 A7 2.07705 0.00000 0.00000 -0.00008 -0.00008 2.07697 A8 2.10567 0.00001 0.00000 0.00057 0.00057 2.10624 A9 1.69825 0.00000 0.00000 0.00001 0.00001 1.69826 A10 2.02391 0.00000 0.00000 -0.00024 -0.00024 2.02368 A11 1.73612 0.00000 0.00000 0.00034 0.00034 1.73646 A12 1.64450 -0.00001 0.00000 -0.00098 -0.00098 1.64352 A13 2.07687 0.00000 0.00000 0.00003 0.00003 2.07690 A14 2.10628 0.00000 0.00000 -0.00037 -0.00037 2.10591 A15 1.69875 0.00000 0.00000 -0.00005 -0.00005 1.69871 A16 2.02359 0.00000 0.00000 0.00011 0.00011 2.02370 A17 1.73619 0.00001 0.00000 -0.00010 -0.00010 1.73609 A18 1.64365 0.00000 0.00000 0.00072 0.00072 1.64436 A19 1.88572 -0.00001 0.00000 0.00034 0.00034 1.88606 A20 1.92299 -0.00001 0.00000 -0.00032 -0.00032 1.92266 A21 1.96922 0.00000 0.00000 -0.00004 -0.00004 1.96918 A22 1.83840 0.00000 0.00000 -0.00021 -0.00021 1.83819 A23 1.90542 0.00001 0.00000 0.00023 0.00023 1.90564 A24 1.93667 0.00001 0.00000 0.00001 0.00001 1.93668 A25 1.96915 -0.00001 0.00000 0.00001 0.00000 1.96916 A26 1.92261 0.00000 0.00000 0.00019 0.00019 1.92280 A27 1.88621 0.00000 0.00000 -0.00032 -0.00032 1.88589 A28 1.93663 0.00001 0.00000 0.00003 0.00003 1.93666 A29 1.90557 0.00001 0.00000 0.00005 0.00005 1.90563 A30 1.83825 -0.00001 0.00000 0.00004 0.00004 1.83828 A31 1.54593 0.00001 0.00000 -0.00024 -0.00024 1.54569 A32 1.86814 0.00001 0.00000 0.00000 0.00000 1.86814 A33 1.78423 0.00000 0.00000 0.00085 0.00085 1.78508 A34 2.22105 0.00000 0.00000 0.00007 0.00007 2.22112 A35 2.03289 0.00001 0.00000 -0.00023 -0.00023 2.03266 A36 1.90164 -0.00002 0.00000 -0.00012 -0.00012 1.90152 A37 1.86864 -0.00001 0.00000 0.00000 0.00000 1.86863 A38 1.54565 0.00001 0.00000 0.00079 0.00079 1.54644 A39 1.78542 -0.00001 0.00000 -0.00089 -0.00089 1.78454 A40 2.22096 -0.00001 0.00000 -0.00032 -0.00032 2.22064 A41 1.90125 0.00001 0.00000 0.00036 0.00036 1.90161 A42 2.03269 0.00000 0.00000 -0.00008 -0.00007 2.03262 A43 1.84659 0.00003 0.00000 0.00077 0.00076 1.84735 A44 1.84693 -0.00001 0.00000 0.00023 0.00023 1.84716 A45 1.87243 -0.00001 0.00000 0.00017 0.00017 1.87260 A46 1.91814 -0.00003 0.00000 -0.00021 -0.00021 1.91793 A47 1.91187 0.00003 0.00000 0.00049 0.00050 1.91236 A48 1.91811 0.00000 0.00000 -0.00008 -0.00008 1.91803 A49 1.91230 0.00001 0.00000 -0.00029 -0.00029 1.91201 A50 1.93010 0.00001 0.00000 -0.00008 -0.00008 1.93002 D1 0.00058 0.00000 0.00000 -0.00085 -0.00085 -0.00027 D2 -2.89213 0.00000 0.00000 -0.00098 -0.00098 -2.89311 D3 2.89382 0.00000 0.00000 -0.00091 -0.00091 2.89291 D4 0.00111 0.00000 0.00000 -0.00104 -0.00104 0.00007 D5 -2.98717 0.00000 0.00000 0.00003 0.00003 -2.98714 D6 0.58117 0.00000 0.00000 -0.00060 -0.00061 0.58057 D7 -1.15256 0.00000 0.00000 0.00041 0.00041 -1.15214 D8 -0.09489 0.00000 0.00000 -0.00001 -0.00001 -0.09490 D9 -2.80973 0.00000 0.00000 -0.00064 -0.00064 -2.81037 D10 1.73972 0.00000 0.00000 0.00038 0.00038 1.74010 D11 2.98706 0.00000 0.00000 0.00029 0.00029 2.98735 D12 -0.58106 0.00000 0.00000 -0.00031 -0.00030 -0.58137 D13 1.15211 0.00000 0.00000 0.00043 0.00043 1.15254 D14 0.09527 0.00000 0.00000 0.00018 0.00018 0.09546 D15 2.81034 0.00000 0.00000 -0.00041 -0.00041 2.80992 D16 -1.73967 0.00000 0.00000 0.00032 0.00032 -1.73935 D17 1.55510 0.00001 0.00000 0.00414 0.00414 1.55925 D18 -2.72823 0.00000 0.00000 0.00391 0.00391 -2.72432 D19 -0.55306 0.00000 0.00000 0.00365 0.00365 -0.54941 D20 -1.17211 0.00001 0.00000 0.00350 0.00350 -1.16861 D21 0.82774 0.00000 0.00000 0.00327 0.00327 0.83101 D22 3.00291 0.00000 0.00000 0.00301 0.00301 3.00592 D23 -2.96420 0.00001 0.00000 0.00366 0.00366 -2.96054 D24 -0.96435 0.00000 0.00000 0.00343 0.00343 -0.96092 D25 1.21082 0.00000 0.00000 0.00317 0.00317 1.21399 D26 -3.04063 0.00000 0.00000 0.00094 0.00094 -3.03969 D27 0.99567 0.00000 0.00000 0.00096 0.00096 0.99663 D28 -1.00202 0.00001 0.00000 0.00071 0.00072 -1.00131 D29 -0.92648 0.00000 0.00000 0.00095 0.00095 -0.92553 D30 3.10982 0.00000 0.00000 0.00097 0.00097 3.11078 D31 1.11212 0.00001 0.00000 0.00072 0.00072 1.11285 D32 1.11933 -0.00001 0.00000 0.00054 0.00054 1.11987 D33 -1.12756 -0.00001 0.00000 0.00056 0.00056 -1.12700 D34 -3.12526 0.00001 0.00000 0.00032 0.00032 -3.12494 D35 0.54819 0.00000 0.00000 0.00336 0.00336 0.55155 D36 2.72298 0.00000 0.00000 0.00355 0.00355 2.72653 D37 -1.56046 -0.00001 0.00000 0.00351 0.00351 -1.55695 D38 -3.00754 0.00000 0.00000 0.00276 0.00276 -3.00478 D39 -0.83275 0.00000 0.00000 0.00295 0.00295 -0.82980 D40 1.16699 -0.00001 0.00000 0.00292 0.00292 1.16990 D41 -1.21588 0.00000 0.00000 0.00304 0.00304 -1.21284 D42 0.95891 0.00001 0.00000 0.00323 0.00323 0.96214 D43 2.95865 0.00000 0.00000 0.00319 0.00319 2.96185 D44 -0.99735 0.00000 0.00000 0.00095 0.00095 -0.99640 D45 3.03905 0.00001 0.00000 0.00100 0.00100 3.04004 D46 1.00062 0.00000 0.00000 0.00096 0.00096 1.00158 D47 -3.11147 0.00000 0.00000 0.00096 0.00096 -3.11051 D48 0.92493 0.00000 0.00000 0.00101 0.00100 0.92594 D49 -1.11350 0.00000 0.00000 0.00097 0.00097 -1.11252 D50 1.12642 0.00000 0.00000 0.00070 0.00070 1.12713 D51 -1.12036 0.00001 0.00000 0.00075 0.00075 -1.11962 D52 3.12439 0.00000 0.00000 0.00072 0.00071 3.12511 D53 0.00334 0.00000 0.00000 -0.00465 -0.00465 -0.00131 D54 -2.16376 0.00000 0.00000 -0.00493 -0.00493 -2.16869 D55 2.10092 -0.00001 0.00000 -0.00502 -0.00502 2.09590 D56 -2.09355 0.00000 0.00000 -0.00521 -0.00521 -2.09876 D57 2.02254 0.00000 0.00000 -0.00549 -0.00549 2.01705 D58 0.00403 0.00000 0.00000 -0.00558 -0.00558 -0.00155 D59 2.17102 -0.00001 0.00000 -0.00510 -0.00510 2.16592 D60 0.00392 0.00000 0.00000 -0.00538 -0.00538 -0.00146 D61 -2.01459 -0.00001 0.00000 -0.00546 -0.00546 -2.02005 D62 0.00098 0.00001 0.00000 -0.00115 -0.00115 -0.00017 D63 1.77353 0.00002 0.00000 -0.00024 -0.00024 1.77329 D64 -1.91762 0.00002 0.00000 -0.00029 -0.00029 -1.91792 D65 -1.77158 -0.00001 0.00000 -0.00086 -0.00086 -1.77244 D66 0.00097 0.00000 0.00000 0.00005 0.00005 0.00102 D67 2.59300 0.00000 0.00000 0.00000 0.00000 2.59300 D68 1.91815 0.00000 0.00000 -0.00022 -0.00022 1.91792 D69 -2.59249 0.00001 0.00000 0.00069 0.00069 -2.59180 D70 -0.00046 0.00002 0.00000 0.00064 0.00064 0.00018 D71 2.16265 -0.00002 0.00000 -0.00244 -0.00244 2.16021 D72 -2.47013 -0.00001 0.00000 -0.00234 -0.00234 -2.47246 D73 0.18969 -0.00002 0.00000 -0.00279 -0.00279 0.18689 D74 -2.16297 0.00002 0.00000 0.00219 0.00219 -2.16078 D75 -0.18904 0.00001 0.00000 0.00191 0.00191 -0.18713 D76 2.46957 0.00001 0.00000 0.00176 0.00176 2.47133 D77 -0.30513 0.00003 0.00000 0.00400 0.00400 -0.30113 D78 1.77975 0.00000 0.00000 0.00389 0.00389 1.78364 D79 -2.37957 0.00001 0.00000 0.00397 0.00397 -2.37559 D80 0.30490 -0.00002 0.00000 -0.00368 -0.00368 0.30122 D81 -1.77999 0.00002 0.00000 -0.00349 -0.00349 -1.78349 D82 2.37906 0.00001 0.00000 -0.00315 -0.00315 2.37591 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.009890 0.001800 NO RMS Displacement 0.002064 0.001200 NO Predicted change in Energy=-4.528883D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.920275 0.354257 0.076650 2 6 0 -1.920711 1.765686 0.076476 3 1 0 -2.386815 -0.185434 0.896908 4 1 0 -2.387808 2.305255 0.896485 5 6 0 -1.597350 -0.306525 -1.094278 6 1 0 -1.734517 -1.385507 -1.146669 7 6 0 -1.598241 2.426247 -1.094755 8 1 0 -1.735882 3.505157 -1.147392 9 6 0 -0.590064 0.281197 -2.060750 10 1 0 0.407378 -0.080098 -1.774798 11 1 0 -0.762042 -0.111424 -3.071985 12 6 0 -0.589848 1.838863 -2.060275 13 1 0 -0.760240 2.232123 -3.071517 14 1 0 0.407256 2.199686 -1.772559 15 6 0 -3.422269 0.368226 -2.323843 16 1 0 -3.094084 -0.286544 -3.119439 17 6 0 -3.421975 1.751609 -2.323811 18 1 0 -3.094195 2.405879 -3.120020 19 8 0 -4.486362 -0.083874 -1.547053 20 8 0 -4.485681 2.204226 -1.546849 21 6 0 -5.284205 1.060199 -1.278713 22 1 0 -6.173293 1.060404 -1.934082 23 1 0 -5.582205 1.060370 -0.226525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411430 0.000000 3 H 1.087082 2.167310 0.000000 4 H 2.167282 1.087073 2.490689 0.000000 5 C 1.382746 2.401934 2.145400 3.377773 0.000000 6 H 2.134899 3.385376 2.458023 4.268839 1.088927 7 C 2.401883 1.382791 3.377788 2.145482 2.732771 8 H 3.385329 2.134894 4.268880 2.458090 3.814568 9 C 2.518587 2.922682 3.491962 4.009231 1.514632 10 H 3.005744 3.500591 3.867379 4.542987 2.129157 11 H 3.387073 3.844329 4.289227 4.922621 2.155719 12 C 2.922421 2.518384 4.008965 3.491792 2.559472 13 H 3.844870 3.387347 4.923284 4.289448 3.324900 14 H 3.498941 3.004450 4.541110 3.866177 3.280183 15 C 2.831704 3.157388 3.428111 3.897781 2.301618 16 H 3.464598 3.975214 4.079399 4.831552 2.518310 17 C 3.157516 2.831142 3.898297 3.427292 3.012792 18 H 3.975670 3.464751 4.832288 4.079390 3.701528 19 O 3.068090 3.555177 3.223563 4.010330 2.932741 20 O 3.555200 3.067014 4.010943 3.221981 3.853719 21 C 3.694779 3.694230 3.831423 3.830243 3.936350 22 H 4.757085 4.756492 4.889176 4.887909 4.849023 23 H 3.741690 3.741098 3.608968 3.607639 4.301217 6 7 8 9 10 6 H 0.000000 7 C 3.814542 0.000000 8 H 4.890664 1.088927 0.000000 9 C 2.218833 2.559454 3.541332 0.000000 10 H 2.585799 3.281270 4.223891 1.098724 0.000000 11 H 2.505162 3.323919 4.210947 1.098327 1.746774 12 C 3.541399 1.514630 2.218847 1.557666 2.181369 13 H 4.212067 2.155810 2.504944 2.203797 2.896753 14 H 4.222859 2.129029 2.586142 2.181353 2.279785 15 C 2.703669 3.012173 3.750769 2.845730 3.894695 16 H 2.635899 3.700828 4.484493 2.777277 3.756450 17 C 3.751623 2.300374 2.702184 3.201723 4.280246 18 H 4.485248 2.517934 2.635278 3.450652 4.500080 19 O 3.070376 3.853119 4.539385 3.946935 4.899039 20 O 4.540400 2.931040 3.068124 4.374696 5.404825 21 C 4.312679 3.935258 4.311109 4.822176 5.825848 22 H 5.128863 4.847793 5.127018 5.638764 6.680671 23 H 4.651202 4.300164 4.649643 5.375217 6.290701 11 12 13 14 15 11 H 0.000000 12 C 2.203821 0.000000 13 H 2.343548 1.098315 0.000000 14 H 2.897757 1.098722 1.746823 0.000000 15 C 2.804744 3.202320 3.334596 4.280587 0.000000 16 H 2.339089 3.451142 3.434066 4.500534 1.081390 17 C 3.332551 2.845699 2.806206 3.894568 1.383383 18 H 3.431918 2.777827 2.340917 3.757437 2.212139 19 O 4.024517 4.375287 4.644548 5.404905 1.392872 20 O 4.642603 3.946469 4.025457 4.898143 2.259527 21 C 5.003847 4.822255 5.005379 5.825380 2.244533 22 H 5.652402 5.638864 5.654010 6.680396 2.863417 23 H 5.718716 5.375158 5.719994 6.289826 3.089195 16 17 18 19 20 16 H 0.000000 17 C 2.212375 0.000000 18 H 2.692424 1.081415 0.000000 19 O 2.109956 2.259485 3.257488 0.000000 20 O 3.257840 1.392840 2.109921 2.288101 0.000000 21 C 3.162060 2.244589 3.161868 1.420375 1.420681 22 H 3.563829 2.863461 3.563369 2.074826 2.075165 23 H 4.046465 3.089177 4.046344 2.062513 2.062529 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.093574 1.806969 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 -0.813800 0.705726 1.466804 2 6 0 -0.813206 -0.705704 1.466696 3 1 0 -0.370820 1.245497 2.299969 4 1 0 -0.369544 -1.245192 2.299669 5 6 0 -1.103387 1.366431 0.287145 6 1 0 -0.964903 2.445427 0.238633 7 6 0 -1.102187 -1.366340 0.286798 8 1 0 -0.962988 -2.445237 0.238135 9 6 0 -2.082734 0.778565 -0.707542 10 1 0 -3.087940 1.139761 -0.450067 11 1 0 -1.882128 1.171170 -1.713495 12 6 0 -2.082795 -0.779101 -0.707014 13 1 0 -1.883689 -1.172378 -1.712989 14 1 0 -3.087635 -1.140023 -0.447739 15 6 0 0.755814 0.691837 -0.890031 16 1 0 0.450301 1.346544 -1.694658 17 6 0 0.755668 -0.691546 -0.889955 18 1 0 0.450721 -1.345880 -1.695134 19 8 0 1.797351 1.144081 -0.083329 20 8 0 1.796912 -1.144019 -0.083058 21 6 0 2.587369 0.000104 0.207621 22 1 0 3.494724 -0.000026 -0.422214 23 1 0 2.855344 0.000003 1.267854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534229 0.9991036 0.9274752 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 649.1520925011 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000212 -0.000057 0.000068 Ang= -0.03 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) = -500.490586466 A.U. after 8 cycles NFock= 8 Conv=0.95D-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 0.000008600 0.000001744 0.000007538 2 6 -0.000003489 -0.000001619 0.000003652 3 1 -0.000000734 0.000002155 -0.000001583 4 1 0.000002022 0.000002138 0.000000771 5 6 -0.000004364 0.000000914 -0.000015801 6 1 -0.000000501 0.000000316 -0.000001127 7 6 0.000006065 0.000007346 0.000006875 8 1 0.000001755 0.000000426 -0.000002216 9 6 -0.000003385 -0.000002577 -0.000002158 10 1 -0.000000101 0.000001904 0.000001960 11 1 0.000002792 0.000000305 -0.000001670 12 6 0.000001885 -0.000006084 -0.000001269 13 1 -0.000004846 -0.000001321 -0.000001012 14 1 0.000001021 -0.000000550 -0.000002969 15 6 -0.000038228 -0.000013309 0.000021147 16 1 -0.000015204 0.000003398 -0.000006073 17 6 0.000037766 0.000017451 -0.000014961 18 1 0.000009806 0.000005411 0.000005558 19 8 0.000073104 -0.000069207 -0.000000186 20 8 -0.000084758 -0.000067302 -0.000002455 21 6 0.000005487 0.000115974 0.000005314 22 1 0.000005216 0.000014703 -0.000000285 23 1 0.000000090 -0.000012215 0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115974 RMS 0.000024361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072773 RMS 0.000009756 Search for a saddle point. Step number 14 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 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03840 0.00033 0.00230 0.00360 0.00510 Eigenvalues --- 0.01345 0.01455 0.01498 0.01618 0.02308 Eigenvalues --- 0.02392 0.02527 0.02845 0.03196 0.03531 Eigenvalues --- 0.03620 0.04080 0.04362 0.04643 0.05144 Eigenvalues --- 0.05189 0.05472 0.06598 0.07199 0.07464 Eigenvalues --- 0.07504 0.07957 0.08524 0.09071 0.09468 Eigenvalues --- 0.09583 0.10320 0.10658 0.10964 0.11808 Eigenvalues --- 0.11868 0.12624 0.14566 0.18598 0.18930 Eigenvalues --- 0.23099 0.25493 0.25800 0.25892 0.28661 Eigenvalues --- 0.29133 0.29884 0.30415 0.31510 0.31900 Eigenvalues --- 0.31938 0.32787 0.34009 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.38063 0.38792 0.39374 Eigenvalues --- 0.41531 0.41578 0.43845 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D72 1 0.56531 0.56135 0.17539 -0.17403 -0.15254 D76 R18 D6 D65 D12 1 0.15087 -0.12171 -0.11718 0.11519 0.11516 RFO step: Lambda0=2.156458796D-10 Lambda=-1.90985400D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063972 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R2 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R3 2.61301 0.00001 0.00000 0.00005 0.00005 2.61306 R4 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R5 2.61310 0.00000 0.00000 -0.00004 -0.00004 2.61306 R6 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R7 2.86224 0.00000 0.00000 -0.00002 -0.00002 2.86222 R8 4.34943 0.00000 0.00000 -0.00070 -0.00070 4.34873 R9 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05777 R10 2.86224 0.00000 0.00000 0.00001 0.00001 2.86225 R11 4.34708 0.00001 0.00000 0.00076 0.00076 4.34784 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07628 R13 2.07554 0.00000 0.00000 0.00001 0.00001 2.07555 R14 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R15 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07550 R16 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R17 2.04353 0.00000 0.00000 0.00003 0.00003 2.04356 R18 2.61421 0.00001 0.00000 0.00004 0.00004 2.61426 R19 2.63215 -0.00003 0.00000 -0.00015 -0.00015 2.63200 R20 2.04358 0.00000 0.00000 -0.00002 -0.00002 2.04356 R21 2.63209 0.00002 0.00000 0.00015 0.00015 2.63224 R22 2.68412 0.00007 0.00000 0.00054 0.00054 2.68466 R23 2.68470 -0.00007 0.00000 -0.00058 -0.00058 2.68412 R24 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R25 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 A1 2.09026 0.00000 0.00000 -0.00005 -0.00005 2.09022 A2 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 A3 2.09664 0.00000 0.00000 -0.00003 -0.00003 2.09661 A4 2.09023 0.00000 0.00000 0.00003 0.00003 2.09026 A5 2.06887 0.00000 0.00000 0.00001 0.00001 2.06888 A6 2.09672 0.00000 0.00000 0.00002 0.00002 2.09674 A7 2.07697 0.00000 0.00000 -0.00008 -0.00008 2.07689 A8 2.10624 0.00000 0.00000 0.00008 0.00008 2.10632 A9 1.69826 0.00000 0.00000 -0.00002 -0.00002 1.69824 A10 2.02368 0.00000 0.00000 -0.00007 -0.00007 2.02361 A11 1.73646 0.00000 0.00000 0.00011 0.00011 1.73657 A12 1.64352 0.00000 0.00000 0.00010 0.00010 1.64362 A13 2.07690 0.00000 0.00000 0.00010 0.00010 2.07700 A14 2.10591 0.00000 0.00000 -0.00006 -0.00006 2.10585 A15 1.69871 0.00000 0.00000 -0.00006 -0.00006 1.69865 A16 2.02370 0.00000 0.00000 0.00004 0.00004 2.02374 A17 1.73609 0.00000 0.00000 -0.00004 -0.00004 1.73604 A18 1.64436 0.00000 0.00000 -0.00009 -0.00009 1.64427 A19 1.88606 0.00000 0.00000 0.00005 0.00005 1.88611 A20 1.92266 0.00000 0.00000 -0.00001 -0.00001 1.92265 A21 1.96918 0.00000 0.00000 -0.00003 -0.00003 1.96914 A22 1.83819 0.00000 0.00000 -0.00001 -0.00001 1.83818 A23 1.90564 0.00000 0.00000 0.00001 0.00001 1.90565 A24 1.93668 0.00000 0.00000 0.00000 0.00000 1.93668 A25 1.96916 0.00000 0.00000 0.00005 0.00005 1.96921 A26 1.92280 0.00000 0.00000 0.00001 0.00001 1.92281 A27 1.88589 0.00000 0.00000 -0.00005 -0.00005 1.88584 A28 1.93666 0.00000 0.00000 -0.00002 -0.00002 1.93664 A29 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.83828 0.00000 0.00000 0.00002 0.00002 1.83830 A31 1.54569 0.00000 0.00000 0.00025 0.00025 1.54594 A32 1.86814 0.00000 0.00000 0.00013 0.00013 1.86827 A33 1.78508 0.00000 0.00000 -0.00009 -0.00009 1.78499 A34 2.22112 0.00000 0.00000 -0.00029 -0.00029 2.22082 A35 2.03266 -0.00001 0.00000 0.00006 0.00006 2.03272 A36 1.90152 0.00001 0.00000 0.00007 0.00007 1.90159 A37 1.86863 0.00000 0.00000 -0.00014 -0.00014 1.86850 A38 1.54644 0.00000 0.00000 -0.00010 -0.00010 1.54633 A39 1.78454 0.00001 0.00000 -0.00003 -0.00003 1.78451 A40 2.22064 0.00000 0.00000 0.00027 0.00027 2.22090 A41 1.90161 -0.00001 0.00000 -0.00009 -0.00009 1.90151 A42 2.03262 0.00000 0.00000 -0.00002 -0.00002 2.03260 A43 1.84735 -0.00002 0.00000 -0.00024 -0.00024 1.84711 A44 1.84716 0.00001 0.00000 0.00012 0.00012 1.84728 A45 1.87260 0.00001 0.00000 0.00001 0.00001 1.87260 A46 1.91793 0.00001 0.00000 0.00003 0.00003 1.91796 A47 1.91236 -0.00001 0.00000 -0.00034 -0.00034 1.91203 A48 1.91803 -0.00002 0.00000 -0.00011 -0.00011 1.91792 A49 1.91201 0.00001 0.00000 0.00036 0.00036 1.91237 A50 1.93002 0.00000 0.00000 0.00005 0.00005 1.93006 D1 -0.00027 0.00000 0.00000 0.00001 0.00001 -0.00025 D2 -2.89311 0.00000 0.00000 -0.00027 -0.00027 -2.89338 D3 2.89291 0.00000 0.00000 -0.00036 -0.00036 2.89256 D4 0.00007 0.00000 0.00000 -0.00064 -0.00064 -0.00057 D5 -2.98714 0.00000 0.00000 -0.00002 -0.00002 -2.98716 D6 0.58057 0.00000 0.00000 0.00019 0.00019 0.58075 D7 -1.15214 0.00000 0.00000 0.00007 0.00007 -1.15208 D8 -0.09490 0.00000 0.00000 -0.00039 -0.00039 -0.09529 D9 -2.81037 0.00000 0.00000 -0.00019 -0.00019 -2.81056 D10 1.74010 0.00000 0.00000 -0.00030 -0.00030 1.73980 D11 2.98735 0.00000 0.00000 0.00006 0.00006 2.98742 D12 -0.58137 0.00000 0.00000 0.00029 0.00029 -0.58108 D13 1.15254 0.00000 0.00000 0.00013 0.00013 1.15267 D14 0.09546 0.00000 0.00000 -0.00022 -0.00022 0.09524 D15 2.80992 0.00000 0.00000 0.00000 0.00000 2.80993 D16 -1.73935 0.00000 0.00000 -0.00016 -0.00016 -1.73951 D17 1.55925 0.00000 0.00000 0.00070 0.00070 1.55995 D18 -2.72432 0.00000 0.00000 0.00071 0.00071 -2.72361 D19 -0.54941 0.00000 0.00000 0.00068 0.00068 -0.54873 D20 -1.16861 0.00000 0.00000 0.00091 0.00091 -1.16770 D21 0.83101 0.00000 0.00000 0.00092 0.00092 0.83193 D22 3.00592 0.00000 0.00000 0.00088 0.00088 3.00680 D23 -2.96054 0.00000 0.00000 0.00075 0.00075 -2.95979 D24 -0.96092 0.00000 0.00000 0.00076 0.00076 -0.96016 D25 1.21399 0.00000 0.00000 0.00073 0.00073 1.21472 D26 -3.03969 0.00000 0.00000 0.00078 0.00078 -3.03891 D27 0.99663 0.00000 0.00000 0.00097 0.00097 0.99760 D28 -1.00131 -0.00001 0.00000 0.00089 0.00089 -1.00042 D29 -0.92553 0.00000 0.00000 0.00071 0.00071 -0.92482 D30 3.11078 0.00000 0.00000 0.00090 0.00090 3.11168 D31 1.11285 -0.00001 0.00000 0.00082 0.00082 1.11366 D32 1.11987 0.00000 0.00000 0.00068 0.00068 1.12055 D33 -1.12700 0.00000 0.00000 0.00087 0.00087 -1.12613 D34 -3.12494 -0.00001 0.00000 0.00079 0.00079 -3.12415 D35 0.55155 0.00000 0.00000 0.00058 0.00058 0.55213 D36 2.72653 0.00000 0.00000 0.00059 0.00059 2.72712 D37 -1.55695 0.00000 0.00000 0.00059 0.00059 -1.55636 D38 -3.00478 0.00000 0.00000 0.00081 0.00081 -3.00396 D39 -0.82980 0.00000 0.00000 0.00083 0.00083 -0.82898 D40 1.16990 0.00000 0.00000 0.00082 0.00082 1.17072 D41 -1.21284 0.00000 0.00000 0.00072 0.00072 -1.21211 D42 0.96214 0.00000 0.00000 0.00074 0.00074 0.96288 D43 2.96185 0.00000 0.00000 0.00073 0.00073 2.96258 D44 -0.99640 0.00000 0.00000 0.00094 0.00094 -0.99546 D45 3.04004 0.00000 0.00000 0.00072 0.00072 3.04077 D46 1.00158 -0.00001 0.00000 0.00077 0.00077 1.00236 D47 -3.11051 0.00000 0.00000 0.00087 0.00087 -3.10964 D48 0.92594 0.00000 0.00000 0.00065 0.00065 0.92659 D49 -1.11252 -0.00001 0.00000 0.00070 0.00070 -1.11183 D50 1.12713 0.00000 0.00000 0.00085 0.00085 1.12798 D51 -1.11962 0.00000 0.00000 0.00064 0.00064 -1.11898 D52 3.12511 -0.00001 0.00000 0.00068 0.00068 3.12579 D53 -0.00131 0.00000 0.00000 -0.00097 -0.00097 -0.00228 D54 -2.16869 0.00000 0.00000 -0.00100 -0.00100 -2.16969 D55 2.09590 0.00000 0.00000 -0.00101 -0.00101 2.09490 D56 -2.09876 0.00000 0.00000 -0.00102 -0.00102 -2.09977 D57 2.01705 0.00000 0.00000 -0.00104 -0.00104 2.01600 D58 -0.00155 0.00000 0.00000 -0.00105 -0.00105 -0.00260 D59 2.16592 0.00000 0.00000 -0.00101 -0.00101 2.16491 D60 -0.00146 0.00000 0.00000 -0.00104 -0.00104 -0.00250 D61 -2.02005 0.00000 0.00000 -0.00105 -0.00105 -2.02110 D62 -0.00017 0.00000 0.00000 -0.00107 -0.00107 -0.00124 D63 1.77329 0.00000 0.00000 -0.00120 -0.00120 1.77209 D64 -1.91792 -0.00001 0.00000 -0.00093 -0.00093 -1.91885 D65 -1.77244 0.00000 0.00000 -0.00138 -0.00138 -1.77383 D66 0.00102 0.00000 0.00000 -0.00151 -0.00151 -0.00049 D67 2.59300 -0.00001 0.00000 -0.00124 -0.00124 2.59175 D68 1.91792 -0.00001 0.00000 -0.00109 -0.00109 1.91684 D69 -2.59180 -0.00001 0.00000 -0.00122 -0.00122 -2.59302 D70 0.00018 -0.00001 0.00000 -0.00095 -0.00095 -0.00077 D71 2.16021 0.00000 0.00000 0.00106 0.00106 2.16127 D72 -2.47246 0.00000 0.00000 0.00131 0.00131 -2.47115 D73 0.18689 0.00000 0.00000 0.00093 0.00093 0.18782 D74 -2.16078 0.00000 0.00000 0.00068 0.00068 -2.16010 D75 -0.18713 0.00001 0.00000 0.00047 0.00047 -0.18665 D76 2.47133 0.00000 0.00000 0.00082 0.00082 2.47215 D77 -0.30113 0.00000 0.00000 -0.00064 -0.00064 -0.30178 D78 1.78364 -0.00001 0.00000 -0.00076 -0.00076 1.78288 D79 -2.37559 -0.00001 0.00000 -0.00089 -0.00089 -2.37649 D80 0.30122 0.00000 0.00000 0.00011 0.00011 0.30133 D81 -1.78349 -0.00001 0.00000 0.00013 0.00013 -1.78336 D82 2.37591 -0.00001 0.00000 -0.00009 -0.00009 2.37581 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002825 0.001800 NO RMS Displacement 0.000640 0.001200 YES Predicted change in Energy=-9.538878D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919987 0.354107 0.076610 2 6 0 -1.920939 1.765539 0.076530 3 1 0 -2.386390 -0.185760 0.896821 4 1 0 -2.388267 2.304915 0.896540 5 6 0 -1.597175 -0.306491 -1.094485 6 1 0 -1.733977 -1.385526 -1.146812 7 6 0 -1.598328 2.426300 -1.094527 8 1 0 -1.736255 3.505169 -1.147206 9 6 0 -0.590246 0.281446 -2.061180 10 1 0 0.407269 -0.080242 -1.775984 11 1 0 -0.762887 -0.110607 -3.072526 12 6 0 -0.589659 1.839108 -2.059887 13 1 0 -0.759475 2.232913 -3.071007 14 1 0 0.407397 2.199539 -1.771496 15 6 0 -3.422365 0.367718 -2.323254 16 1 0 -3.094878 -0.287439 -3.118842 17 6 0 -3.421920 1.751124 -2.324254 18 1 0 -3.093640 2.404986 -3.120577 19 8 0 -4.485964 -0.083749 -1.545558 20 8 0 -4.485952 2.204340 -1.547940 21 6 0 -5.284205 1.060757 -1.278728 22 1 0 -6.173066 1.060152 -1.934398 23 1 0 -5.582516 1.061679 -0.226632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411433 0.000000 3 H 1.087076 2.167278 0.000000 4 H 2.167308 1.087078 2.490677 0.000000 5 C 1.382773 2.401959 2.145398 3.377788 0.000000 6 H 2.134873 3.385370 2.457949 4.268810 1.088930 7 C 2.401877 1.382772 3.377776 2.145481 2.732792 8 H 3.385361 2.134935 4.268920 2.458175 3.814561 9 C 2.518658 2.922855 3.492017 4.009416 1.514621 10 H 3.006141 3.501324 3.867758 4.543829 2.129184 11 H 3.387019 3.844160 4.289187 4.922408 2.155703 12 C 2.922263 2.518332 4.008797 3.491766 2.559431 13 H 3.845022 3.387392 4.923463 4.289473 3.325200 14 H 3.498261 3.004114 4.540354 3.865909 3.279762 15 C 2.831372 3.157078 3.427603 3.897328 2.301249 16 H 3.464514 3.975330 4.078951 4.831449 2.518233 17 C 3.157785 2.831415 3.898610 3.427629 3.012608 18 H 3.975622 3.464911 4.832355 4.079803 3.700887 19 O 3.067146 3.553926 3.222395 4.008727 2.932266 20 O 3.556220 3.067693 4.012181 3.222714 3.854209 21 C 3.695167 3.693914 3.831990 3.829645 3.936687 22 H 4.757240 4.756257 4.889479 4.887571 4.848912 23 H 3.742556 3.740918 3.610190 3.606991 4.302092 6 7 8 9 10 6 H 0.000000 7 C 3.814598 0.000000 8 H 4.890695 1.088924 0.000000 9 C 2.218781 2.559501 3.541337 0.000000 10 H 2.585451 3.281700 4.224361 1.098722 0.000000 11 H 2.505357 3.323603 4.210479 1.098331 1.746770 12 C 3.541389 1.514638 2.218880 1.557662 2.181369 13 H 4.212515 2.155816 2.504744 2.203772 2.896388 14 H 4.222370 2.128999 2.586436 2.181350 2.279786 15 C 2.703430 3.012414 3.750953 2.845527 3.894389 16 H 2.635669 3.701606 4.485206 2.777672 3.756491 17 C 3.751546 2.300778 2.702514 3.201178 4.279859 18 H 4.484687 2.518192 2.635733 3.449453 4.498961 19 O 3.070351 3.852560 4.538713 3.946626 4.898657 20 O 4.541080 2.931420 3.068156 4.374639 5.405084 21 C 4.313447 3.935013 4.310498 4.822117 5.825978 22 H 5.129049 4.847677 5.126701 5.638292 6.680299 23 H 4.652611 4.299905 4.648851 5.375601 6.291422 11 12 13 14 15 11 H 0.000000 12 C 2.203822 0.000000 13 H 2.343523 1.098310 0.000000 14 H 2.898106 1.098726 1.746835 0.000000 15 C 2.804109 3.202901 3.336026 4.281013 0.000000 16 H 2.339144 3.452493 3.436360 4.501813 1.081406 17 C 3.331128 2.845933 2.806844 3.894905 1.383406 18 H 3.429713 2.777626 2.341024 3.757591 2.212294 19 O 4.024135 4.375284 4.645497 5.404575 1.392795 20 O 4.641612 3.946719 4.025815 4.898455 2.259537 21 C 5.003211 4.822323 5.005936 5.825288 2.244501 22 H 5.651199 5.638879 5.654575 6.680361 2.863046 23 H 5.718583 5.375299 5.720488 6.289704 3.089280 16 17 18 19 20 16 H 0.000000 17 C 2.212253 0.000000 18 H 2.692426 1.081403 0.000000 19 O 2.109937 2.259495 3.257768 0.000000 20 O 3.257573 1.392922 2.109971 2.288090 0.000000 21 C 3.161773 2.244513 3.161951 1.420662 1.420375 22 H 3.562885 2.863256 3.563489 2.075095 2.074817 23 H 4.046398 3.089259 4.046466 2.062521 2.062518 21 22 23 21 C 0.000000 22 H 1.104526 0.000000 23 H 1.093570 1.806991 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 -0.814076 0.706956 1.466194 2 6 0 -0.812861 -0.704475 1.467283 3 1 0 -0.371247 1.247580 2.298877 4 1 0 -0.368903 -1.243095 2.300667 5 6 0 -1.103632 1.366545 0.285872 6 1 0 -0.965600 2.445566 0.236576 7 6 0 -1.101974 -1.366245 0.288075 8 1 0 -0.962407 -2.445127 0.240207 9 6 0 -2.082603 0.777621 -0.708544 10 1 0 -3.087879 1.139332 -0.452076 11 1 0 -1.881392 1.168897 -1.714898 12 6 0 -2.082938 -0.780039 -0.706007 13 1 0 -1.884412 -1.174622 -1.711579 14 1 0 -3.087712 -1.140445 -0.445747 15 6 0 0.755831 0.691727 -0.890038 16 1 0 0.450941 1.346176 -1.695134 17 6 0 0.755671 -0.691679 -0.889930 18 1 0 0.450252 -1.346249 -1.694722 19 8 0 1.796839 1.144041 -0.082826 20 8 0 1.797318 -1.144049 -0.083355 21 6 0 2.587395 -0.000084 0.207485 22 1 0 3.494512 0.000178 -0.422686 23 1 0 2.855716 -0.000098 1.267626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534381 0.9991150 0.9274793 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 649.1534958563 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000325 -0.000005 -0.000047 Ang= 0.04 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) = -500.490586464 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 -0.000002469 0.000000268 -0.000002040 2 6 0.000006805 -0.000000868 0.000002359 3 1 0.000002966 -0.000001679 0.000000983 4 1 0.000002510 -0.000000866 0.000000122 5 6 0.000004035 -0.000000819 0.000005812 6 1 -0.000005979 0.000000806 -0.000005418 7 6 -0.000004066 -0.000002897 -0.000009900 8 1 0.000002605 0.000000071 0.000002308 9 6 -0.000000070 0.000003902 -0.000001970 10 1 0.000000141 0.000002740 0.000001847 11 1 0.000002064 -0.000001606 -0.000000788 12 6 0.000001471 0.000001556 -0.000000155 13 1 -0.000002969 -0.000001161 -0.000001258 14 1 0.000000596 0.000000329 -0.000004031 15 6 0.000024133 -0.000000937 -0.000015121 16 1 0.000011223 -0.000005616 0.000008071 17 6 -0.000020637 -0.000005406 0.000018263 18 1 -0.000011223 -0.000002946 -0.000004436 19 8 -0.000057403 0.000054949 -0.000000887 20 8 0.000050658 0.000054885 0.000000782 21 6 -0.000002567 -0.000091250 0.000002185 22 1 -0.000002484 -0.000011923 0.000002451 23 1 0.000000664 0.000008468 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091250 RMS 0.000018195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057099 RMS 0.000007402 Search for a saddle point. Step number 15 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 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03819 -0.00099 0.00221 0.00363 0.00505 Eigenvalues --- 0.01346 0.01443 0.01500 0.01614 0.02302 Eigenvalues --- 0.02428 0.02537 0.02818 0.03195 0.03539 Eigenvalues --- 0.03627 0.04080 0.04362 0.04655 0.05124 Eigenvalues --- 0.05191 0.05469 0.06438 0.07202 0.07460 Eigenvalues --- 0.07505 0.07953 0.08525 0.09063 0.09570 Eigenvalues --- 0.09585 0.10307 0.10658 0.10977 0.11808 Eigenvalues --- 0.11868 0.12635 0.14567 0.18600 0.18914 Eigenvalues --- 0.23124 0.25489 0.25809 0.25892 0.28660 Eigenvalues --- 0.29144 0.29884 0.30415 0.31510 0.31899 Eigenvalues --- 0.31933 0.32790 0.34013 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.38103 0.38792 0.39407 Eigenvalues --- 0.41532 0.41580 0.43843 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D72 1 0.56483 0.56160 0.17508 -0.17474 -0.15360 D76 R18 D6 D12 D65 1 0.15266 -0.12129 -0.11682 0.11547 0.11462 RFO step: Lambda0=6.797614555D-12 Lambda=-9.91911898D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06641414 RMS(Int)= 0.00244739 Iteration 2 RMS(Cart)= 0.00310115 RMS(Int)= 0.00065312 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00065311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00022 0.00045 2.66767 R2 2.05428 0.00000 0.00000 0.00005 0.00005 2.05433 R3 2.61306 0.00000 0.00000 0.00070 0.00078 2.61384 R4 2.05428 0.00000 0.00000 0.00013 0.00013 2.05441 R5 2.61306 0.00000 0.00000 -0.00131 -0.00117 2.61189 R6 2.05778 0.00000 0.00000 -0.00047 -0.00047 2.05731 R7 2.86222 0.00000 0.00000 -0.00070 -0.00065 2.86157 R8 4.34873 0.00000 0.00000 -0.01570 -0.01579 4.33294 R9 2.05777 0.00000 0.00000 0.00045 0.00045 2.05822 R10 2.86225 0.00000 0.00000 0.00027 0.00029 2.86254 R11 4.34784 0.00000 0.00000 0.02262 0.02253 4.37037 R12 2.07628 0.00000 0.00000 0.00026 0.00026 2.07654 R13 2.07555 0.00000 0.00000 -0.00140 -0.00140 2.07414 R14 2.94355 0.00000 0.00000 0.00088 0.00096 2.94451 R15 2.07550 0.00000 0.00000 0.00149 0.00149 2.07700 R16 2.07629 0.00000 0.00000 -0.00029 -0.00029 2.07600 R17 2.04356 0.00000 0.00000 0.00033 0.00033 2.04389 R18 2.61426 0.00000 0.00000 -0.00087 -0.00167 2.61259 R19 2.63200 0.00002 0.00000 -0.00265 -0.00286 2.62914 R20 2.04356 0.00000 0.00000 -0.00072 -0.00072 2.04284 R21 2.63224 -0.00001 0.00000 -0.00009 -0.00020 2.63204 R22 2.68466 -0.00006 0.00000 0.02225 0.02264 2.70730 R23 2.68412 0.00006 0.00000 -0.02107 -0.02065 2.66347 R24 2.08725 0.00000 0.00000 -0.00053 -0.00053 2.08672 R25 2.06655 0.00000 0.00000 0.00037 0.00037 2.06692 A1 2.09022 0.00000 0.00000 -0.00060 -0.00024 2.08998 A2 2.06899 0.00000 0.00000 -0.00125 -0.00202 2.06697 A3 2.09661 0.00000 0.00000 0.00338 0.00375 2.10036 A4 2.09026 0.00000 0.00000 0.00093 0.00126 2.09152 A5 2.06888 0.00000 0.00000 0.00090 0.00019 2.06907 A6 2.09674 0.00000 0.00000 -0.00299 -0.00264 2.09410 A7 2.07689 0.00000 0.00000 -0.00087 -0.00081 2.07608 A8 2.10632 0.00000 0.00000 -0.01612 -0.01730 2.08903 A9 1.69824 0.00000 0.00000 0.01684 0.01718 1.71541 A10 2.02361 0.00000 0.00000 0.00560 0.00634 2.02995 A11 1.73657 0.00000 0.00000 -0.00960 -0.00927 1.72730 A12 1.64362 0.00000 0.00000 0.01963 0.01907 1.66269 A13 2.07700 0.00000 0.00000 0.00185 0.00188 2.07888 A14 2.10585 0.00000 0.00000 0.01601 0.01486 2.12071 A15 1.69865 0.00000 0.00000 -0.01087 -0.01049 1.68815 A16 2.02374 0.00000 0.00000 -0.00651 -0.00577 2.01797 A17 1.73604 0.00000 0.00000 0.00707 0.00743 1.74347 A18 1.64427 0.00000 0.00000 -0.02327 -0.02395 1.62032 A19 1.88611 0.00000 0.00000 -0.00765 -0.00670 1.87941 A20 1.92265 0.00000 0.00000 0.00695 0.00814 1.93079 A21 1.96914 0.00000 0.00000 -0.00130 -0.00477 1.96438 A22 1.83818 0.00000 0.00000 0.00368 0.00316 1.84135 A23 1.90565 0.00000 0.00000 -0.00016 0.00088 1.90653 A24 1.93668 0.00000 0.00000 -0.00146 -0.00046 1.93622 A25 1.96921 0.00000 0.00000 0.00086 -0.00253 1.96668 A26 1.92281 0.00000 0.00000 -0.00704 -0.00598 1.91682 A27 1.88584 0.00000 0.00000 0.00740 0.00846 1.89430 A28 1.93664 0.00000 0.00000 0.00233 0.00323 1.93987 A29 1.90562 0.00000 0.00000 0.00112 0.00222 1.90784 A30 1.83830 0.00000 0.00000 -0.00481 -0.00532 1.83298 A31 1.54594 -0.00001 0.00000 0.02390 0.02462 1.57056 A32 1.86827 0.00000 0.00000 0.00274 0.00109 1.86937 A33 1.78499 0.00001 0.00000 -0.02017 -0.01902 1.76597 A34 2.22082 0.00001 0.00000 -0.01223 -0.01246 2.20836 A35 2.03272 0.00000 0.00000 -0.00442 -0.00426 2.02846 A36 1.90159 -0.00001 0.00000 0.01078 0.01083 1.91242 A37 1.86850 0.00000 0.00000 -0.00314 -0.00481 1.86369 A38 1.54633 0.00000 0.00000 -0.02934 -0.02843 1.51790 A39 1.78451 0.00000 0.00000 0.03273 0.03358 1.81809 A40 2.22090 0.00000 0.00000 0.01173 0.01130 2.23220 A41 1.90151 0.00001 0.00000 -0.00820 -0.00802 1.89349 A42 2.03260 0.00000 0.00000 -0.00074 -0.00040 2.03220 A43 1.84711 0.00002 0.00000 -0.00541 -0.00634 1.84077 A44 1.84728 -0.00001 0.00000 0.01237 0.01178 1.85906 A45 1.87260 0.00000 0.00000 0.00230 0.00216 1.87476 A46 1.91796 -0.00001 0.00000 0.00001 0.00015 1.91811 A47 1.91203 0.00001 0.00000 -0.00940 -0.00948 1.90255 A48 1.91792 0.00001 0.00000 -0.00048 -0.00026 1.91766 A49 1.91237 -0.00001 0.00000 0.00878 0.00863 1.92100 A50 1.93006 0.00000 0.00000 -0.00111 -0.00113 1.92893 D1 -0.00025 0.00000 0.00000 0.01818 0.01817 0.01792 D2 -2.89338 0.00000 0.00000 0.02376 0.02384 -2.86954 D3 2.89256 0.00000 0.00000 0.02554 0.02545 2.91800 D4 -0.00057 0.00000 0.00000 0.03113 0.03111 0.03054 D5 -2.98716 0.00000 0.00000 -0.01067 -0.01062 -2.99778 D6 0.58075 0.00000 0.00000 0.01811 0.01762 0.59837 D7 -1.15208 0.00000 0.00000 -0.01197 -0.01130 -1.16338 D8 -0.09529 0.00000 0.00000 -0.00387 -0.00389 -0.09918 D9 -2.81056 0.00000 0.00000 0.02491 0.02434 -2.78622 D10 1.73980 0.00000 0.00000 -0.00517 -0.00458 1.73522 D11 2.98742 0.00000 0.00000 -0.01285 -0.01289 2.97453 D12 -0.58108 0.00000 0.00000 0.01559 0.01608 -0.56500 D13 1.15267 0.00000 0.00000 -0.01508 -0.01576 1.13691 D14 0.09524 0.00000 0.00000 -0.00781 -0.00779 0.08745 D15 2.80993 0.00000 0.00000 0.02062 0.02118 2.83111 D16 -1.73951 0.00000 0.00000 -0.01005 -0.01066 -1.75017 D17 1.55995 0.00000 0.00000 -0.12161 -0.12160 1.43834 D18 -2.72361 0.00000 0.00000 -0.11781 -0.11730 -2.84091 D19 -0.54873 0.00000 0.00000 -0.11536 -0.11520 -0.66394 D20 -1.16770 0.00000 0.00000 -0.09236 -0.09262 -1.26033 D21 0.83193 0.00000 0.00000 -0.08856 -0.08832 0.74361 D22 3.00680 0.00000 0.00000 -0.08611 -0.08622 2.92058 D23 -2.95979 0.00000 0.00000 -0.09269 -0.09332 -3.05311 D24 -0.96016 0.00000 0.00000 -0.08889 -0.08901 -1.04917 D25 1.21472 0.00000 0.00000 -0.08644 -0.08692 1.12780 D26 -3.03891 0.00000 0.00000 -0.07976 -0.07979 -3.11871 D27 0.99760 0.00000 0.00000 -0.07620 -0.07613 0.92146 D28 -1.00042 0.00000 0.00000 -0.08043 -0.08032 -1.08074 D29 -0.92482 0.00000 0.00000 -0.07848 -0.07835 -1.00318 D30 3.11168 0.00000 0.00000 -0.07492 -0.07469 3.03699 D31 1.11366 0.00000 0.00000 -0.07916 -0.07887 1.03479 D32 1.12055 0.00000 0.00000 -0.06991 -0.06917 1.05138 D33 -1.12613 0.00000 0.00000 -0.06635 -0.06551 -1.19163 D34 -3.12415 0.00000 0.00000 -0.07058 -0.06969 3.08935 D35 0.55213 0.00000 0.00000 -0.11306 -0.11308 0.43905 D36 2.72712 0.00000 0.00000 -0.11475 -0.11525 2.61187 D37 -1.55636 0.00000 0.00000 -0.12008 -0.12008 -1.67644 D38 -3.00396 0.00000 0.00000 -0.08372 -0.08349 -3.08746 D39 -0.82898 0.00000 0.00000 -0.08540 -0.08566 -0.91464 D40 1.17072 0.00000 0.00000 -0.09073 -0.09049 1.08023 D41 -1.21211 0.00000 0.00000 -0.08893 -0.08831 -1.30042 D42 0.96288 0.00000 0.00000 -0.09062 -0.09048 0.87240 D43 2.96258 0.00000 0.00000 -0.09595 -0.09531 2.86727 D44 -0.99546 0.00000 0.00000 -0.07413 -0.07418 -1.06964 D45 3.04077 0.00000 0.00000 -0.07501 -0.07505 2.96572 D46 1.00236 0.00000 0.00000 -0.07017 -0.07022 0.93213 D47 -3.10964 0.00000 0.00000 -0.07488 -0.07510 3.09844 D48 0.92659 0.00000 0.00000 -0.07576 -0.07597 0.85062 D49 -1.11183 0.00000 0.00000 -0.07092 -0.07114 -1.18297 D50 1.12798 0.00000 0.00000 -0.06414 -0.06500 1.06297 D51 -1.11898 0.00000 0.00000 -0.06502 -0.06587 -1.18485 D52 3.12579 0.00000 0.00000 -0.06018 -0.06105 3.06475 D53 -0.00228 0.00000 0.00000 0.15133 0.15115 0.14888 D54 -2.16969 0.00000 0.00000 0.15816 0.15845 -2.01124 D55 2.09490 0.00000 0.00000 0.16201 0.16174 2.25664 D56 -2.09977 0.00000 0.00000 0.16193 0.16205 -1.93772 D57 2.01600 0.00000 0.00000 0.16877 0.16934 2.18534 D58 -0.00260 0.00000 0.00000 0.17262 0.17264 0.17004 D59 2.16491 0.00000 0.00000 0.15840 0.15795 2.32286 D60 -0.00250 0.00000 0.00000 0.16523 0.16525 0.16275 D61 -2.02110 0.00000 0.00000 0.16908 0.16854 -1.85256 D62 -0.00124 0.00000 0.00000 0.08451 0.08438 0.08314 D63 1.77209 0.00000 0.00000 0.04803 0.04734 1.81943 D64 -1.91885 0.00000 0.00000 0.05209 0.05173 -1.86712 D65 -1.77383 0.00001 0.00000 0.05591 0.05647 -1.71735 D66 -0.00049 0.00001 0.00000 0.01943 0.01944 0.01894 D67 2.59175 0.00001 0.00000 0.02349 0.02382 2.61557 D68 1.91684 0.00001 0.00000 0.06749 0.06789 1.98472 D69 -2.59302 0.00001 0.00000 0.03101 0.03085 -2.56217 D70 -0.00077 0.00001 0.00000 0.03506 0.03523 0.03446 D71 2.16127 0.00000 0.00000 -0.05179 -0.05299 2.10827 D72 -2.47115 0.00000 0.00000 -0.03596 -0.03571 -2.50686 D73 0.18782 0.00000 0.00000 -0.04959 -0.04938 0.13845 D74 -2.16010 0.00000 0.00000 -0.01835 -0.01695 -2.17705 D75 -0.18665 0.00000 0.00000 -0.00978 -0.00983 -0.19648 D76 2.47215 0.00000 0.00000 -0.00144 -0.00148 2.47067 D77 -0.30178 0.00000 0.00000 0.04407 0.04364 -0.25814 D78 1.78288 0.00001 0.00000 0.04486 0.04468 1.82756 D79 -2.37649 0.00001 0.00000 0.03743 0.03732 -2.33916 D80 0.30133 0.00000 0.00000 -0.02059 -0.02034 0.28098 D81 -1.78336 0.00001 0.00000 -0.02170 -0.02165 -1.80501 D82 2.37581 0.00001 0.00000 -0.02567 -0.02567 2.35014 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.283743 0.001800 NO RMS Displacement 0.066490 0.001200 NO Predicted change in Energy=-2.801296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948594 0.368946 0.076230 2 6 0 -1.890756 1.779424 0.080199 3 1 0 -2.442775 -0.152927 0.891843 4 1 0 -2.325586 2.336254 0.906486 5 6 0 -1.636474 -0.299602 -1.093737 6 1 0 -1.807655 -1.373327 -1.148867 7 6 0 -1.560956 2.430304 -1.093658 8 1 0 -1.665668 3.513128 -1.146575 9 6 0 -0.572841 0.258620 -2.015749 10 1 0 0.405139 -0.057970 -1.627396 11 1 0 -0.651639 -0.191034 -3.013899 12 6 0 -0.612306 1.813953 -2.101011 13 1 0 -0.875324 2.148959 -3.114231 14 1 0 0.395266 2.213312 -1.921646 15 6 0 -3.409025 0.410515 -2.363047 16 1 0 -3.053763 -0.185962 -3.192396 17 6 0 -3.432368 1.791051 -2.292725 18 1 0 -3.120434 2.499701 -3.047128 19 8 0 -4.480835 -0.110932 -1.645429 20 8 0 -4.501330 2.174230 -1.486230 21 6 0 -5.282308 1.019103 -1.280569 22 1 0 -6.185929 1.059229 -1.913982 23 1 0 -5.557264 0.935003 -0.225271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411669 0.000000 3 H 1.087102 2.167365 0.000000 4 H 2.168352 1.087146 2.491982 0.000000 5 C 1.383185 2.401070 2.148061 3.379868 0.000000 6 H 2.134536 3.384870 2.461148 4.272437 1.088681 7 C 2.401686 1.382155 3.375337 2.143381 2.730950 8 H 3.385436 2.135737 4.266030 2.456743 3.813208 9 C 2.506241 2.905640 3.481396 3.991007 1.514276 10 H 2.936777 3.400446 3.803446 4.428287 2.123996 11 H 3.397730 3.871893 4.297027 4.955674 2.160719 12 C 2.934977 2.528499 4.021991 3.500453 2.555511 13 H 3.807807 3.372246 4.878956 4.278376 3.264536 14 H 3.589830 3.069453 4.644275 3.926383 3.335887 15 C 2.843354 3.185672 3.441717 3.946158 2.292892 16 H 3.494744 3.990640 4.129819 4.867510 2.534954 17 C 3.136226 2.829748 3.860029 3.428873 3.005601 18 H 3.958369 3.436725 4.796994 4.036033 3.722092 19 O 3.099458 3.641394 3.254720 4.140785 2.903507 20 O 3.495253 3.069962 3.912613 3.238087 3.805430 21 C 3.657492 3.732613 3.762442 3.906444 3.881494 22 H 4.732065 4.789984 4.832512 4.948544 4.818378 23 H 3.665218 3.774870 3.483041 3.699747 4.201319 6 7 8 9 10 6 H 0.000000 7 C 3.812022 0.000000 8 H 4.888518 1.089162 0.000000 9 C 2.222499 2.557896 3.541406 0.000000 10 H 2.618322 3.215884 4.155980 1.098859 0.000000 11 H 2.492496 3.374254 4.270359 1.097589 1.748392 12 C 3.534712 1.514789 2.215337 1.558168 2.182567 13 H 4.139855 2.152199 2.521362 2.207157 2.953100 14 H 4.279489 2.135288 2.556894 2.183325 2.290284 15 C 2.687138 3.017657 3.761024 2.861403 3.912609 16 H 2.671822 3.671243 4.449209 2.781569 3.798632 17 C 3.736494 2.312702 2.720374 3.256064 4.311380 18 H 4.508561 2.500567 2.599130 3.546325 4.581155 19 O 2.997683 3.909991 4.616041 3.942857 4.886294 20 O 4.467086 2.977497 3.154203 4.402611 5.392224 21 C 4.220696 3.984330 4.395247 4.826790 5.798915 22 H 5.066755 4.893174 5.200316 5.670810 6.691221 23 H 4.498998 4.354366 4.758157 5.339268 6.205014 11 12 13 14 15 11 H 0.000000 12 C 2.203380 0.000000 13 H 2.352800 1.099100 0.000000 14 H 2.840758 1.098573 1.743789 0.000000 15 C 2.896316 3.140054 3.163243 4.232912 0.000000 16 H 2.408752 3.339385 3.194302 4.389433 1.081580 17 C 3.490158 2.826664 2.709510 3.868693 1.382523 18 H 3.651864 2.766965 2.273333 3.702550 2.217193 19 O 4.067169 4.344911 4.501577 5.408768 1.391280 20 O 4.769525 3.953766 3.974789 4.916073 2.252250 21 C 5.090378 4.807684 4.905140 5.837119 2.247515 22 H 5.779389 5.627598 5.552534 6.681624 2.886812 23 H 5.754091 5.361303 5.633857 6.320157 3.075728 16 17 18 19 20 16 H 0.000000 17 C 2.204843 0.000000 18 H 2.690415 1.081022 0.000000 19 O 2.106008 2.266234 3.260499 0.000000 20 O 3.252224 1.392818 2.109314 2.290793 0.000000 21 C 3.173905 2.245583 3.160157 1.432641 1.409447 22 H 3.604900 2.874214 3.571587 2.085364 2.064963 23 H 4.040781 3.085834 4.043426 2.066284 2.059296 21 22 23 21 C 0.000000 22 H 1.104243 0.000000 23 H 1.093768 1.806210 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 -0.786284 0.612347 1.503683 2 6 0 -0.858515 -0.795343 1.426209 3 1 0 -0.314117 1.081734 2.363058 4 1 0 -0.456952 -1.402773 2.233465 5 6 0 -1.052698 1.349102 0.363764 6 1 0 -0.868911 2.422100 0.374875 7 6 0 -1.155844 -1.375418 0.207414 8 1 0 -1.060418 -2.454752 0.096935 9 6 0 -2.090820 0.856211 -0.622337 10 1 0 -3.077864 1.162236 -0.248727 11 1 0 -1.974459 1.360118 -1.590448 12 6 0 -2.064320 -0.692260 -0.793862 13 1 0 -1.771304 -0.973087 -1.815283 14 1 0 -3.081276 -1.088942 -0.670140 15 6 0 0.753624 0.690044 -0.885314 16 1 0 0.432084 1.336275 -1.690804 17 6 0 0.760631 -0.692443 -0.892250 18 1 0 0.466683 -1.353914 -1.695158 19 8 0 1.806313 1.157577 -0.104982 20 8 0 1.798362 -1.132997 -0.074346 21 6 0 2.583769 -0.000651 0.221407 22 1 0 3.507416 -0.016043 -0.383566 23 1 0 2.824468 0.020877 1.288144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511952 0.9978212 0.9272306 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 649.0179923296 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 -0.024735 0.001226 0.004780 Ang= -2.89 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) = -500.490215062 A.U. after 12 cycles NFock= 12 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 -0.000413376 0.000034793 -0.000082021 2 6 0.000076971 -0.000246203 0.000085866 3 1 -0.000066464 -0.000036186 0.000000109 4 1 -0.000023031 -0.000062343 -0.000037070 5 6 0.000390671 -0.000576975 0.000535852 6 1 0.000004483 -0.000029704 -0.000184403 7 6 -0.000022888 0.000546106 -0.000312694 8 1 -0.000032522 -0.000008656 0.000358293 9 6 -0.000171703 0.001090813 -0.000298193 10 1 0.000135423 0.000252081 -0.000045363 11 1 -0.000269840 0.000222886 -0.000090085 12 6 0.000289012 -0.000527018 -0.000093674 13 1 0.000179729 -0.000183595 -0.000144601 14 1 0.000088863 -0.000296199 0.000352224 15 6 0.001592755 -0.000934323 -0.001512641 16 1 0.000164599 -0.000465469 0.000271876 17 6 -0.001821898 -0.000272604 0.000527172 18 1 -0.000079860 -0.000380285 -0.000187931 19 8 -0.003376558 0.005017216 0.001001167 20 8 0.003897685 0.005094374 0.000145771 21 6 -0.000423782 -0.007798295 -0.000261744 22 1 0.000003374 -0.001104883 -0.000124832 23 1 -0.000121641 0.000664467 0.000096920 ------------------------------------------------------------------- Cartesian Forces: Max 0.007798295 RMS 0.001499643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005152607 RMS 0.000620494 Search for a saddle point. Step number 16 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 11 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03819 0.00053 0.00225 0.00358 0.00504 Eigenvalues --- 0.01346 0.01443 0.01500 0.01614 0.02302 Eigenvalues --- 0.02430 0.02540 0.02817 0.03194 0.03537 Eigenvalues --- 0.03623 0.04078 0.04362 0.04665 0.05123 Eigenvalues --- 0.05190 0.05468 0.06435 0.07199 0.07458 Eigenvalues --- 0.07505 0.07954 0.08523 0.09052 0.09568 Eigenvalues --- 0.09684 0.10312 0.10657 0.10992 0.11806 Eigenvalues --- 0.11867 0.12642 0.14553 0.18554 0.18909 Eigenvalues --- 0.23301 0.25479 0.25835 0.25877 0.28633 Eigenvalues --- 0.29270 0.29884 0.30412 0.31506 0.31903 Eigenvalues --- 0.31938 0.32790 0.34012 0.35270 0.35274 Eigenvalues --- 0.35972 0.36064 0.38129 0.38793 0.39425 Eigenvalues --- 0.41507 0.41585 0.43836 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D72 1 -0.56453 -0.56183 0.17534 -0.17438 0.15504 D76 R18 D12 D63 D6 1 -0.15127 0.12130 -0.11690 0.11573 0.11535 RFO step: Lambda0=1.114759760D-06 Lambda=-6.09648729D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03349805 RMS(Int)= 0.00063281 Iteration 2 RMS(Cart)= 0.00078591 RMS(Int)= 0.00015633 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00015633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66767 -0.00006 0.00000 -0.00059 -0.00059 2.66708 R2 2.05433 0.00005 0.00000 -0.00009 -0.00009 2.05423 R3 2.61384 -0.00001 0.00000 0.00043 0.00041 2.61425 R4 2.05441 -0.00005 0.00000 -0.00003 -0.00003 2.05438 R5 2.61189 0.00017 0.00000 0.00058 0.00061 2.61250 R6 2.05731 0.00004 0.00000 0.00030 0.00030 2.05761 R7 2.86157 0.00036 0.00000 0.00120 0.00125 2.86281 R8 4.33294 -0.00010 0.00000 -0.00998 -0.00999 4.32295 R9 2.05822 -0.00002 0.00000 -0.00034 -0.00034 2.05787 R10 2.86254 0.00032 0.00000 -0.00042 -0.00040 2.86214 R11 4.37037 0.00029 0.00000 0.00242 0.00238 4.37275 R12 2.07654 0.00003 0.00000 -0.00014 -0.00014 2.07640 R13 2.07414 0.00001 0.00000 0.00063 0.00063 2.07478 R14 2.94451 -0.00087 0.00000 -0.00222 -0.00214 2.94237 R15 2.07700 0.00003 0.00000 -0.00067 -0.00067 2.07633 R16 2.07600 0.00003 0.00000 0.00020 0.00020 2.07621 R17 2.04389 0.00010 0.00000 0.00001 0.00001 2.04390 R18 2.61259 0.00028 0.00000 0.00213 0.00194 2.61453 R19 2.62914 0.00069 0.00000 0.00600 0.00596 2.63509 R20 2.04284 -0.00014 0.00000 0.00023 0.00023 2.04306 R21 2.63204 -0.00042 0.00000 -0.00330 -0.00332 2.62873 R22 2.70730 -0.00447 0.00000 -0.02744 -0.02736 2.67994 R23 2.66347 0.00515 0.00000 0.02628 0.02634 2.68981 R24 2.08672 0.00003 0.00000 0.00044 0.00044 2.08716 R25 2.06692 0.00007 0.00000 -0.00028 -0.00028 2.06664 A1 2.08998 0.00003 0.00000 0.00052 0.00059 2.09057 A2 2.06697 0.00002 0.00000 -0.00030 -0.00048 2.06649 A3 2.10036 -0.00004 0.00000 -0.00129 -0.00121 2.09915 A4 2.09152 -0.00004 0.00000 -0.00144 -0.00139 2.09013 A5 2.06907 0.00004 0.00000 0.00217 0.00203 2.07110 A6 2.09410 0.00001 0.00000 0.00030 0.00036 2.09446 A7 2.07608 -0.00003 0.00000 0.00109 0.00110 2.07718 A8 2.08903 -0.00011 0.00000 0.00718 0.00695 2.09597 A9 1.71541 -0.00010 0.00000 -0.00767 -0.00761 1.70781 A10 2.02995 0.00021 0.00000 -0.00402 -0.00383 2.02611 A11 1.72730 -0.00004 0.00000 0.00285 0.00293 1.73023 A12 1.66269 -0.00001 0.00000 -0.00464 -0.00478 1.65791 A13 2.07888 -0.00002 0.00000 -0.00192 -0.00195 2.07692 A14 2.12071 -0.00015 0.00000 -0.00627 -0.00646 2.11425 A15 1.68815 -0.00019 0.00000 0.00160 0.00168 1.68983 A16 2.01797 0.00014 0.00000 0.00422 0.00440 2.02237 A17 1.74347 0.00009 0.00000 -0.00142 -0.00132 1.74215 A18 1.62032 0.00017 0.00000 0.01010 0.00988 1.63020 A19 1.87941 0.00001 0.00000 0.00167 0.00186 1.88127 A20 1.93079 0.00003 0.00000 -0.00431 -0.00407 1.92672 A21 1.96438 0.00023 0.00000 0.00515 0.00446 1.96883 A22 1.84135 0.00015 0.00000 -0.00017 -0.00028 1.84107 A23 1.90653 -0.00027 0.00000 -0.00225 -0.00205 1.90448 A24 1.93622 -0.00015 0.00000 -0.00037 -0.00016 1.93606 A25 1.96668 0.00007 0.00000 0.00208 0.00136 1.96804 A26 1.91682 0.00011 0.00000 0.00292 0.00314 1.91996 A27 1.89430 0.00006 0.00000 -0.00336 -0.00313 1.89117 A28 1.93987 -0.00018 0.00000 -0.00287 -0.00266 1.93721 A29 1.90784 -0.00017 0.00000 -0.00216 -0.00194 1.90590 A30 1.83298 0.00011 0.00000 0.00339 0.00327 1.83626 A31 1.57056 -0.00016 0.00000 -0.00998 -0.00982 1.56074 A32 1.86937 0.00011 0.00000 0.00543 0.00498 1.87434 A33 1.76597 0.00013 0.00000 0.00954 0.00994 1.77591 A34 2.20836 0.00034 0.00000 0.00917 0.00914 2.21750 A35 2.02846 0.00027 0.00000 0.00087 0.00088 2.02935 A36 1.91242 -0.00061 0.00000 -0.01170 -0.01168 1.90074 A37 1.86369 -0.00016 0.00000 -0.00162 -0.00201 1.86167 A38 1.51790 0.00023 0.00000 0.01269 0.01294 1.53084 A39 1.81809 -0.00037 0.00000 -0.02154 -0.02138 1.79671 A40 2.23220 -0.00035 0.00000 -0.00761 -0.00775 2.22445 A41 1.89349 0.00053 0.00000 0.00905 0.00911 1.90260 A42 2.03220 -0.00008 0.00000 0.00224 0.00235 2.03454 A43 1.84077 0.00151 0.00000 0.00934 0.00903 1.84981 A44 1.85906 -0.00125 0.00000 -0.01223 -0.01240 1.84666 A45 1.87476 -0.00020 0.00000 -0.00186 -0.00199 1.87277 A46 1.91811 -0.00095 0.00000 -0.00060 -0.00056 1.91755 A47 1.90255 0.00067 0.00000 0.01334 0.01334 1.91589 A48 1.91766 0.00101 0.00000 0.00063 0.00073 1.91839 A49 1.92100 -0.00050 0.00000 -0.01227 -0.01231 1.90869 A50 1.92893 -0.00004 0.00000 0.00078 0.00075 1.92967 D1 0.01792 0.00000 0.00000 -0.00780 -0.00780 0.01012 D2 -2.86954 -0.00004 0.00000 -0.01232 -0.01227 -2.88182 D3 2.91800 0.00006 0.00000 -0.01291 -0.01295 2.90505 D4 0.03054 0.00001 0.00000 -0.01743 -0.01742 0.01311 D5 -2.99778 0.00001 0.00000 0.00384 0.00388 -2.99390 D6 0.59837 -0.00022 0.00000 -0.00546 -0.00553 0.59284 D7 -1.16338 -0.00011 0.00000 0.00284 0.00301 -1.16036 D8 -0.09918 0.00007 0.00000 -0.00104 -0.00104 -0.10022 D9 -2.78622 -0.00015 0.00000 -0.01034 -0.01045 -2.79667 D10 1.73522 -0.00005 0.00000 -0.00204 -0.00190 1.73331 D11 2.97453 0.00009 0.00000 0.00578 0.00572 2.98025 D12 -0.56500 0.00005 0.00000 -0.00478 -0.00469 -0.56969 D13 1.13691 0.00010 0.00000 0.00700 0.00679 1.14370 D14 0.08745 0.00005 0.00000 0.00151 0.00150 0.08895 D15 2.83111 0.00002 0.00000 -0.00905 -0.00891 2.82219 D16 -1.75017 0.00007 0.00000 0.00273 0.00257 -1.74760 D17 1.43834 0.00002 0.00000 0.05178 0.05177 1.49012 D18 -2.84091 0.00021 0.00000 0.05025 0.05034 -2.79056 D19 -0.66394 0.00021 0.00000 0.05031 0.05033 -0.61361 D20 -1.26033 -0.00014 0.00000 0.04153 0.04149 -1.21884 D21 0.74361 0.00006 0.00000 0.04000 0.04006 0.78367 D22 2.92058 0.00005 0.00000 0.04006 0.04004 2.96062 D23 -3.05311 -0.00014 0.00000 0.04158 0.04145 -3.01166 D24 -1.04917 0.00006 0.00000 0.04004 0.04002 -1.00915 D25 1.12780 0.00005 0.00000 0.04010 0.04000 1.16780 D26 -3.11871 0.00029 0.00000 0.04760 0.04757 -3.07113 D27 0.92146 -0.00004 0.00000 0.04034 0.04041 0.96188 D28 -1.08074 0.00054 0.00000 0.04723 0.04723 -1.03351 D29 -1.00318 0.00022 0.00000 0.04741 0.04743 -0.95575 D30 3.03699 -0.00011 0.00000 0.04015 0.04026 3.07726 D31 1.03479 0.00047 0.00000 0.04704 0.04709 1.08188 D32 1.05138 0.00042 0.00000 0.04275 0.04294 1.09432 D33 -1.19163 0.00009 0.00000 0.03550 0.03578 -1.15586 D34 3.08935 0.00068 0.00000 0.04239 0.04260 3.13195 D35 0.43905 0.00002 0.00000 0.04928 0.04924 0.48829 D36 2.61187 -0.00008 0.00000 0.04925 0.04913 2.66101 D37 -1.67644 0.00015 0.00000 0.05298 0.05297 -1.62347 D38 -3.08746 -0.00004 0.00000 0.03784 0.03786 -3.04960 D39 -0.91464 -0.00014 0.00000 0.03782 0.03775 -0.87688 D40 1.08023 0.00008 0.00000 0.04155 0.04159 1.12182 D41 -1.30042 0.00016 0.00000 0.04198 0.04210 -1.25833 D42 0.87240 0.00006 0.00000 0.04196 0.04199 0.91439 D43 2.86727 0.00029 0.00000 0.04569 0.04583 2.91310 D44 -1.06964 -0.00010 0.00000 0.03908 0.03895 -1.03068 D45 2.96572 0.00022 0.00000 0.04305 0.04304 3.00876 D46 0.93213 0.00026 0.00000 0.03893 0.03890 0.97103 D47 3.09844 -0.00006 0.00000 0.04099 0.04085 3.13929 D48 0.85062 0.00027 0.00000 0.04496 0.04493 0.89555 D49 -1.18297 0.00031 0.00000 0.04084 0.04080 -1.14217 D50 1.06297 -0.00025 0.00000 0.03465 0.03434 1.09731 D51 -1.18485 0.00007 0.00000 0.03862 0.03842 -1.14643 D52 3.06475 0.00012 0.00000 0.03450 0.03428 3.09903 D53 0.14888 -0.00014 0.00000 -0.06720 -0.06725 0.08162 D54 -2.01124 -0.00021 0.00000 -0.07041 -0.07036 -2.08160 D55 2.25664 -0.00014 0.00000 -0.07160 -0.07167 2.18497 D56 -1.93772 -0.00012 0.00000 -0.07106 -0.07104 -2.00876 D57 2.18534 -0.00018 0.00000 -0.07427 -0.07415 2.11119 D58 0.17004 -0.00011 0.00000 -0.07546 -0.07546 0.09458 D59 2.32286 -0.00005 0.00000 -0.06930 -0.06939 2.25347 D60 0.16275 -0.00011 0.00000 -0.07251 -0.07250 0.09024 D61 -1.85256 -0.00004 0.00000 -0.07370 -0.07381 -1.92637 D62 0.08314 0.00012 0.00000 -0.04334 -0.04339 0.03975 D63 1.81943 0.00014 0.00000 -0.03101 -0.03116 1.78827 D64 -1.86712 0.00038 0.00000 -0.02194 -0.02198 -1.88910 D65 -1.71735 0.00008 0.00000 -0.03900 -0.03889 -1.75624 D66 0.01894 0.00010 0.00000 -0.02667 -0.02666 -0.00772 D67 2.61557 0.00034 0.00000 -0.01761 -0.01748 2.59809 D68 1.98472 0.00004 0.00000 -0.03497 -0.03482 1.94990 D69 -2.56217 0.00007 0.00000 -0.02264 -0.02260 -2.58476 D70 0.03446 0.00030 0.00000 -0.01357 -0.01342 0.02105 D71 2.10827 0.00012 0.00000 0.03420 0.03392 2.14220 D72 -2.50686 0.00007 0.00000 0.02793 0.02804 -2.47881 D73 0.13845 0.00016 0.00000 0.02790 0.02802 0.16646 D74 -2.17705 0.00023 0.00000 0.00583 0.00629 -2.17076 D75 -0.19648 0.00010 0.00000 -0.00242 -0.00238 -0.19886 D76 2.47067 0.00018 0.00000 0.00165 0.00179 2.47245 D77 -0.25814 -0.00005 0.00000 -0.02952 -0.02971 -0.28785 D78 1.82756 0.00051 0.00000 -0.03021 -0.03033 1.79724 D79 -2.33916 0.00030 0.00000 -0.02119 -0.02122 -2.36038 D80 0.28098 -0.00001 0.00000 0.01921 0.01926 0.30024 D81 -1.80501 0.00068 0.00000 0.02069 0.02070 -1.78431 D82 2.35014 0.00040 0.00000 0.02732 0.02727 2.37741 Item Value Threshold Converged? Maximum Force 0.005153 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.134587 0.001800 NO RMS Displacement 0.033459 0.001200 NO Predicted change in Energy=-3.447762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.936483 0.359878 0.074397 2 6 0 -1.905123 1.770883 0.077926 3 1 0 -2.418797 -0.171503 0.890908 4 1 0 -2.355304 2.318509 0.902119 5 6 0 -1.620349 -0.302385 -1.098320 6 1 0 -1.774647 -1.378744 -1.155049 7 6 0 -1.576016 2.429821 -1.092001 8 1 0 -1.696615 3.511001 -1.140817 9 6 0 -0.580395 0.271992 -2.038328 10 1 0 0.406711 -0.066032 -1.693814 11 1 0 -0.699872 -0.149920 -3.044884 12 6 0 -0.599991 1.828302 -2.081697 13 1 0 -0.820646 2.191114 -3.095067 14 1 0 0.404686 2.208851 -1.851686 15 6 0 -3.413578 0.387504 -2.339904 16 1 0 -3.079207 -0.242594 -3.152921 17 6 0 -3.430051 1.770623 -2.309549 18 1 0 -3.107000 2.449165 -3.086779 19 8 0 -4.483203 -0.093706 -1.585728 20 8 0 -4.490887 2.193845 -1.515468 21 6 0 -5.283803 1.035788 -1.278373 22 1 0 -6.176382 1.051363 -1.928702 23 1 0 -5.576472 1.006223 -0.225056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411358 0.000000 3 H 1.087052 2.167410 0.000000 4 H 2.167203 1.087130 2.490846 0.000000 5 C 1.383401 2.400644 2.147482 3.378017 0.000000 6 H 2.135541 3.384878 2.461361 4.270688 1.088841 7 C 2.403141 1.382476 3.377735 2.143874 2.732573 8 H 3.385832 2.134671 4.267351 2.455504 3.814385 9 C 2.512033 2.912063 3.486666 3.998095 1.514936 10 H 2.966232 3.443530 3.830850 4.478128 2.125900 11 H 3.393968 3.859282 4.294837 4.940894 2.158619 12 C 2.931078 2.524012 4.017916 3.496367 2.558903 13 H 3.826751 3.379433 4.901433 4.283562 3.293032 14 H 3.550996 3.041453 4.599996 3.900387 3.312799 15 C 2.830446 3.167818 3.426401 3.919112 2.287607 16 H 3.476259 3.983835 4.098018 4.850427 2.520561 17 C 3.147086 2.832921 3.877811 3.430754 3.006570 18 H 3.965888 3.452525 4.812850 4.061211 3.706093 19 O 3.073685 3.590394 3.225144 4.066462 2.911536 20 O 3.523647 3.066590 3.959681 3.228155 3.826900 21 C 3.673064 3.714215 3.790988 3.869887 3.904359 22 H 4.739969 4.773669 4.854384 4.921366 4.824894 23 H 3.709037 3.762354 3.550116 3.656301 4.257458 6 7 8 9 10 6 H 0.000000 7 C 3.814262 0.000000 8 H 4.890388 1.088980 0.000000 9 C 2.220664 2.557934 3.541561 0.000000 10 H 2.602269 3.243866 4.186281 1.098785 0.000000 11 H 2.497324 3.352081 4.245151 1.097925 1.748414 12 C 3.538875 1.514578 2.217953 1.557037 2.180000 13 H 4.173449 2.154028 2.515654 2.203962 2.926538 14 H 4.255072 2.132869 2.572236 2.180973 2.280355 15 C 2.685071 3.017442 3.760585 2.851530 3.900992 16 H 2.642765 3.694425 4.477678 2.784094 3.783093 17 C 3.740555 2.313960 2.720229 3.231099 4.298044 18 H 4.489948 2.514643 2.627442 3.496150 4.540125 19 O 3.028709 3.881197 4.577874 3.945946 4.891187 20 O 4.502361 2.954908 3.111787 4.388491 5.396788 21 C 4.261379 3.965570 4.360449 4.825243 5.811071 22 H 5.087163 4.874790 5.170966 5.651063 6.681381 23 H 4.583320 4.333805 4.708059 5.365430 6.253436 11 12 13 14 15 11 H 0.000000 12 C 2.202514 0.000000 13 H 2.344685 1.098745 0.000000 14 H 2.864886 1.098681 1.745780 0.000000 15 C 2.854825 3.171568 3.247550 4.258498 0.000000 16 H 2.383589 3.403329 3.320751 4.454246 1.081585 17 C 3.418053 2.839803 2.757326 3.886759 1.383551 18 H 3.542776 2.771418 2.300886 3.730301 2.214104 19 O 4.055353 4.361127 4.573055 5.409617 1.394432 20 O 4.712127 3.948836 3.995724 4.907128 2.259016 21 C 5.053602 4.817832 4.955293 5.836410 2.246077 22 H 5.716739 5.632333 5.598513 6.682527 2.871042 23 H 5.750593 5.374782 5.679684 6.313992 3.087637 16 17 18 19 20 16 H 0.000000 17 C 2.210750 0.000000 18 H 2.692715 1.081142 0.000000 19 O 2.109376 2.260258 3.257803 0.000000 20 O 3.257350 1.391062 2.109348 2.288642 0.000000 21 C 3.163611 2.244928 3.163296 1.418162 1.423386 22 H 3.572888 2.864387 3.565964 2.072600 2.077720 23 H 4.045772 3.088128 4.045965 2.063131 2.062547 21 22 23 21 C 0.000000 22 H 1.104476 0.000000 23 H 1.093620 1.806748 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 -0.794517 0.667620 1.482168 2 6 0 -0.834288 -0.742813 1.450074 3 1 0 -0.333014 1.175703 2.325108 4 1 0 -0.411493 -1.313366 2.273217 5 6 0 -1.072517 1.360398 0.317447 6 1 0 -0.910288 2.436778 0.291702 7 6 0 -1.133131 -1.370795 0.255264 8 1 0 -1.017544 -2.451234 0.183371 9 6 0 -2.088079 0.816034 -0.666083 10 1 0 -3.082770 1.152061 -0.342042 11 1 0 -1.936907 1.261602 -1.658078 12 6 0 -2.076410 -0.738848 -0.747141 13 1 0 -1.828537 -1.078256 -1.762326 14 1 0 -3.089577 -1.118252 -0.555708 15 6 0 0.751943 0.689197 -0.888364 16 1 0 0.445068 1.341158 -1.694962 17 6 0 0.759368 -0.694330 -0.891582 18 1 0 0.455048 -1.351539 -1.694286 19 8 0 1.802014 1.144766 -0.091967 20 8 0 1.794158 -1.143819 -0.077812 21 6 0 2.586665 0.002836 0.210528 22 1 0 3.497663 -0.002753 -0.413907 23 1 0 2.848763 0.004735 1.272275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535873 0.9989297 0.9274568 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 649.1461285737 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.013950 -0.001133 -0.001856 Ang= 1.62 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) = -500.490532715 A.U. after 12 cycles NFock= 12 Conv=0.35D-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 -0.000102091 -0.000008041 -0.000095758 2 6 0.000066700 -0.000004868 0.000113990 3 1 -0.000003106 -0.000003497 -0.000001084 4 1 -0.000017890 -0.000010669 -0.000011334 5 6 0.000044754 0.000012147 0.000108165 6 1 0.000032335 -0.000002459 -0.000015958 7 6 -0.000093540 -0.000024803 -0.000112547 8 1 0.000004251 0.000007206 0.000034821 9 6 0.000008308 -0.000034501 0.000063205 10 1 0.000012231 -0.000092818 -0.000133178 11 1 -0.000111734 0.000039377 -0.000000371 12 6 -0.000039599 0.000124728 -0.000085602 13 1 0.000128631 0.000077400 -0.000000814 14 1 -0.000019800 -0.000028548 0.000106698 15 6 -0.000281394 0.000124949 0.000088835 16 1 0.000012291 0.000011144 0.000016765 17 6 0.000251488 0.000078242 -0.000051795 18 1 -0.000021534 -0.000014683 -0.000062866 19 8 0.000596871 -0.000807610 0.000155140 20 8 -0.000619104 -0.000921622 -0.000074081 21 6 0.000120210 0.001370309 -0.000049091 22 1 0.000019384 0.000268655 0.000000404 23 1 0.000012340 -0.000160040 0.000006456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370309 RMS 0.000258904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000957753 RMS 0.000114153 Search for a saddle point. Step number 17 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 7 8 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03820 0.00003 0.00222 0.00370 0.00501 Eigenvalues --- 0.01346 0.01443 0.01500 0.01614 0.02303 Eigenvalues --- 0.02435 0.02536 0.02815 0.03195 0.03548 Eigenvalues --- 0.03631 0.04080 0.04362 0.04672 0.05124 Eigenvalues --- 0.05193 0.05468 0.06425 0.07204 0.07459 Eigenvalues --- 0.07506 0.07953 0.08524 0.09059 0.09570 Eigenvalues --- 0.09803 0.10311 0.10658 0.11027 0.11808 Eigenvalues --- 0.11868 0.12642 0.14563 0.18597 0.18913 Eigenvalues --- 0.23389 0.25490 0.25828 0.25875 0.28653 Eigenvalues --- 0.29224 0.29885 0.30414 0.31509 0.31901 Eigenvalues --- 0.31934 0.32790 0.34013 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.38112 0.38793 0.39412 Eigenvalues --- 0.41524 0.41583 0.43841 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D72 1 -0.56340 -0.56299 0.17514 -0.17457 0.15390 D76 R18 D12 D6 D63 1 -0.15267 0.12127 -0.11680 0.11555 0.11442 RFO step: Lambda0=2.566453223D-08 Lambda=-2.96493187D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07833609 RMS(Int)= 0.00452103 Iteration 2 RMS(Cart)= 0.00514121 RMS(Int)= 0.00098291 Iteration 3 RMS(Cart)= 0.00002533 RMS(Int)= 0.00098259 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66708 0.00000 0.00000 0.00048 0.00078 2.66786 R2 2.05423 0.00000 0.00000 -0.00007 -0.00007 2.05416 R3 2.61425 -0.00005 0.00000 -0.00266 -0.00256 2.61169 R4 2.05438 -0.00001 0.00000 -0.00027 -0.00027 2.05411 R5 2.61250 0.00008 0.00000 0.00010 0.00029 2.61279 R6 2.05761 0.00000 0.00000 0.00047 0.00047 2.05808 R7 2.86281 0.00001 0.00000 -0.00077 -0.00083 2.86198 R8 4.32295 -0.00010 0.00000 0.03036 0.03018 4.35314 R9 2.05787 0.00001 0.00000 -0.00023 -0.00023 2.05764 R10 2.86214 -0.00002 0.00000 -0.00067 -0.00061 2.86153 R11 4.37275 0.00001 0.00000 -0.02828 -0.02828 4.34447 R12 2.07640 0.00000 0.00000 -0.00050 -0.00050 2.07591 R13 2.07478 0.00000 0.00000 0.00181 0.00181 2.07659 R14 2.94237 0.00011 0.00000 0.00393 0.00393 2.94630 R15 2.07633 0.00000 0.00000 -0.00203 -0.00203 2.07430 R16 2.07621 -0.00001 0.00000 0.00043 0.00043 2.07663 R17 2.04390 -0.00001 0.00000 -0.00015 -0.00015 2.04375 R18 2.61453 -0.00005 0.00000 -0.00060 -0.00164 2.61289 R19 2.63509 -0.00003 0.00000 -0.00450 -0.00488 2.63022 R20 2.04306 0.00003 0.00000 0.00087 0.00087 2.04394 R21 2.62873 -0.00005 0.00000 0.00781 0.00771 2.63644 R22 2.67994 0.00077 0.00000 0.02167 0.02212 2.70206 R23 2.68981 -0.00096 0.00000 -0.02760 -0.02686 2.66295 R24 2.08716 -0.00001 0.00000 0.00062 0.00062 2.08777 R25 2.06664 0.00001 0.00000 -0.00074 -0.00074 2.06590 A1 2.09057 0.00000 0.00000 -0.00102 -0.00041 2.09017 A2 2.06649 0.00001 0.00000 0.00537 0.00414 2.07063 A3 2.09915 -0.00001 0.00000 -0.00607 -0.00550 2.09365 A4 2.09013 0.00000 0.00000 -0.00034 0.00021 2.09034 A5 2.07110 -0.00001 0.00000 -0.00349 -0.00461 2.06649 A6 2.09446 0.00001 0.00000 0.00478 0.00533 2.09980 A7 2.07718 0.00000 0.00000 -0.00164 -0.00157 2.07561 A8 2.09597 0.00003 0.00000 0.02453 0.02267 2.11864 A9 1.70781 -0.00002 0.00000 -0.01905 -0.01839 1.68942 A10 2.02611 -0.00001 0.00000 -0.00774 -0.00659 2.01953 A11 1.73023 -0.00001 0.00000 0.01219 0.01268 1.74291 A12 1.65791 0.00000 0.00000 -0.02756 -0.02848 1.62943 A13 2.07692 -0.00001 0.00000 0.00082 0.00089 2.07781 A14 2.11425 0.00002 0.00000 -0.01631 -0.01803 2.09622 A15 1.68983 -0.00002 0.00000 0.01275 0.01332 1.70316 A16 2.02237 -0.00001 0.00000 0.00318 0.00433 2.02670 A17 1.74215 0.00003 0.00000 -0.01065 -0.01020 1.73195 A18 1.63020 0.00001 0.00000 0.02828 0.02736 1.65756 A19 1.88127 -0.00002 0.00000 0.01037 0.01200 1.89327 A20 1.92672 0.00000 0.00000 -0.01074 -0.00904 1.91768 A21 1.96883 0.00000 0.00000 0.00295 -0.00246 1.96637 A22 1.84107 -0.00001 0.00000 -0.00649 -0.00729 1.83378 A23 1.90448 0.00003 0.00000 0.00378 0.00555 1.91003 A24 1.93606 -0.00001 0.00000 0.00004 0.00142 1.93748 A25 1.96804 -0.00004 0.00000 0.00488 -0.00054 1.96749 A26 1.91996 0.00000 0.00000 0.00583 0.00765 1.92761 A27 1.89117 0.00000 0.00000 -0.01304 -0.01151 1.87966 A28 1.93721 0.00004 0.00000 -0.00043 0.00105 1.93826 A29 1.90590 0.00001 0.00000 -0.00176 -0.00005 1.90585 A30 1.83626 -0.00002 0.00000 0.00399 0.00318 1.83944 A31 1.56074 -0.00002 0.00000 -0.02973 -0.02887 1.53187 A32 1.87434 0.00004 0.00000 -0.00760 -0.00981 1.86454 A33 1.77591 -0.00009 0.00000 0.01597 0.01719 1.79311 A34 2.21750 -0.00005 0.00000 0.00192 0.00131 2.21881 A35 2.02935 0.00001 0.00000 0.00946 0.00979 2.03914 A36 1.90074 0.00007 0.00000 0.00260 0.00261 1.90334 A37 1.86167 -0.00002 0.00000 0.01146 0.00911 1.87079 A38 1.53084 0.00005 0.00000 0.03296 0.03379 1.56463 A39 1.79671 0.00001 0.00000 -0.03280 -0.03128 1.76543 A40 2.22445 0.00003 0.00000 -0.00162 -0.00227 2.22218 A41 1.90260 -0.00006 0.00000 -0.00529 -0.00523 1.89737 A42 2.03454 0.00002 0.00000 -0.00174 -0.00135 2.03320 A43 1.84981 -0.00031 0.00000 -0.01495 -0.01652 1.83328 A44 1.84666 0.00024 0.00000 0.00186 0.00077 1.84743 A45 1.87277 0.00006 0.00000 -0.00177 -0.00211 1.87066 A46 1.91755 0.00022 0.00000 0.00372 0.00395 1.92150 A47 1.91589 -0.00016 0.00000 -0.01593 -0.01599 1.89991 A48 1.91839 -0.00025 0.00000 -0.00418 -0.00399 1.91440 A49 1.90869 0.00012 0.00000 0.01534 0.01531 1.92400 A50 1.92967 0.00002 0.00000 0.00269 0.00267 1.93234 D1 0.01012 -0.00001 0.00000 -0.02448 -0.02451 -0.01439 D2 -2.88182 0.00000 0.00000 -0.02941 -0.02944 -2.91126 D3 2.90505 -0.00001 0.00000 -0.03305 -0.03310 2.87195 D4 0.01311 0.00000 0.00000 -0.03798 -0.03804 -0.02492 D5 -2.99390 0.00001 0.00000 0.01219 0.01205 -2.98185 D6 0.59284 -0.00003 0.00000 -0.02376 -0.02472 0.56812 D7 -1.16036 -0.00002 0.00000 0.01446 0.01535 -1.14501 D8 -0.10022 0.00001 0.00000 0.00433 0.00418 -0.09604 D9 -2.79667 -0.00002 0.00000 -0.03163 -0.03258 -2.82925 D10 1.73331 -0.00001 0.00000 0.00659 0.00749 1.74080 D11 2.98025 0.00001 0.00000 0.01455 0.01467 2.99492 D12 -0.56969 -0.00001 0.00000 -0.01906 -0.01828 -0.58797 D13 1.14370 -0.00001 0.00000 0.01911 0.01832 1.16202 D14 0.08895 0.00002 0.00000 0.01037 0.01047 0.09942 D15 2.82219 0.00000 0.00000 -0.02324 -0.02248 2.79971 D16 -1.74760 0.00000 0.00000 0.01493 0.01412 -1.73348 D17 1.49012 0.00008 0.00000 0.16076 0.16077 1.65089 D18 -2.79056 0.00005 0.00000 0.15319 0.15397 -2.63659 D19 -0.61361 0.00004 0.00000 0.14717 0.14715 -0.46646 D20 -1.21884 0.00004 0.00000 0.12462 0.12418 -1.09465 D21 0.78367 0.00002 0.00000 0.11705 0.11739 0.90105 D22 2.96062 0.00001 0.00000 0.11104 0.11056 3.07119 D23 -3.01166 0.00005 0.00000 0.12675 0.12574 -2.88591 D24 -1.00915 0.00003 0.00000 0.11918 0.11895 -0.89020 D25 1.16780 0.00002 0.00000 0.11317 0.11212 1.27993 D26 -3.07113 0.00002 0.00000 0.07475 0.07465 -2.99648 D27 0.96188 0.00006 0.00000 0.08624 0.08616 1.04804 D28 -1.03351 0.00001 0.00000 0.07917 0.07946 -0.95405 D29 -0.95575 0.00001 0.00000 0.07102 0.07118 -0.88457 D30 3.07726 0.00006 0.00000 0.08251 0.08269 -3.12324 D31 1.08188 0.00000 0.00000 0.07544 0.07599 1.15786 D32 1.09432 -0.00001 0.00000 0.05903 0.06012 1.15444 D33 -1.15586 0.00004 0.00000 0.07052 0.07163 -1.08423 D34 3.13195 -0.00001 0.00000 0.06345 0.06492 -3.08632 D35 0.48829 0.00002 0.00000 0.14108 0.14099 0.62928 D36 2.66101 0.00005 0.00000 0.14850 0.14781 2.80881 D37 -1.62347 0.00003 0.00000 0.14915 0.14924 -1.47423 D38 -3.04960 0.00000 0.00000 0.10811 0.10839 -2.94120 D39 -0.87688 0.00003 0.00000 0.11554 0.11521 -0.76167 D40 1.12182 0.00001 0.00000 0.11618 0.11665 1.23847 D41 -1.25833 0.00004 0.00000 0.11111 0.11182 -1.14650 D42 0.91439 0.00007 0.00000 0.11854 0.11864 1.03303 D43 2.91310 0.00005 0.00000 0.11919 0.12007 3.03317 D44 -1.03068 0.00005 0.00000 0.08349 0.08356 -0.94713 D45 3.00876 0.00001 0.00000 0.07150 0.07142 3.08018 D46 0.97103 -0.00002 0.00000 0.06780 0.06768 1.03872 D47 3.13929 0.00006 0.00000 0.08174 0.08154 -3.06235 D48 0.89555 0.00002 0.00000 0.06974 0.06940 0.96495 D49 -1.14217 -0.00001 0.00000 0.06605 0.06567 -1.07650 D50 1.09731 0.00007 0.00000 0.07377 0.07261 1.16993 D51 -1.14643 0.00003 0.00000 0.06178 0.06048 -1.08596 D52 3.09903 0.00000 0.00000 0.05808 0.05674 -3.12741 D53 0.08162 -0.00004 0.00000 -0.19007 -0.18986 -0.10824 D54 -2.08160 -0.00005 0.00000 -0.20104 -0.20035 -2.28195 D55 2.18497 -0.00006 0.00000 -0.20460 -0.20477 1.98020 D56 -2.00876 -0.00005 0.00000 -0.20760 -0.20725 -2.21602 D57 2.11119 -0.00005 0.00000 -0.21858 -0.21774 1.89346 D58 0.09458 -0.00006 0.00000 -0.22213 -0.22217 -0.12758 D59 2.25347 -0.00005 0.00000 -0.20199 -0.20251 2.05096 D60 0.09024 -0.00005 0.00000 -0.21297 -0.21299 -0.12275 D61 -1.92637 -0.00006 0.00000 -0.21652 -0.21742 -2.14379 D62 0.03975 -0.00005 0.00000 -0.09719 -0.09716 -0.05741 D63 1.78827 0.00002 0.00000 -0.04437 -0.04515 1.74312 D64 -1.88910 -0.00002 0.00000 -0.06263 -0.06326 -1.95237 D65 -1.75624 -0.00004 0.00000 -0.05165 -0.05094 -1.80718 D66 -0.00772 0.00003 0.00000 0.00116 0.00107 -0.00665 D67 2.59809 -0.00001 0.00000 -0.01710 -0.01704 2.58105 D68 1.94990 -0.00010 0.00000 -0.08124 -0.08089 1.86901 D69 -2.58476 -0.00003 0.00000 -0.02843 -0.02888 -2.61365 D70 0.02105 -0.00007 0.00000 -0.04669 -0.04699 -0.02595 D71 2.14220 0.00002 0.00000 0.06657 0.06471 2.20691 D72 -2.47881 -0.00005 0.00000 0.04319 0.04303 -2.43578 D73 0.16646 -0.00001 0.00000 0.06674 0.06672 0.23318 D74 -2.17076 0.00002 0.00000 0.00749 0.00872 -2.16204 D75 -0.19886 -0.00002 0.00000 0.00287 0.00257 -0.19628 D76 2.47245 -0.00005 0.00000 -0.01295 -0.01347 2.45898 D77 -0.28785 -0.00001 0.00000 -0.06538 -0.06564 -0.35349 D78 1.79724 -0.00015 0.00000 -0.06936 -0.06946 1.72778 D79 -2.36038 -0.00009 0.00000 -0.07392 -0.07392 -2.43431 D80 0.30024 0.00002 0.00000 0.03903 0.03939 0.33963 D81 -1.78431 -0.00014 0.00000 0.03795 0.03811 -1.74619 D82 2.37741 -0.00007 0.00000 0.02744 0.02746 2.40487 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.377434 0.001800 NO RMS Displacement 0.079077 0.001200 NO Predicted change in Energy=-2.789037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.894771 0.349539 0.079488 2 6 0 -1.933719 1.760770 0.076697 3 1 0 -2.340212 -0.200853 0.904264 4 1 0 -2.420676 2.288821 0.892528 5 6 0 -1.571203 -0.306491 -1.093105 6 1 0 -1.685307 -1.388572 -1.140016 7 6 0 -1.616523 2.425098 -1.093655 8 1 0 -1.775237 3.500817 -1.150674 9 6 0 -0.608500 0.296690 -2.094643 10 1 0 0.396339 -0.099049 -1.893544 11 1 0 -0.855525 -0.052021 -3.107028 12 6 0 -0.574702 1.854205 -2.032627 13 1 0 -0.680550 2.291113 -3.034021 14 1 0 0.411876 2.180266 -1.674933 15 6 0 -3.431563 0.338602 -2.288678 16 1 0 -3.118689 -0.347014 -3.064366 17 6 0 -3.415376 1.720248 -2.339722 18 1 0 -3.082673 2.342318 -3.159604 19 8 0 -4.479884 -0.073626 -1.471158 20 8 0 -4.478280 2.208687 -1.579405 21 6 0 -5.286629 1.092315 -1.286062 22 1 0 -6.151613 1.068342 -1.972949 23 1 0 -5.620009 1.129774 -0.245582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411770 0.000000 3 H 1.087016 2.167502 0.000000 4 H 2.167584 1.086989 2.491001 0.000000 5 C 1.382044 2.402795 2.142899 3.376386 0.000000 6 H 2.133564 3.385329 2.453295 4.265585 1.089091 7 C 2.400339 1.382631 3.378020 2.147127 2.731965 8 H 3.384987 2.135257 4.271337 2.461747 3.813206 9 C 2.526684 2.935039 3.498545 4.021909 1.514497 10 H 3.056676 3.573506 3.914946 4.625979 2.134234 11 H 3.375673 3.819008 4.279826 4.891389 2.152402 12 C 2.909919 2.510957 3.995700 3.486121 2.558187 13 H 3.864968 3.395330 4.947167 4.294861 3.362732 14 H 3.427853 2.957364 4.460490 3.824525 3.233433 15 C 2.823130 3.140238 3.417153 3.865917 2.303580 16 H 3.444848 3.963986 4.046901 4.805398 2.506437 17 C 3.169173 2.834789 3.920465 3.429306 3.010432 18 H 3.984218 3.483093 4.851184 4.106199 3.683905 19 O 3.044074 3.499117 3.199533 3.925366 2.942377 20 O 3.589273 3.068892 4.067656 3.217236 3.874753 21 C 3.731105 3.680483 3.892452 3.793621 3.974706 22 H 4.780155 4.740373 4.941254 4.860084 4.862556 23 H 3.819926 3.753766 3.721530 3.588093 4.378811 6 7 8 9 10 6 H 0.000000 7 C 3.814572 0.000000 8 H 4.890227 1.088859 0.000000 9 C 2.216062 2.558946 3.538189 0.000000 10 H 2.562016 3.326071 4.269265 1.098522 0.000000 11 H 2.518738 3.281601 4.158828 1.098883 1.744109 12 C 3.542005 1.514258 2.220463 1.559115 2.185741 13 H 4.258740 2.158476 2.491730 2.205753 2.858890 14 H 4.173837 2.124201 2.608097 2.182930 2.289827 15 C 2.711450 3.012626 3.746741 2.830033 3.873048 16 H 2.615826 3.718173 4.502541 2.766905 3.713183 17 C 3.754623 2.298993 2.697093 3.156760 4.247127 18 H 4.466644 2.534678 2.662199 3.382347 4.434716 19 O 3.106187 3.819027 4.493825 3.938716 4.894549 20 O 4.575372 2.910746 3.026524 4.346999 5.402429 21 C 4.375574 3.909349 4.260174 4.813701 5.838194 22 H 5.165084 4.814664 5.074025 5.597889 6.651675 23 H 4.756465 4.292434 4.606876 5.406319 6.357848 11 12 13 14 15 11 H 0.000000 12 C 2.206104 0.000000 13 H 2.350792 1.097671 0.000000 14 H 2.939440 1.098908 1.747227 0.000000 15 C 2.730981 3.244112 3.454838 4.305860 0.000000 16 H 2.282707 3.518766 3.592375 4.558789 1.081504 17 C 3.206639 2.860363 2.878751 3.911703 1.382683 18 H 3.270446 2.792535 2.405949 3.800314 2.212490 19 O 3.976496 4.391153 4.740197 5.389886 1.391851 20 O 4.535283 3.945756 4.067611 4.891172 2.257411 21 C 4.925456 4.831158 5.070349 5.814450 2.239329 22 H 5.530814 5.632324 5.705574 6.663677 2.833881 23 H 5.681974 5.401246 5.789850 6.287306 3.096691 16 17 18 19 20 16 H 0.000000 17 C 2.210589 0.000000 18 H 2.691259 1.081605 0.000000 19 O 2.113269 2.259550 3.261875 0.000000 20 O 3.253492 1.395142 2.112488 2.284879 0.000000 21 C 3.151825 2.237429 3.151204 1.429866 1.409172 22 H 3.520377 2.836635 3.528393 2.085800 2.062840 23 H 4.047598 3.097498 4.049674 2.061576 2.060748 21 22 23 21 C 0.000000 22 H 1.104802 0.000000 23 H 1.093226 1.808363 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 -0.837045 0.752020 1.444218 2 6 0 -0.792155 -0.658436 1.485400 3 1 0 -0.415712 1.329369 2.263211 4 1 0 -0.324589 -1.159086 2.329365 5 6 0 -1.132446 1.370584 0.244149 6 1 0 -1.021661 2.451298 0.167320 7 6 0 -1.075740 -1.359508 0.327926 8 1 0 -0.911100 -2.435660 0.307840 9 6 0 -2.065997 0.732543 -0.763367 10 1 0 -3.077411 1.129203 -0.600719 11 1 0 -1.793932 1.051623 -1.779100 12 6 0 -2.094918 -0.822524 -0.654877 13 1 0 -1.960993 -1.289060 -1.639403 14 1 0 -3.089180 -1.142485 -0.313313 15 6 0 0.761337 0.698784 -0.882239 16 1 0 0.466082 1.359006 -1.686342 17 6 0 0.752256 -0.683838 -0.891611 18 1 0 0.443792 -1.332123 -1.700588 19 8 0 1.786105 1.140807 -0.050544 20 8 0 1.796858 -1.143718 -0.089278 21 6 0 2.592565 -0.014967 0.190962 22 1 0 3.475179 -0.007535 -0.473511 23 1 0 2.898664 -0.019208 1.240452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9567007 1.0001918 0.9283512 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 649.4659747262 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 0.022645 -0.000092 -0.005201 Ang= 2.66 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) = -500.490343286 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 0.000030583 0.000235000 0.000247807 2 6 -0.000089125 -0.000087611 -0.000308811 3 1 0.000029934 0.000019880 0.000014536 4 1 0.000054942 0.000035690 0.000031250 5 6 0.000457919 -0.000578200 -0.000108491 6 1 -0.000144929 0.000000353 0.000027405 7 6 0.000001509 0.000370393 0.000213695 8 1 -0.000043698 -0.000029419 -0.000006981 9 6 -0.000074828 0.000908776 -0.000328416 10 1 0.000155703 0.000466461 0.000378681 11 1 0.000146392 0.000069247 -0.000091036 12 6 0.000284095 -0.001047185 0.000138071 13 1 -0.000275977 -0.000352537 -0.000165872 14 1 0.000118542 -0.000186802 -0.000036530 15 6 0.000615723 -0.001178021 -0.000624526 16 1 0.000081835 -0.000232672 0.000204664 17 6 -0.000485177 -0.000018862 0.000455020 18 1 -0.000048704 -0.000029315 0.000153632 19 8 -0.002695315 0.004014395 -0.001258637 20 8 0.002704120 0.004727435 -0.000030787 21 6 -0.000715561 -0.006518101 0.000998895 22 1 -0.000098886 -0.001348210 0.000118610 23 1 -0.000009097 0.000759306 -0.000022181 ------------------------------------------------------------------- Cartesian Forces: Max 0.006518101 RMS 0.001248777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004766027 RMS 0.000564681 Search for a saddle point. Step number 18 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 7 8 9 10 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03820 0.00067 0.00154 0.00341 0.00499 Eigenvalues --- 0.01342 0.01446 0.01496 0.01613 0.02308 Eigenvalues --- 0.02432 0.02511 0.02807 0.03198 0.03544 Eigenvalues --- 0.03631 0.04079 0.04362 0.04681 0.05122 Eigenvalues --- 0.05198 0.05467 0.06395 0.07203 0.07455 Eigenvalues --- 0.07506 0.07952 0.08523 0.09053 0.09569 Eigenvalues --- 0.09956 0.10301 0.10657 0.11133 0.11806 Eigenvalues --- 0.11866 0.12625 0.14557 0.18598 0.18907 Eigenvalues --- 0.23608 0.25478 0.25718 0.25861 0.28647 Eigenvalues --- 0.29066 0.29882 0.30413 0.31508 0.31881 Eigenvalues --- 0.31922 0.32789 0.34013 0.35270 0.35273 Eigenvalues --- 0.35972 0.36064 0.38086 0.38792 0.39392 Eigenvalues --- 0.41519 0.41540 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56643 0.56014 -0.17540 0.17414 0.15351 D72 R18 D6 D12 D65 1 -0.15228 -0.12110 -0.11661 0.11588 0.11515 RFO step: Lambda0=1.022503640D-06 Lambda=-4.33816460D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02991246 RMS(Int)= 0.00055562 Iteration 2 RMS(Cart)= 0.00074348 RMS(Int)= 0.00014187 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00014187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66786 -0.00007 0.00000 -0.00079 -0.00079 2.66707 R2 2.05416 -0.00001 0.00000 0.00009 0.00009 2.05425 R3 2.61169 0.00030 0.00000 0.00154 0.00154 2.61322 R4 2.05411 0.00002 0.00000 0.00014 0.00014 2.05425 R5 2.61279 -0.00024 0.00000 0.00052 0.00052 2.61332 R6 2.05808 0.00001 0.00000 -0.00020 -0.00020 2.05788 R7 2.86198 0.00022 0.00000 0.00056 0.00056 2.86254 R8 4.35314 0.00053 0.00000 -0.00043 -0.00048 4.35265 R9 2.05764 -0.00002 0.00000 -0.00001 -0.00001 2.05764 R10 2.86153 0.00037 0.00000 0.00096 0.00100 2.86253 R11 4.34447 -0.00001 0.00000 -0.00117 -0.00114 4.34332 R12 2.07591 0.00004 0.00000 0.00031 0.00031 2.07622 R13 2.07659 0.00003 0.00000 -0.00067 -0.00067 2.07592 R14 2.94630 -0.00113 0.00000 -0.00385 -0.00380 2.94250 R15 2.07430 0.00004 0.00000 0.00084 0.00084 2.07514 R16 2.07663 0.00004 0.00000 -0.00022 -0.00022 2.07642 R17 2.04375 0.00002 0.00000 -0.00024 -0.00024 2.04351 R18 2.61289 0.00061 0.00000 0.00223 0.00209 2.61498 R19 2.63022 -0.00003 0.00000 0.00129 0.00123 2.63144 R20 2.04394 -0.00015 0.00000 -0.00027 -0.00027 2.04366 R21 2.63644 0.00053 0.00000 -0.00302 -0.00301 2.63342 R22 2.70206 -0.00356 0.00000 -0.01896 -0.01893 2.68312 R23 2.66295 0.00477 0.00000 0.02250 0.02262 2.68557 R24 2.08777 0.00003 0.00000 -0.00044 -0.00044 2.08733 R25 2.06590 0.00001 0.00000 0.00046 0.00046 2.06636 A1 2.09017 -0.00003 0.00000 -0.00017 -0.00010 2.09007 A2 2.07063 0.00002 0.00000 -0.00066 -0.00082 2.06981 A3 2.09365 0.00002 0.00000 0.00184 0.00191 2.09556 A4 2.09034 0.00002 0.00000 -0.00025 -0.00018 2.09016 A5 2.06649 0.00003 0.00000 0.00206 0.00191 2.06840 A6 2.09980 -0.00004 0.00000 -0.00220 -0.00212 2.09767 A7 2.07561 0.00001 0.00000 0.00101 0.00099 2.07660 A8 2.11864 -0.00023 0.00000 -0.00835 -0.00855 2.11010 A9 1.68942 -0.00002 0.00000 0.00465 0.00475 1.69417 A10 2.01953 0.00020 0.00000 0.00296 0.00313 2.02266 A11 1.74291 -0.00001 0.00000 -0.00322 -0.00314 1.73978 A12 1.62943 0.00007 0.00000 0.00927 0.00908 1.63851 A13 2.07781 0.00003 0.00000 -0.00053 -0.00052 2.07729 A14 2.09622 -0.00020 0.00000 0.00551 0.00529 2.10150 A15 1.70316 0.00005 0.00000 -0.00291 -0.00283 1.70033 A16 2.02670 0.00017 0.00000 -0.00149 -0.00131 2.02539 A17 1.73195 -0.00010 0.00000 0.00198 0.00204 1.73398 A18 1.65756 0.00004 0.00000 -0.00710 -0.00722 1.65034 A19 1.89327 0.00010 0.00000 -0.00504 -0.00481 1.88846 A20 1.91768 0.00006 0.00000 0.00329 0.00351 1.92119 A21 1.96637 0.00009 0.00000 0.00341 0.00269 1.96906 A22 1.83378 0.00014 0.00000 0.00389 0.00379 1.83757 A23 1.91003 -0.00031 0.00000 -0.00468 -0.00445 1.90558 A24 1.93748 -0.00008 0.00000 -0.00105 -0.00087 1.93661 A25 1.96749 0.00028 0.00000 0.00269 0.00201 1.96950 A26 1.92761 0.00005 0.00000 -0.00304 -0.00280 1.92481 A27 1.87966 0.00000 0.00000 0.00371 0.00388 1.88355 A28 1.93826 -0.00030 0.00000 -0.00230 -0.00212 1.93614 A29 1.90585 -0.00020 0.00000 -0.00139 -0.00118 1.90467 A30 1.83944 0.00017 0.00000 0.00039 0.00029 1.83973 A31 1.53187 -0.00004 0.00000 0.00881 0.00891 1.54078 A32 1.86454 -0.00022 0.00000 0.00277 0.00249 1.86703 A33 1.79311 0.00046 0.00000 -0.00335 -0.00323 1.78987 A34 2.21881 0.00030 0.00000 0.00355 0.00344 2.22226 A35 2.03914 0.00002 0.00000 -0.00525 -0.00516 2.03398 A36 1.90334 -0.00038 0.00000 -0.00310 -0.00310 1.90024 A37 1.87079 0.00006 0.00000 -0.00078 -0.00114 1.86964 A38 1.56463 -0.00010 0.00000 -0.01201 -0.01191 1.55272 A39 1.76543 -0.00005 0.00000 0.01187 0.01216 1.77758 A40 2.22218 -0.00020 0.00000 -0.00245 -0.00250 2.21968 A41 1.89737 0.00030 0.00000 0.00469 0.00464 1.90201 A42 2.03320 -0.00006 0.00000 -0.00086 -0.00080 2.03239 A43 1.83328 0.00161 0.00000 0.01393 0.01355 1.84683 A44 1.84743 -0.00121 0.00000 -0.00186 -0.00217 1.84526 A45 1.87066 -0.00025 0.00000 0.00145 0.00127 1.87193 A46 1.92150 -0.00119 0.00000 -0.00422 -0.00414 1.91737 A47 1.89991 0.00082 0.00000 0.01275 0.01276 1.91267 A48 1.91440 0.00123 0.00000 0.00365 0.00370 1.91810 A49 1.92400 -0.00057 0.00000 -0.01193 -0.01189 1.91211 A50 1.93234 -0.00006 0.00000 -0.00160 -0.00161 1.93074 D1 -0.01439 0.00003 0.00000 0.00913 0.00913 -0.00526 D2 -2.91126 -0.00003 0.00000 0.01120 0.01120 -2.90007 D3 2.87195 0.00009 0.00000 0.01379 0.01376 2.88570 D4 -0.02492 0.00003 0.00000 0.01585 0.01583 -0.00910 D5 -2.98185 -0.00003 0.00000 -0.00343 -0.00343 -2.98528 D6 0.56812 -0.00003 0.00000 0.00812 0.00799 0.57611 D7 -1.14501 -0.00005 0.00000 -0.00413 -0.00396 -1.14897 D8 -0.09604 0.00003 0.00000 0.00093 0.00092 -0.09512 D9 -2.82925 0.00002 0.00000 0.01248 0.01233 -2.81692 D10 1.74080 0.00000 0.00000 0.00024 0.00038 1.74118 D11 2.99492 0.00004 0.00000 -0.00452 -0.00451 2.99041 D12 -0.58797 0.00008 0.00000 0.00391 0.00399 -0.58399 D13 1.16202 0.00012 0.00000 -0.00494 -0.00503 1.15699 D14 0.09942 -0.00004 0.00000 -0.00273 -0.00272 0.09671 D15 2.79971 0.00001 0.00000 0.00570 0.00578 2.80549 D16 -1.73348 0.00004 0.00000 -0.00314 -0.00324 -1.73672 D17 1.65089 -0.00026 0.00000 -0.05961 -0.05959 1.59130 D18 -2.63659 -0.00001 0.00000 -0.05599 -0.05587 -2.69247 D19 -0.46646 0.00000 0.00000 -0.05242 -0.05240 -0.51886 D20 -1.09465 -0.00022 0.00000 -0.04808 -0.04814 -1.14280 D21 0.90105 0.00003 0.00000 -0.04447 -0.04443 0.85662 D22 3.07119 0.00004 0.00000 -0.04090 -0.04095 3.03024 D23 -2.88591 -0.00027 0.00000 -0.04966 -0.04979 -2.93570 D24 -0.89020 -0.00002 0.00000 -0.04604 -0.04608 -0.93628 D25 1.27993 -0.00002 0.00000 -0.04247 -0.04260 1.23733 D26 -2.99648 0.00005 0.00000 -0.02563 -0.02565 -3.02212 D27 1.04804 -0.00021 0.00000 -0.03305 -0.03301 1.01503 D28 -0.95405 0.00009 0.00000 -0.02920 -0.02910 -0.98315 D29 -0.88457 0.00006 0.00000 -0.02408 -0.02408 -0.90865 D30 -3.12324 -0.00021 0.00000 -0.03150 -0.03145 3.12850 D31 1.15786 0.00010 0.00000 -0.02766 -0.02754 1.13032 D32 1.15444 0.00027 0.00000 -0.01946 -0.01932 1.13512 D33 -1.08423 0.00001 0.00000 -0.02687 -0.02669 -1.11092 D34 -3.08632 0.00032 0.00000 -0.02303 -0.02277 -3.10909 D35 0.62928 -0.00001 0.00000 -0.04880 -0.04878 0.58050 D36 2.80881 -0.00016 0.00000 -0.05217 -0.05223 2.75658 D37 -1.47423 0.00007 0.00000 -0.05122 -0.05119 -1.52542 D38 -2.94120 0.00001 0.00000 -0.04044 -0.04040 -2.98160 D39 -0.76167 -0.00014 0.00000 -0.04380 -0.04385 -0.80552 D40 1.23847 0.00008 0.00000 -0.04286 -0.04281 1.19566 D41 -1.14650 -0.00005 0.00000 -0.04220 -0.04212 -1.18862 D42 1.03303 -0.00020 0.00000 -0.04557 -0.04556 0.98746 D43 3.03317 0.00002 0.00000 -0.04463 -0.04453 2.98864 D44 -0.94713 -0.00020 0.00000 -0.03147 -0.03147 -0.97860 D45 3.08018 0.00004 0.00000 -0.02391 -0.02391 3.05627 D46 1.03872 0.00013 0.00000 -0.02152 -0.02153 1.01719 D47 -3.06235 -0.00022 0.00000 -0.03063 -0.03067 -3.09303 D48 0.96495 0.00002 0.00000 -0.02307 -0.02311 0.94185 D49 -1.07650 0.00011 0.00000 -0.02068 -0.02073 -1.09724 D50 1.16993 -0.00038 0.00000 -0.02784 -0.02804 1.14188 D51 -1.08596 -0.00014 0.00000 -0.02027 -0.02048 -1.10643 D52 -3.12741 -0.00006 0.00000 -0.01789 -0.01810 3.13767 D53 -0.10824 0.00004 0.00000 0.06726 0.06731 -0.04093 D54 -2.28195 -0.00001 0.00000 0.07103 0.07113 -2.21082 D55 1.98020 0.00008 0.00000 0.07270 0.07268 2.05288 D56 -2.21602 0.00007 0.00000 0.07466 0.07472 -2.14130 D57 1.89346 0.00002 0.00000 0.07843 0.07854 1.97199 D58 -0.12758 0.00011 0.00000 0.08009 0.08010 -0.04749 D59 2.05096 0.00013 0.00000 0.07331 0.07325 2.12421 D60 -0.12275 0.00008 0.00000 0.07707 0.07707 -0.04568 D61 -2.14379 0.00017 0.00000 0.07874 0.07863 -2.06516 D62 -0.05741 0.00014 0.00000 0.03650 0.03652 -0.02090 D63 1.74312 -0.00005 0.00000 0.01838 0.01827 1.76139 D64 -1.95237 0.00003 0.00000 0.02122 0.02105 -1.93131 D65 -1.80718 0.00024 0.00000 0.02091 0.02100 -1.78618 D66 -0.00665 0.00005 0.00000 0.00279 0.00276 -0.00389 D67 2.58105 0.00014 0.00000 0.00563 0.00553 2.58659 D68 1.86901 0.00039 0.00000 0.03258 0.03259 1.90160 D69 -2.61365 0.00020 0.00000 0.01446 0.01435 -2.59930 D70 -0.02595 0.00029 0.00000 0.01730 0.01713 -0.00882 D71 2.20691 -0.00005 0.00000 -0.03217 -0.03252 2.17439 D72 -2.43578 0.00015 0.00000 -0.02516 -0.02531 -2.46110 D73 0.23318 0.00013 0.00000 -0.03250 -0.03259 0.20059 D74 -2.16204 0.00012 0.00000 0.00384 0.00393 -2.15811 D75 -0.19628 0.00027 0.00000 0.00997 0.00988 -0.18640 D76 2.45898 0.00027 0.00000 0.01163 0.01147 2.47045 D77 -0.35349 0.00008 0.00000 0.03895 0.03895 -0.31453 D78 1.72778 0.00074 0.00000 0.04184 0.04183 1.76961 D79 -2.43431 0.00045 0.00000 0.04537 0.04541 -2.38889 D80 0.33963 -0.00027 0.00000 -0.03079 -0.03069 0.30894 D81 -1.74619 0.00062 0.00000 -0.02861 -0.02854 -1.77473 D82 2.40487 0.00025 0.00000 -0.02122 -0.02122 2.38366 Item Value Threshold Converged? Maximum Force 0.004766 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.147076 0.001800 NO RMS Displacement 0.029906 0.001200 NO Predicted change in Energy=-2.425818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911833 0.352090 0.076966 2 6 0 -1.927096 1.763360 0.075519 3 1 0 -2.370749 -0.191517 0.898911 4 1 0 -2.401974 2.298634 0.893859 5 6 0 -1.587497 -0.307424 -1.094420 6 1 0 -1.715593 -1.387685 -1.144552 7 6 0 -1.606143 2.425761 -1.095227 8 1 0 -1.751867 3.503462 -1.149358 9 6 0 -0.595684 0.287137 -2.072889 10 1 0 0.405439 -0.085323 -1.815714 11 1 0 -0.793358 -0.089328 -3.085790 12 6 0 -0.583874 1.844025 -2.049758 13 1 0 -0.729369 2.252495 -3.058641 14 1 0 0.409530 2.191932 -1.734389 15 6 0 -3.425831 0.357587 -2.312447 16 1 0 -3.104568 -0.309812 -3.100324 17 6 0 -3.419568 1.741244 -2.330342 18 1 0 -3.088619 2.382922 -3.135499 19 8 0 -4.486286 -0.077927 -1.521994 20 8 0 -4.482965 2.209227 -1.560827 21 6 0 -5.285256 1.070455 -1.279445 22 1 0 -6.168616 1.059795 -1.942491 23 1 0 -5.591648 1.088867 -0.229941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411353 0.000000 3 H 1.087063 2.167105 0.000000 4 H 2.167160 1.087064 2.490351 0.000000 5 C 1.382858 2.402547 2.144828 3.377597 0.000000 6 H 2.134815 3.385616 2.456784 4.267925 1.088984 7 C 2.401581 1.382907 3.378069 2.146153 2.733248 8 H 3.385351 2.135178 4.269811 2.459468 3.814824 9 C 2.521576 2.927038 3.494504 4.013776 1.514793 10 H 3.023792 3.526346 3.884287 4.572374 2.131053 11 H 3.383617 3.835582 4.286776 4.911987 2.154943 12 C 2.917585 2.515463 4.003873 3.489561 2.559036 13 H 3.852504 3.390687 4.932498 4.292085 3.338822 14 H 3.471996 2.986514 4.510549 3.850147 3.262584 15 C 2.828695 3.150363 3.424548 3.885401 2.303324 16 H 3.457731 3.971204 4.067722 4.821941 2.514988 17 C 3.161984 2.831277 3.906873 3.426609 3.013475 18 H 3.978572 3.470393 4.839373 4.088313 3.695583 19 O 3.060947 3.534379 3.217013 3.978535 2.939127 20 O 3.569600 3.067392 4.034270 3.219316 3.864557 21 C 3.706195 3.686907 3.851254 3.813789 3.950470 22 H 4.764373 4.749511 4.905419 4.875160 4.855427 23 H 3.765378 3.738607 3.645254 3.591724 4.327838 6 7 8 9 10 6 H 0.000000 7 C 3.815335 0.000000 8 H 4.891284 1.088855 0.000000 9 C 2.218341 2.559406 3.540398 0.000000 10 H 2.577864 3.297136 4.239974 1.098687 0.000000 11 H 2.510907 3.308872 4.192452 1.098531 1.746489 12 C 3.541771 1.514787 2.220058 1.557105 2.180803 13 H 4.229336 2.157255 2.501156 2.202773 2.880634 14 H 4.204488 2.127473 2.594997 2.180202 2.278711 15 C 2.708296 3.011682 3.748528 2.841141 3.888642 16 H 2.629849 3.707971 4.491895 2.776053 3.744432 17 C 3.754974 2.298387 2.698399 3.186696 4.269879 18 H 4.479570 2.522356 2.643345 3.425811 4.476886 19 O 3.087825 3.840027 4.521311 3.946332 4.900540 20 O 4.557346 2.922290 3.050123 4.366645 5.406147 21 C 4.336259 3.925132 4.292002 4.820293 5.831588 22 H 5.143566 4.837342 5.109622 5.627750 6.674246 23 H 4.689736 4.291882 4.628122 5.385061 6.313355 11 12 13 14 15 11 H 0.000000 12 C 2.203430 0.000000 13 H 2.342854 1.098117 0.000000 14 H 2.911593 1.098793 1.747685 0.000000 15 C 2.779875 3.217953 3.379110 4.290567 0.000000 16 H 2.321749 3.478017 3.494098 4.524753 1.081378 17 C 3.289176 2.851395 2.833543 3.901316 1.383787 18 H 3.373828 2.782624 2.364102 3.773146 2.212037 19 O 4.010400 4.381924 4.680446 5.400591 1.392499 20 O 4.606742 3.946561 4.041634 4.895604 2.260760 21 C 4.978466 4.826468 5.031785 5.821965 2.243376 22 H 5.614358 5.640556 5.679237 6.678102 2.855317 23 H 5.706803 5.381431 5.744330 6.284445 3.092308 16 17 18 19 20 16 H 0.000000 17 C 2.213352 0.000000 18 H 2.693011 1.081460 0.000000 19 O 2.110459 2.258473 3.257706 0.000000 20 O 3.258156 1.393547 2.110441 2.287486 0.000000 21 C 3.158502 2.243911 3.161126 1.419847 1.421143 22 H 3.550322 2.858683 3.558134 2.073997 2.075639 23 H 4.047340 3.091150 4.047468 2.062192 2.062920 21 22 23 21 C 0.000000 22 H 1.104567 0.000000 23 H 1.093468 1.807364 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 -0.821901 0.723929 1.458275 2 6 0 -0.803573 -0.687220 1.473816 3 1 0 -0.386907 1.278227 2.286067 4 1 0 -0.350208 -1.211728 2.311108 5 6 0 -1.115349 1.368918 0.270767 6 1 0 -0.988243 2.448833 0.211491 7 6 0 -1.090818 -1.364035 0.302559 8 1 0 -0.941348 -2.441932 0.265104 9 6 0 -2.078627 0.760526 -0.727507 10 1 0 -3.087235 1.133490 -0.502296 11 1 0 -1.854009 1.125625 -1.738951 12 6 0 -2.087725 -0.796011 -0.686433 13 1 0 -1.913691 -1.215872 -1.686078 14 1 0 -3.088668 -1.142663 -0.394385 15 6 0 0.757178 0.694271 -0.888456 16 1 0 0.456249 1.351629 -1.692633 17 6 0 0.754380 -0.689512 -0.890271 18 1 0 0.447055 -1.341363 -1.696619 19 8 0 1.794579 1.141602 -0.074362 20 8 0 1.797238 -1.145850 -0.086419 21 6 0 2.589048 -0.001894 0.203488 22 1 0 3.490266 0.003205 -0.435143 23 1 0 2.866530 -0.007293 1.261150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545478 0.9992544 0.9274446 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 649.1964804484 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007362 -0.000201 0.001307 Ang= -0.86 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) = -500.490570892 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000071412 -0.000077164 -0.000039058 2 6 0.000006970 0.000072893 -0.000039407 3 1 0.000014204 -0.000008020 0.000003254 4 1 0.000018885 0.000006553 0.000007830 5 6 -0.000005879 0.000139227 0.000052330 6 1 -0.000036850 0.000012977 -0.000014878 7 6 -0.000019229 -0.000165361 -0.000009671 8 1 0.000019388 0.000000149 -0.000025897 9 6 -0.000061521 -0.000206114 0.000005804 10 1 -0.000030290 -0.000028463 0.000030918 11 1 0.000070967 -0.000083110 0.000017337 12 6 0.000011252 0.000177911 0.000093706 13 1 -0.000062251 0.000014003 0.000028337 14 1 -0.000012742 0.000094458 -0.000088850 15 6 -0.000027885 0.000351413 -0.000024431 16 1 0.000025837 0.000022195 -0.000012433 17 6 0.000076383 -0.000114176 0.000073034 18 1 0.000000117 0.000027220 0.000010362 19 8 0.000083148 -0.000389628 0.000024519 20 8 -0.000255795 -0.000420358 -0.000048573 21 6 0.000120799 0.000497485 -0.000084080 22 1 -0.000037087 0.000124502 0.000034679 23 1 0.000030165 -0.000048592 0.000005168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497485 RMS 0.000122900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419174 RMS 0.000057286 Search for a saddle point. Step number 19 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 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03815 0.00038 0.00325 0.00391 0.00503 Eigenvalues --- 0.01341 0.01446 0.01495 0.01613 0.02309 Eigenvalues --- 0.02431 0.02504 0.02806 0.03199 0.03542 Eigenvalues --- 0.03634 0.04080 0.04362 0.04681 0.05126 Eigenvalues --- 0.05199 0.05468 0.06408 0.07205 0.07457 Eigenvalues --- 0.07506 0.07956 0.08523 0.09065 0.09571 Eigenvalues --- 0.09985 0.10349 0.10660 0.11150 0.11809 Eigenvalues --- 0.11869 0.12639 0.14565 0.18631 0.18918 Eigenvalues --- 0.23699 0.25507 0.25829 0.25888 0.28663 Eigenvalues --- 0.29188 0.29885 0.30415 0.31510 0.31909 Eigenvalues --- 0.31947 0.32798 0.34021 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38141 0.38793 0.39435 Eigenvalues --- 0.41532 0.41587 0.43846 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56728 0.56005 -0.17493 0.17275 0.15777 D72 R18 D12 D6 D63 1 -0.15503 -0.12113 0.11642 -0.11574 -0.11432 RFO step: Lambda0=1.233171804D-08 Lambda=-6.04862644D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03157384 RMS(Int)= 0.00056330 Iteration 2 RMS(Cart)= 0.00072266 RMS(Int)= 0.00014716 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00014716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66707 0.00003 0.00000 0.00015 0.00017 2.66724 R2 2.05425 0.00000 0.00000 0.00008 0.00008 2.05433 R3 2.61322 -0.00008 0.00000 -0.00049 -0.00048 2.61274 R4 2.05425 0.00000 0.00000 0.00001 0.00001 2.05426 R5 2.61332 -0.00005 0.00000 -0.00015 -0.00013 2.61318 R6 2.05788 -0.00001 0.00000 -0.00024 -0.00024 2.05764 R7 2.86254 -0.00010 0.00000 -0.00057 -0.00056 2.86199 R8 4.35265 0.00004 0.00000 -0.00104 -0.00106 4.35159 R9 2.05764 0.00000 0.00000 0.00027 0.00027 2.05791 R10 2.86253 -0.00010 0.00000 -0.00027 -0.00026 2.86228 R11 4.34332 -0.00004 0.00000 0.00170 0.00168 4.34500 R12 2.07622 -0.00001 0.00000 0.00016 0.00016 2.07638 R13 2.07592 0.00000 0.00000 -0.00072 -0.00072 2.07520 R14 2.94250 0.00019 0.00000 0.00137 0.00141 2.94391 R15 2.07514 -0.00001 0.00000 0.00069 0.00069 2.07583 R16 2.07642 -0.00001 0.00000 -0.00026 -0.00026 2.07616 R17 2.04351 0.00000 0.00000 -0.00001 -0.00001 2.04350 R18 2.61498 -0.00017 0.00000 -0.00112 -0.00129 2.61369 R19 2.63144 0.00008 0.00000 0.00130 0.00125 2.63269 R20 2.04366 0.00001 0.00000 -0.00015 -0.00015 2.04351 R21 2.63342 -0.00005 0.00000 -0.00206 -0.00208 2.63134 R22 2.68312 0.00024 0.00000 0.00574 0.00582 2.68895 R23 2.68557 -0.00042 0.00000 -0.00652 -0.00642 2.67915 R24 2.08733 0.00001 0.00000 -0.00022 -0.00022 2.08711 R25 2.06636 -0.00001 0.00000 0.00038 0.00038 2.06673 A1 2.09007 0.00001 0.00000 0.00014 0.00022 2.09029 A2 2.06981 -0.00001 0.00000 -0.00090 -0.00108 2.06873 A3 2.09556 0.00000 0.00000 0.00172 0.00181 2.09737 A4 2.09016 0.00000 0.00000 0.00017 0.00025 2.09041 A5 2.06840 -0.00001 0.00000 0.00058 0.00041 2.06881 A6 2.09767 0.00000 0.00000 -0.00162 -0.00154 2.09614 A7 2.07660 0.00000 0.00000 0.00069 0.00070 2.07729 A8 2.11010 0.00004 0.00000 -0.00659 -0.00683 2.10326 A9 1.69417 0.00003 0.00000 0.00665 0.00672 1.70089 A10 2.02266 -0.00004 0.00000 0.00206 0.00225 2.02490 A11 1.73978 0.00000 0.00000 -0.00534 -0.00525 1.73452 A12 1.63851 -0.00003 0.00000 0.00779 0.00764 1.64615 A13 2.07729 0.00000 0.00000 -0.00058 -0.00058 2.07670 A14 2.10150 0.00003 0.00000 0.00771 0.00750 2.10900 A15 1.70033 0.00003 0.00000 -0.00291 -0.00283 1.69750 A16 2.02539 -0.00004 0.00000 -0.00341 -0.00323 2.02216 A17 1.73398 -0.00001 0.00000 0.00338 0.00346 1.73745 A18 1.65034 -0.00002 0.00000 -0.00917 -0.00935 1.64099 A19 1.88846 -0.00001 0.00000 -0.00430 -0.00408 1.88438 A20 1.92119 -0.00002 0.00000 0.00272 0.00298 1.92417 A21 1.96906 -0.00003 0.00000 0.00055 -0.00022 1.96884 A22 1.83757 -0.00003 0.00000 0.00132 0.00121 1.83878 A23 1.90558 0.00004 0.00000 -0.00055 -0.00030 1.90529 A24 1.93661 0.00004 0.00000 0.00013 0.00033 1.93695 A25 1.96950 -0.00004 0.00000 0.00013 -0.00063 1.96888 A26 1.92481 -0.00002 0.00000 -0.00367 -0.00343 1.92138 A27 1.88355 -0.00001 0.00000 0.00375 0.00398 1.88753 A28 1.93614 0.00003 0.00000 0.00064 0.00084 1.93697 A29 1.90467 0.00006 0.00000 0.00139 0.00164 1.90631 A30 1.83973 -0.00003 0.00000 -0.00224 -0.00235 1.83738 A31 1.54078 0.00001 0.00000 0.00944 0.00960 1.55038 A32 1.86703 0.00000 0.00000 0.00124 0.00086 1.86789 A33 1.78987 -0.00002 0.00000 -0.01057 -0.01032 1.77955 A34 2.22226 -0.00001 0.00000 -0.00232 -0.00238 2.21988 A35 2.03398 -0.00003 0.00000 -0.00240 -0.00236 2.03163 A36 1.90024 0.00004 0.00000 0.00358 0.00360 1.90384 A37 1.86964 0.00002 0.00000 -0.00059 -0.00098 1.86867 A38 1.55272 -0.00003 0.00000 -0.01220 -0.01202 1.54070 A39 1.77758 0.00002 0.00000 0.01458 0.01479 1.79237 A40 2.21968 0.00003 0.00000 0.00270 0.00261 2.22230 A41 1.90201 -0.00003 0.00000 -0.00230 -0.00228 1.89974 A42 2.03239 0.00000 0.00000 -0.00014 -0.00007 2.03232 A43 1.84683 -0.00014 0.00000 -0.00084 -0.00108 1.84576 A44 1.84526 0.00013 0.00000 0.00555 0.00541 1.85067 A45 1.87193 0.00001 0.00000 0.00141 0.00137 1.87330 A46 1.91737 0.00013 0.00000 0.00186 0.00189 1.91925 A47 1.91267 -0.00006 0.00000 -0.00292 -0.00293 1.90974 A48 1.91810 -0.00010 0.00000 -0.00133 -0.00128 1.91681 A49 1.91211 0.00003 0.00000 0.00228 0.00225 1.91436 A50 1.93074 -0.00001 0.00000 -0.00122 -0.00122 1.92952 D1 -0.00526 0.00000 0.00000 0.00920 0.00920 0.00394 D2 -2.90007 0.00002 0.00000 0.01331 0.01332 -2.88674 D3 2.88570 -0.00001 0.00000 0.01371 0.01370 2.89940 D4 -0.00910 0.00001 0.00000 0.01782 0.01782 0.00872 D5 -2.98528 0.00001 0.00000 -0.00317 -0.00317 -2.98845 D6 0.57611 0.00003 0.00000 0.00673 0.00662 0.58273 D7 -1.14897 0.00004 0.00000 -0.00522 -0.00507 -1.15404 D8 -0.09512 0.00000 0.00000 0.00112 0.00111 -0.09401 D9 -2.81692 0.00002 0.00000 0.01103 0.01090 -2.80602 D10 1.74118 0.00002 0.00000 -0.00093 -0.00079 1.74040 D11 2.99041 -0.00002 0.00000 -0.00498 -0.00498 2.98543 D12 -0.58399 -0.00003 0.00000 0.00382 0.00393 -0.58006 D13 1.15699 -0.00002 0.00000 -0.00702 -0.00718 1.14981 D14 0.09671 -0.00001 0.00000 -0.00112 -0.00111 0.09560 D15 2.80549 -0.00002 0.00000 0.00768 0.00781 2.81330 D16 -1.73672 -0.00001 0.00000 -0.00316 -0.00330 -1.74002 D17 1.59130 -0.00001 0.00000 -0.05721 -0.05722 1.53408 D18 -2.69247 -0.00006 0.00000 -0.05657 -0.05647 -2.74894 D19 -0.51886 -0.00004 0.00000 -0.05392 -0.05391 -0.57277 D20 -1.14280 0.00000 0.00000 -0.04737 -0.04743 -1.19023 D21 0.85662 -0.00005 0.00000 -0.04673 -0.04668 0.80994 D22 3.03024 -0.00003 0.00000 -0.04408 -0.04413 2.98611 D23 -2.93570 0.00002 0.00000 -0.04572 -0.04586 -2.98156 D24 -0.93628 -0.00003 0.00000 -0.04508 -0.04511 -0.98139 D25 1.23733 -0.00001 0.00000 -0.04242 -0.04255 1.19478 D26 -3.02212 -0.00002 0.00000 -0.03512 -0.03513 -3.05726 D27 1.01503 -0.00001 0.00000 -0.03637 -0.03634 0.97868 D28 -0.98315 -0.00005 0.00000 -0.03621 -0.03618 -1.01933 D29 -0.90865 -0.00001 0.00000 -0.03391 -0.03388 -0.94254 D30 3.12850 -0.00001 0.00000 -0.03515 -0.03509 3.09340 D31 1.13032 -0.00004 0.00000 -0.03500 -0.03493 1.09539 D32 1.13512 -0.00006 0.00000 -0.03091 -0.03073 1.10439 D33 -1.11092 -0.00005 0.00000 -0.03215 -0.03194 -1.14286 D34 -3.10909 -0.00009 0.00000 -0.03200 -0.03178 -3.14087 D35 0.58050 0.00001 0.00000 -0.05147 -0.05147 0.52902 D36 2.75658 0.00001 0.00000 -0.05336 -0.05346 2.70312 D37 -1.52542 -0.00004 0.00000 -0.05586 -0.05586 -1.58128 D38 -2.98160 0.00000 0.00000 -0.04235 -0.04230 -3.02390 D39 -0.80552 0.00000 0.00000 -0.04424 -0.04429 -0.84981 D40 1.19566 -0.00004 0.00000 -0.04674 -0.04668 1.14898 D41 -1.18862 -0.00002 0.00000 -0.04395 -0.04382 -1.23244 D42 0.98746 -0.00003 0.00000 -0.04584 -0.04581 0.94166 D43 2.98864 -0.00007 0.00000 -0.04834 -0.04820 2.94045 D44 -0.97860 0.00000 0.00000 -0.03540 -0.03544 -1.01404 D45 3.05627 -0.00002 0.00000 -0.03351 -0.03351 3.02276 D46 1.01719 -0.00001 0.00000 -0.03186 -0.03188 0.98531 D47 -3.09303 0.00000 0.00000 -0.03486 -0.03493 -3.12795 D48 0.94185 -0.00002 0.00000 -0.03296 -0.03300 0.90884 D49 -1.09724 -0.00002 0.00000 -0.03131 -0.03137 -1.12861 D50 1.14188 0.00004 0.00000 -0.02986 -0.03009 1.11179 D51 -1.10643 0.00002 0.00000 -0.02797 -0.02816 -1.13460 D52 3.13767 0.00002 0.00000 -0.02632 -0.02653 3.11114 D53 -0.04093 0.00001 0.00000 0.07068 0.07066 0.02973 D54 -2.21082 0.00004 0.00000 0.07493 0.07501 -2.13581 D55 2.05288 0.00002 0.00000 0.07646 0.07642 2.12930 D56 -2.14130 0.00002 0.00000 0.07614 0.07617 -2.06513 D57 1.97199 0.00005 0.00000 0.08039 0.08052 2.05251 D58 -0.04749 0.00003 0.00000 0.08192 0.08192 0.03443 D59 2.12421 0.00000 0.00000 0.07478 0.07469 2.19890 D60 -0.04568 0.00003 0.00000 0.07904 0.07904 0.03336 D61 -2.06516 0.00001 0.00000 0.08056 0.08044 -1.98472 D62 -0.02090 0.00001 0.00000 0.04069 0.04068 0.01979 D63 1.76139 0.00000 0.00000 0.02510 0.02497 1.78636 D64 -1.93131 -0.00001 0.00000 0.02525 0.02518 -1.90614 D65 -1.78618 0.00001 0.00000 0.02808 0.02820 -1.75798 D66 -0.00389 0.00000 0.00000 0.01249 0.01249 0.00860 D67 2.58659 -0.00001 0.00000 0.01264 0.01270 2.59929 D68 1.90160 0.00000 0.00000 0.03075 0.03084 1.93244 D69 -2.59930 -0.00001 0.00000 0.01516 0.01513 -2.58417 D70 -0.00882 -0.00002 0.00000 0.01531 0.01534 0.00652 D71 2.17439 -0.00002 0.00000 -0.02668 -0.02696 2.14743 D72 -2.46110 -0.00003 0.00000 -0.02195 -0.02190 -2.48300 D73 0.20059 -0.00002 0.00000 -0.02454 -0.02450 0.17609 D74 -2.15811 -0.00004 0.00000 -0.00612 -0.00583 -2.16394 D75 -0.18640 -0.00001 0.00000 -0.00090 -0.00092 -0.18732 D76 2.47045 -0.00001 0.00000 0.00034 0.00033 2.47078 D77 -0.31453 0.00002 0.00000 0.02433 0.02424 -0.29030 D78 1.76961 -0.00002 0.00000 0.02460 0.02456 1.79417 D79 -2.38889 0.00001 0.00000 0.02240 0.02237 -2.36652 D80 0.30894 0.00000 0.00000 -0.01408 -0.01404 0.29490 D81 -1.77473 -0.00010 0.00000 -0.01640 -0.01639 -1.79113 D82 2.38366 -0.00005 0.00000 -0.01551 -0.01551 2.36815 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.139899 0.001800 NO RMS Displacement 0.031584 0.001200 NO Predicted change in Energy=-3.406695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.927122 0.357238 0.076665 2 6 0 -1.915454 1.768634 0.076516 3 1 0 -2.400031 -0.178470 0.895915 4 1 0 -2.376164 2.312323 0.897409 5 6 0 -1.604681 -0.305920 -1.092884 6 1 0 -1.749497 -1.383792 -1.146082 7 6 0 -1.592268 2.426420 -1.096133 8 1 0 -1.722647 3.506312 -1.148634 9 6 0 -0.585625 0.275553 -2.050549 10 1 0 0.408680 -0.075530 -1.741683 11 1 0 -0.737050 -0.130846 -3.059433 12 6 0 -0.594867 1.833262 -2.069542 13 1 0 -0.784735 2.213130 -3.082615 14 1 0 0.404589 2.204197 -1.803943 15 6 0 -3.419425 0.378339 -2.334340 16 1 0 -3.084401 -0.264007 -3.137161 17 6 0 -3.423853 1.761323 -2.316631 18 1 0 -3.100465 2.428226 -3.104056 19 8 0 -4.485555 -0.090353 -1.569754 20 8 0 -4.488785 2.197733 -1.532815 21 6 0 -5.283098 1.051373 -1.278012 22 1 0 -6.176663 1.063014 -1.927021 23 1 0 -5.574309 1.031818 -0.224009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411445 0.000000 3 H 1.087105 2.167359 0.000000 4 H 2.167399 1.087068 2.490907 0.000000 5 C 1.382603 2.401635 2.145728 3.378113 0.000000 6 H 2.134911 3.385274 2.458811 4.269641 1.088857 7 C 2.401894 1.382836 3.377305 2.145162 2.732370 8 H 3.385237 2.134874 4.268096 2.457434 3.814464 9 C 2.516212 2.919271 3.489965 4.005610 1.514499 10 H 2.991597 3.479711 3.854397 4.519071 2.127826 11 H 3.389632 3.851083 4.290985 4.930757 2.156559 12 C 2.925706 2.520653 4.012433 3.493611 2.559235 13 H 3.838024 3.384702 4.915041 4.287549 3.313148 14 H 3.519207 3.018019 4.564233 3.878348 3.292940 15 C 2.835552 3.163396 3.432746 3.908054 2.302762 16 H 3.471875 3.978165 4.091624 4.839095 2.523965 17 C 3.152700 2.828864 3.889917 3.425100 3.013376 18 H 3.972746 3.457651 4.825478 4.068141 3.709142 19 O 3.075160 3.573717 3.230588 4.038474 2.928021 20 O 3.541181 3.065306 3.988479 3.222156 3.844460 21 C 3.685044 3.700032 3.814518 3.843530 3.925209 22 H 4.750944 4.761299 4.875777 4.897140 4.844872 23 H 3.721214 3.744387 3.577020 3.622900 4.278135 6 7 8 9 10 6 H 0.000000 7 C 3.813782 0.000000 8 H 4.890178 1.089000 0.000000 9 C 2.219478 2.559388 3.541761 0.000000 10 H 2.593071 3.268070 4.209971 1.098773 0.000000 11 H 2.501166 3.335499 4.225100 1.098151 1.747061 12 C 3.540535 1.514652 2.217894 1.557852 2.181304 13 H 4.197472 2.154927 2.508442 2.204315 2.908660 14 H 4.236334 2.130215 2.578773 2.181972 2.280580 15 C 2.702909 3.011030 3.750889 2.849828 3.900209 16 H 2.645805 3.691973 4.474810 2.777721 3.766232 17 C 3.750386 2.299277 2.702463 3.214630 4.288695 18 H 4.493357 2.511259 2.623800 3.473945 4.520946 19 O 3.055895 3.863881 4.554887 3.946454 4.897276 20 O 4.525548 2.938163 3.084070 4.381492 5.403380 21 C 4.293457 3.942850 4.326693 4.823376 5.820760 22 H 5.118254 4.854476 5.139440 5.647571 6.685610 23 H 4.616772 4.308384 4.670476 5.366111 6.271022 11 12 13 14 15 11 H 0.000000 12 C 2.204046 0.000000 13 H 2.344575 1.098483 0.000000 14 H 2.886523 1.098657 1.746303 0.000000 15 C 2.824918 3.188267 3.296659 4.270616 0.000000 16 H 2.352410 3.425804 3.380480 4.476891 1.081375 17 C 3.369120 2.840667 2.784924 3.887924 1.383104 18 H 3.483759 2.775288 2.325797 3.745115 2.212744 19 O 4.033866 4.368928 4.614200 5.406784 1.393161 20 O 4.672083 3.947595 4.015233 4.900883 2.257470 21 C 5.023709 4.818441 4.984128 5.827125 2.245458 22 H 5.683049 5.636492 5.633032 6.680593 2.870026 23 H 5.726298 5.370582 5.701503 6.294274 3.086107 16 17 18 19 20 16 H 0.000000 17 C 2.211438 0.000000 18 H 2.692485 1.081378 0.000000 19 O 2.109539 2.261358 3.258189 0.000000 20 O 3.256745 1.392444 2.109349 2.288387 0.000000 21 C 3.165585 2.244894 3.161336 1.422929 1.417745 22 H 3.575962 2.866600 3.565419 2.077918 2.071695 23 H 4.045400 3.087994 4.045309 2.062931 2.061721 21 22 23 21 C 0.000000 22 H 1.104449 0.000000 23 H 1.093668 1.806669 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 -0.807082 0.687241 1.474925 2 6 0 -0.820940 -0.724046 1.459010 3 1 0 -0.357376 1.213115 2.313386 4 1 0 -0.385156 -1.277497 2.286959 5 6 0 -1.094326 1.363688 0.303814 6 1 0 -0.946345 2.441802 0.266634 7 6 0 -1.110896 -1.368427 0.270340 8 1 0 -0.980726 -2.447925 0.209851 9 6 0 -2.085992 0.794582 -0.689374 10 1 0 -3.088315 1.144147 -0.405730 11 1 0 -1.904645 1.211650 -1.688926 12 6 0 -2.078628 -0.762843 -0.725116 13 1 0 -1.859956 -1.132020 -1.736332 14 1 0 -3.085965 -1.134771 -0.492761 15 6 0 0.754701 0.689577 -0.891756 16 1 0 0.444179 1.341248 -1.696910 17 6 0 0.756458 -0.693523 -0.889045 18 1 0 0.455079 -1.351212 -1.692782 19 8 0 1.798863 1.147922 -0.091417 20 8 0 1.797453 -1.140433 -0.079413 21 6 0 2.585802 0.001596 0.210893 22 1 0 3.497852 -0.004657 -0.411949 23 1 0 2.846254 0.009135 1.273068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528337 0.9990442 0.9275902 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 649.1453625799 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.009450 0.000250 0.001749 Ang= -1.10 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) = -500.490566886 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.000045870 0.000036641 0.000044326 2 6 0.000004133 -0.000035990 0.000021844 3 1 -0.000003819 0.000003470 0.000002317 4 1 -0.000007597 0.000000556 -0.000006173 5 6 -0.000004494 -0.000081939 -0.000149151 6 1 0.000013882 -0.000010137 -0.000009287 7 6 0.000022856 0.000140164 0.000089707 8 1 -0.000011837 -0.000001758 0.000041576 9 6 0.000093906 0.000128425 0.000067521 10 1 0.000026507 0.000002134 -0.000026832 11 1 -0.000056339 0.000070986 -0.000014262 12 6 -0.000049009 -0.000098276 -0.000088034 13 1 0.000035068 0.000006928 -0.000024740 14 1 0.000008669 -0.000062835 0.000049288 15 6 0.000042663 -0.000563895 0.000045567 16 1 -0.000003418 -0.000052356 0.000031284 17 6 -0.000172693 -0.000116416 -0.000076831 18 1 -0.000006440 -0.000083002 -0.000052848 19 8 -0.000413211 0.001216259 -0.000180393 20 8 0.000807316 0.001430635 0.000174197 21 6 -0.000227382 -0.001686744 0.000095323 22 1 -0.000015553 -0.000412948 -0.000037918 23 1 -0.000037339 0.000170099 0.000003519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001686744 RMS 0.000341333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001312531 RMS 0.000154387 Search for a saddle point. Step number 20 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 10 11 12 13 14 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03818 0.00064 0.00206 0.00355 0.00512 Eigenvalues --- 0.01334 0.01441 0.01494 0.01613 0.02307 Eigenvalues --- 0.02414 0.02482 0.02805 0.03198 0.03534 Eigenvalues --- 0.03631 0.04080 0.04362 0.04681 0.05125 Eigenvalues --- 0.05195 0.05468 0.06387 0.07203 0.07455 Eigenvalues --- 0.07506 0.07957 0.08523 0.09065 0.09569 Eigenvalues --- 0.10034 0.10349 0.10661 0.11196 0.11809 Eigenvalues --- 0.11869 0.12644 0.14567 0.18645 0.18919 Eigenvalues --- 0.23878 0.25512 0.25885 0.25893 0.28664 Eigenvalues --- 0.29260 0.29886 0.30415 0.31510 0.31910 Eigenvalues --- 0.31951 0.32796 0.34022 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38152 0.38793 0.39445 Eigenvalues --- 0.41529 0.41599 0.43844 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56556 0.56141 -0.17526 0.17315 0.15592 D72 R18 D12 D6 D63 1 -0.15454 -0.12125 0.11679 -0.11550 -0.11520 RFO step: Lambda0=1.280170591D-09 Lambda=-3.96739982D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01325164 RMS(Int)= 0.00009658 Iteration 2 RMS(Cart)= 0.00012300 RMS(Int)= 0.00002464 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00001 0.00000 -0.00005 -0.00005 2.66720 R2 2.05433 0.00000 0.00000 -0.00005 -0.00005 2.05428 R3 2.61274 0.00010 0.00000 0.00041 0.00041 2.61315 R4 2.05426 0.00000 0.00000 0.00003 0.00003 2.05429 R5 2.61318 0.00001 0.00000 -0.00016 -0.00016 2.61302 R6 2.05764 0.00001 0.00000 0.00013 0.00013 2.05777 R7 2.86199 0.00004 0.00000 0.00027 0.00027 2.86226 R8 4.35159 -0.00006 0.00000 -0.00396 -0.00396 4.34763 R9 2.05791 0.00000 0.00000 -0.00014 -0.00014 2.05777 R10 2.86228 0.00007 0.00000 -0.00003 -0.00002 2.86226 R11 4.34500 0.00008 0.00000 0.00394 0.00393 4.34894 R12 2.07638 0.00002 0.00000 -0.00009 -0.00009 2.07629 R13 2.07520 -0.00001 0.00000 0.00030 0.00030 2.07550 R14 2.94391 -0.00011 0.00000 -0.00043 -0.00042 2.94349 R15 2.07583 0.00002 0.00000 -0.00027 -0.00027 2.07556 R16 2.07616 0.00000 0.00000 0.00013 0.00013 2.07629 R17 2.04350 0.00001 0.00000 0.00006 0.00006 2.04356 R18 2.61369 0.00018 0.00000 0.00054 0.00051 2.61420 R19 2.63269 -0.00025 0.00000 -0.00066 -0.00067 2.63202 R20 2.04351 -0.00001 0.00000 0.00001 0.00001 2.04352 R21 2.63134 0.00017 0.00000 0.00060 0.00060 2.63194 R22 2.68895 -0.00092 0.00000 -0.00506 -0.00504 2.68390 R23 2.67915 0.00131 0.00000 0.00601 0.00603 2.68518 R24 2.08711 0.00003 0.00000 0.00011 0.00011 2.08721 R25 2.06673 0.00001 0.00000 -0.00012 -0.00012 2.06661 A1 2.09029 -0.00002 0.00000 -0.00003 -0.00002 2.09027 A2 2.06873 0.00003 0.00000 0.00015 0.00012 2.06885 A3 2.09737 -0.00001 0.00000 -0.00060 -0.00059 2.09677 A4 2.09041 0.00001 0.00000 -0.00014 -0.00013 2.09028 A5 2.06881 -0.00002 0.00000 0.00021 0.00018 2.06899 A6 2.09614 0.00001 0.00000 0.00046 0.00047 2.09661 A7 2.07729 0.00000 0.00000 -0.00039 -0.00039 2.07691 A8 2.10326 -0.00004 0.00000 0.00248 0.00245 2.10571 A9 1.70089 -0.00002 0.00000 -0.00196 -0.00196 1.69893 A10 2.02490 0.00004 0.00000 -0.00119 -0.00115 2.02375 A11 1.73452 -0.00002 0.00000 0.00170 0.00172 1.73625 A12 1.64615 0.00004 0.00000 -0.00181 -0.00184 1.64431 A13 2.07670 0.00001 0.00000 0.00027 0.00027 2.07697 A14 2.10900 -0.00002 0.00000 -0.00264 -0.00267 2.10634 A15 1.69750 -0.00001 0.00000 0.00080 0.00081 1.69831 A16 2.02216 0.00001 0.00000 0.00145 0.00148 2.02364 A17 1.73745 0.00002 0.00000 -0.00119 -0.00117 1.73627 A18 1.64099 0.00000 0.00000 0.00255 0.00252 1.64351 A19 1.88438 0.00002 0.00000 0.00142 0.00145 1.88583 A20 1.92417 0.00001 0.00000 -0.00136 -0.00132 1.92285 A21 1.96884 0.00000 0.00000 0.00043 0.00032 1.96916 A22 1.83878 0.00002 0.00000 -0.00042 -0.00043 1.83834 A23 1.90529 -0.00002 0.00000 0.00027 0.00031 1.90560 A24 1.93695 -0.00003 0.00000 -0.00034 -0.00031 1.93664 A25 1.96888 0.00005 0.00000 0.00041 0.00030 1.96917 A26 1.92138 0.00000 0.00000 0.00120 0.00124 1.92262 A27 1.88753 -0.00001 0.00000 -0.00141 -0.00137 1.88615 A28 1.93697 -0.00002 0.00000 -0.00033 -0.00030 1.93667 A29 1.90631 -0.00005 0.00000 -0.00071 -0.00067 1.90563 A30 1.83738 0.00002 0.00000 0.00081 0.00079 1.83817 A31 1.55038 -0.00002 0.00000 -0.00370 -0.00367 1.54671 A32 1.86789 -0.00001 0.00000 0.00077 0.00070 1.86859 A33 1.77955 0.00006 0.00000 0.00526 0.00530 1.78485 A34 2.21988 0.00005 0.00000 0.00082 0.00081 2.22069 A35 2.03163 0.00004 0.00000 0.00073 0.00074 2.03237 A36 1.90384 -0.00010 0.00000 -0.00231 -0.00231 1.90153 A37 1.86867 -0.00001 0.00000 -0.00041 -0.00049 1.86818 A38 1.54070 0.00006 0.00000 0.00459 0.00463 1.54533 A39 1.79237 -0.00010 0.00000 -0.00683 -0.00679 1.78558 A40 2.22230 -0.00008 0.00000 -0.00139 -0.00140 2.22089 A41 1.89974 0.00013 0.00000 0.00211 0.00212 1.90186 A42 2.03232 -0.00003 0.00000 0.00014 0.00015 2.03248 A43 1.84576 0.00046 0.00000 0.00225 0.00221 1.84797 A44 1.85067 -0.00044 0.00000 -0.00324 -0.00326 1.84741 A45 1.87330 -0.00006 0.00000 -0.00051 -0.00051 1.87279 A46 1.91925 -0.00037 0.00000 -0.00144 -0.00143 1.91782 A47 1.90974 0.00019 0.00000 0.00281 0.00281 1.91255 A48 1.91681 0.00038 0.00000 0.00130 0.00131 1.91812 A49 1.91436 -0.00013 0.00000 -0.00253 -0.00253 1.91183 A50 1.92952 -0.00001 0.00000 0.00033 0.00033 1.92985 D1 0.00394 0.00000 0.00000 -0.00368 -0.00368 0.00026 D2 -2.88674 -0.00001 0.00000 -0.00609 -0.00608 -2.89282 D3 2.89940 0.00000 0.00000 -0.00599 -0.00600 2.89340 D4 0.00872 -0.00001 0.00000 -0.00840 -0.00840 0.00032 D5 -2.98845 0.00000 0.00000 0.00091 0.00092 -2.98753 D6 0.58273 -0.00001 0.00000 -0.00117 -0.00118 0.58155 D7 -1.15404 -0.00004 0.00000 0.00161 0.00164 -1.15240 D8 -0.09401 0.00001 0.00000 -0.00132 -0.00132 -0.09534 D9 -2.80602 0.00000 0.00000 -0.00341 -0.00343 -2.80944 D10 1.74040 -0.00003 0.00000 -0.00062 -0.00060 1.73980 D11 2.98543 0.00002 0.00000 0.00151 0.00151 2.98694 D12 -0.58006 0.00003 0.00000 -0.00058 -0.00056 -0.58062 D13 1.14981 0.00001 0.00000 0.00236 0.00232 1.15213 D14 0.09560 0.00001 0.00000 -0.00081 -0.00081 0.09479 D15 2.81330 0.00002 0.00000 -0.00291 -0.00288 2.81041 D16 -1.74002 0.00000 0.00000 0.00003 0.00000 -1.74002 D17 1.53408 0.00001 0.00000 0.02168 0.02168 1.55576 D18 -2.74894 0.00004 0.00000 0.02126 0.02127 -2.72766 D19 -0.57277 0.00001 0.00000 0.02010 0.02010 -0.55267 D20 -1.19023 0.00001 0.00000 0.01950 0.01949 -1.17074 D21 0.80994 0.00004 0.00000 0.01908 0.01909 0.82903 D22 2.98611 0.00001 0.00000 0.01792 0.01791 3.00402 D23 -2.98156 0.00000 0.00000 0.01874 0.01871 -2.96284 D24 -0.98139 0.00004 0.00000 0.01832 0.01831 -0.96308 D25 1.19478 0.00001 0.00000 0.01716 0.01713 1.21191 D26 -3.05726 0.00004 0.00000 0.01612 0.01612 -3.04114 D27 0.97868 0.00000 0.00000 0.01647 0.01648 0.99516 D28 -1.01933 0.00008 0.00000 0.01648 0.01648 -1.00285 D29 -0.94254 0.00003 0.00000 0.01561 0.01562 -0.92692 D30 3.09340 -0.00001 0.00000 0.01596 0.01598 3.10938 D31 1.09539 0.00007 0.00000 0.01597 0.01598 1.11137 D32 1.10439 0.00008 0.00000 0.01428 0.01431 1.11870 D33 -1.14286 0.00003 0.00000 0.01463 0.01467 -1.12819 D34 -3.14087 0.00012 0.00000 0.01463 0.01467 -3.12620 D35 0.52902 -0.00001 0.00000 0.01950 0.01950 0.54852 D36 2.70312 0.00000 0.00000 0.02028 0.02026 2.72338 D37 -1.58128 0.00002 0.00000 0.02110 0.02110 -1.56018 D38 -3.02390 -0.00001 0.00000 0.01723 0.01724 -3.00666 D39 -0.84981 0.00001 0.00000 0.01802 0.01801 -0.83180 D40 1.14898 0.00003 0.00000 0.01883 0.01884 1.16782 D41 -1.23244 0.00002 0.00000 0.01746 0.01748 -1.21496 D42 0.94166 0.00003 0.00000 0.01824 0.01825 0.95991 D43 2.94045 0.00005 0.00000 0.01906 0.01908 2.95953 D44 -1.01404 -0.00001 0.00000 0.01628 0.01627 -0.99777 D45 3.02276 0.00006 0.00000 0.01616 0.01616 3.03891 D46 0.98531 0.00008 0.00000 0.01547 0.01546 1.00077 D47 -3.12795 -0.00002 0.00000 0.01608 0.01606 -3.11189 D48 0.90884 0.00005 0.00000 0.01595 0.01595 0.92479 D49 -1.12861 0.00007 0.00000 0.01527 0.01526 -1.11335 D50 1.11179 -0.00004 0.00000 0.01421 0.01417 1.12596 D51 -1.13460 0.00003 0.00000 0.01409 0.01405 -1.12054 D52 3.11114 0.00006 0.00000 0.01340 0.01336 3.12450 D53 0.02973 0.00001 0.00000 -0.02705 -0.02705 0.00268 D54 -2.13581 -0.00001 0.00000 -0.02869 -0.02868 -2.16449 D55 2.12930 0.00000 0.00000 -0.02906 -0.02906 2.10024 D56 -2.06513 0.00000 0.00000 -0.02931 -0.02930 -2.09444 D57 2.05251 -0.00003 0.00000 -0.03095 -0.03093 2.02158 D58 0.03443 -0.00001 0.00000 -0.03131 -0.03131 0.00312 D59 2.19890 0.00000 0.00000 -0.02877 -0.02879 2.17011 D60 0.03336 -0.00002 0.00000 -0.03041 -0.03041 0.00295 D61 -1.98472 0.00000 0.00000 -0.03078 -0.03079 -2.01552 D62 0.01979 -0.00002 0.00000 -0.01832 -0.01833 0.00146 D63 1.78636 0.00001 0.00000 -0.01316 -0.01319 1.77317 D64 -1.90614 0.00004 0.00000 -0.01123 -0.01124 -1.91738 D65 -1.75798 -0.00001 0.00000 -0.01440 -0.01437 -1.77235 D66 0.00860 0.00002 0.00000 -0.00923 -0.00923 -0.00063 D67 2.59929 0.00006 0.00000 -0.00730 -0.00729 2.59200 D68 1.93244 0.00001 0.00000 -0.01295 -0.01294 1.91951 D69 -2.58417 0.00003 0.00000 -0.00779 -0.00780 -2.59197 D70 0.00652 0.00007 0.00000 -0.00586 -0.00585 0.00067 D71 2.14743 0.00004 0.00000 0.01065 0.01059 2.15802 D72 -2.48300 0.00006 0.00000 0.00931 0.00931 -2.47368 D73 0.17609 0.00006 0.00000 0.00821 0.00822 0.18431 D74 -2.16394 0.00005 0.00000 0.00492 0.00498 -2.15896 D75 -0.18732 0.00003 0.00000 0.00208 0.00207 -0.18524 D76 2.47078 0.00004 0.00000 0.00314 0.00314 2.47392 D77 -0.29030 -0.00004 0.00000 -0.00706 -0.00708 -0.29738 D78 1.79417 0.00017 0.00000 -0.00661 -0.00662 1.78756 D79 -2.36652 0.00005 0.00000 -0.00530 -0.00531 -2.37182 D80 0.29490 -0.00003 0.00000 0.00279 0.00280 0.29771 D81 -1.79113 0.00023 0.00000 0.00409 0.00409 -1.78704 D82 2.36815 0.00009 0.00000 0.00447 0.00447 2.37262 Item Value Threshold Converged? Maximum Force 0.001313 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.054481 0.001800 NO RMS Displacement 0.013249 0.001200 NO Predicted change in Energy=-2.025224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.921441 0.354572 0.076451 2 6 0 -1.920494 1.765991 0.076438 3 1 0 -2.388777 -0.184758 0.896490 4 1 0 -2.386895 2.305973 0.896586 5 6 0 -1.598773 -0.306246 -1.094612 6 1 0 -1.736616 -1.385135 -1.147128 7 6 0 -1.597361 2.426501 -1.094590 8 1 0 -1.734318 3.505499 -1.147184 9 6 0 -0.589603 0.280797 -2.059546 10 1 0 0.407311 -0.079509 -1.770513 11 1 0 -0.758837 -0.113171 -3.070700 12 6 0 -0.590276 1.838426 -2.061070 13 1 0 -0.762834 2.230308 -3.072505 14 1 0 0.407208 2.200191 -1.775858 15 6 0 -3.421708 0.368987 -2.325074 16 1 0 -3.093302 -0.284601 -3.121571 17 6 0 -3.422296 1.752361 -2.323981 18 1 0 -3.093998 2.407652 -3.119094 19 8 0 -4.486314 -0.084371 -1.549839 20 8 0 -4.486613 2.204005 -1.547431 21 6 0 -5.283806 1.059010 -1.278125 22 1 0 -6.174804 1.059277 -1.930854 23 1 0 -5.578879 1.058217 -0.225082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411419 0.000000 3 H 1.087080 2.167301 0.000000 4 H 2.167310 1.087085 2.490732 0.000000 5 C 1.382817 2.401880 2.145542 3.377824 0.000000 6 H 2.134921 3.385338 2.458168 4.268947 1.088926 7 C 2.401928 1.382750 3.377783 2.145385 2.732748 8 H 3.385356 2.134901 4.268831 2.457990 3.814517 9 C 2.518277 2.922242 3.491693 4.008780 1.514643 10 H 3.003796 3.497967 3.865500 4.539992 2.128997 11 H 3.387476 3.845149 4.289572 4.923636 2.155852 12 C 2.922810 2.518664 4.009369 3.492016 2.559439 13 H 3.844045 3.386977 4.922312 4.289171 3.323397 14 H 3.501424 3.006281 4.543893 3.867837 3.281812 15 C 2.831666 3.157930 3.428127 3.898955 2.300667 16 H 3.465422 3.975886 4.080581 4.832771 2.518462 17 C 3.157286 2.831538 3.897695 3.427914 3.012382 18 H 3.975115 3.464141 4.831444 4.078728 3.701280 19 O 3.068561 3.556972 3.224014 4.013265 2.931612 20 O 3.554927 3.068188 4.009970 3.223730 3.853054 21 C 3.692778 3.694122 3.828460 3.830976 3.934091 22 H 4.755731 4.756871 4.886256 4.888448 4.848093 23 H 3.736695 3.738401 3.602730 3.606078 4.296403 6 7 8 9 10 6 H 0.000000 7 C 3.814541 0.000000 8 H 4.890634 1.088926 0.000000 9 C 2.218891 2.559446 3.541395 0.000000 10 H 2.586444 3.279583 4.222250 1.098725 0.000000 11 H 2.504810 3.325367 4.212630 1.098309 1.746860 12 C 3.541289 1.514640 2.218818 1.557630 2.181302 13 H 4.210316 2.155707 2.505346 2.203790 2.898220 14 H 4.224434 2.129234 2.585574 2.181326 2.279707 15 C 2.702598 3.012590 3.751322 2.845893 3.894878 16 H 2.636323 3.700888 4.484407 2.777784 3.757887 17 C 3.751050 2.301359 2.703260 3.203057 4.281117 18 H 4.485128 2.517716 2.634849 3.452268 4.501534 19 O 3.068388 3.854579 4.541231 3.946835 4.898600 20 O 4.539235 2.932976 3.070702 4.375806 5.405062 21 C 4.309706 3.936191 4.312925 4.822010 5.824731 22 H 5.127074 4.849910 5.129917 5.640661 6.681824 23 H 4.645764 4.298923 4.649743 5.372385 6.286275 11 12 13 14 15 11 H 0.000000 12 C 2.203746 0.000000 13 H 2.343484 1.098339 0.000000 14 H 2.896191 1.098724 1.746768 0.000000 15 C 2.807013 3.200930 3.330583 4.279667 0.000000 16 H 2.341304 3.449209 3.429032 4.498745 1.081405 17 C 3.336437 2.845499 2.803829 3.894366 1.383374 18 H 3.436549 2.777059 2.338365 3.755764 2.212243 19 O 4.025908 4.374656 4.641180 5.405263 1.392806 20 O 4.646070 3.947014 4.024062 4.899151 2.259655 21 C 5.006264 4.821796 5.003093 5.825605 2.244915 22 H 5.657436 5.640122 5.653680 6.681959 2.865561 23 H 5.718610 5.372685 5.716285 6.288263 3.088428 16 17 18 19 20 16 H 0.000000 17 C 2.212149 0.000000 18 H 2.692255 1.081384 0.000000 19 O 2.109719 2.259428 3.257497 0.000000 20 O 3.257667 1.392761 2.109733 2.288377 0.000000 21 C 3.162577 2.244944 3.162794 1.420261 1.420935 22 H 3.566436 2.865522 3.566706 2.074632 2.075428 23 H 4.046097 3.088376 4.046099 2.062568 2.062640 21 22 23 21 C 0.000000 22 H 1.104505 0.000000 23 H 1.093603 1.806872 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 -0.812826 0.704392 1.467415 2 6 0 -0.814011 -0.707026 1.466253 3 1 0 -0.369042 1.242985 2.300911 4 1 0 -0.371345 -1.247745 2.298974 5 6 0 -1.101762 1.366196 0.288129 6 1 0 -0.962292 2.445099 0.240434 7 6 0 -1.103635 -1.366550 0.285939 8 1 0 -0.965411 -2.445532 0.236426 9 6 0 -2.083025 0.780108 -0.705736 10 1 0 -3.087735 1.140376 -0.445044 11 1 0 -1.884877 1.174842 -1.711323 12 6 0 -2.082570 -0.777519 -0.708478 13 1 0 -1.881225 -1.168636 -1.714876 14 1 0 -3.087863 -1.139319 -0.452195 15 6 0 0.755501 0.691586 -0.890236 16 1 0 0.450117 1.345866 -1.695279 17 6 0 0.755824 -0.691788 -0.890225 18 1 0 0.450289 -1.346389 -1.694923 19 8 0 1.797579 1.144128 -0.084513 20 8 0 1.797423 -1.144249 -0.083916 21 6 0 2.586782 0.000381 0.208987 22 1 0 3.496081 0.000459 -0.417995 23 1 0 2.851620 0.000287 1.270038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531699 0.9990766 0.9274836 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 649.1397802282 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004261 -0.000098 -0.000617 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) = -500.490586246 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.000001645 -0.000003132 -0.000006288 2 6 0.000007842 -0.000007929 0.000027896 3 1 -0.000002800 -0.000001011 -0.000001787 4 1 -0.000000603 -0.000002579 -0.000001097 5 6 0.000000246 0.000003280 0.000010428 6 1 -0.000002920 0.000000762 -0.000007250 7 6 -0.000009001 0.000004069 -0.000030077 8 1 0.000006656 0.000002327 0.000004037 9 6 -0.000006494 -0.000010546 -0.000000339 10 1 -0.000000451 -0.000003551 -0.000004935 11 1 -0.000002463 0.000000317 -0.000000523 12 6 -0.000002771 0.000018261 -0.000005990 13 1 0.000004421 0.000003471 0.000001070 14 1 -0.000003368 0.000000716 0.000002841 15 6 -0.000008040 0.000024232 -0.000001908 16 1 0.000002093 -0.000002530 0.000003735 17 6 0.000012402 0.000058661 -0.000013775 18 1 -0.000008196 -0.000000223 -0.000010158 19 8 0.000060553 -0.000138454 0.000052929 20 8 -0.000061903 -0.000176089 0.000000395 21 6 0.000010549 0.000200037 -0.000016480 22 1 0.000009268 0.000050447 -0.000003794 23 1 -0.000003376 -0.000020538 0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200037 RMS 0.000040188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147358 RMS 0.000018650 Search for a saddle point. Step number 21 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 10 11 12 13 14 15 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03768 0.00041 0.00190 0.00356 0.00511 Eigenvalues --- 0.01333 0.01438 0.01494 0.01608 0.02318 Eigenvalues --- 0.02406 0.02481 0.02782 0.03204 0.03533 Eigenvalues --- 0.03632 0.04080 0.04362 0.04681 0.05088 Eigenvalues --- 0.05195 0.05466 0.06156 0.07203 0.07450 Eigenvalues --- 0.07506 0.07956 0.08523 0.09041 0.09569 Eigenvalues --- 0.10067 0.10381 0.10663 0.11217 0.11811 Eigenvalues --- 0.11869 0.12644 0.14567 0.18647 0.18910 Eigenvalues --- 0.23872 0.25511 0.25853 0.25894 0.28665 Eigenvalues --- 0.29246 0.29886 0.30416 0.31510 0.31903 Eigenvalues --- 0.31936 0.32801 0.34023 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38172 0.38793 0.39464 Eigenvalues --- 0.41532 0.41595 0.43844 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56363 0.56228 -0.17686 0.17537 0.15584 D72 R18 D63 D12 D6 1 -0.15426 -0.12070 -0.11583 0.11561 -0.11472 RFO step: Lambda0=3.399288150D-09 Lambda=-7.12885199D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00199291 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66720 0.00000 0.00000 0.00002 0.00002 2.66722 R2 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R3 2.61315 -0.00001 0.00000 -0.00009 -0.00009 2.61306 R4 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R5 2.61302 0.00003 0.00000 0.00007 0.00007 2.61308 R6 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R7 2.86226 0.00000 0.00000 -0.00001 -0.00001 2.86225 R8 4.34763 -0.00002 0.00000 0.00098 0.00098 4.34861 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86226 -0.00001 0.00000 -0.00001 -0.00001 2.86224 R11 4.34894 0.00000 0.00000 -0.00090 -0.00090 4.34804 R12 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R13 2.07550 0.00000 0.00000 0.00004 0.00004 2.07554 R14 2.94349 0.00002 0.00000 0.00003 0.00003 2.94353 R15 2.07556 0.00000 0.00000 -0.00005 -0.00005 2.07551 R16 2.07629 0.00000 0.00000 0.00001 0.00001 2.07629 R17 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R18 2.61420 0.00001 0.00000 0.00004 0.00004 2.61424 R19 2.63202 0.00003 0.00000 0.00007 0.00007 2.63209 R20 2.04352 0.00001 0.00000 0.00003 0.00003 2.04355 R21 2.63194 -0.00004 0.00000 0.00014 0.00014 2.63208 R22 2.68390 0.00012 0.00000 0.00072 0.00072 2.68462 R23 2.68518 -0.00015 0.00000 -0.00099 -0.00099 2.68419 R24 2.08721 0.00000 0.00000 0.00003 0.00003 2.08724 R25 2.06661 0.00000 0.00000 -0.00004 -0.00004 2.06657 A1 2.09027 0.00000 0.00000 -0.00002 -0.00002 2.09025 A2 2.06885 0.00000 0.00000 0.00013 0.00013 2.06898 A3 2.09677 0.00000 0.00000 -0.00015 -0.00015 2.09663 A4 2.09028 0.00000 0.00000 -0.00003 -0.00003 2.09025 A5 2.06899 0.00000 0.00000 -0.00010 -0.00010 2.06889 A6 2.09661 0.00000 0.00000 0.00013 0.00013 2.09674 A7 2.07691 0.00000 0.00000 0.00002 0.00002 2.07693 A8 2.10571 0.00000 0.00000 0.00055 0.00055 2.10626 A9 1.69893 0.00000 0.00000 -0.00057 -0.00057 1.69836 A10 2.02375 0.00000 0.00000 -0.00012 -0.00012 2.02363 A11 1.73625 0.00000 0.00000 0.00019 0.00019 1.73643 A12 1.64431 0.00000 0.00000 -0.00068 -0.00068 1.64363 A13 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07696 A14 2.10634 0.00000 0.00000 -0.00049 -0.00049 2.10584 A15 1.69831 0.00000 0.00000 0.00032 0.00032 1.69863 A16 2.02364 0.00000 0.00000 0.00012 0.00012 2.02377 A17 1.73627 0.00000 0.00000 -0.00018 -0.00018 1.73610 A18 1.64351 0.00000 0.00000 0.00076 0.00076 1.64427 A19 1.88583 0.00000 0.00000 0.00025 0.00025 1.88608 A20 1.92285 0.00000 0.00000 -0.00018 -0.00018 1.92267 A21 1.96916 0.00000 0.00000 0.00001 0.00001 1.96917 A22 1.83834 0.00000 0.00000 -0.00013 -0.00013 1.83821 A23 1.90560 0.00000 0.00000 0.00001 0.00001 1.90561 A24 1.93664 0.00000 0.00000 0.00004 0.00004 1.93668 A25 1.96917 0.00000 0.00000 0.00002 0.00001 1.96919 A26 1.92262 0.00000 0.00000 0.00022 0.00022 1.92284 A27 1.88615 0.00000 0.00000 -0.00031 -0.00031 1.88585 A28 1.93667 0.00000 0.00000 -0.00002 -0.00002 1.93665 A29 1.90563 0.00000 0.00000 -0.00006 -0.00006 1.90558 A30 1.83817 0.00000 0.00000 0.00015 0.00015 1.83832 A31 1.54671 0.00000 0.00000 -0.00091 -0.00091 1.54580 A32 1.86859 0.00001 0.00000 -0.00028 -0.00028 1.86831 A33 1.78485 -0.00001 0.00000 0.00029 0.00029 1.78515 A34 2.22069 0.00000 0.00000 0.00023 0.00023 2.22091 A35 2.03237 0.00000 0.00000 0.00022 0.00022 2.03259 A36 1.90153 0.00001 0.00000 0.00008 0.00008 1.90161 A37 1.86818 0.00000 0.00000 0.00028 0.00028 1.86846 A38 1.54533 0.00001 0.00000 0.00094 0.00094 1.54627 A39 1.78558 0.00001 0.00000 -0.00093 -0.00093 1.78465 A40 2.22089 0.00001 0.00000 -0.00001 -0.00001 2.22089 A41 1.90186 -0.00002 0.00000 -0.00029 -0.00029 1.90156 A42 2.03248 0.00001 0.00000 0.00008 0.00008 2.03256 A43 1.84797 -0.00006 0.00000 -0.00069 -0.00069 1.84728 A44 1.84741 0.00006 0.00000 0.00006 0.00006 1.84747 A45 1.87279 0.00001 0.00000 -0.00012 -0.00012 1.87267 A46 1.91782 0.00004 0.00000 0.00022 0.00022 1.91805 A47 1.91255 -0.00002 0.00000 -0.00049 -0.00049 1.91206 A48 1.91812 -0.00005 0.00000 -0.00022 -0.00022 1.91790 A49 1.91183 0.00002 0.00000 0.00049 0.00049 1.91231 A50 1.92985 0.00000 0.00000 0.00012 0.00012 1.92998 D1 0.00026 0.00000 0.00000 -0.00052 -0.00052 -0.00026 D2 -2.89282 0.00000 0.00000 -0.00053 -0.00053 -2.89336 D3 2.89340 0.00000 0.00000 -0.00073 -0.00073 2.89267 D4 0.00032 0.00000 0.00000 -0.00074 -0.00074 -0.00042 D5 -2.98753 0.00000 0.00000 0.00039 0.00039 -2.98714 D6 0.58155 0.00000 0.00000 -0.00076 -0.00076 0.58078 D7 -1.15240 0.00000 0.00000 0.00027 0.00027 -1.15213 D8 -0.09534 0.00000 0.00000 0.00020 0.00020 -0.09514 D9 -2.80944 0.00000 0.00000 -0.00096 -0.00096 -2.81040 D10 1.73980 0.00000 0.00000 0.00008 0.00008 1.73987 D11 2.98694 0.00000 0.00000 0.00041 0.00041 2.98734 D12 -0.58062 0.00000 0.00000 -0.00057 -0.00057 -0.58119 D13 1.15213 0.00000 0.00000 0.00042 0.00042 1.15255 D14 0.09479 0.00000 0.00000 0.00041 0.00041 0.09520 D15 2.81041 0.00000 0.00000 -0.00056 -0.00056 2.80986 D16 -1.74002 0.00000 0.00000 0.00043 0.00043 -1.73959 D17 1.55576 0.00000 0.00000 0.00385 0.00385 1.55960 D18 -2.72766 0.00000 0.00000 0.00374 0.00374 -2.72392 D19 -0.55267 0.00000 0.00000 0.00365 0.00365 -0.54902 D20 -1.17074 0.00000 0.00000 0.00269 0.00269 -1.16804 D21 0.82903 0.00000 0.00000 0.00258 0.00258 0.83161 D22 3.00402 0.00000 0.00000 0.00250 0.00250 3.00652 D23 -2.96284 0.00000 0.00000 0.00286 0.00286 -2.95999 D24 -0.96308 0.00000 0.00000 0.00275 0.00275 -0.96033 D25 1.21191 0.00000 0.00000 0.00266 0.00266 1.21458 D26 -3.04114 0.00000 0.00000 0.00195 0.00195 -3.03918 D27 0.99516 0.00001 0.00000 0.00211 0.00211 0.99727 D28 -1.00285 0.00000 0.00000 0.00200 0.00200 -1.00085 D29 -0.92692 0.00000 0.00000 0.00187 0.00187 -0.92505 D30 3.10938 0.00001 0.00000 0.00202 0.00202 3.11140 D31 1.11137 0.00000 0.00000 0.00191 0.00191 1.11328 D32 1.11870 0.00000 0.00000 0.00162 0.00162 1.12032 D33 -1.12819 0.00001 0.00000 0.00178 0.00178 -1.12641 D34 -3.12620 0.00000 0.00000 0.00167 0.00167 -3.12453 D35 0.54852 0.00000 0.00000 0.00346 0.00346 0.55198 D36 2.72338 0.00000 0.00000 0.00361 0.00361 2.72699 D37 -1.56018 0.00000 0.00000 0.00373 0.00373 -1.55645 D38 -3.00666 0.00000 0.00000 0.00250 0.00250 -3.00417 D39 -0.83180 0.00000 0.00000 0.00265 0.00265 -0.82915 D40 1.16782 0.00000 0.00000 0.00276 0.00277 1.17059 D41 -1.21496 0.00000 0.00000 0.00271 0.00271 -1.21225 D42 0.95991 0.00000 0.00000 0.00286 0.00286 0.96277 D43 2.95953 0.00000 0.00000 0.00298 0.00298 2.96250 D44 -0.99777 0.00001 0.00000 0.00203 0.00203 -0.99574 D45 3.03891 0.00000 0.00000 0.00163 0.00163 3.04054 D46 1.00077 -0.00001 0.00000 0.00140 0.00140 1.00217 D47 -3.11189 0.00001 0.00000 0.00199 0.00199 -3.10990 D48 0.92479 0.00000 0.00000 0.00159 0.00159 0.92638 D49 -1.11335 -0.00001 0.00000 0.00137 0.00137 -1.11198 D50 1.12596 0.00001 0.00000 0.00173 0.00173 1.12769 D51 -1.12054 0.00000 0.00000 0.00133 0.00133 -1.11922 D52 3.12450 -0.00001 0.00000 0.00110 0.00110 3.12560 D53 0.00268 0.00000 0.00000 -0.00464 -0.00464 -0.00196 D54 -2.16449 0.00000 0.00000 -0.00492 -0.00492 -2.16941 D55 2.10024 0.00000 0.00000 -0.00506 -0.00506 2.09518 D56 -2.09444 0.00000 0.00000 -0.00497 -0.00497 -2.09941 D57 2.02158 0.00000 0.00000 -0.00526 -0.00526 2.01633 D58 0.00312 0.00000 0.00000 -0.00539 -0.00539 -0.00227 D59 2.17011 0.00000 0.00000 -0.00484 -0.00485 2.16527 D60 0.00295 0.00000 0.00000 -0.00513 -0.00513 -0.00218 D61 -2.01552 0.00000 0.00000 -0.00526 -0.00526 -2.02078 D62 0.00146 0.00000 0.00000 -0.00235 -0.00235 -0.00089 D63 1.77317 0.00000 0.00000 -0.00086 -0.00086 1.77232 D64 -1.91738 0.00000 0.00000 -0.00128 -0.00128 -1.91866 D65 -1.77235 0.00000 0.00000 -0.00101 -0.00101 -1.77335 D66 -0.00063 0.00000 0.00000 0.00048 0.00048 -0.00015 D67 2.59200 0.00000 0.00000 0.00006 0.00006 2.59206 D68 1.91951 -0.00001 0.00000 -0.00211 -0.00211 1.91740 D69 -2.59197 0.00000 0.00000 -0.00061 -0.00061 -2.59258 D70 0.00067 -0.00001 0.00000 -0.00104 -0.00104 -0.00037 D71 2.15802 0.00000 0.00000 0.00224 0.00223 2.16026 D72 -2.47368 -0.00001 0.00000 0.00141 0.00141 -2.47228 D73 0.18431 0.00000 0.00000 0.00238 0.00238 0.18669 D74 -2.15896 0.00000 0.00000 -0.00067 -0.00067 -2.15963 D75 -0.18524 -0.00001 0.00000 -0.00090 -0.00090 -0.18615 D76 2.47392 -0.00001 0.00000 -0.00129 -0.00129 2.47263 D77 -0.29738 0.00000 0.00000 -0.00294 -0.00294 -0.30032 D78 1.78756 -0.00003 0.00000 -0.00316 -0.00316 1.78440 D79 -2.37182 -0.00002 0.00000 -0.00318 -0.00318 -2.37500 D80 0.29771 0.00001 0.00000 0.00241 0.00241 0.30012 D81 -1.78704 -0.00002 0.00000 0.00234 0.00234 -1.78469 D82 2.37262 0.00000 0.00000 0.00202 0.00202 2.37464 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.009270 0.001800 NO RMS Displacement 0.001993 0.001200 NO Predicted change in Energy=-3.548217D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.920230 0.354290 0.076578 2 6 0 -1.920971 1.765721 0.076412 3 1 0 -2.386690 -0.185489 0.896819 4 1 0 -2.388212 2.305203 0.896403 5 6 0 -1.597389 -0.306402 -1.094454 6 1 0 -1.734346 -1.385415 -1.146801 7 6 0 -1.598315 2.426386 -1.094701 8 1 0 -1.736163 3.505264 -1.147413 9 6 0 -0.590222 0.281418 -2.060998 10 1 0 0.407228 -0.080145 -1.775419 11 1 0 -0.762544 -0.110829 -3.072323 12 6 0 -0.589676 1.839064 -2.060006 13 1 0 -0.759516 2.232682 -3.071197 14 1 0 0.407392 2.199530 -1.771699 15 6 0 -3.422265 0.367759 -2.323598 16 1 0 -3.094398 -0.287329 -3.119077 17 6 0 -3.422017 1.751155 -2.324434 18 1 0 -3.093787 2.405142 -3.120673 19 8 0 -4.486205 -0.083991 -1.546450 20 8 0 -4.486093 2.204163 -1.548216 21 6 0 -5.284073 1.060476 -1.278452 22 1 0 -6.173700 1.060148 -1.933072 23 1 0 -5.581235 1.061174 -0.226019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411431 0.000000 3 H 1.087079 2.167298 0.000000 4 H 2.167298 1.087078 2.490692 0.000000 5 C 1.382771 2.401943 2.145410 3.377779 0.000000 6 H 2.134897 3.385372 2.457999 4.268827 1.088929 7 C 2.401896 1.382785 3.377807 2.145488 2.732789 8 H 3.385361 2.134926 4.268925 2.458149 3.814559 9 C 2.518623 2.922768 3.491988 4.009325 1.514637 10 H 3.005942 3.501002 3.867548 4.543457 2.129177 11 H 3.387056 3.844207 4.289232 4.922478 2.155732 12 C 2.922314 2.518335 4.008851 3.491758 2.559454 13 H 3.845010 3.387400 4.923454 4.289494 3.325131 14 H 3.498408 3.004161 4.540506 3.865920 3.279864 15 C 2.831455 3.157251 3.427767 3.897610 2.301187 16 H 3.464471 3.975312 4.079049 4.831563 2.518035 17 C 3.157760 2.831503 3.898584 3.427756 3.012583 18 H 3.975631 3.464926 4.832348 4.079794 3.700978 19 O 3.067661 3.554652 3.223016 4.009658 2.932410 20 O 3.556070 3.067816 4.011997 3.222960 3.854017 21 C 3.694624 3.693709 3.831326 3.829536 3.936223 22 H 4.756988 4.756214 4.888900 4.887332 4.849058 23 H 3.740883 3.739704 3.608331 3.605944 4.300636 6 7 8 9 10 6 H 0.000000 7 C 3.814584 0.000000 8 H 4.890679 1.088925 0.000000 9 C 2.218808 2.559466 3.541327 0.000000 10 H 2.585581 3.281505 4.224177 1.098722 0.000000 11 H 2.505315 3.323697 4.210622 1.098331 1.746788 12 C 3.541395 1.514633 2.218892 1.557646 2.181323 13 H 4.212389 2.155839 2.504845 2.203768 2.896464 14 H 4.222484 2.129002 2.586407 2.181302 2.279678 15 C 2.703247 3.012463 3.751038 2.845502 3.894373 16 H 2.635415 3.701434 4.485089 2.777392 3.756292 17 C 3.751417 2.300884 2.702661 3.201341 4.279976 18 H 4.484704 2.518224 2.635747 3.449775 4.499274 19 O 3.070204 3.853049 4.539242 3.946767 4.898789 20 O 4.540739 2.931607 3.068488 4.374665 5.405023 21 C 4.312804 3.935008 4.310664 4.821985 5.825710 22 H 5.129023 4.848054 5.127142 5.638973 6.680849 23 H 4.651043 4.299078 4.648346 5.374512 6.290067 11 12 13 14 15 11 H 0.000000 12 C 2.203804 0.000000 13 H 2.343513 1.098311 0.000000 14 H 2.897953 1.098727 1.746845 0.000000 15 C 2.804238 3.202778 3.335727 4.280917 0.000000 16 H 2.338992 3.452074 3.435757 4.501381 1.081399 17 C 3.331534 2.846016 2.806855 3.894987 1.383397 18 H 3.430326 2.777775 2.341156 3.757694 2.212273 19 O 4.024259 4.375480 4.645432 5.404859 1.392841 20 O 4.641864 3.946808 4.025874 4.898587 2.259496 21 C 5.003414 4.822281 5.005958 5.825248 2.244663 22 H 5.652406 5.639517 5.655401 6.680944 2.863967 23 H 5.717939 5.374411 5.719829 6.288771 3.088983 16 17 18 19 20 16 H 0.000000 17 C 2.212286 0.000000 18 H 2.692471 1.081402 0.000000 19 O 2.109888 2.259539 3.257727 0.000000 20 O 3.257599 1.392834 2.109865 2.288155 0.000000 21 C 3.162144 2.244631 3.162160 1.420641 1.420410 22 H 3.564324 2.863986 3.564445 2.075132 2.074826 23 H 4.046308 3.088955 4.046315 2.062531 2.062514 21 22 23 21 C 0.000000 22 H 1.104520 0.000000 23 H 1.093582 1.806944 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 -0.813867 0.706446 1.466456 2 6 0 -0.813029 -0.704985 1.467066 3 1 0 -0.370952 1.246698 2.299340 4 1 0 -0.369256 -1.243993 2.300297 5 6 0 -1.103324 1.366490 0.286367 6 1 0 -0.965005 2.445486 0.237359 7 6 0 -1.102215 -1.366298 0.287604 8 1 0 -0.962853 -2.445192 0.239409 9 6 0 -2.082565 0.778075 -0.708109 10 1 0 -3.087755 1.139710 -0.451198 11 1 0 -1.881584 1.169798 -1.714335 12 6 0 -2.083038 -0.779571 -0.706302 13 1 0 -1.884490 -1.173713 -1.712045 14 1 0 -3.087876 -1.139963 -0.446268 15 6 0 0.755806 0.691821 -0.890035 16 1 0 0.450646 1.346460 -1.694864 17 6 0 0.755671 -0.691575 -0.890139 18 1 0 0.450255 -1.346011 -1.695039 19 8 0 1.797190 1.144070 -0.083192 20 8 0 1.797276 -1.144084 -0.083739 21 6 0 2.587189 -0.000190 0.207994 22 1 0 3.495069 -0.000139 -0.421068 23 1 0 2.854308 -0.000305 1.268451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533604 0.9990943 0.9274735 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 649.1484040210 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000549 -0.000009 -0.000124 Ang= 0.06 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) = -500.490586485 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 0.000002962 -0.000000010 0.000003321 2 6 0.000003287 0.000002973 -0.000002850 3 1 0.000000593 0.000000530 -0.000000364 4 1 0.000000965 0.000000555 -0.000000011 5 6 0.000003267 0.000002925 -0.000004881 6 1 -0.000002099 0.000000220 -0.000001985 7 6 -0.000004201 -0.000004638 0.000004925 8 1 0.000003459 0.000000104 -0.000000491 9 6 -0.000001087 -0.000007669 0.000000435 10 1 -0.000001308 -0.000001610 -0.000000517 11 1 0.000002452 -0.000002952 0.000000104 12 6 -0.000000976 0.000004954 0.000001765 13 1 -0.000004521 0.000000537 -0.000000299 14 1 -0.000000803 0.000004319 -0.000006331 15 6 -0.000009863 -0.000015062 -0.000002721 16 1 0.000000683 0.000000853 -0.000000328 17 6 0.000008049 -0.000017766 0.000001639 18 1 -0.000004690 -0.000002461 -0.000002542 19 8 -0.000012558 0.000052758 -0.000009626 20 8 0.000022317 0.000063287 0.000016454 21 6 -0.000005618 -0.000069233 0.000005217 22 1 0.000002319 -0.000019383 -0.000001795 23 1 -0.000002627 0.000006769 0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069233 RMS 0.000014352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050676 RMS 0.000006901 Search for a saddle point. Step number 22 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 10 11 12 13 14 15 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03747 0.00043 0.00210 0.00337 0.00511 Eigenvalues --- 0.01333 0.01427 0.01494 0.01603 0.02317 Eigenvalues --- 0.02400 0.02478 0.02756 0.03207 0.03526 Eigenvalues --- 0.03630 0.04080 0.04362 0.04684 0.05068 Eigenvalues --- 0.05194 0.05462 0.06071 0.07202 0.07450 Eigenvalues --- 0.07507 0.07955 0.08522 0.09042 0.09561 Eigenvalues --- 0.10125 0.10378 0.10661 0.11265 0.11811 Eigenvalues --- 0.11869 0.12653 0.14568 0.18651 0.18895 Eigenvalues --- 0.23959 0.25509 0.25854 0.25894 0.28666 Eigenvalues --- 0.29260 0.29886 0.30416 0.31510 0.31905 Eigenvalues --- 0.31935 0.32806 0.34025 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38177 0.38793 0.39471 Eigenvalues --- 0.41532 0.41603 0.43845 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56353 0.56101 -0.17757 0.17641 0.15539 D72 R18 D12 D6 D63 1 -0.15413 -0.12024 0.11585 -0.11477 -0.11476 RFO step: Lambda0=3.972239204D-13 Lambda=-1.21082741D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104551 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R3 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R4 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R5 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61307 R6 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R7 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R8 4.34861 0.00000 0.00000 -0.00014 -0.00014 4.34847 R9 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R10 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R11 4.34804 0.00000 0.00000 0.00006 0.00006 4.34810 R12 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R13 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07552 R14 2.94353 0.00001 0.00000 0.00002 0.00002 2.94355 R15 2.07551 0.00000 0.00000 0.00002 0.00002 2.07553 R16 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R17 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R18 2.61424 0.00000 0.00000 0.00002 0.00002 2.61426 R19 2.63209 -0.00002 0.00000 0.00007 0.00007 2.63216 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63208 0.00002 0.00000 0.00002 0.00002 2.63209 R22 2.68462 -0.00004 0.00000 -0.00017 -0.00017 2.68445 R23 2.68419 0.00005 0.00000 0.00015 0.00015 2.68433 R24 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 R25 2.06657 0.00000 0.00000 -0.00002 -0.00002 2.06655 A1 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A2 2.06898 0.00000 0.00000 -0.00004 -0.00004 2.06893 A3 2.09663 0.00000 0.00000 0.00007 0.00007 2.09669 A4 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A5 2.06889 0.00000 0.00000 0.00004 0.00004 2.06894 A6 2.09674 0.00000 0.00000 -0.00007 -0.00007 2.09667 A7 2.07693 0.00000 0.00000 0.00003 0.00003 2.07696 A8 2.10626 0.00000 0.00000 -0.00024 -0.00024 2.10602 A9 1.69836 0.00000 0.00000 0.00012 0.00012 1.69848 A10 2.02363 0.00000 0.00000 0.00007 0.00007 2.02370 A11 1.73643 0.00000 0.00000 -0.00012 -0.00012 1.73631 A12 1.64363 0.00000 0.00000 0.00033 0.00033 1.64396 A13 2.07696 0.00000 0.00000 -0.00002 -0.00002 2.07694 A14 2.10584 0.00000 0.00000 0.00027 0.00027 2.10611 A15 1.69863 0.00000 0.00000 -0.00016 -0.00016 1.69847 A16 2.02377 0.00000 0.00000 -0.00009 -0.00009 2.02368 A17 1.73610 0.00000 0.00000 0.00013 0.00013 1.73623 A18 1.64427 0.00000 0.00000 -0.00034 -0.00034 1.64392 A19 1.88608 0.00000 0.00000 -0.00015 -0.00015 1.88594 A20 1.92267 0.00000 0.00000 0.00009 0.00009 1.92276 A21 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A22 1.83821 0.00000 0.00000 0.00005 0.00005 1.83826 A23 1.90561 0.00000 0.00000 0.00000 0.00000 1.90561 A24 1.93668 0.00000 0.00000 -0.00002 -0.00001 1.93666 A25 1.96919 0.00000 0.00000 -0.00002 -0.00002 1.96917 A26 1.92284 0.00000 0.00000 -0.00012 -0.00012 1.92272 A27 1.88585 0.00000 0.00000 0.00015 0.00015 1.88600 A28 1.93665 0.00000 0.00000 0.00002 0.00002 1.93666 A29 1.90558 0.00000 0.00000 0.00005 0.00005 1.90562 A30 1.83832 0.00000 0.00000 -0.00007 -0.00007 1.83824 A31 1.54580 0.00000 0.00000 0.00036 0.00036 1.54617 A32 1.86831 0.00000 0.00000 0.00004 0.00004 1.86835 A33 1.78515 0.00000 0.00000 -0.00041 -0.00041 1.78474 A34 2.22091 0.00000 0.00000 -0.00003 -0.00003 2.22088 A35 2.03259 0.00000 0.00000 0.00004 0.00004 2.03263 A36 1.90161 0.00000 0.00000 -0.00003 -0.00003 1.90158 A37 1.86846 0.00000 0.00000 -0.00004 -0.00004 1.86842 A38 1.54627 0.00000 0.00000 -0.00029 -0.00029 1.54598 A39 1.78465 0.00000 0.00000 0.00024 0.00024 1.78489 A40 2.22089 0.00000 0.00000 0.00001 0.00001 2.22089 A41 1.90156 0.00001 0.00000 -0.00003 -0.00003 1.90153 A42 2.03256 0.00000 0.00000 0.00010 0.00010 2.03266 A43 1.84728 0.00002 0.00000 -0.00010 -0.00010 1.84718 A44 1.84747 -0.00002 0.00000 -0.00021 -0.00021 1.84725 A45 1.87267 0.00000 0.00000 -0.00006 -0.00007 1.87260 A46 1.91805 -0.00002 0.00000 -0.00007 -0.00007 1.91797 A47 1.91206 0.00001 0.00000 0.00013 0.00013 1.91218 A48 1.91790 0.00002 0.00000 0.00002 0.00002 1.91792 A49 1.91231 -0.00001 0.00000 -0.00008 -0.00008 1.91223 A50 1.92998 0.00000 0.00000 0.00007 0.00007 1.93004 D1 -0.00026 0.00000 0.00000 0.00029 0.00029 0.00002 D2 -2.89336 0.00000 0.00000 0.00044 0.00044 -2.89292 D3 2.89267 0.00000 0.00000 0.00039 0.00039 2.89307 D4 -0.00042 0.00000 0.00000 0.00055 0.00055 0.00013 D5 -2.98714 0.00000 0.00000 -0.00016 -0.00016 -2.98730 D6 0.58078 0.00000 0.00000 0.00020 0.00020 0.58098 D7 -1.15213 0.00000 0.00000 -0.00022 -0.00022 -1.15235 D8 -0.09514 0.00000 0.00000 -0.00006 -0.00006 -0.09520 D9 -2.81040 0.00000 0.00000 0.00029 0.00029 -2.81011 D10 1.73987 0.00000 0.00000 -0.00012 -0.00012 1.73975 D11 2.98734 0.00000 0.00000 -0.00015 -0.00015 2.98720 D12 -0.58119 0.00000 0.00000 0.00025 0.00025 -0.58094 D13 1.15255 0.00000 0.00000 -0.00020 -0.00020 1.15235 D14 0.09520 0.00000 0.00000 -0.00001 -0.00001 0.09519 D15 2.80986 0.00000 0.00000 0.00039 0.00039 2.81025 D16 -1.73959 0.00000 0.00000 -0.00006 -0.00006 -1.73965 D17 1.55960 0.00000 0.00000 -0.00187 -0.00187 1.55774 D18 -2.72392 0.00000 0.00000 -0.00184 -0.00184 -2.72576 D19 -0.54902 0.00000 0.00000 -0.00178 -0.00178 -0.55080 D20 -1.16804 0.00000 0.00000 -0.00151 -0.00151 -1.16956 D21 0.83161 0.00000 0.00000 -0.00148 -0.00148 0.83013 D22 3.00652 0.00000 0.00000 -0.00142 -0.00142 3.00510 D23 -2.95999 0.00000 0.00000 -0.00156 -0.00156 -2.96155 D24 -0.96033 0.00000 0.00000 -0.00153 -0.00153 -0.96186 D25 1.21458 0.00000 0.00000 -0.00147 -0.00147 1.21310 D26 -3.03918 0.00000 0.00000 -0.00092 -0.00092 -3.04010 D27 0.99727 0.00000 0.00000 -0.00103 -0.00103 0.99625 D28 -1.00085 0.00000 0.00000 -0.00083 -0.00083 -1.00168 D29 -0.92505 0.00000 0.00000 -0.00089 -0.00089 -0.92594 D30 3.11140 0.00000 0.00000 -0.00100 -0.00100 3.11041 D31 1.11328 0.00000 0.00000 -0.00080 -0.00080 1.11248 D32 1.12032 0.00000 0.00000 -0.00076 -0.00076 1.11956 D33 -1.12641 0.00000 0.00000 -0.00087 -0.00087 -1.12728 D34 -3.12453 0.00000 0.00000 -0.00067 -0.00067 -3.12520 D35 0.55198 0.00000 0.00000 -0.00183 -0.00183 0.55015 D36 2.72699 0.00000 0.00000 -0.00191 -0.00191 2.72508 D37 -1.55645 0.00000 0.00000 -0.00198 -0.00198 -1.55843 D38 -3.00417 0.00000 0.00000 -0.00143 -0.00143 -3.00560 D39 -0.82915 0.00000 0.00000 -0.00152 -0.00152 -0.83067 D40 1.17059 0.00000 0.00000 -0.00159 -0.00159 1.16900 D41 -1.21225 0.00000 0.00000 -0.00148 -0.00148 -1.21373 D42 0.96277 0.00000 0.00000 -0.00156 -0.00156 0.96120 D43 2.96250 0.00000 0.00000 -0.00163 -0.00163 2.96087 D44 -0.99574 0.00000 0.00000 -0.00104 -0.00104 -0.99678 D45 3.04054 0.00000 0.00000 -0.00093 -0.00093 3.03961 D46 1.00217 0.00000 0.00000 -0.00099 -0.00099 1.00119 D47 -3.10990 0.00000 0.00000 -0.00101 -0.00101 -3.11090 D48 0.92638 0.00000 0.00000 -0.00090 -0.00090 0.92549 D49 -1.11198 0.00000 0.00000 -0.00095 -0.00095 -1.11294 D50 1.12769 0.00000 0.00000 -0.00086 -0.00086 1.12683 D51 -1.11922 0.00000 0.00000 -0.00075 -0.00075 -1.11997 D52 3.12560 0.00000 0.00000 -0.00081 -0.00081 3.12479 D53 -0.00196 0.00000 0.00000 0.00240 0.00240 0.00044 D54 -2.16941 0.00000 0.00000 0.00256 0.00256 -2.16685 D55 2.09518 0.00000 0.00000 0.00261 0.00261 2.09779 D56 -2.09941 0.00000 0.00000 0.00257 0.00257 -2.09684 D57 2.01633 0.00000 0.00000 0.00274 0.00274 2.01906 D58 -0.00227 0.00000 0.00000 0.00279 0.00279 0.00052 D59 2.16527 0.00000 0.00000 0.00252 0.00252 2.16779 D60 -0.00218 0.00000 0.00000 0.00268 0.00268 0.00050 D61 -2.02078 0.00000 0.00000 0.00273 0.00273 -2.01804 D62 -0.00089 0.00000 0.00000 0.00118 0.00118 0.00029 D63 1.77232 0.00000 0.00000 0.00077 0.00077 1.77308 D64 -1.91866 0.00000 0.00000 0.00094 0.00094 -1.91772 D65 -1.77335 0.00000 0.00000 0.00067 0.00067 -1.77268 D66 -0.00015 0.00000 0.00000 0.00026 0.00026 0.00011 D67 2.59206 0.00000 0.00000 0.00043 0.00043 2.59249 D68 1.91740 0.00000 0.00000 0.00072 0.00072 1.91812 D69 -2.59258 0.00000 0.00000 0.00030 0.00030 -2.59228 D70 -0.00037 0.00000 0.00000 0.00047 0.00047 0.00011 D71 2.16026 0.00000 0.00000 0.00025 0.00025 2.16050 D72 -2.47228 0.00000 0.00000 0.00046 0.00046 -2.47181 D73 0.18669 0.00000 0.00000 0.00040 0.00040 0.18709 D74 -2.15963 0.00000 0.00000 -0.00117 -0.00117 -2.16081 D75 -0.18615 0.00000 0.00000 -0.00112 -0.00112 -0.18726 D76 2.47263 0.00000 0.00000 -0.00100 -0.00100 2.47163 D77 -0.30032 0.00000 0.00000 -0.00110 -0.00110 -0.30141 D78 1.78440 0.00000 0.00000 -0.00115 -0.00115 1.78325 D79 -2.37500 0.00000 0.00000 -0.00103 -0.00103 -2.37604 D80 0.30012 0.00000 0.00000 0.00137 0.00137 0.30149 D81 -1.78469 0.00001 0.00000 0.00149 0.00149 -1.78321 D82 2.37464 0.00001 0.00000 0.00144 0.00144 2.37608 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005017 0.001800 NO RMS Displacement 0.001046 0.001200 YES Predicted change in Energy=-6.053895D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.920413 0.354386 0.076616 2 6 0 -1.920305 1.765819 0.076528 3 1 0 -2.387240 -0.185153 0.896804 4 1 0 -2.387031 2.305531 0.896659 5 6 0 -1.597773 -0.306387 -1.094426 6 1 0 -1.735203 -1.385332 -1.146871 7 6 0 -1.597711 2.426401 -1.094640 8 1 0 -1.735083 3.505349 -1.147220 9 6 0 -0.589877 0.281085 -2.060410 10 1 0 0.407396 -0.079750 -1.773284 11 1 0 -0.760819 -0.112113 -3.071586 12 6 0 -0.590079 1.838742 -2.060787 13 1 0 -0.761630 2.231411 -3.072071 14 1 0 0.407243 2.199988 -1.774354 15 6 0 -3.422152 0.368393 -2.323829 16 1 0 -3.094173 -0.285984 -3.119853 17 6 0 -3.422207 1.751798 -2.323601 18 1 0 -3.094370 2.406475 -3.119436 19 8 0 -4.486028 -0.084157 -1.546992 20 8 0 -4.486029 2.203932 -1.546509 21 6 0 -5.284259 1.059868 -1.278678 22 1 0 -6.173167 1.060049 -1.934287 23 1 0 -5.582514 1.059626 -0.226565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411432 0.000000 3 H 1.087078 2.167296 0.000000 4 H 2.167295 1.087077 2.490683 0.000000 5 C 1.382772 2.401915 2.145449 3.377789 0.000000 6 H 2.134911 3.385368 2.458087 4.268883 1.088926 7 C 2.401921 1.382776 3.377783 2.145439 2.732788 8 H 3.385364 2.134908 4.268858 2.458056 3.814574 9 C 2.518448 2.922495 3.491849 4.009040 1.514630 10 H 3.004879 3.499446 3.866584 4.541694 2.129065 11 H 3.387249 3.844691 4.289370 4.923061 2.155782 12 C 2.922600 2.518518 4.009150 3.491907 2.559469 13 H 3.844506 3.387178 4.922840 4.289317 3.324249 14 H 3.500045 3.005286 4.542369 3.866965 3.280901 15 C 2.831528 3.157539 3.427817 3.898143 2.301112 16 H 3.464852 3.975514 4.079639 4.832015 2.518329 17 C 3.157402 2.831347 3.897940 3.427577 3.012566 18 H 3.975424 3.464543 4.831848 4.079159 3.701363 19 O 3.067703 3.555441 3.222925 4.010963 2.931930 20 O 3.554960 3.067431 4.010289 3.222605 3.853323 21 C 3.694589 3.694744 3.830864 3.831148 3.935833 22 H 4.756848 4.756923 4.888644 4.888793 4.848375 23 H 3.741693 3.741971 3.608490 3.609019 4.300852 6 7 8 9 10 6 H 0.000000 7 C 3.814570 0.000000 8 H 4.890681 1.088928 0.000000 9 C 2.218845 2.559458 3.541369 0.000000 10 H 2.586052 3.280520 4.223164 1.098725 0.000000 11 H 2.505002 3.324569 4.211698 1.098318 1.746815 12 C 3.541356 1.514630 2.218832 1.557657 2.181336 13 H 4.211302 2.155756 2.505111 2.203798 2.897402 14 H 4.223545 2.129111 2.585889 2.181345 2.279739 15 C 2.703068 3.012455 3.751147 2.845838 3.894788 16 H 2.635910 3.701070 4.484709 2.777677 3.757229 17 C 3.751301 2.300917 2.702814 3.202243 4.280570 18 H 4.485103 2.517972 2.635303 3.451276 4.500646 19 O 3.069233 3.853556 4.540051 3.946770 4.898655 20 O 4.539776 2.931903 3.069335 4.375093 5.404835 21 C 4.311864 3.935977 4.312111 4.822327 5.825659 22 H 5.127907 4.848373 5.127919 5.638778 6.680485 23 H 4.650438 4.301195 4.651010 5.375457 6.290432 11 12 13 14 15 11 H 0.000000 12 C 2.203793 0.000000 13 H 2.343524 1.098323 0.000000 14 H 2.897066 1.098723 1.746803 0.000000 15 C 2.805836 3.201836 3.333029 4.280295 0.000000 16 H 2.340321 3.450590 3.432247 4.500038 1.081404 17 C 3.334161 2.845625 2.805157 3.894513 1.383405 18 H 3.433808 2.777505 2.339779 3.756750 2.212287 19 O 4.025213 4.374922 4.643151 5.404915 1.392877 20 O 4.644040 3.946678 4.024828 4.898575 2.259483 21 C 5.004954 4.822205 5.004292 5.825698 2.244531 22 H 5.653399 5.638549 5.652554 6.680332 2.863253 23 H 5.719777 5.375481 5.719345 6.290728 3.089252 16 17 18 19 20 16 H 0.000000 17 C 2.212279 0.000000 18 H 2.692460 1.081404 0.000000 19 O 2.109949 2.259549 3.257689 0.000000 20 O 3.257661 1.392843 2.109938 2.288089 0.000000 21 C 3.161917 2.244519 3.161860 1.420549 1.420488 22 H 3.563366 2.863191 3.563206 2.075004 2.074915 23 H 4.046433 3.089269 4.046427 2.062534 2.062515 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093571 1.806982 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 -0.813508 0.705507 1.466844 2 6 0 -0.813639 -0.705925 1.466648 3 1 0 -0.370139 1.244976 2.299992 4 1 0 -0.370390 -1.245707 2.299657 5 6 0 -1.102766 1.366373 0.287165 6 1 0 -0.963883 2.445319 0.238721 7 6 0 -1.102872 -1.366415 0.286747 8 1 0 -0.964083 -2.445362 0.238007 9 6 0 -2.082848 0.778993 -0.707082 10 1 0 -3.087863 1.139828 -0.448352 11 1 0 -1.883266 1.172261 -1.712969 12 6 0 -2.082664 -0.778664 -0.707568 13 1 0 -1.882485 -1.171262 -1.713605 14 1 0 -3.087721 -1.139911 -0.449586 15 6 0 0.755761 0.691646 -0.890008 16 1 0 0.450521 1.346088 -1.694973 17 6 0 0.755784 -0.691759 -0.889882 18 1 0 0.450656 -1.346371 -1.694750 19 8 0 1.797166 1.144117 -0.083254 20 8 0 1.797112 -1.143972 -0.082941 21 6 0 2.587439 0.000055 0.207524 22 1 0 3.494598 -0.000096 -0.422589 23 1 0 2.855710 0.000215 1.267679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534332 0.9990845 0.9274551 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 649.1497353108 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000242 0.000009 0.000047 Ang= -0.03 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 8 cycles NFock= 8 Conv=0.43D-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 0.000001009 0.000000510 -0.000000509 2 6 0.000002826 -0.000000716 0.000002086 3 1 0.000000737 0.000000121 -0.000000281 4 1 0.000001786 0.000000049 0.000000066 5 6 -0.000000036 0.000003282 -0.000002533 6 1 -0.000001765 0.000000180 -0.000001881 7 6 -0.000003448 -0.000000443 -0.000000772 8 1 0.000002141 0.000000204 0.000000449 9 6 0.000000208 -0.000001768 -0.000000328 10 1 0.000000151 -0.000000799 -0.000003016 11 1 -0.000001283 -0.000000197 -0.000000740 12 6 0.000000405 0.000001231 -0.000001077 13 1 -0.000000103 0.000001043 -0.000000800 14 1 -0.000000786 0.000000315 -0.000001401 15 6 -0.000003757 -0.000007758 0.000005334 16 1 0.000000243 -0.000000743 0.000001792 17 6 0.000004621 -0.000008736 -0.000000798 18 1 -0.000002216 -0.000001063 -0.000001307 19 8 -0.000001089 0.000018035 -0.000004561 20 8 0.000000920 0.000021397 0.000006701 21 6 -0.000001237 -0.000019327 0.000000340 22 1 -0.000001139 -0.000006599 0.000002028 23 1 0.000001813 0.000001782 0.000001208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021397 RMS 0.000004782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013944 RMS 0.000002390 Search for a saddle point. Step number 23 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 10 11 12 13 14 15 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03731 0.00055 0.00183 0.00339 0.00502 Eigenvalues --- 0.01333 0.01418 0.01493 0.01600 0.02315 Eigenvalues --- 0.02399 0.02475 0.02743 0.03207 0.03515 Eigenvalues --- 0.03627 0.04080 0.04362 0.04685 0.05055 Eigenvalues --- 0.05194 0.05461 0.06034 0.07201 0.07451 Eigenvalues --- 0.07507 0.07954 0.08522 0.09041 0.09560 Eigenvalues --- 0.10152 0.10366 0.10660 0.11302 0.11811 Eigenvalues --- 0.11869 0.12657 0.14568 0.18655 0.18893 Eigenvalues --- 0.24039 0.25514 0.25852 0.25895 0.28669 Eigenvalues --- 0.29259 0.29886 0.30416 0.31510 0.31905 Eigenvalues --- 0.31936 0.32805 0.34026 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38185 0.38793 0.39481 Eigenvalues --- 0.41532 0.41601 0.43845 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56296 0.56109 -0.17839 0.17641 0.15703 D72 R18 D12 D63 D6 1 -0.15513 -0.12011 0.11574 -0.11492 -0.11464 RFO step: Lambda0=7.047770700D-11 Lambda=-1.33749840D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031661 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R3 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R4 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R5 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R8 4.34847 0.00000 0.00000 -0.00005 -0.00005 4.34842 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34810 0.00000 0.00000 0.00010 0.00010 4.34821 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R14 2.94355 0.00000 0.00000 0.00001 0.00001 2.94356 R15 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R18 2.61426 0.00000 0.00000 -0.00001 -0.00001 2.61425 R19 2.63216 -0.00001 0.00000 -0.00004 -0.00004 2.63211 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63209 0.00001 0.00000 0.00005 0.00005 2.63214 R22 2.68445 -0.00001 0.00000 -0.00008 -0.00008 2.68437 R23 2.68433 0.00001 0.00000 0.00009 0.00009 2.68442 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08726 R25 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06654 A1 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A2 2.06893 0.00000 0.00000 0.00000 0.00000 2.06894 A3 2.09669 0.00000 0.00000 -0.00002 -0.00002 2.09668 A4 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A5 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A6 2.09667 0.00000 0.00000 0.00002 0.00002 2.09668 A7 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A8 2.10602 0.00000 0.00000 0.00007 0.00007 2.10610 A9 1.69848 0.00000 0.00000 -0.00004 -0.00004 1.69845 A10 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A11 1.73631 0.00000 0.00000 -0.00002 -0.00002 1.73630 A12 1.64396 0.00000 0.00000 -0.00006 -0.00006 1.64391 A13 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A14 2.10611 0.00000 0.00000 -0.00006 -0.00006 2.10605 A15 1.69847 0.00000 0.00000 0.00005 0.00005 1.69852 A16 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A17 1.73623 0.00000 0.00000 0.00000 0.00000 1.73623 A18 1.64392 0.00000 0.00000 0.00004 0.00004 1.64397 A19 1.88594 0.00000 0.00000 0.00004 0.00004 1.88598 A20 1.92276 0.00000 0.00000 -0.00003 -0.00003 1.92273 A21 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A22 1.83826 0.00000 0.00000 -0.00003 -0.00003 1.83824 A23 1.90561 0.00000 0.00000 0.00002 0.00002 1.90563 A24 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A27 1.88600 0.00000 0.00000 -0.00004 -0.00004 1.88596 A28 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A29 1.90562 0.00000 0.00000 0.00000 0.00000 1.90563 A30 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A31 1.54617 0.00000 0.00000 -0.00015 -0.00015 1.54602 A32 1.86835 0.00000 0.00000 0.00001 0.00001 1.86836 A33 1.78474 0.00000 0.00000 0.00012 0.00012 1.78486 A34 2.22088 0.00000 0.00000 0.00002 0.00002 2.22090 A35 2.03263 0.00000 0.00000 0.00003 0.00003 2.03266 A36 1.90158 0.00000 0.00000 -0.00004 -0.00004 1.90154 A37 1.86842 0.00000 0.00000 -0.00001 -0.00001 1.86840 A38 1.54598 0.00000 0.00000 0.00011 0.00011 1.54609 A39 1.78489 0.00000 0.00000 -0.00011 -0.00011 1.78478 A40 2.22089 0.00000 0.00000 -0.00002 -0.00002 2.22087 A41 1.90153 0.00000 0.00000 0.00004 0.00004 1.90156 A42 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A43 1.84718 0.00001 0.00000 0.00003 0.00003 1.84721 A44 1.84725 -0.00001 0.00000 -0.00008 -0.00008 1.84717 A45 1.87260 0.00000 0.00000 -0.00001 -0.00001 1.87260 A46 1.91797 -0.00001 0.00000 -0.00003 -0.00003 1.91794 A47 1.91218 0.00000 0.00000 0.00003 0.00003 1.91221 A48 1.91792 0.00001 0.00000 0.00004 0.00004 1.91796 A49 1.91223 0.00000 0.00000 -0.00004 -0.00004 1.91219 A50 1.93004 0.00000 0.00000 0.00001 0.00001 1.93006 D1 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D2 -2.89292 0.00000 0.00000 -0.00009 -0.00009 -2.89301 D3 2.89307 0.00000 0.00000 -0.00012 -0.00012 2.89295 D4 0.00013 0.00000 0.00000 -0.00017 -0.00017 -0.00004 D5 -2.98730 0.00000 0.00000 0.00007 0.00007 -2.98723 D6 0.58098 0.00000 0.00000 -0.00004 -0.00004 0.58094 D7 -1.15235 0.00000 0.00000 0.00003 0.00003 -1.15231 D8 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D9 -2.81011 0.00000 0.00000 -0.00012 -0.00012 -2.81022 D10 1.73975 0.00000 0.00000 -0.00004 -0.00004 1.73971 D11 2.98720 0.00000 0.00000 0.00006 0.00006 2.98726 D12 -0.58094 0.00000 0.00000 -0.00004 -0.00004 -0.58098 D13 1.15235 0.00000 0.00000 0.00003 0.00003 1.15238 D14 0.09519 0.00000 0.00000 0.00002 0.00002 0.09521 D15 2.81025 0.00000 0.00000 -0.00009 -0.00009 2.81016 D16 -1.73965 0.00000 0.00000 -0.00002 -0.00002 -1.73967 D17 1.55774 0.00000 0.00000 0.00052 0.00052 1.55826 D18 -2.72576 0.00000 0.00000 0.00050 0.00050 -2.72526 D19 -0.55080 0.00000 0.00000 0.00048 0.00048 -0.55032 D20 -1.16956 0.00000 0.00000 0.00041 0.00041 -1.16915 D21 0.83013 0.00000 0.00000 0.00038 0.00038 0.83051 D22 3.00510 0.00000 0.00000 0.00036 0.00036 3.00546 D23 -2.96155 0.00000 0.00000 0.00046 0.00046 -2.96109 D24 -0.96186 0.00000 0.00000 0.00043 0.00043 -0.96143 D25 1.21310 0.00000 0.00000 0.00042 0.00042 1.21352 D26 -3.04010 0.00000 0.00000 0.00037 0.00037 -3.03973 D27 0.99625 0.00000 0.00000 0.00040 0.00040 0.99665 D28 -1.00168 0.00000 0.00000 0.00038 0.00038 -1.00130 D29 -0.92594 0.00000 0.00000 0.00035 0.00035 -0.92559 D30 3.11041 0.00000 0.00000 0.00038 0.00038 3.11079 D31 1.11248 0.00000 0.00000 0.00036 0.00036 1.11285 D32 1.11956 0.00000 0.00000 0.00031 0.00031 1.11987 D33 -1.12728 0.00000 0.00000 0.00034 0.00034 -1.12694 D34 -3.12520 0.00000 0.00000 0.00032 0.00032 -3.12488 D35 0.55015 0.00000 0.00000 0.00048 0.00048 0.55063 D36 2.72508 0.00000 0.00000 0.00050 0.00050 2.72558 D37 -1.55843 0.00000 0.00000 0.00050 0.00050 -1.55793 D38 -3.00560 0.00000 0.00000 0.00038 0.00038 -3.00522 D39 -0.83067 0.00000 0.00000 0.00040 0.00040 -0.83027 D40 1.16900 0.00000 0.00000 0.00040 0.00040 1.16940 D41 -1.21373 0.00000 0.00000 0.00040 0.00040 -1.21332 D42 0.96120 0.00000 0.00000 0.00042 0.00042 0.96162 D43 2.96087 0.00000 0.00000 0.00042 0.00042 2.96130 D44 -0.99678 0.00000 0.00000 0.00040 0.00040 -0.99638 D45 3.03961 0.00000 0.00000 0.00039 0.00039 3.04000 D46 1.00119 0.00000 0.00000 0.00039 0.00039 1.00157 D47 -3.11090 0.00000 0.00000 0.00038 0.00038 -3.11052 D48 0.92549 0.00000 0.00000 0.00036 0.00036 0.92585 D49 -1.11294 0.00000 0.00000 0.00036 0.00036 -1.11257 D50 1.12683 0.00000 0.00000 0.00036 0.00036 1.12718 D51 -1.11997 0.00000 0.00000 0.00034 0.00034 -1.11963 D52 3.12479 0.00000 0.00000 0.00034 0.00034 3.12514 D53 0.00044 0.00000 0.00000 -0.00065 -0.00065 -0.00021 D54 -2.16685 0.00000 0.00000 -0.00068 -0.00068 -2.16753 D55 2.09779 0.00000 0.00000 -0.00069 -0.00069 2.09710 D56 -2.09684 0.00000 0.00000 -0.00070 -0.00070 -2.09754 D57 2.01906 0.00000 0.00000 -0.00074 -0.00074 2.01833 D58 0.00052 0.00000 0.00000 -0.00075 -0.00075 -0.00023 D59 2.16779 0.00000 0.00000 -0.00069 -0.00069 2.16710 D60 0.00050 0.00000 0.00000 -0.00072 -0.00072 -0.00022 D61 -2.01804 0.00000 0.00000 -0.00073 -0.00073 -2.01877 D62 0.00029 0.00000 0.00000 -0.00045 -0.00045 -0.00015 D63 1.77308 0.00000 0.00000 -0.00032 -0.00032 1.77276 D64 -1.91772 0.00000 0.00000 -0.00033 -0.00033 -1.91805 D65 -1.77268 0.00000 0.00000 -0.00027 -0.00027 -1.77295 D66 0.00011 0.00000 0.00000 -0.00014 -0.00014 -0.00003 D67 2.59249 0.00000 0.00000 -0.00015 -0.00015 2.59234 D68 1.91812 0.00000 0.00000 -0.00032 -0.00032 1.91780 D69 -2.59228 0.00000 0.00000 -0.00019 -0.00019 -2.59246 D70 0.00011 0.00000 0.00000 -0.00020 -0.00020 -0.00009 D71 2.16050 0.00000 0.00000 0.00032 0.00032 2.16082 D72 -2.47181 0.00000 0.00000 0.00022 0.00022 -2.47159 D73 0.18709 0.00000 0.00000 0.00026 0.00026 0.18735 D74 -2.16081 0.00000 0.00000 0.00012 0.00012 -2.16069 D75 -0.18726 0.00000 0.00000 0.00007 0.00007 -0.18720 D76 2.47163 0.00000 0.00000 0.00005 0.00005 2.47168 D77 -0.30141 0.00000 0.00000 -0.00023 -0.00023 -0.30164 D78 1.78325 0.00000 0.00000 -0.00020 -0.00020 1.78304 D79 -2.37604 0.00000 0.00000 -0.00019 -0.00019 -2.37623 D80 0.30149 0.00000 0.00000 0.00009 0.00009 0.30158 D81 -1.78321 0.00000 0.00000 0.00012 0.00012 -1.78309 D82 2.37608 0.00000 0.00000 0.00010 0.00010 2.37618 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001386 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-6.652340D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3828 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0871 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3828 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0889 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5146 -DE/DX = 0.0 ! ! R8 R(5,15) 2.3011 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5146 -DE/DX = 0.0 ! ! R11 R(7,17) 2.3009 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0987 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0983 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0987 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3928 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -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(2,1,3) 119.7622 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5412 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.1316 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.7621 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.5413 -DE/DX = 0.0 ! ! A6 A(4,2,7) 120.1303 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.0008 -DE/DX = 0.0 ! ! A8 A(1,5,9) 120.6661 -DE/DX = 0.0 ! ! A9 A(1,5,15) 97.316 -DE/DX = 0.0 ! ! A10 A(6,5,9) 115.9494 -DE/DX = 0.0 ! ! A11 A(6,5,15) 99.4834 -DE/DX = 0.0 ! ! A12 A(9,5,15) 94.1922 -DE/DX = 0.0 ! ! A13 A(2,7,8) 119.0 -DE/DX = 0.0 ! ! A14 A(2,7,12) 120.6714 -DE/DX = 0.0 ! ! A15 A(2,7,17) 97.3153 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.9482 -DE/DX = 0.0 ! ! A17 A(8,7,17) 99.4786 -DE/DX = 0.0 ! ! A18 A(12,7,17) 94.1899 -DE/DX = 0.0 ! ! A19 A(5,9,10) 108.0562 -DE/DX = 0.0 ! ! A20 A(5,9,11) 110.1661 -DE/DX = 0.0 ! ! A21 A(5,9,12) 112.8259 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3248 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1835 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9625 -DE/DX = 0.0 ! ! A25 A(7,12,9) 112.8252 -DE/DX = 0.0 ! ! A26 A(7,12,13) 110.1637 -DE/DX = 0.0 ! ! A27 A(7,12,14) 108.0599 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9627 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1842 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3235 -DE/DX = 0.0 ! ! A31 A(5,15,16) 88.5888 -DE/DX = 0.0 ! ! A32 A(5,15,17) 107.0487 -DE/DX = 0.0 ! ! A33 A(5,15,19) 102.2579 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2469 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4609 -DE/DX = 0.0 ! ! A36 A(17,15,19) 108.9523 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.0523 -DE/DX = 0.0 ! ! A38 A(7,17,18) 88.5783 -DE/DX = 0.0 ! ! A39 A(7,17,20) 102.2669 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2478 -DE/DX = 0.0 ! ! A41 A(15,17,20) 108.9495 -DE/DX = 0.0 ! ! A42 A(18,17,20) 116.4626 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.8355 -DE/DX = 0.0 ! ! A44 A(17,20,21) 105.8398 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2922 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8916 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5601 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8887 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5628 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5833 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0013 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -165.7521 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 165.7606 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 0.0072 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -171.1598 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 33.2875 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) -66.0246 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -5.4546 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) -161.0073 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) 99.6805 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 171.1537 -DE/DX = 0.0 ! ! D12 D(1,2,7,12) -33.2853 -DE/DX = 0.0 ! ! D13 D(1,2,7,17) 66.0249 -DE/DX = 0.0 ! ! D14 D(4,2,7,8) 5.4542 -DE/DX = 0.0 ! ! D15 D(4,2,7,12) 161.0152 -DE/DX = 0.0 ! ! D16 D(4,2,7,17) -99.6746 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 89.2518 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -156.1746 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -31.5583 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -67.0106 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 47.563 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 172.1794 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -169.6842 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -55.1106 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 69.5057 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -174.185 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 57.0808 -DE/DX = 0.0 ! ! D28 D(1,5,15,19) -57.392 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) -53.0524 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 178.2133 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) 63.7406 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 64.146 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -64.5882 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) -179.061 -DE/DX = 0.0 ! ! D35 D(2,7,12,9) 31.5214 -DE/DX = 0.0 ! ! D36 D(2,7,12,13) 156.1356 -DE/DX = 0.0 ! ! D37 D(2,7,12,14) -89.2917 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -172.2082 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -47.5939 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 66.9788 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -69.5414 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 55.0729 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 169.6456 -DE/DX = 0.0 ! ! D44 D(2,7,17,15) -57.1113 -DE/DX = 0.0 ! ! D45 D(2,7,17,18) 174.1568 -DE/DX = 0.0 ! ! D46 D(2,7,17,20) 57.3637 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -178.2416 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) 53.0265 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) -63.7666 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 64.5625 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -64.1694 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) 179.0375 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0251 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) -124.1513 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) 120.1947 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -120.1399 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 115.6837 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0297 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 124.205 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0286 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -115.6253 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) 0.0168 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) 101.5902 -DE/DX = 0.0 ! ! D64 D(5,15,17,20) -109.8773 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) -101.5672 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0061 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 148.5387 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) 109.9002 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -148.5265 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0061 -DE/DX = 0.0 ! ! D71 D(5,15,19,21) 123.7876 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -141.6245 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 10.7192 -DE/DX = 0.0 ! ! D74 D(7,17,20,21) -123.8051 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -10.7295 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 141.614 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -17.2698 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 102.1726 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -136.1368 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 17.2741 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -102.1702 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 136.1394 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.920413 0.354386 0.076616 2 6 0 -1.920305 1.765819 0.076528 3 1 0 -2.387240 -0.185153 0.896804 4 1 0 -2.387031 2.305531 0.896659 5 6 0 -1.597773 -0.306387 -1.094426 6 1 0 -1.735203 -1.385332 -1.146871 7 6 0 -1.597711 2.426401 -1.094640 8 1 0 -1.735083 3.505349 -1.147220 9 6 0 -0.589877 0.281085 -2.060410 10 1 0 0.407396 -0.079750 -1.773284 11 1 0 -0.760819 -0.112113 -3.071586 12 6 0 -0.590079 1.838742 -2.060787 13 1 0 -0.761630 2.231411 -3.072071 14 1 0 0.407243 2.199988 -1.774354 15 6 0 -3.422152 0.368393 -2.323829 16 1 0 -3.094173 -0.285984 -3.119853 17 6 0 -3.422207 1.751798 -2.323601 18 1 0 -3.094370 2.406475 -3.119436 19 8 0 -4.486028 -0.084157 -1.546992 20 8 0 -4.486029 2.203932 -1.546509 21 6 0 -5.284259 1.059868 -1.278678 22 1 0 -6.173167 1.060049 -1.934287 23 1 0 -5.582514 1.059626 -0.226565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411432 0.000000 3 H 1.087078 2.167296 0.000000 4 H 2.167295 1.087077 2.490683 0.000000 5 C 1.382772 2.401915 2.145449 3.377789 0.000000 6 H 2.134911 3.385368 2.458087 4.268883 1.088926 7 C 2.401921 1.382776 3.377783 2.145439 2.732788 8 H 3.385364 2.134908 4.268858 2.458056 3.814574 9 C 2.518448 2.922495 3.491849 4.009040 1.514630 10 H 3.004879 3.499446 3.866584 4.541694 2.129065 11 H 3.387249 3.844691 4.289370 4.923061 2.155782 12 C 2.922600 2.518518 4.009150 3.491907 2.559469 13 H 3.844506 3.387178 4.922840 4.289317 3.324249 14 H 3.500045 3.005286 4.542369 3.866965 3.280901 15 C 2.831528 3.157539 3.427817 3.898143 2.301112 16 H 3.464852 3.975514 4.079639 4.832015 2.518329 17 C 3.157402 2.831347 3.897940 3.427577 3.012566 18 H 3.975424 3.464543 4.831848 4.079159 3.701363 19 O 3.067703 3.555441 3.222925 4.010963 2.931930 20 O 3.554960 3.067431 4.010289 3.222605 3.853323 21 C 3.694589 3.694744 3.830864 3.831148 3.935833 22 H 4.756848 4.756923 4.888644 4.888793 4.848375 23 H 3.741693 3.741971 3.608490 3.609019 4.300852 6 7 8 9 10 6 H 0.000000 7 C 3.814570 0.000000 8 H 4.890681 1.088928 0.000000 9 C 2.218845 2.559458 3.541369 0.000000 10 H 2.586052 3.280520 4.223164 1.098725 0.000000 11 H 2.505002 3.324569 4.211698 1.098318 1.746815 12 C 3.541356 1.514630 2.218832 1.557657 2.181336 13 H 4.211302 2.155756 2.505111 2.203798 2.897402 14 H 4.223545 2.129111 2.585889 2.181345 2.279739 15 C 2.703068 3.012455 3.751147 2.845838 3.894788 16 H 2.635910 3.701070 4.484709 2.777677 3.757229 17 C 3.751301 2.300917 2.702814 3.202243 4.280570 18 H 4.485103 2.517972 2.635303 3.451276 4.500646 19 O 3.069233 3.853556 4.540051 3.946770 4.898655 20 O 4.539776 2.931903 3.069335 4.375093 5.404835 21 C 4.311864 3.935977 4.312111 4.822327 5.825659 22 H 5.127907 4.848373 5.127919 5.638778 6.680485 23 H 4.650438 4.301195 4.651010 5.375457 6.290432 11 12 13 14 15 11 H 0.000000 12 C 2.203793 0.000000 13 H 2.343524 1.098323 0.000000 14 H 2.897066 1.098723 1.746803 0.000000 15 C 2.805836 3.201836 3.333029 4.280295 0.000000 16 H 2.340321 3.450590 3.432247 4.500038 1.081404 17 C 3.334161 2.845625 2.805157 3.894513 1.383405 18 H 3.433808 2.777505 2.339779 3.756750 2.212287 19 O 4.025213 4.374922 4.643151 5.404915 1.392877 20 O 4.644040 3.946678 4.024828 4.898575 2.259483 21 C 5.004954 4.822205 5.004292 5.825698 2.244531 22 H 5.653399 5.638549 5.652554 6.680332 2.863253 23 H 5.719777 5.375481 5.719345 6.290728 3.089252 16 17 18 19 20 16 H 0.000000 17 C 2.212279 0.000000 18 H 2.692460 1.081404 0.000000 19 O 2.109949 2.259549 3.257689 0.000000 20 O 3.257661 1.392843 2.109938 2.288089 0.000000 21 C 3.161917 2.244519 3.161860 1.420549 1.420488 22 H 3.563366 2.863191 3.563206 2.075004 2.074915 23 H 4.046433 3.089269 4.046427 2.062534 2.062515 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093571 1.806982 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 -0.813508 0.705507 1.466844 2 6 0 -0.813639 -0.705925 1.466648 3 1 0 -0.370139 1.244976 2.299992 4 1 0 -0.370390 -1.245707 2.299657 5 6 0 -1.102766 1.366373 0.287165 6 1 0 -0.963883 2.445319 0.238721 7 6 0 -1.102872 -1.366415 0.286747 8 1 0 -0.964083 -2.445362 0.238007 9 6 0 -2.082848 0.778993 -0.707082 10 1 0 -3.087863 1.139828 -0.448352 11 1 0 -1.883266 1.172261 -1.712969 12 6 0 -2.082664 -0.778664 -0.707568 13 1 0 -1.882485 -1.171262 -1.713605 14 1 0 -3.087721 -1.139911 -0.449586 15 6 0 0.755761 0.691646 -0.890008 16 1 0 0.450521 1.346088 -1.694973 17 6 0 0.755784 -0.691759 -0.889882 18 1 0 0.450656 -1.346371 -1.694750 19 8 0 1.797166 1.144117 -0.083254 20 8 0 1.797112 -1.143972 -0.082941 21 6 0 2.587439 0.000055 0.207524 22 1 0 3.494598 -0.000096 -0.422589 23 1 0 2.855710 0.000215 1.267679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534332 0.9990845 0.9274551 ********************************************************************** 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 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32934 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58414 Alpha virt. eigenvalues -- 1.62901 1.64403 1.67985 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01547 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11357 2.18123 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27964 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41460 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55041 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80347 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863756 0.513847 0.366954 -0.050070 0.567550 -0.038392 2 C 0.513847 4.863724 -0.050070 0.366954 -0.040455 0.007059 3 H 0.366954 -0.050070 0.612035 -0.007056 -0.049077 -0.007911 4 H -0.050070 0.366954 -0.007056 0.612033 0.005863 -0.000146 5 C 0.567550 -0.040455 -0.049077 0.005863 4.996737 0.361731 6 H -0.038392 0.007059 -0.007911 -0.000146 0.361731 0.610150 7 C -0.040449 0.567557 0.005862 -0.049075 -0.023076 0.000197 8 H 0.007059 -0.038390 -0.000146 -0.007911 0.000197 -0.000003 9 C -0.024798 -0.030113 0.005622 -0.000116 0.371236 -0.053189 10 H -0.005810 0.001829 -0.000064 -0.000002 -0.034296 -0.000540 11 H 0.003490 0.000899 -0.000185 0.000016 -0.037699 -0.001214 12 C -0.030121 -0.024794 -0.000116 0.005622 -0.035088 0.005215 13 H 0.000900 0.003489 0.000016 -0.000185 0.001627 -0.000165 14 H 0.001826 -0.005802 -0.000002 -0.000064 0.002207 -0.000109 15 C -0.014270 -0.027140 0.000047 0.000247 0.108677 -0.008923 16 H -0.000241 0.001155 -0.000105 0.000012 -0.025376 0.000007 17 C -0.027140 -0.014289 0.000247 0.000046 -0.005094 0.000944 18 H 0.001156 -0.000242 0.000012 -0.000105 0.001566 -0.000045 19 O 0.001623 0.002493 0.000454 -0.000013 -0.020446 0.000695 20 O 0.002497 0.001626 -0.000013 0.000455 -0.000064 -0.000014 21 C 0.002094 0.002093 0.000109 0.000109 0.001062 -0.000074 22 H 0.000173 0.000173 0.000002 0.000002 -0.000104 0.000000 23 H -0.000026 -0.000027 0.000088 0.000088 0.000223 0.000003 7 8 9 10 11 12 1 C -0.040449 0.007059 -0.024798 -0.005810 0.003490 -0.030121 2 C 0.567557 -0.038390 -0.030113 0.001829 0.000899 -0.024794 3 H 0.005862 -0.000146 0.005622 -0.000064 -0.000185 -0.000116 4 H -0.049075 -0.007911 -0.000116 -0.000002 0.000016 0.005622 5 C -0.023076 0.000197 0.371236 -0.034296 -0.037699 -0.035088 6 H 0.000197 -0.000003 -0.053189 -0.000540 -0.001214 0.005215 7 C 4.996761 0.361726 -0.035094 0.002203 0.001631 0.371242 8 H 0.361726 0.610159 0.005215 -0.000109 -0.000165 -0.053192 9 C -0.035094 0.005215 5.075065 0.368642 0.356919 0.329150 10 H 0.002203 -0.000109 0.368642 0.601479 -0.043447 -0.035157 11 H 0.001631 -0.000165 0.356919 -0.043447 0.625226 -0.028746 12 C 0.371242 -0.053192 0.329150 -0.035157 -0.028746 5.075093 13 H -0.037718 -0.001209 -0.028744 0.004713 -0.011487 0.356904 14 H -0.034283 -0.000544 -0.035152 -0.010679 0.004709 0.368639 15 C -0.005104 0.000945 -0.016329 0.002106 -0.005285 -0.008678 16 H 0.001566 -0.000045 -0.002061 -0.000275 0.007906 0.000177 17 C 0.108700 -0.008928 -0.008676 0.000388 0.000464 -0.016335 18 H -0.025395 0.000007 0.000178 0.000014 -0.000510 -0.002070 19 O -0.000062 -0.000014 0.000367 -0.000024 0.000142 0.000171 20 O -0.020450 0.000694 0.000172 -0.000001 -0.000004 0.000367 21 C 0.001062 -0.000074 0.000003 0.000000 -0.000011 0.000003 22 H -0.000105 0.000000 0.000003 0.000000 0.000001 0.000003 23 H 0.000223 0.000003 -0.000003 0.000000 -0.000001 -0.000003 13 14 15 16 17 18 1 C 0.000900 0.001826 -0.014270 -0.000241 -0.027140 0.001156 2 C 0.003489 -0.005802 -0.027140 0.001155 -0.014289 -0.000242 3 H 0.000016 -0.000002 0.000047 -0.000105 0.000247 0.000012 4 H -0.000185 -0.000064 0.000247 0.000012 0.000046 -0.000105 5 C 0.001627 0.002207 0.108677 -0.025376 -0.005094 0.001566 6 H -0.000165 -0.000109 -0.008923 0.000007 0.000944 -0.000045 7 C -0.037718 -0.034283 -0.005104 0.001566 0.108700 -0.025395 8 H -0.001209 -0.000544 0.000945 -0.000045 -0.008928 0.000007 9 C -0.028744 -0.035152 -0.016329 -0.002061 -0.008676 0.000178 10 H 0.004713 -0.010679 0.002106 -0.000275 0.000388 0.000014 11 H -0.011487 0.004709 -0.005285 0.007906 0.000464 -0.000510 12 C 0.356904 0.368639 -0.008678 0.000177 -0.016335 -0.002070 13 H 0.625267 -0.043452 0.000464 -0.000511 -0.005292 0.007918 14 H -0.043452 0.601472 0.000388 0.000014 0.002107 -0.000275 15 C 0.000464 0.000388 4.925826 0.363412 0.511375 -0.045551 16 H -0.000511 0.000014 0.363412 0.566950 -0.045550 -0.000242 17 C -0.005292 0.002107 0.511375 -0.045550 4.925842 0.363411 18 H 0.007918 -0.000275 -0.045551 -0.000242 0.363411 0.566954 19 O -0.000004 -0.000001 0.232651 -0.034868 -0.040895 0.002094 20 O 0.000142 -0.000024 -0.040901 0.002095 0.232649 -0.034864 21 C -0.000011 0.000000 -0.062511 0.005511 -0.062517 0.005511 22 H 0.000001 0.000000 0.005054 0.000721 0.005051 0.000721 23 H -0.000001 0.000000 0.005084 -0.000316 0.005088 -0.000316 19 20 21 22 23 1 C 0.001623 0.002497 0.002094 0.000173 -0.000026 2 C 0.002493 0.001626 0.002093 0.000173 -0.000027 3 H 0.000454 -0.000013 0.000109 0.000002 0.000088 4 H -0.000013 0.000455 0.000109 0.000002 0.000088 5 C -0.020446 -0.000064 0.001062 -0.000104 0.000223 6 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 7 C -0.000062 -0.020450 0.001062 -0.000105 0.000223 8 H -0.000014 0.000694 -0.000074 0.000000 0.000003 9 C 0.000367 0.000172 0.000003 0.000003 -0.000003 10 H -0.000024 -0.000001 0.000000 0.000000 0.000000 11 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 12 C 0.000171 0.000367 0.000003 0.000003 -0.000003 13 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 14 H -0.000001 -0.000024 0.000000 0.000000 0.000000 15 C 0.232651 -0.040901 -0.062511 0.005054 0.005084 16 H -0.034868 0.002095 0.005511 0.000721 -0.000316 17 C -0.040895 0.232649 -0.062517 0.005051 0.005088 18 H 0.002094 -0.034864 0.005511 0.000721 -0.000316 19 O 8.198890 -0.046017 0.265658 -0.050468 -0.034080 20 O -0.046017 8.198854 0.265682 -0.050476 -0.034082 21 C 0.265658 0.265682 4.653399 0.344925 0.370048 22 H -0.050468 -0.050476 0.344925 0.685957 -0.067647 23 H -0.034080 -0.034082 0.370048 -0.067647 0.603075 Mulliken charges: 1 1 C -0.101606 2 C -0.101577 3 H 0.123297 4 H 0.123299 5 C -0.147900 6 H 0.124724 7 C -0.147918 8 H 0.124725 9 C -0.278298 10 H 0.149029 11 H 0.127351 12 C -0.278287 13 H 0.127338 14 H 0.149023 15 C 0.078413 16 H 0.160063 17 C 0.078405 18 H 0.160074 19 O -0.478347 20 O -0.478324 21 C 0.207925 22 H 0.126013 23 H 0.152578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021691 2 C 0.021722 5 C -0.023176 7 C -0.023193 9 C -0.001918 12 C -0.001926 15 C 0.238475 17 C 0.238479 19 O -0.478347 20 O -0.478324 21 C 0.486516 Electronic spatial extent (au): = 1485.1367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0004 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3030 ZZ= -62.1438 XY= -0.0008 XZ= 2.8242 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= -0.0008 XZ= 2.8242 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7683 YYY= -0.0020 ZZZ= -0.9045 XYY= -4.0791 XXY= -0.0005 XXZ= 0.4505 XZZ= 11.0206 YZZ= 0.0009 YYZ= -2.8062 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8693 YYYY= -453.5182 ZZZZ= -374.8172 XXXY= -0.0001 XXXZ= 18.8558 YYYX= -0.0022 YYYZ= 0.0013 ZZZX= 10.3966 ZZZY= -0.0056 XXYY= -281.2155 XXZZ= -255.2207 YYZZ= -134.4997 XXYZ= 0.0063 YYXZ= 1.1863 ZZXY= -0.0006 N-N= 6.491497353108D+02 E-N=-2.463407254679D+03 KE= 4.958692948061D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RB3LYP|6-31G(d)|C9H12O2|ST3515|23-J an-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-1.9204128694 ,0.3543864514,0.0766162085|C,-1.9203050751,1.7658188756,0.0765277274|H ,-2.3872404832,-0.1851528548,0.8968037455|H,-2.3870311321,2.3055305479 ,0.8966587721|C,-1.5977733925,-0.3063870186,-1.0944262396|H,-1.7352033 417,-1.3853318234,-1.1468712449|C,-1.5977111531,2.4264013615,-1.094640 1445|H,-1.7350832996,3.5053490043,-1.1472199636|C,-0.589876728,0.28108 49983,-2.0604099468|H,0.4073960084,-0.0797503865,-1.7732835727|H,-0.76 08194142,-0.112112846,-3.0715857009|C,-0.5900790962,1.8387420555,-2.06 0786709|H,-0.7616300637,2.2314106211,-3.0720709828|H,0.4072426662,2.19 99883868,-1.7743540978|C,-3.4221519751,0.3683927598,-2.3238285375|H,-3 .094173154,-0.2859843863,-3.1198527691|C,-3.4222074197,1.7517978404,-2 .3236008136|H,-3.0943699249,2.406475445,-3.1194363014|O,-4.4860277165, -0.0841567915,-1.5469923967|O,-4.4860288772,2.2039320045,-1.546509356| C,-5.2842591176,1.059868425,-1.2786780893|H,-6.1731669352,1.0600492626 ,-1.9342865556|H,-5.5825137258,1.0596255173,-0.2265650318||Version=EM6 4W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.337e-009|RMSF=4.782e-00 6|Dipole=0.0623317,0.000172,-0.4248828|Quadrupole=0.4500346,-1.71116,1 .2611254,-0.0003733,-2.126154,-0.0009513|PG=C01 [X(C9H12O2)]||@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 2 hours 12 minutes 32.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 14:57:24 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9204128694,0.3543864514,0.0766162085 C,0,-1.9203050751,1.7658188756,0.0765277274 H,0,-2.3872404832,-0.1851528548,0.8968037455 H,0,-2.3870311321,2.3055305479,0.8966587721 C,0,-1.5977733925,-0.3063870186,-1.0944262396 H,0,-1.7352033417,-1.3853318234,-1.1468712449 C,0,-1.5977111531,2.4264013615,-1.0946401445 H,0,-1.7350832996,3.5053490043,-1.1472199636 C,0,-0.589876728,0.2810849983,-2.0604099468 H,0,0.4073960084,-0.0797503865,-1.7732835727 H,0,-0.7608194142,-0.112112846,-3.0715857009 C,0,-0.5900790962,1.8387420555,-2.060786709 H,0,-0.7616300637,2.2314106211,-3.0720709828 H,0,0.4072426662,2.1999883868,-1.7743540978 C,0,-3.4221519751,0.3683927598,-2.3238285375 H,0,-3.094173154,-0.2859843863,-3.1198527691 C,0,-3.4222074197,1.7517978404,-2.3236008136 H,0,-3.0943699249,2.406475445,-3.1194363014 O,0,-4.4860277165,-0.0841567915,-1.5469923967 O,0,-4.4860288772,2.2039320045,-1.546509356 C,0,-5.2842591176,1.059868425,-1.2786780893 H,0,-6.1731669352,1.0600492626,-1.9342865556 H,0,-5.5825137258,1.0596255173,-0.2265650318 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0871 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3828 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0871 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3828 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.3011 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.3009 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0987 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3834 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.3928 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 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(2,1,3) 119.7622 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.5412 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.1316 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 119.7621 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 118.5413 calculate D2E/DX2 analytically ! ! A6 A(4,2,7) 120.1303 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.0008 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 120.6661 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 97.316 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 115.9494 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 99.4834 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 94.1922 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 119.0 calculate D2E/DX2 analytically ! ! A14 A(2,7,12) 120.6714 calculate D2E/DX2 analytically ! ! A15 A(2,7,17) 97.3153 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 115.9482 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 99.4786 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 94.1899 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 108.0562 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 110.1661 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 112.8259 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3248 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.1835 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9625 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 112.8252 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 110.1637 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 108.0599 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.9627 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.1842 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3235 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 88.5888 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 107.0487 calculate D2E/DX2 analytically ! ! A33 A(5,15,19) 102.2579 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 127.2469 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 116.4609 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 108.9523 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 107.0523 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 88.5783 calculate D2E/DX2 analytically ! ! A39 A(7,17,20) 102.2669 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 127.2478 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 108.9495 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 116.4626 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 105.8355 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 105.8398 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2922 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8916 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5601 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8887 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5628 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5833 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0013 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -165.7521 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 165.7606 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 0.0072 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -171.1598 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 33.2875 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) -66.0246 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -5.4546 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) -161.0073 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) 99.6805 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 171.1537 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,12) -33.2853 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,17) 66.0249 calculate D2E/DX2 analytically ! ! D14 D(4,2,7,8) 5.4542 calculate D2E/DX2 analytically ! ! D15 D(4,2,7,12) 161.0152 calculate D2E/DX2 analytically ! ! D16 D(4,2,7,17) -99.6746 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 89.2518 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -156.1746 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -31.5583 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -67.0106 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 47.563 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 172.1794 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -169.6842 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -55.1106 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 69.5057 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -174.185 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 57.0808 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,19) -57.392 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) -53.0524 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 178.2133 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) 63.7406 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 64.146 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -64.5882 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) -179.061 calculate D2E/DX2 analytically ! ! D35 D(2,7,12,9) 31.5214 calculate D2E/DX2 analytically ! ! D36 D(2,7,12,13) 156.1356 calculate D2E/DX2 analytically ! ! D37 D(2,7,12,14) -89.2917 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -172.2082 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -47.5939 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 66.9788 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -69.5414 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 55.0729 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 169.6456 calculate D2E/DX2 analytically ! ! D44 D(2,7,17,15) -57.1113 calculate D2E/DX2 analytically ! ! D45 D(2,7,17,18) 174.1568 calculate D2E/DX2 analytically ! ! D46 D(2,7,17,20) 57.3637 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) -178.2416 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) 53.0265 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) -63.7666 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 64.5625 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -64.1694 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,20) 179.0375 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) 0.0251 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) -124.1513 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) 120.1947 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) -120.1399 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 115.6837 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0297 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) 124.205 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0286 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.6253 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) 0.0168 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,18) 101.5902 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,20) -109.8773 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) -101.5672 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0061 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 148.5387 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,7) 109.9002 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -148.5265 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0061 calculate D2E/DX2 analytically ! ! D71 D(5,15,19,21) 123.7876 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -141.6245 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 10.7192 calculate D2E/DX2 analytically ! ! D74 D(7,17,20,21) -123.8051 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) -10.7295 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 141.614 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) -17.2698 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 102.1726 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -136.1368 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) 17.2741 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -102.1702 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 136.1394 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 -1.920413 0.354386 0.076616 2 6 0 -1.920305 1.765819 0.076528 3 1 0 -2.387240 -0.185153 0.896804 4 1 0 -2.387031 2.305531 0.896659 5 6 0 -1.597773 -0.306387 -1.094426 6 1 0 -1.735203 -1.385332 -1.146871 7 6 0 -1.597711 2.426401 -1.094640 8 1 0 -1.735083 3.505349 -1.147220 9 6 0 -0.589877 0.281085 -2.060410 10 1 0 0.407396 -0.079750 -1.773284 11 1 0 -0.760819 -0.112113 -3.071586 12 6 0 -0.590079 1.838742 -2.060787 13 1 0 -0.761630 2.231411 -3.072071 14 1 0 0.407243 2.199988 -1.774354 15 6 0 -3.422152 0.368393 -2.323829 16 1 0 -3.094173 -0.285984 -3.119853 17 6 0 -3.422207 1.751798 -2.323601 18 1 0 -3.094370 2.406475 -3.119436 19 8 0 -4.486028 -0.084157 -1.546992 20 8 0 -4.486029 2.203932 -1.546509 21 6 0 -5.284259 1.059868 -1.278678 22 1 0 -6.173167 1.060049 -1.934287 23 1 0 -5.582514 1.059626 -0.226565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411432 0.000000 3 H 1.087078 2.167296 0.000000 4 H 2.167295 1.087077 2.490683 0.000000 5 C 1.382772 2.401915 2.145449 3.377789 0.000000 6 H 2.134911 3.385368 2.458087 4.268883 1.088926 7 C 2.401921 1.382776 3.377783 2.145439 2.732788 8 H 3.385364 2.134908 4.268858 2.458056 3.814574 9 C 2.518448 2.922495 3.491849 4.009040 1.514630 10 H 3.004879 3.499446 3.866584 4.541694 2.129065 11 H 3.387249 3.844691 4.289370 4.923061 2.155782 12 C 2.922600 2.518518 4.009150 3.491907 2.559469 13 H 3.844506 3.387178 4.922840 4.289317 3.324249 14 H 3.500045 3.005286 4.542369 3.866965 3.280901 15 C 2.831528 3.157539 3.427817 3.898143 2.301112 16 H 3.464852 3.975514 4.079639 4.832015 2.518329 17 C 3.157402 2.831347 3.897940 3.427577 3.012566 18 H 3.975424 3.464543 4.831848 4.079159 3.701363 19 O 3.067703 3.555441 3.222925 4.010963 2.931930 20 O 3.554960 3.067431 4.010289 3.222605 3.853323 21 C 3.694589 3.694744 3.830864 3.831148 3.935833 22 H 4.756848 4.756923 4.888644 4.888793 4.848375 23 H 3.741693 3.741971 3.608490 3.609019 4.300852 6 7 8 9 10 6 H 0.000000 7 C 3.814570 0.000000 8 H 4.890681 1.088928 0.000000 9 C 2.218845 2.559458 3.541369 0.000000 10 H 2.586052 3.280520 4.223164 1.098725 0.000000 11 H 2.505002 3.324569 4.211698 1.098318 1.746815 12 C 3.541356 1.514630 2.218832 1.557657 2.181336 13 H 4.211302 2.155756 2.505111 2.203798 2.897402 14 H 4.223545 2.129111 2.585889 2.181345 2.279739 15 C 2.703068 3.012455 3.751147 2.845838 3.894788 16 H 2.635910 3.701070 4.484709 2.777677 3.757229 17 C 3.751301 2.300917 2.702814 3.202243 4.280570 18 H 4.485103 2.517972 2.635303 3.451276 4.500646 19 O 3.069233 3.853556 4.540051 3.946770 4.898655 20 O 4.539776 2.931903 3.069335 4.375093 5.404835 21 C 4.311864 3.935977 4.312111 4.822327 5.825659 22 H 5.127907 4.848373 5.127919 5.638778 6.680485 23 H 4.650438 4.301195 4.651010 5.375457 6.290432 11 12 13 14 15 11 H 0.000000 12 C 2.203793 0.000000 13 H 2.343524 1.098323 0.000000 14 H 2.897066 1.098723 1.746803 0.000000 15 C 2.805836 3.201836 3.333029 4.280295 0.000000 16 H 2.340321 3.450590 3.432247 4.500038 1.081404 17 C 3.334161 2.845625 2.805157 3.894513 1.383405 18 H 3.433808 2.777505 2.339779 3.756750 2.212287 19 O 4.025213 4.374922 4.643151 5.404915 1.392877 20 O 4.644040 3.946678 4.024828 4.898575 2.259483 21 C 5.004954 4.822205 5.004292 5.825698 2.244531 22 H 5.653399 5.638549 5.652554 6.680332 2.863253 23 H 5.719777 5.375481 5.719345 6.290728 3.089252 16 17 18 19 20 16 H 0.000000 17 C 2.212279 0.000000 18 H 2.692460 1.081404 0.000000 19 O 2.109949 2.259549 3.257689 0.000000 20 O 3.257661 1.392843 2.109938 2.288089 0.000000 21 C 3.161917 2.244519 3.161860 1.420549 1.420488 22 H 3.563366 2.863191 3.563206 2.075004 2.074915 23 H 4.046433 3.089269 4.046427 2.062534 2.062515 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093571 1.806982 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 -0.813508 0.705507 1.466844 2 6 0 -0.813639 -0.705925 1.466648 3 1 0 -0.370139 1.244976 2.299992 4 1 0 -0.370390 -1.245707 2.299657 5 6 0 -1.102766 1.366373 0.287165 6 1 0 -0.963883 2.445319 0.238721 7 6 0 -1.102872 -1.366415 0.286747 8 1 0 -0.964083 -2.445362 0.238007 9 6 0 -2.082848 0.778993 -0.707082 10 1 0 -3.087863 1.139828 -0.448352 11 1 0 -1.883266 1.172261 -1.712969 12 6 0 -2.082664 -0.778664 -0.707568 13 1 0 -1.882485 -1.171262 -1.713605 14 1 0 -3.087721 -1.139911 -0.449586 15 6 0 0.755761 0.691646 -0.890008 16 1 0 0.450521 1.346088 -1.694973 17 6 0 0.755784 -0.691759 -0.889882 18 1 0 0.450656 -1.346371 -1.694750 19 8 0 1.797166 1.144117 -0.083254 20 8 0 1.797112 -1.143972 -0.082941 21 6 0 2.587439 0.000055 0.207524 22 1 0 3.494598 -0.000096 -0.422589 23 1 0 2.855710 0.000215 1.267679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534332 0.9990845 0.9274551 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 649.1497353108 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo B3LYP.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=0.26D-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. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.78D-13 9.58D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.34D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 406 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 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32934 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58414 Alpha virt. eigenvalues -- 1.62901 1.64403 1.67985 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01547 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11357 2.18123 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27964 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41460 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55041 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80347 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863757 0.513847 0.366954 -0.050070 0.567550 -0.038392 2 C 0.513847 4.863724 -0.050070 0.366954 -0.040455 0.007059 3 H 0.366954 -0.050070 0.612035 -0.007056 -0.049077 -0.007911 4 H -0.050070 0.366954 -0.007056 0.612033 0.005863 -0.000146 5 C 0.567550 -0.040455 -0.049077 0.005863 4.996737 0.361731 6 H -0.038392 0.007059 -0.007911 -0.000146 0.361731 0.610150 7 C -0.040449 0.567557 0.005862 -0.049075 -0.023076 0.000197 8 H 0.007059 -0.038390 -0.000146 -0.007911 0.000197 -0.000003 9 C -0.024798 -0.030113 0.005622 -0.000116 0.371236 -0.053189 10 H -0.005810 0.001829 -0.000064 -0.000002 -0.034296 -0.000540 11 H 0.003490 0.000899 -0.000185 0.000016 -0.037699 -0.001214 12 C -0.030121 -0.024794 -0.000116 0.005622 -0.035088 0.005215 13 H 0.000900 0.003489 0.000016 -0.000185 0.001627 -0.000165 14 H 0.001826 -0.005802 -0.000002 -0.000064 0.002207 -0.000109 15 C -0.014270 -0.027140 0.000047 0.000247 0.108677 -0.008923 16 H -0.000241 0.001155 -0.000105 0.000012 -0.025376 0.000007 17 C -0.027140 -0.014289 0.000247 0.000046 -0.005094 0.000944 18 H 0.001156 -0.000242 0.000012 -0.000105 0.001566 -0.000045 19 O 0.001623 0.002493 0.000454 -0.000013 -0.020446 0.000695 20 O 0.002497 0.001626 -0.000013 0.000455 -0.000064 -0.000014 21 C 0.002094 0.002093 0.000109 0.000109 0.001062 -0.000074 22 H 0.000173 0.000173 0.000002 0.000002 -0.000104 0.000000 23 H -0.000026 -0.000027 0.000088 0.000088 0.000223 0.000003 7 8 9 10 11 12 1 C -0.040449 0.007059 -0.024798 -0.005810 0.003490 -0.030121 2 C 0.567557 -0.038390 -0.030113 0.001829 0.000899 -0.024794 3 H 0.005862 -0.000146 0.005622 -0.000064 -0.000185 -0.000116 4 H -0.049075 -0.007911 -0.000116 -0.000002 0.000016 0.005622 5 C -0.023076 0.000197 0.371236 -0.034296 -0.037699 -0.035088 6 H 0.000197 -0.000003 -0.053189 -0.000540 -0.001214 0.005215 7 C 4.996760 0.361726 -0.035094 0.002203 0.001631 0.371242 8 H 0.361726 0.610159 0.005215 -0.000109 -0.000165 -0.053192 9 C -0.035094 0.005215 5.075064 0.368642 0.356919 0.329150 10 H 0.002203 -0.000109 0.368642 0.601479 -0.043447 -0.035157 11 H 0.001631 -0.000165 0.356919 -0.043447 0.625226 -0.028746 12 C 0.371242 -0.053192 0.329150 -0.035157 -0.028746 5.075093 13 H -0.037718 -0.001209 -0.028744 0.004713 -0.011487 0.356904 14 H -0.034283 -0.000544 -0.035152 -0.010679 0.004709 0.368639 15 C -0.005104 0.000945 -0.016329 0.002106 -0.005285 -0.008678 16 H 0.001566 -0.000045 -0.002061 -0.000275 0.007906 0.000177 17 C 0.108700 -0.008928 -0.008676 0.000388 0.000464 -0.016335 18 H -0.025395 0.000007 0.000178 0.000014 -0.000510 -0.002070 19 O -0.000062 -0.000014 0.000367 -0.000024 0.000142 0.000171 20 O -0.020450 0.000694 0.000172 -0.000001 -0.000004 0.000367 21 C 0.001062 -0.000074 0.000003 0.000000 -0.000011 0.000003 22 H -0.000105 0.000000 0.000003 0.000000 0.000001 0.000003 23 H 0.000223 0.000003 -0.000003 0.000000 -0.000001 -0.000003 13 14 15 16 17 18 1 C 0.000900 0.001826 -0.014270 -0.000241 -0.027140 0.001156 2 C 0.003489 -0.005802 -0.027140 0.001155 -0.014289 -0.000242 3 H 0.000016 -0.000002 0.000047 -0.000105 0.000247 0.000012 4 H -0.000185 -0.000064 0.000247 0.000012 0.000046 -0.000105 5 C 0.001627 0.002207 0.108677 -0.025376 -0.005094 0.001566 6 H -0.000165 -0.000109 -0.008923 0.000007 0.000944 -0.000045 7 C -0.037718 -0.034283 -0.005104 0.001566 0.108700 -0.025395 8 H -0.001209 -0.000544 0.000945 -0.000045 -0.008928 0.000007 9 C -0.028744 -0.035152 -0.016329 -0.002061 -0.008676 0.000178 10 H 0.004713 -0.010679 0.002106 -0.000275 0.000388 0.000014 11 H -0.011487 0.004709 -0.005285 0.007906 0.000464 -0.000510 12 C 0.356904 0.368639 -0.008678 0.000177 -0.016335 -0.002070 13 H 0.625267 -0.043452 0.000464 -0.000511 -0.005292 0.007918 14 H -0.043452 0.601472 0.000388 0.000014 0.002107 -0.000275 15 C 0.000464 0.000388 4.925827 0.363412 0.511375 -0.045551 16 H -0.000511 0.000014 0.363412 0.566950 -0.045550 -0.000242 17 C -0.005292 0.002107 0.511375 -0.045550 4.925842 0.363411 18 H 0.007918 -0.000275 -0.045551 -0.000242 0.363411 0.566954 19 O -0.000004 -0.000001 0.232651 -0.034868 -0.040895 0.002094 20 O 0.000142 -0.000024 -0.040901 0.002095 0.232649 -0.034864 21 C -0.000011 0.000000 -0.062511 0.005511 -0.062517 0.005511 22 H 0.000001 0.000000 0.005054 0.000721 0.005051 0.000721 23 H -0.000001 0.000000 0.005084 -0.000316 0.005088 -0.000316 19 20 21 22 23 1 C 0.001623 0.002497 0.002094 0.000173 -0.000026 2 C 0.002493 0.001626 0.002093 0.000173 -0.000027 3 H 0.000454 -0.000013 0.000109 0.000002 0.000088 4 H -0.000013 0.000455 0.000109 0.000002 0.000088 5 C -0.020446 -0.000064 0.001062 -0.000104 0.000223 6 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 7 C -0.000062 -0.020450 0.001062 -0.000105 0.000223 8 H -0.000014 0.000694 -0.000074 0.000000 0.000003 9 C 0.000367 0.000172 0.000003 0.000003 -0.000003 10 H -0.000024 -0.000001 0.000000 0.000000 0.000000 11 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 12 C 0.000171 0.000367 0.000003 0.000003 -0.000003 13 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 14 H -0.000001 -0.000024 0.000000 0.000000 0.000000 15 C 0.232651 -0.040901 -0.062511 0.005054 0.005084 16 H -0.034868 0.002095 0.005511 0.000721 -0.000316 17 C -0.040895 0.232649 -0.062517 0.005051 0.005088 18 H 0.002094 -0.034864 0.005511 0.000721 -0.000316 19 O 8.198890 -0.046017 0.265658 -0.050468 -0.034080 20 O -0.046017 8.198854 0.265682 -0.050476 -0.034082 21 C 0.265658 0.265682 4.653399 0.344925 0.370048 22 H -0.050468 -0.050476 0.344925 0.685957 -0.067647 23 H -0.034080 -0.034082 0.370048 -0.067647 0.603075 Mulliken charges: 1 1 C -0.101607 2 C -0.101577 3 H 0.123297 4 H 0.123299 5 C -0.147900 6 H 0.124724 7 C -0.147917 8 H 0.124725 9 C -0.278298 10 H 0.149029 11 H 0.127351 12 C -0.278287 13 H 0.127338 14 H 0.149023 15 C 0.078412 16 H 0.160063 17 C 0.078406 18 H 0.160074 19 O -0.478347 20 O -0.478325 21 C 0.207925 22 H 0.126013 23 H 0.152578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021691 2 C 0.021722 5 C -0.023176 7 C -0.023193 9 C -0.001918 12 C -0.001926 15 C 0.238475 17 C 0.238480 19 O -0.478347 20 O -0.478325 21 C 0.486516 APT charges: 1 1 C -0.068054 2 C -0.068044 3 H 0.007983 4 H 0.007989 5 C 0.096362 6 H -0.023344 7 C 0.096359 8 H -0.023351 9 C 0.094288 10 H -0.051925 11 H -0.045906 12 C 0.094289 13 H -0.045919 14 H -0.051912 15 C 0.311545 16 H 0.010277 17 C 0.311543 18 H 0.010273 19 O -0.647109 20 O -0.647148 21 C 0.812944 22 H -0.128398 23 H -0.052743 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060071 2 C -0.060055 5 C 0.073019 7 C 0.073008 9 C -0.003543 12 C -0.003542 15 C 0.321822 17 C 0.321816 19 O -0.647109 20 O -0.647148 21 C 0.631803 Electronic spatial extent (au): = 1485.1367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0004 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3030 ZZ= -62.1438 XY= -0.0008 XZ= 2.8242 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= -0.0008 XZ= 2.8242 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7684 YYY= -0.0020 ZZZ= -0.9045 XYY= -4.0791 XXY= -0.0005 XXZ= 0.4504 XZZ= 11.0206 YZZ= 0.0008 YYZ= -2.8062 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8693 YYYY= -453.5182 ZZZZ= -374.8172 XXXY= -0.0001 XXXZ= 18.8558 YYYX= -0.0022 YYYZ= 0.0013 ZZZX= 10.3966 ZZZY= -0.0056 XXYY= -281.2155 XXZZ= -255.2207 YYZZ= -134.4997 XXYZ= 0.0062 YYXZ= 1.1863 ZZXY= -0.0006 N-N= 6.491497353108D+02 E-N=-2.463407255882D+03 KE= 4.958692954070D+02 Exact polarizability: 113.355 0.000 96.187 -1.770 0.001 95.221 Approx polarizability: 162.474 0.004 176.000 -16.889 -0.001 166.127 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 --- -520.9557 -6.4013 -4.7216 -4.5759 -0.0011 0.0006 Low frequencies --- 0.0006 65.8822 111.1236 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1838255 6.7625139 5.4535246 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 -- -520.9557 65.8719 111.1229 Red. masses -- 7.0574 3.4203 2.2872 Frc consts -- 1.1285 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2872 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 0.01 0.06 0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 3 1 -0.20 0.00 0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 4 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 5 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 6 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 7 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 8 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 9 6 0.00 0.00 -0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 10 1 0.06 0.02 0.15 0.01 0.00 0.33 -0.01 0.00 0.08 11 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 12 6 0.00 0.00 -0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 13 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 14 1 0.06 -0.02 0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 15 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 16 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 17 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 18 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 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 -- 131.8408 162.6160 167.6484 Red. masses -- 4.4016 2.6033 4.6580 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0366 1.0838 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 3 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 4 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 5 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 6 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 7 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 8 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 9 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 10 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 11 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 12 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 13 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 14 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 15 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 16 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 17 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 18 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 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 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5610 264.5706 391.1509 Red. masses -- 4.1732 4.1079 3.2720 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 2 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 3 1 -0.08 -0.02 0.06 0.01 0.01 0.10 -0.33 -0.02 0.16 4 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 -0.33 0.02 0.16 5 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 6 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 7 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 8 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 9 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 10 1 0.02 0.21 -0.29 0.18 -0.01 -0.28 0.05 -0.02 0.30 11 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.19 0.01 0.06 12 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 13 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.19 -0.01 0.06 14 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.05 0.02 0.30 15 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.11 0.00 -0.17 16 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 17 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.11 0.00 -0.17 18 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 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 -- 527.5294 549.2891 582.5778 Red. masses -- 3.2829 5.4809 3.8355 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0239 0.0082 1.1341 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 -0.03 2 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 3 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 4 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.01 0.09 5 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 6 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 7 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 8 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 9 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 10 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 11 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 12 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 13 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 14 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 15 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 16 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 17 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 18 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 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 -- 597.3797 700.9964 744.6243 Red. masses -- 5.4916 1.1696 6.5795 Frc consts -- 1.1547 0.3386 2.1494 IR Inten -- 2.4050 19.8459 1.5314 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 -0.07 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 3 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 4 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 5 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 6 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 7 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 8 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 9 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 10 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 11 1 -0.09 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 12 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 13 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 14 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 15 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 16 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 17 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 18 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 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 -- 781.2012 817.5895 818.3813 Red. masses -- 1.1467 1.6037 1.5529 Frc consts -- 0.4123 0.6316 0.6128 IR Inten -- 15.4345 0.9203 26.6431 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 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 3 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 4 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 5 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 6 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 7 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 8 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 9 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 10 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 11 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 12 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 13 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 14 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 15 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 16 1 0.38 -0.18 -0.33 -0.01 -0.02 0.05 -0.40 0.20 0.48 17 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 18 1 0.38 0.18 -0.33 0.01 -0.02 -0.05 0.40 0.20 -0.48 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 -- 837.6041 849.3908 866.8320 Red. masses -- 1.9910 1.6200 3.8471 Frc consts -- 0.8230 0.6886 1.7032 IR Inten -- 0.6362 1.7938 11.9661 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 0.02 -0.01 0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 3 1 0.09 -0.02 0.04 0.26 0.01 -0.19 0.14 -0.01 -0.05 4 1 0.09 0.02 0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 5 6 0.01 0.07 0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 6 1 0.17 0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 7 6 0.01 -0.07 0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 8 1 0.17 -0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 9 6 -0.02 0.12 -0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 10 1 -0.04 -0.18 0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 11 1 -0.34 0.41 -0.08 -0.18 0.16 0.06 0.02 0.00 0.01 12 6 -0.02 -0.12 -0.13 0.11 0.08 0.02 0.01 0.00 -0.01 13 1 -0.34 -0.41 -0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 14 1 -0.04 0.18 0.22 0.09 0.31 0.29 0.02 0.01 0.04 15 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 16 1 0.10 -0.06 -0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 17 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 18 1 0.10 0.06 -0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 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 -- 925.8624 961.4584 961.7350 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6565 0.1785 0.7983 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.06 0.02 -0.01 -0.12 -0.04 -0.03 2 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 0.12 -0.04 0.03 3 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 0.53 -0.12 -0.32 4 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 -0.53 -0.12 0.32 5 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.01 0.10 0.00 6 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.04 0.11 0.11 7 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 8 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.05 0.11 -0.11 9 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 0.07 -0.04 0.01 10 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 11 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 12 6 0.10 -0.04 0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 13 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 14 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 15 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 16 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 -0.01 0.01 17 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 18 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 0.00 -0.01 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 -- 972.1286 1008.1370 1016.8922 Red. masses -- 3.5432 1.7772 5.8222 Frc consts -- 1.9729 1.0642 3.5472 IR Inten -- 62.0213 6.3574 2.3044 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 0.02 -0.02 0.02 0.00 0.06 -0.10 -0.01 -0.04 0.03 3 1 -0.01 -0.02 -0.02 0.33 -0.04 -0.01 0.08 0.05 -0.02 4 1 0.01 -0.02 0.02 -0.33 -0.04 0.01 0.08 -0.05 -0.02 5 6 0.00 0.04 0.01 0.06 -0.08 -0.02 0.03 0.02 -0.02 6 1 0.07 0.03 0.00 -0.51 0.01 0.25 -0.12 0.05 -0.04 7 6 0.00 0.04 -0.01 -0.06 -0.08 0.02 0.03 -0.02 -0.02 8 1 -0.07 0.03 0.00 0.51 0.01 -0.25 -0.12 -0.05 -0.04 9 6 0.03 -0.02 0.01 -0.06 0.03 -0.06 -0.02 -0.03 -0.01 10 1 0.02 -0.03 0.02 -0.05 0.05 -0.05 0.01 0.04 0.02 11 1 -0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 -0.09 -0.05 12 6 -0.03 -0.02 -0.01 0.06 0.03 0.06 -0.02 0.03 -0.01 13 1 0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 0.09 -0.05 14 1 -0.02 -0.03 -0.02 0.05 0.05 0.05 0.01 -0.04 0.02 15 6 -0.05 0.00 -0.08 0.02 -0.02 -0.02 0.21 -0.04 0.18 16 1 -0.38 -0.25 -0.15 -0.12 0.01 0.07 0.22 -0.12 0.13 17 6 0.05 0.00 0.08 -0.02 -0.02 0.02 0.21 0.04 0.18 18 1 0.38 -0.25 0.15 0.12 0.01 -0.07 0.22 0.12 0.13 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 -- 1024.9521 1051.8574 1072.3403 Red. masses -- 2.8536 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6111 5.3943 82.5814 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 -0.01 0.12 -0.13 0.04 -0.02 0.05 0.01 0.03 -0.01 3 1 -0.17 -0.11 -0.07 -0.06 -0.02 -0.04 -0.03 -0.10 0.05 4 1 -0.17 0.11 -0.07 0.06 -0.02 0.04 -0.03 0.10 0.05 5 6 -0.04 -0.14 0.04 0.08 0.04 -0.04 -0.04 0.01 0.01 6 1 0.19 -0.16 0.33 -0.12 0.07 0.08 0.13 -0.02 -0.06 7 6 -0.04 0.14 0.04 -0.08 0.04 0.04 -0.04 -0.01 0.01 8 1 0.19 0.16 0.33 0.12 0.07 -0.08 0.13 0.02 -0.06 9 6 0.03 0.15 0.05 -0.10 -0.01 0.14 0.01 -0.01 0.01 10 1 0.04 0.18 0.05 -0.21 0.05 -0.40 -0.05 -0.14 -0.04 11 1 0.18 0.30 0.14 0.40 -0.13 0.19 0.02 0.05 0.04 12 6 0.03 -0.15 0.05 0.10 -0.01 -0.14 0.01 0.01 0.01 13 1 0.18 -0.30 0.14 -0.40 -0.13 -0.19 0.02 -0.05 0.04 14 1 0.04 -0.18 0.05 0.21 0.05 0.40 -0.05 0.14 -0.04 15 6 0.02 -0.02 0.03 0.03 -0.01 0.01 -0.06 0.10 -0.05 16 1 0.05 -0.10 -0.04 0.01 0.01 0.03 0.27 0.52 0.16 17 6 0.02 0.02 0.03 -0.03 -0.01 -0.01 -0.06 -0.10 -0.05 18 1 0.05 0.10 -0.04 -0.01 0.01 -0.03 0.27 -0.52 0.16 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 -- 1080.2141 1111.3787 1163.9668 Red. masses -- 3.0195 1.7462 1.5058 Frc consts -- 2.0759 1.2708 1.2020 IR Inten -- 1.4141 4.7875 9.4453 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 0.00 -0.01 0.01 -0.10 0.04 0.00 0.00 0.00 3 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 -0.03 0.02 4 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 0.03 0.02 5 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 -0.01 0.00 0.00 6 1 -0.01 -0.01 -0.02 -0.19 0.02 -0.24 -0.01 0.00 -0.05 7 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 -0.01 0.00 0.00 8 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 -0.01 0.00 -0.05 9 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 10 1 0.01 -0.03 0.05 0.08 0.24 0.07 -0.01 -0.02 -0.01 11 1 -0.03 0.03 -0.01 0.11 0.18 0.08 0.02 0.04 0.02 12 6 0.00 0.00 0.02 0.03 -0.11 0.04 0.00 0.00 0.00 13 1 0.03 0.03 0.01 0.11 -0.18 0.08 0.02 -0.04 0.02 14 1 -0.01 -0.03 -0.05 0.08 -0.24 0.07 -0.01 0.02 -0.01 15 6 0.13 0.00 0.18 -0.02 0.01 -0.01 0.02 0.03 0.01 16 1 0.60 -0.07 -0.07 0.05 0.08 0.02 0.07 0.13 0.07 17 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 0.02 -0.03 0.01 18 1 -0.60 -0.08 0.08 0.05 -0.08 0.02 0.07 -0.13 0.07 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 -- 1187.6602 1191.3254 1198.8542 Red. masses -- 1.1790 1.1627 1.9781 Frc consts -- 0.9798 0.9723 1.6751 IR Inten -- 65.2629 0.0073 235.7046 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 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 3 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 0.03 -0.21 0.12 4 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 0.03 0.21 0.13 5 6 0.00 0.00 0.02 -0.02 0.04 -0.06 0.01 0.00 0.00 6 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 -0.13 0.01 -0.19 7 6 0.00 0.00 0.02 0.02 0.04 0.06 0.01 0.00 0.00 8 1 0.22 0.02 0.34 0.24 0.05 0.49 -0.13 -0.01 -0.19 9 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 10 1 0.03 0.01 0.04 0.04 0.09 0.02 0.04 0.10 0.02 11 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 0.05 0.12 0.05 12 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 0.05 -0.12 0.05 14 1 0.03 -0.01 0.04 -0.04 0.09 -0.02 0.04 -0.10 0.02 15 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 16 1 -0.03 -0.06 -0.07 -0.03 0.00 0.01 -0.37 -0.35 -0.20 17 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 18 1 -0.03 0.06 -0.07 0.03 0.00 -0.01 -0.37 0.35 -0.20 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 -- 1212.5776 1233.9313 1290.5988 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3210 4.8136 3.6958 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 0.01 0.01 0.00 0.00 0.00 -0.01 3 1 0.00 -0.01 0.00 0.02 -0.17 0.09 0.01 0.02 -0.01 4 1 0.00 -0.01 0.00 0.02 0.17 0.09 -0.01 0.02 0.01 5 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.02 0.00 0.01 6 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 -0.01 0.01 7 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 10 1 0.00 0.00 0.00 0.25 0.43 0.28 0.16 0.48 0.15 11 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 -0.09 -0.42 -0.14 12 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 -0.01 -0.03 13 1 0.00 0.00 0.00 -0.15 0.22 -0.15 0.09 -0.42 0.14 14 1 0.00 0.00 0.00 0.25 -0.43 0.28 -0.16 0.48 -0.15 15 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 0.01 0.01 16 1 0.03 0.08 0.02 0.11 0.06 0.01 -0.03 -0.06 -0.04 17 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 18 1 -0.03 0.08 -0.02 0.11 -0.06 0.01 0.03 -0.06 0.04 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 -- 1305.0113 1324.0199 1370.2930 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5261 9.8589 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 0.02 0.05 0.06 -0.01 -0.03 -0.02 3 1 0.00 -0.01 0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 4 1 0.00 -0.01 -0.01 0.04 0.14 0.12 0.03 0.23 0.13 5 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 6 1 0.00 0.00 0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 7 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 8 1 0.00 0.00 -0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 9 6 0.00 0.00 0.01 0.06 0.13 0.05 0.05 0.08 0.05 10 1 0.02 0.06 0.03 -0.13 -0.27 -0.14 -0.13 -0.29 -0.13 11 1 0.00 -0.07 -0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 12 6 0.00 0.00 -0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 13 1 0.00 -0.07 0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 14 1 -0.02 0.07 -0.03 -0.13 0.27 -0.13 0.13 -0.29 0.13 15 6 -0.06 -0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 16 1 0.36 0.46 0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 17 6 0.06 -0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 18 1 -0.36 0.46 -0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 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 -- 1405.1419 1459.6415 1461.2446 Red. masses -- 1.5824 1.3463 2.8435 Frc consts -- 1.8408 1.6901 3.5772 IR Inten -- 2.7886 5.4397 58.7502 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 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 0.09 0.05 3 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 4 1 0.06 0.40 0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 5 6 0.06 0.04 0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 6 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 7 6 -0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 8 1 0.15 0.05 0.32 0.01 0.00 0.01 0.18 -0.04 0.10 9 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 10 1 0.06 0.18 0.09 0.01 0.01 0.01 0.12 0.24 0.05 11 1 0.11 0.23 0.08 0.01 0.00 0.00 0.02 0.20 0.10 12 6 0.06 -0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 13 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 14 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 15 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 16 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 17 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 18 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 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 -- 1483.5661 1518.1586 1539.0044 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7020 0.8049 9.8816 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 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 3 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 4 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 5 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 6 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 7 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 8 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 9 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 10 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 11 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 12 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 13 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 14 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 15 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 16 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 17 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 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 -- 1568.9718 1573.4691 1613.1399 Red. masses -- 2.6963 1.2341 3.8024 Frc consts -- 3.9106 1.8001 5.8298 IR Inten -- 18.6268 1.2054 1.7835 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 0.21 2 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.22 3 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 4 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 5 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 6 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 7 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 8 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 9 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 10 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 11 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 12 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 13 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 14 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 15 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 16 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 17 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 18 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 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 -0.35 -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 -- 2966.7231 3016.4979 3032.3259 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7452 IR Inten -- 203.7029 36.2127 76.4481 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 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 0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 10 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.50 -0.17 -0.15 11 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.40 12 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 13 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.16 0.43 14 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.48 0.16 -0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 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 -0.07 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 -- 3033.4202 3058.2855 3111.4638 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9808 6.0807 6.2504 IR Inten -- 3.7819 54.7735 40.9690 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.01 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 10 1 -0.34 0.12 0.08 -0.42 0.15 0.10 0.00 0.00 0.00 11 1 -0.11 -0.21 0.55 -0.10 -0.19 0.49 0.00 0.00 0.00 12 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 13 1 0.11 -0.20 -0.53 -0.10 0.19 0.49 0.00 0.00 0.00 14 1 0.37 0.13 -0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 -- 3160.3545 3163.3323 3182.8055 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0047 2.4065 29.6854 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 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.04 3 1 -0.13 -0.16 -0.24 -0.09 -0.11 -0.16 0.26 0.31 0.49 4 1 0.13 -0.16 0.24 -0.08 0.10 -0.16 -0.26 0.31 -0.49 5 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 6 1 0.08 0.62 -0.03 0.09 0.67 -0.03 0.04 0.31 -0.02 7 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 8 1 -0.09 0.63 0.03 0.09 -0.66 -0.03 -0.04 0.31 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 14 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 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 0.00 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 -- 3198.6378 3240.2249 3259.6068 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2843 0.3588 8.2297 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 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 1 0.00 0.00 0.00 0.21 -0.43 0.51 0.20 -0.44 0.51 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 923.881711806.394981945.90684 X 0.99964 -0.00001 0.02684 Y 0.00001 1.00000 0.00004 Z -0.02684 -0.00004 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): 1.95343 0.99908 0.92746 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.5 (Joules/Mol) 121.38778 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.88 189.69 233.97 241.21 (Kelvin) 334.60 380.66 562.78 759.00 790.30 838.20 859.50 1008.58 1071.35 1123.97 1176.33 1177.47 1205.12 1222.08 1247.18 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.68 1513.39 1542.86 1554.19 1599.02 1674.69 1708.78 1714.05 1724.88 1744.63 1775.35 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.40 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.45 4340.06 4362.84 4364.41 4400.19 4476.70 4547.04 4551.32 4579.34 4602.12 4661.96 4689.84 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.633 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 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 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 0.133053D-72 -72.875977 -167.803138 Total V=0 0.126409D+17 16.101779 37.075715 Vib (Bot) 0.279783D-86 -86.553178 -199.296058 Vib (Bot) 1 0.313267D+01 0.495915 1.141886 Vib (Bot) 2 0.184267D+01 0.265447 0.611215 Vib (Bot) 3 0.154558D+01 0.189092 0.435401 Vib (Bot) 4 0.124220D+01 0.094192 0.216885 Vib (Bot) 5 0.120299D+01 0.080263 0.184811 Vib (Bot) 6 0.845958D+00 -0.072651 -0.167286 Vib (Bot) 7 0.732478D+00 -0.135206 -0.311323 Vib (Bot) 8 0.458603D+00 -0.338563 -0.779569 Vib (Bot) 9 0.303863D+00 -0.517322 -1.191178 Vib (Bot) 10 0.285896D+00 -0.543792 -1.252127 Vib (Bot) 11 0.260890D+00 -0.583543 -1.343657 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383772 Vib (V=0) 0.265814D+03 2.424577 5.582795 Vib (V=0) 1 0.367232D+01 0.564941 1.300825 Vib (V=0) 2 0.240930D+01 0.381891 0.879336 Vib (V=0) 3 0.212445D+01 0.327246 0.753511 Vib (V=0) 4 0.183905D+01 0.264594 0.609251 Vib (V=0) 5 0.180276D+01 0.255938 0.589320 Vib (V=0) 6 0.148267D+01 0.171045 0.393846 Vib (V=0) 7 0.138686D+01 0.142033 0.327043 Vib (V=0) 8 0.117847D+01 0.071317 0.164214 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031798 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 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 0.645092D+06 5.809622 13.377149 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001009 0.000000508 -0.000000445 2 6 0.000002832 -0.000000619 0.000002005 3 1 0.000000723 0.000000102 -0.000000260 4 1 0.000001783 0.000000035 0.000000078 5 6 0.000000004 0.000003256 -0.000002623 6 1 -0.000001775 0.000000164 -0.000001874 7 6 -0.000003440 -0.000000454 -0.000000759 8 1 0.000002144 0.000000172 0.000000455 9 6 0.000000217 -0.000001755 -0.000000335 10 1 0.000000145 -0.000000803 -0.000003012 11 1 -0.000001286 -0.000000201 -0.000000733 12 6 0.000000374 0.000001250 -0.000001042 13 1 -0.000000097 0.000001036 -0.000000797 14 1 -0.000000797 0.000000307 -0.000001408 15 6 -0.000003723 -0.000007719 0.000005317 16 1 0.000000244 -0.000000758 0.000001780 17 6 0.000004640 -0.000008688 -0.000000794 18 1 -0.000002228 -0.000001086 -0.000001285 19 8 -0.000001138 0.000018018 -0.000004532 20 8 0.000000941 0.000021382 0.000006679 21 6 -0.000001256 -0.000019324 0.000000342 22 1 -0.000001132 -0.000006602 0.000002029 23 1 0.000001818 0.000001780 0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021382 RMS 0.000004776 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013955 RMS 0.000002388 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 --- -0.03049 0.00063 0.00208 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 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11631 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42543 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D76 1 0.56946 0.56942 -0.17311 0.17303 0.15257 D72 D12 D6 D35 D19 1 -0.15251 0.12041 -0.12040 -0.11464 0.11463 Angle between quadratic step and forces= 81.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021746 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R3 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R4 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R5 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34847 0.00000 0.00000 -0.00014 -0.00014 4.34833 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34810 0.00000 0.00000 0.00022 0.00022 4.34832 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R14 2.94355 0.00000 0.00000 0.00001 0.00001 2.94355 R15 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R18 2.61426 0.00000 0.00000 -0.00001 -0.00001 2.61425 R19 2.63216 -0.00001 0.00000 -0.00003 -0.00003 2.63212 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63209 0.00001 0.00000 0.00003 0.00003 2.63212 R22 2.68445 -0.00001 0.00000 -0.00005 -0.00005 2.68440 R23 2.68433 0.00001 0.00000 0.00006 0.00006 2.68440 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A2 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A5 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A6 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A7 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A8 2.10602 0.00000 0.00000 0.00005 0.00005 2.10607 A9 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A10 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A11 1.73631 0.00000 0.00000 -0.00005 -0.00005 1.73626 A12 1.64396 0.00000 0.00000 -0.00003 -0.00003 1.64393 A13 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A14 2.10611 0.00000 0.00000 -0.00004 -0.00004 2.10607 A15 1.69847 0.00000 0.00000 0.00002 0.00002 1.69849 A16 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A17 1.73623 0.00000 0.00000 0.00003 0.00003 1.73626 A18 1.64392 0.00000 0.00000 0.00001 0.00001 1.64394 A19 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A20 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A21 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A22 1.83826 0.00000 0.00000 -0.00002 -0.00002 1.83825 A23 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A24 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A27 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A28 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A29 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A31 1.54617 0.00000 0.00000 -0.00012 -0.00012 1.54605 A32 1.86835 0.00000 0.00000 0.00003 0.00003 1.86838 A33 1.78474 0.00000 0.00000 0.00010 0.00010 1.78483 A34 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A35 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A36 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90156 A37 1.86842 0.00000 0.00000 -0.00003 -0.00003 1.86838 A38 1.54598 0.00000 0.00000 0.00007 0.00007 1.54605 A39 1.78489 0.00000 0.00000 -0.00006 -0.00006 1.78483 A40 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22089 A41 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A42 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A43 1.84718 0.00001 0.00000 0.00003 0.00003 1.84721 A44 1.84725 -0.00001 0.00000 -0.00004 -0.00004 1.84721 A45 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A46 1.91797 -0.00001 0.00000 -0.00002 -0.00002 1.91795 A47 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A48 1.91792 0.00001 0.00000 0.00003 0.00003 1.91795 A49 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91220 A50 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -2.89292 0.00000 0.00000 -0.00007 -0.00007 -2.89299 D3 2.89307 0.00000 0.00000 -0.00009 -0.00009 2.89298 D4 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D5 -2.98730 0.00000 0.00000 0.00006 0.00006 -2.98724 D6 0.58098 0.00000 0.00000 -0.00002 -0.00002 0.58096 D7 -1.15235 0.00000 0.00000 0.00000 0.00000 -1.15234 D8 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D9 -2.81011 0.00000 0.00000 -0.00008 -0.00008 -2.81018 D10 1.73975 0.00000 0.00000 -0.00006 -0.00006 1.73970 D11 2.98720 0.00000 0.00000 0.00005 0.00005 2.98724 D12 -0.58094 0.00000 0.00000 -0.00002 -0.00002 -0.58096 D13 1.15235 0.00000 0.00000 -0.00001 -0.00001 1.15235 D14 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D15 2.81025 0.00000 0.00000 -0.00006 -0.00006 2.81018 D16 -1.73965 0.00000 0.00000 -0.00005 -0.00005 -1.73970 D17 1.55774 0.00000 0.00000 0.00035 0.00035 1.55809 D18 -2.72576 0.00000 0.00000 0.00034 0.00034 -2.72542 D19 -0.55080 0.00000 0.00000 0.00032 0.00032 -0.55047 D20 -1.16956 0.00000 0.00000 0.00028 0.00028 -1.16928 D21 0.83013 0.00000 0.00000 0.00026 0.00026 0.83039 D22 3.00510 0.00000 0.00000 0.00025 0.00025 3.00534 D23 -2.96155 0.00000 0.00000 0.00035 0.00035 -2.96120 D24 -0.96186 0.00000 0.00000 0.00034 0.00034 -0.96152 D25 1.21310 0.00000 0.00000 0.00032 0.00032 1.21342 D26 -3.04010 0.00000 0.00000 0.00024 0.00024 -3.03986 D27 0.99625 0.00000 0.00000 0.00026 0.00026 0.99651 D28 -1.00168 0.00000 0.00000 0.00023 0.00023 -1.00145 D29 -0.92594 0.00000 0.00000 0.00022 0.00022 -0.92572 D30 3.11041 0.00000 0.00000 0.00025 0.00025 3.11066 D31 1.11248 0.00000 0.00000 0.00022 0.00022 1.11270 D32 1.11956 0.00000 0.00000 0.00019 0.00019 1.11975 D33 -1.12728 0.00000 0.00000 0.00022 0.00022 -1.12706 D34 -3.12520 0.00000 0.00000 0.00019 0.00019 -3.12502 D35 0.55015 0.00000 0.00000 0.00033 0.00033 0.55048 D36 2.72508 0.00000 0.00000 0.00035 0.00035 2.72543 D37 -1.55843 0.00000 0.00000 0.00035 0.00035 -1.55808 D38 -3.00560 0.00000 0.00000 0.00026 0.00026 -3.00534 D39 -0.83067 0.00000 0.00000 0.00028 0.00028 -0.83039 D40 1.16900 0.00000 0.00000 0.00028 0.00028 1.16928 D41 -1.21373 0.00000 0.00000 0.00031 0.00031 -1.21342 D42 0.96120 0.00000 0.00000 0.00033 0.00033 0.96153 D43 2.96087 0.00000 0.00000 0.00033 0.00033 2.96120 D44 -0.99678 0.00000 0.00000 0.00027 0.00027 -0.99651 D45 3.03961 0.00000 0.00000 0.00026 0.00026 3.03987 D46 1.00119 0.00000 0.00000 0.00026 0.00026 1.00145 D47 -3.11090 0.00000 0.00000 0.00025 0.00025 -3.11065 D48 0.92549 0.00000 0.00000 0.00024 0.00024 0.92572 D49 -1.11294 0.00000 0.00000 0.00024 0.00024 -1.11270 D50 1.12683 0.00000 0.00000 0.00023 0.00023 1.12706 D51 -1.11997 0.00000 0.00000 0.00022 0.00022 -1.11975 D52 3.12479 0.00000 0.00000 0.00023 0.00023 3.12502 D53 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D54 -2.16685 0.00000 0.00000 -0.00047 -0.00047 -2.16732 D55 2.09779 0.00000 0.00000 -0.00048 -0.00048 2.09731 D56 -2.09684 0.00000 0.00000 -0.00049 -0.00049 -2.09732 D57 2.01906 0.00000 0.00000 -0.00052 -0.00052 2.01855 D58 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D59 2.16779 0.00000 0.00000 -0.00047 -0.00047 2.16731 D60 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D61 -2.01804 0.00000 0.00000 -0.00051 -0.00051 -2.01855 D62 0.00029 0.00000 0.00000 -0.00030 -0.00030 0.00000 D63 1.77308 0.00000 0.00000 -0.00023 -0.00023 1.77285 D64 -1.91772 0.00000 0.00000 -0.00022 -0.00022 -1.91794 D65 -1.77268 0.00000 0.00000 -0.00017 -0.00017 -1.77285 D66 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D67 2.59249 0.00000 0.00000 -0.00010 -0.00010 2.59239 D68 1.91812 0.00000 0.00000 -0.00018 -0.00018 1.91794 D69 -2.59228 0.00000 0.00000 -0.00012 -0.00012 -2.59240 D70 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D71 2.16050 0.00000 0.00000 0.00015 0.00015 2.16065 D72 -2.47181 0.00000 0.00000 0.00007 0.00007 -2.47174 D73 0.18709 0.00000 0.00000 0.00008 0.00008 0.18717 D74 -2.16081 0.00000 0.00000 0.00015 0.00015 -2.16065 D75 -0.18726 0.00000 0.00000 0.00010 0.00010 -0.18717 D76 2.47163 0.00000 0.00000 0.00011 0.00011 2.47174 D77 -0.30141 0.00000 0.00000 -0.00002 -0.00002 -0.30144 D78 1.78325 0.00000 0.00000 0.00000 0.00000 1.78325 D79 -2.37604 0.00000 0.00000 0.00000 0.00000 -2.37604 D80 0.30149 0.00000 0.00000 -0.00005 -0.00005 0.30144 D81 -1.78321 0.00000 0.00000 -0.00004 -0.00004 -1.78325 D82 2.37608 0.00000 0.00000 -0.00005 -0.00005 2.37603 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000949 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-5.158804D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3828 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0871 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3828 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0889 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5146 -DE/DX = 0.0 ! ! R8 R(5,15) 2.3011 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5146 -DE/DX = 0.0 ! ! R11 R(7,17) 2.3009 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0987 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0983 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0987 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3928 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -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(2,1,3) 119.7622 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5412 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.1316 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.7621 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.5413 -DE/DX = 0.0 ! ! A6 A(4,2,7) 120.1303 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.0008 -DE/DX = 0.0 ! ! A8 A(1,5,9) 120.6661 -DE/DX = 0.0 ! ! A9 A(1,5,15) 97.316 -DE/DX = 0.0 ! ! A10 A(6,5,9) 115.9494 -DE/DX = 0.0 ! ! A11 A(6,5,15) 99.4834 -DE/DX = 0.0 ! ! A12 A(9,5,15) 94.1922 -DE/DX = 0.0 ! ! A13 A(2,7,8) 119.0 -DE/DX = 0.0 ! ! A14 A(2,7,12) 120.6714 -DE/DX = 0.0 ! ! A15 A(2,7,17) 97.3153 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.9482 -DE/DX = 0.0 ! ! A17 A(8,7,17) 99.4786 -DE/DX = 0.0 ! ! A18 A(12,7,17) 94.1899 -DE/DX = 0.0 ! ! A19 A(5,9,10) 108.0562 -DE/DX = 0.0 ! ! A20 A(5,9,11) 110.1661 -DE/DX = 0.0 ! ! A21 A(5,9,12) 112.8259 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3248 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1835 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9625 -DE/DX = 0.0 ! ! A25 A(7,12,9) 112.8252 -DE/DX = 0.0 ! ! A26 A(7,12,13) 110.1637 -DE/DX = 0.0 ! ! A27 A(7,12,14) 108.0599 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9627 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1842 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3235 -DE/DX = 0.0 ! ! A31 A(5,15,16) 88.5888 -DE/DX = 0.0 ! ! A32 A(5,15,17) 107.0487 -DE/DX = 0.0 ! ! A33 A(5,15,19) 102.2579 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2469 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4609 -DE/DX = 0.0 ! ! A36 A(17,15,19) 108.9523 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.0523 -DE/DX = 0.0 ! ! A38 A(7,17,18) 88.5783 -DE/DX = 0.0 ! ! A39 A(7,17,20) 102.2669 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2478 -DE/DX = 0.0 ! ! A41 A(15,17,20) 108.9495 -DE/DX = 0.0 ! ! A42 A(18,17,20) 116.4626 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.8355 -DE/DX = 0.0 ! ! A44 A(17,20,21) 105.8398 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2922 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8916 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5601 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8887 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5628 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5833 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0013 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -165.7521 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 165.7606 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 0.0072 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -171.1598 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 33.2875 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) -66.0246 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -5.4546 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) -161.0073 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) 99.6805 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 171.1537 -DE/DX = 0.0 ! ! D12 D(1,2,7,12) -33.2853 -DE/DX = 0.0 ! ! D13 D(1,2,7,17) 66.0249 -DE/DX = 0.0 ! ! D14 D(4,2,7,8) 5.4542 -DE/DX = 0.0 ! ! D15 D(4,2,7,12) 161.0152 -DE/DX = 0.0 ! ! D16 D(4,2,7,17) -99.6746 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 89.2518 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -156.1746 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -31.5583 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -67.0106 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 47.563 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 172.1794 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -169.6842 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -55.1106 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 69.5057 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -174.185 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 57.0808 -DE/DX = 0.0 ! ! D28 D(1,5,15,19) -57.392 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) -53.0524 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 178.2133 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) 63.7406 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 64.146 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -64.5882 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) -179.061 -DE/DX = 0.0 ! ! D35 D(2,7,12,9) 31.5214 -DE/DX = 0.0 ! ! D36 D(2,7,12,13) 156.1356 -DE/DX = 0.0 ! ! D37 D(2,7,12,14) -89.2917 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -172.2082 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -47.5939 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 66.9788 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -69.5414 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 55.0729 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 169.6456 -DE/DX = 0.0 ! ! D44 D(2,7,17,15) -57.1113 -DE/DX = 0.0 ! ! D45 D(2,7,17,18) 174.1568 -DE/DX = 0.0 ! ! D46 D(2,7,17,20) 57.3637 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -178.2416 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) 53.0265 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) -63.7666 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 64.5625 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -64.1694 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) 179.0375 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0251 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) -124.1513 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) 120.1947 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -120.1399 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 115.6837 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0297 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 124.205 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0286 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -115.6253 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) 0.0168 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) 101.5902 -DE/DX = 0.0 ! ! D64 D(5,15,17,20) -109.8773 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) -101.5672 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0061 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 148.5387 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) 109.9002 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -148.5265 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0061 -DE/DX = 0.0 ! ! D71 D(5,15,19,21) 123.7876 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -141.6245 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 10.7192 -DE/DX = 0.0 ! ! D74 D(7,17,20,21) -123.8051 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -10.7295 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 141.614 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -17.2698 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 102.1726 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -136.1368 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 17.2741 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -102.1702 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 136.1394 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C9H12O2|ST3515|23- Jan-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-1.9204128694,0.3543864514,0.07 66162085|C,-1.9203050751,1.7658188756,0.0765277274|H,-2.3872404832,-0. 1851528548,0.8968037455|H,-2.3870311321,2.3055305479,0.8966587721|C,-1 .5977733925,-0.3063870186,-1.0944262396|H,-1.7352033417,-1.3853318234, -1.1468712449|C,-1.5977111531,2.4264013615,-1.0946401445|H,-1.73508329 96,3.5053490043,-1.1472199636|C,-0.589876728,0.2810849983,-2.060409946 8|H,0.4073960084,-0.0797503865,-1.7732835727|H,-0.7608194142,-0.112112 846,-3.0715857009|C,-0.5900790962,1.8387420555,-2.060786709|H,-0.76163 00637,2.2314106211,-3.0720709828|H,0.4072426662,2.1999883868,-1.774354 0978|C,-3.4221519751,0.3683927598,-2.3238285375|H,-3.094173154,-0.2859 843863,-3.1198527691|C,-3.4222074197,1.7517978404,-2.3236008136|H,-3.0 943699249,2.406475445,-3.1194363014|O,-4.4860277165,-0.0841567915,-1.5 469923967|O,-4.4860288772,2.2039320045,-1.546509356|C,-5.2842591176,1. 059868425,-1.2786780893|H,-6.1731669352,1.0600492626,-1.9342865556|H,- 5.5825137258,1.0596255173,-0.2265650318||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-500.4905865|RMSD=2.621e-009|RMSF=4.776e-006|ZeroPoint=0.1934 437|Thermal=0.2029315|Dipole=0.0623322,0.0001743,-0.4248838|DipoleDeri v=-0.1498064,0.2064976,-0.1192365,-0.0338469,-0.0099352,-0.0164787,-0. 1842464,-0.0268542,-0.0444192,-0.149806,-0.2064955,-0.1192722,0.033854 4,-0.009854,0.0164658,-0.1843099,0.026841,-0.044472,0.0593098,-0.05158 26,0.121446,-0.0195469,0.0108465,0.06313,0.0560092,0.0593912,-0.046207 3,0.0593345,0.051581,0.1214443,0.0195452,0.0108145,-0.0631493,0.055996 3,-0.0594071,-0.0461833,0.1646928,-0.1541365,-0.0429186,-0.0078916,0.1 160763,0.01648,0.0363814,-0.0083016,0.0083179,0.027613,0.0108926,0.027 3085,-0.0154833,-0.1377406,0.0017257,0.0340498,0.016811,0.0400966,0.16 46187,0.1540909,-0.042921,0.0079297,0.1160838,-0.0164614,0.03636,0.008 1667,0.0083747,0.0276256,-0.010873,0.0273056,0.015478,-0.1377618,-0.00 17066,0.034046,-0.0167633,0.0400842,0.0994054,-0.0056905,0.0604313,-0. 0074258,-0.0026543,0.0128837,-0.0213802,0.1019362,0.186114,-0.2008211, 0.1147217,-0.0052694,0.0145551,0.0250618,0.0148828,-0.0049241,-0.00557 43,0.0199846,0.0311661,-0.0380345,-0.0637123,-0.0060328,-0.0196441,-0. 0601881,0.0401787,-0.1070666,-0.1492403,0.0994224,0.0057055,0.0604749, 0.0074039,-0.0026747,-0.0128333,-0.0213244,-0.1018682,0.1861179,0.0311 548,0.0380909,-0.0638746,0.0061191,-0.0195947,0.0601135,0.0400852,0.10 70226,-0.1493179,-0.2007942,-0.1147406,-0.0051656,-0.014657,0.0250182, -0.0148478,-0.0047956,0.0056162,0.0200412,0.7230781,0.2550698,-0.01500 1,0.5375431,0.1342843,0.0452841,-0.4148054,-0.0984146,0.0772734,0.0036 017,-0.0387995,0.0188625,0.0000242,0.061725,-0.0384513,0.0292918,-0.09 56457,-0.0344959,0.7230846,-0.2549239,-0.0151596,-0.5372969,0.1342393, -0.0452352,-0.4150324,0.0984345,0.0773039,0.003615,0.0387763,0.0189073 ,-0.0000242,0.0616822,0.0385137,0.0292788,0.095676,-0.0344774,-1.23959 77,-0.0274038,0.0569586,-0.0321454,-0.5101417,-0.0647561,0.5847822,0.1 052231,-0.1915884,-1.2396468,0.0272197,0.0571439,0.0318022,-0.5101312, 0.0645934,0.5848172,-0.1052734,-0.1916651,1.3271009,0.0000275,-0.00295 48,0.0000554,0.6170443,-0.0000374,-0.2261256,-0.0000072,0.4946866,-0.3 090774,0.0000113,-0.0793637,0.0000624,0.0166611,0.0000363,-0.1984488,0 .0000192,-0.092779,-0.0552739,-0.0000045,0.0045664,-0.0000221,0.030595 2,0.0000362,0.1141164,0.0000384,-0.1335493|Polar=113.2396369,0.0005751 ,96.1868543,2.2813791,-0.0010893,95.3359506|PG=C01 [X(C9H12O2)]|NImag= 1||0.23433242,0.04381448,0.65085534,-0.21284603,-0.00519740,0.64380652 ,-0.07120817,0.02159924,0.03179952,0.23428898,-0.02163538,-0.30418476, 0.02861058,-0.04379587,0.65087163,0.03179790,-0.02859182,-0.10799568,- 0.21280441,0.00522970,0.64382690,-0.08907817,-0.06772925,0.10065405,0. 00136701,0.00455266,0.00000950,0.08524090,-0.06310221,-0.12675097,0.10 225428,-0.01419432,-0.01137759,0.02626274,0.06684297,0.13226390,0.0972 4594,0.10050662,-0.21304452,-0.00105787,-0.00021706,0.00356606,-0.1100 1009,-0.11097985,0.22283383,0.00136823,-0.00455310,0.00000622,-0.08905 563,0.06773298,0.10063052,-0.00222797,0.00035281,-0.00180129,0.0852155 3,0.01419215,-0.01138164,-0.02626123,0.06310524,-0.12679699,-0.1022829 6,-0.00035247,0.00126504,0.00028700,-0.06684751,0.13231316,-0.00105980 ,0.00022000,0.00356958,0.09721969,-0.10053490,-0.21302416,-0.00180114, -0.00028686,-0.00017363,-0.10998140,0.11100931,0.22281382,-0.08474638, 0.04138093,0.10292685,0.00223783,-0.01192744,0.00323863,0.00067444,0.0 0941028,0.01498285,0.00564595,-0.00065270,0.00293434,0.25090173,0.0268 0909,-0.17311172,-0.13324170,0.00795775,-0.03520790,-0.02560450,-0.003 92501,0.01075545,0.01494908,0.00051059,-0.00562859,0.00074979,0.054772 94,0.66702200,0.08219266,-0.07634975,-0.28631475,-0.01274402,-0.069187 50,0.02379714,0.00770046,-0.01278462,-0.01427031,0.00261865,0.00225907 ,0.00305956,-0.21525849,0.13436084,0.48517751,0.00291222,0.00559783,0. 00021025,0.00664667,0.00190971,0.00172824,-0.00358782,0.00073515,-0.00 191659,0.00032341,0.00002907,0.00014803,-0.04268240,-0.03657535,0.0084 9239,0.04104126,-0.00222280,-0.01153563,0.00225953,-0.00063157,0.00061 370,-0.00325624,0.00113565,0.00085886,0.00014072,-0.00014488,-0.000645 24,0.00010440,-0.04054123,-0.32769406,-0.01777631,0.04310310,0.3464378 4,-0.00289203,-0.03096374,0.00325871,0.00471032,-0.00073726,-0.0044079 8,-0.00245402,0.00072217,0.00013687,0.00011997,-0.00175407,0.00017646, 0.00862827,-0.01097646,-0.05133461,-0.01062809,0.01799064,0.05144507,0 .00223605,0.01193725,0.00324365,-0.08473481,-0.04136972,0.10293178,0.0 0564677,0.00065083,0.00293503,0.00067383,-0.00940679,0.01498123,-0.009 26353,0.00183262,-0.01444311,-0.00002139,-0.00021436,0.00069184,0.2508 1993,-0.00796061,-0.03519437,0.02561232,-0.02679311,-0.17307360,0.1332 1569,-0.00051195,-0.00562854,-0.00074914,0.00392690,0.01075536,-0.0149 5385,-0.00183538,-0.00522240,0.00705565,0.00192212,0.00045442,0.000720 70,-0.05477889,0.66698455,-0.01273533,0.06919000,0.02377955,0.08219058 ,0.07633181,-0.28635405,0.00261768,-0.00225855,0.00305975,0.00769780,0 .01278173,-0.01427383,-0.01443320,-0.00705995,-0.04412201,0.00101900,0 .00011639,-0.00074395,-0.21524590,-0.13435385,0.48529663,0.00664710,-0 .00190994,0.00172741,0.00291090,-0.00559567,0.00021201,0.00032343,-0.0 0002869,0.00014809,-0.00358797,-0.00073518,-0.00191621,-0.00002127,-0. 00192232,0.00101843,-0.00030412,0.00020457,-0.00031944,-0.04267320,0.0 3656112,0.00848498,0.04103650,0.00063227,0.00061433,0.00325515,0.00222 076,-0.01153194,-0.00225735,0.00014482,-0.00064496,-0.00010425,-0.0011 3572,0.00085895,-0.00014063,0.00021467,0.00045432,-0.00011663,-0.00020 459,0.00000571,-0.00012448,0.04052525,-0.32768788,0.01780664,-0.043085 14,0.34643304,0.00470894,0.00073610,-0.00440923,-0.00288941,0.03096715 ,0.00325522,0.00012023,0.00175423,0.00017628,-0.00245329,-0.00072180,0 .00013730,0.00069216,-0.00072049,-0.00074410,-0.00031933,0.00012445,0. 00004877,0.00862166,0.01100977,-0.05134411,-0.01061961,-0.01802326,0.0 5145545,-0.00340208,-0.00469530,0.00406498,-0.00023651,0.00120413,-0.0 0373683,0.00478822,-0.00084678,-0.00008089,-0.00083011,-0.00021582,-0. 00065900,-0.11748688,-0.03419630,0.06878210,-0.00075793,0.00082271,0.0 0066978,0.00273667,0.02173874,0.00094338,-0.00312682,0.00108747,0.0028 2681,0.52304383,0.00953845,0.01843233,-0.00196572,0.00058725,-0.004581 90,0.00483557,-0.00103643,-0.00088535,-0.00376230,-0.00072102,-0.00027 100,0.00036669,-0.03136529,-0.10804253,0.01821958,-0.02259809,-0.00828 277,0.01942062,0.01094349,-0.01671499,-0.01072749,-0.00208276,0.000686 53,-0.00161259,-0.02503356,0.45862685,0.02245665,0.00356539,-0.0259011 5,-0.00258515,0.00699712,-0.00383894,0.00480933,-0.00327931,-0.0011930 0,-0.00035458,0.00036140,0.00004941,0.05889774,0.02642952,-0.12066060, -0.00039451,-0.00179011,0.00255189,-0.00359465,-0.02060657,0.00709209, 0.00391395,-0.00115133,-0.00142750,0.03002694,0.03418652,0.55338362,0. 00087813,-0.00360092,-0.00232886,0.00032805,0.00226761,-0.00103957,0.0 0058862,-0.00012231,0.00032138,-0.00012964,0.00000409,-0.00004184,-0.0 2243839,0.00498805,0.00134821,0.00034655,-0.00047863,0.00015741,0.0005 8777,-0.00048032,0.00131610,-0.00013741,-0.00007460,-0.00011119,-0.255 14287,0.07676285,-0.06630234,0.27863634,-0.00053110,-0.00148167,-0.000 95877,-0.00032149,0.00097621,-0.00100210,0.00049953,-0.00008401,0.0001 1718,0.00001109,0.00005758,-0.00010490,-0.01120811,0.00527591,-0.00166 434,0.00062614,0.00011095,-0.00026108,-0.00112044,-0.00323990,0.002742 90,0.00150124,-0.00017585,-0.00045102,0.07197330,-0.06999411,0.0208525 0,-0.07669514,0.08326170,0.00075795,0.00231190,0.00115845,-0.00014600, -0.00054526,0.00100543,-0.00097346,0.00018697,-0.00033235,0.00009542,- 0.00002036,0.00004415,0.02262712,-0.00714793,0.00179212,-0.00066084,0. 00003079,0.00057158,0.00007327,-0.00041848,-0.00116107,0.00011849,-0.0 0001415,0.00012832,-0.06288938,0.02120881,-0.06753749,0.06814625,-0.02 427453,0.07142266,-0.00140486,-0.00302812,0.00282744,0.00015081,-0.000 22791,-0.00018897,-0.00074747,0.00064698,0.00091838,0.00001388,0.00003 964,-0.00004073,0.00130013,0.01014512,0.02363433,0.00048252,0.00000493 ,-0.00103423,-0.00020237,0.00074776,-0.00002353,-0.00015043,0.00010443 ,0.00002013,-0.05604617,-0.01477185,-0.04191812,-0.00547469,-0.0106400 9,-0.03002402,0.06206780,-0.00233390,0.00076292,0.00184291,0.00008064, -0.00101657,0.00065043,-0.00048174,0.00029905,0.00030798,0.00011535,0. 00012103,-0.00001433,0.00430842,0.00626387,0.01044825,0.00055253,0.000 40302,-0.00035028,-0.00179001,-0.00324721,0.00051613,0.00061416,-0.000 56908,-0.00089259,-0.01520740,-0.08105381,-0.08097219,0.00128993,0.003 73861,0.00929239,0.01737873,0.08839245,0.00182495,0.00374004,-0.002353 73,-0.00027953,0.00109382,0.00049645,0.00118970,-0.00080359,-0.0005062 4,-0.00011310,-0.00012107,-0.00005645,-0.00158620,-0.00793571,-0.01975 199,0.00032847,0.00041507,0.00061254,0.00066534,-0.00009619,0.00066274 ,-0.00028513,-0.00003255,-0.00021719,-0.04001957,-0.08229946,-0.262215 54,-0.00322979,-0.00306403,-0.00973212,0.04194375,0.08645053,0.2866362 7,-0.00023765,-0.00120806,-0.00373793,-0.00338872,0.00469689,0.0040556 8,-0.00083106,0.00021604,-0.00065935,0.00479010,0.00084707,-0.00008072 ,0.00274246,-0.02174972,0.00095187,-0.00312977,-0.00108838,0.00282869, -0.11745325,0.03420157,0.06876999,-0.00076112,-0.00082233,0.00066889,- 0.07261669,-0.00425000,0.00170691,0.00158038,0.02678873,0.00041218,-0. 00086029,-0.00524274,-0.00040172,0.52309523,-0.00058624,-0.00458278,-0 .00483569,-0.00953314,0.01842962,0.00196027,0.00072118,-0.00027125,-0. 00036656,0.00103658,-0.00088460,0.00376176,-0.01094963,-0.01670888,0.0 1073010,0.00208236,0.00068750,0.00161216,0.03137416,-0.10805356,-0.018 23721,0.02259638,-0.00828743,-0.01942301,0.00428172,-0.16117440,-0.002 84030,-0.00191815,-0.01571869,-0.00181329,0.00044039,-0.01171127,0.002 38892,0.02505562,0.45861572,-0.00258548,-0.00699249,-0.00383391,0.0224 5007,-0.00357933,-0.02590070,-0.00035415,-0.00036135,0.00004998,0.0048 0832,0.00327843,-0.00119325,-0.00359653,0.02059711,0.00707643,0.003909 51,0.00114911,-0.00142549,0.05889072,-0.02643981,-0.12068696,-0.000398 20,0.00179295,0.00255686,0.00169775,0.00288704,-0.08131625,-0.00008398 ,0.00795818,-0.00011948,0.00181182,-0.02667609,0.00277818,0.03003432,- 0.03413685,0.55333550,0.00015093,0.00022845,-0.00018822,-0.00140454,0. 00302533,0.00282660,0.00001392,-0.00003962,-0.00004075,-0.00074747,-0. 00064642,0.00091811,-0.00020113,-0.00074611,-0.00002359,-0.00015047,-0 .00010418,0.00001964,0.00131175,-0.01012968,0.02363053,0.00048195,-0.0 0000484,-0.00103362,-0.00086260,-0.00043347,0.00180630,0.00027057,0.00 062676,0.00033123,0.00139093,0.00028934,0.00027410,-0.05609097,0.01479 437,-0.04204614,0.06212508,-0.00008130,-0.00101786,-0.00064981,0.00233 318,0.00076256,-0.00184361,-0.00011535,0.00012104,0.00001420,0.0004820 4,0.00029913,-0.00030784,0.00178913,-0.00324054,-0.00051230,-0.0006130 7,-0.00056844,0.00089142,-0.00431723,0.00626146,-0.01044788,-0.0005519 7,0.00040218,0.00035114,0.00526690,-0.01169874,0.02667864,-0.00017443, -0.00399996,0.00060299,-0.00028842,0.00146263,0.00020809,0.01523245,-0 .08096700,0.08085552,-0.01741173,0.08829635,-0.00027999,-0.00109212,0. 00049776,0.00182179,-0.00374382,-0.00235355,-0.00011283,0.00012104,-0. 00005639,0.00119044,0.00080355,-0.00050630,0.00066591,0.00009903,0.000 66197,-0.00028483,0.00003310,-0.00021786,-0.00158977,0.00792753,-0.019 76370,0.00032921,-0.00041508,0.00061232,-0.00040227,-0.00238110,0.0027 6466,0.00069261,-0.00003056,0.00046571,0.00027444,-0.00020784,0.002343 78,-0.04015099,0.08218823,-0.26223756,0.04208297,-0.08632902,0.2866625 8,0.00032767,-0.00226576,-0.00103855,0.00087584,0.00359873,-0.00232847 ,-0.00012944,-0.00000406,-0.00004183,0.00058830,0.00012200,0.00032156, 0.00058826,0.00048216,0.00131525,-0.00013682,0.00007483,-0.00011138,-0 .02242591,-0.00499437,0.00135644,0.00034778,0.00047883,0.00015694,0.00 158885,0.00192396,-0.00008468,0.00274540,0.00084730,0.00039833,0.00026 916,0.00017451,0.00069237,-0.25517421,-0.07685563,-0.06616034,-0.00549 431,-0.00129869,-0.00323293,0.27866844,0.00032098,0.00097694,0.0010013 6,0.00053190,-0.00148371,0.00095887,-0.00001108,0.00005764,0.00010493, -0.00049963,-0.00008388,-0.00011726,0.00112311,-0.00324676,-0.00274392 ,-0.00150255,-0.00017628,0.00045194,0.01121315,0.00528116,0.00165889,- 0.00062576,0.00011211,0.00026192,-0.02679026,-0.01572712,-0.00792767,- 0.00084735,0.00125303,0.00012572,-0.00062441,-0.00399417,0.00003169,-0 .07206747,-0.07005500,-0.02083662,0.01062370,0.00373810,0.00305161,0.0 7679619,0.08332788,-0.00014625,0.00054807,0.00100621,0.00075480,-0.002 31422,0.00115939,0.00009574,0.00002028,0.00004427,-0.00097351,-0.00018 683,-0.00033287,0.00007399,0.00042024,-0.00116181,0.00011971,0.0000142 2,0.00012841,0.02263269,0.00715681,0.00177761,-0.00066118,-0.00003062, 0.00057256,0.00042393,0.00182443,-0.00011716,0.00039883,-0.00012394,0. 00187598,0.00033147,-0.00059996,0.00046425,-0.06275378,-0.02119117,-0. 06744959,-0.03002901,-0.00930618,-0.00971377,0.06799925,0.02424365,0.0 7132819,0.00076776,-0.03104284,-0.03096065,0.00403689,0.02851674,-0.00 949216,-0.00167119,-0.00054881,0.00013681,-0.00090128,0.00059299,-0.00 050933,0.02872294,-0.00620721,0.04698668,-0.00129685,-0.00065184,-0.00 071371,0.00870065,-0.00450480,0.02202585,-0.00122089,0.00036803,-0.000 64081,-0.01771415,0.00206387,-0.00312442,-0.00106288,-0.00116022,0.000 33998,-0.00014193,0.00005247,-0.00209445,-0.00291585,0.00012325,-0.001 41141,-0.00009813,0.00010210,-0.00062553,-0.00044550,0.00058278,0.0002 6906,0.29998226,-0.00514847,0.04104294,0.03302741,-0.00903018,-0.04485 121,0.02471819,0.00262581,0.00023116,0.00163122,0.00236215,-0.00014597 ,0.00174573,-0.03747489,-0.00984571,-0.05549794,0.00803664,-0.00175444 ,0.00439962,-0.03082983,-0.00439697,-0.05297094,0.00211741,0.00017841, 0.00074731,0.00553716,0.00067813,0.00330968,0.00141642,0.00078250,-0.0 0098062,-0.00011114,-0.00012058,-0.00027561,0.00587061,0.00050673,0.00 325985,-0.00040432,0.00007941,0.00070616,0.00243180,-0.00094742,-0.000 82681,-0.00124727,0.69116636,-0.00292274,-0.02918087,-0.02883068,-0.00 182766,0.01823086,-0.01696241,-0.00165555,0.00031456,-0.00140386,-0.00 088171,0.00033090,-0.00052044,0.02555628,-0.00465931,0.02421359,-0.001 81274,0.00016866,-0.00057185,0.00944651,-0.00087907,0.01556856,-0.0011 9744,-0.00025417,-0.00040130,-0.00213232,-0.00075775,-0.00105279,0.000 75955,0.00032815,-0.00030762,0.00287255,0.00042534,-0.00025076,-0.0017 7767,-0.00075003,-0.00135103,-0.00038009,0.00039947,-0.00009126,-0.000 84304,0.00043746,0.00012493,-0.24432854,0.18442115,0.40864229,-0.00091 156,0.00408007,0.00389156,-0.00185655,-0.00581634,0.00133718,0.0002113 1,0.00017305,0.00005653,0.00026016,-0.00001130,0.00021139,-0.00648612, -0.00159229,-0.01183910,0.00040364,0.00028951,0.00014036,-0.00257347,0 .00031894,-0.00626683,0.00017759,0.00003713,0.00022347,0.00073670,-0.0 0069850,-0.00276457,0.00054681,0.00035583,0.00055122,-0.00042134,0.000 36328,0.00148818,0.00076797,-0.00028408,0.00035945,-0.00019456,-0.0000 1838,0.00003120,0.00011932,0.00012623,-0.00008185,-0.05168633,0.036989 12,0.07340127,0.07277605,0.00061002,-0.00153837,-0.00144391,0.00033283 ,0.00168293,0.00003235,-0.00006201,-0.00001379,0.00001902,-0.00011027, -0.00000999,-0.00007686,0.00310851,0.00173007,0.00423290,-0.00027692,0 .00008492,0.00004631,0.00107090,-0.00055309,0.00164831,-0.00026612,-0. 00005878,-0.00015370,-0.00023595,-0.00008573,0.00015692,-0.00011648,-0 .00006395,0.00013767,-0.00040301,0.00011228,-0.00008654,-0.00030701,-0 .00010722,-0.00021084,-0.00005822,-0.00009204,0.00005236,-0.00010106,0 .00005764,0.00013068,0.04907158,-0.17048471,-0.14424776,-0.05508982,0. 17002476,-0.00084892,0.00458041,0.00416016,-0.00158862,-0.00507618,0.0 0128184,0.00034414,0.00006679,0.00014230,0.00019999,0.00002455,0.00018 722,-0.00696997,-0.00118356,-0.01237435,0.00029531,0.00059449,0.000013 62,-0.00180124,0.00038330,-0.00517757,0.00006528,0.00001533,0.00011609 ,0.00169299,-0.00035447,0.00029378,0.00031530,0.00026814,0.00038457,-0 .00056915,0.00005813,0.00091630,0.00052698,-0.00041231,0.00030320,-0.0 0002140,-0.00000815,0.00023156,0.00016763,0.00002190,0.00003515,0.0898 7697,-0.15385013,-0.19549230,-0.08492733,0.14754041,0.20655504,0.00403 149,-0.02851990,-0.00949205,0.00076846,0.03104531,-0.03097438,-0.00090 220,-0.00059317,-0.00050954,-0.00167045,0.00054931,0.00013719,0.008697 04,0.00450213,0.02202908,-0.00121969,-0.00036816,-0.00063991,0.0287421 9,0.00621078,0.04698899,-0.00129916,0.00065094,-0.00071480,-0.00291356 ,-0.00012212,-0.00141160,-0.00044574,-0.00058294,0.00026862,-0.0000974 4,-0.00010250,-0.00062574,-0.01772385,-0.00206492,-0.00311769,-0.00014 586,-0.00005280,-0.00209641,-0.00106330,0.00116170,0.00033968,-0.05810 096,0.05260744,-0.00307655,0.00321241,0.01000169,-0.00292733,0.2999777 0,0.00902846,-0.04485445,-0.02470795,0.00515085,0.04103817,-0.03303445 ,-0.00236356,-0.00014577,-0.00174654,-0.00262411,0.00023149,-0.0016299 8,0.03081396,-0.00439380,0.05297288,-0.00211636,0.00017809,-0.00074695 ,0.03749118,-0.00984877,0.05549137,-0.00804119,-0.00175522,-0.00440092 ,-0.00586998,0.00050731,-0.00326178,-0.00243214,-0.00094767,0.00082606 ,0.00040512,0.00007924,-0.00070600,-0.00553494,0.00068064,-0.00330796, 0.00011135,-0.00011873,0.00027701,-0.00141573,0.00078191,0.00098133,-0 .05257536,-0.34535982,-0.02220882,0.00880061,-0.00642052,0.01001097,0. 00125490,0.69127858,-0.00182951,-0.01823824,-0.01696609,-0.00292435,0. 02918575,-0.02884490,-0.00088285,-0.00033054,-0.00052132,-0.00165535,- 0.00031473,-0.00140367,0.00944651,0.00088016,0.01558040,-0.00119773,0. 00025397,-0.00040156,0.02556601,0.00465943,0.02421592,-0.00181403,-0.0 0016776,-0.00057227,-0.00177838,0.00075055,-0.00135447,-0.00084377,-0. 00043782,0.00012474,-0.00037893,-0.00039894,-0.00009084,-0.00213145,0. 00076019,-0.00105609,0.00287670,-0.00042710,-0.00025096,0.00075919,-0. 00032841,-0.00030711,-0.00309111,0.02211340,-0.07976783,0.00118395,-0. 02100292,0.00787362,-0.24431732,-0.18432357,0.40859099,-0.00185580,0.0 0581829,0.00133802,-0.00091186,-0.00408141,0.00389372,0.00026041,0.000 01124,0.00021147,0.00021106,-0.00017314,0.00005651,-0.00257447,-0.0003 1868,-0.00626846,0.00017751,-0.00003709,0.00022340,-0.00649595,0.00159 434,-0.01184458,0.00040408,-0.00028951,0.00013999,0.00076884,0.0002837 1,0.00035926,0.00011945,-0.00012651,-0.00008195,-0.00019429,0.00001791 ,0.00003130,0.00073495,0.00069800,-0.00276843,-0.00042088,-0.00036213, 0.00149026,0.00054713,-0.00035557,0.00055101,0.00321334,-0.00880340,0. 00118195,-0.00130252,0.00027960,-0.00098793,-0.05165736,-0.03698459,0. 07336243,0.07275472,-0.00033171,0.00168176,-0.00003246,-0.00061005,-0. 00153736,0.00144319,0.00011033,-0.00001000,0.00007690,0.00006176,-0.00 001375,-0.00001917,-0.00107086,-0.00055308,-0.00164766,0.00026614,-0.0 0005873,0.00015371,-0.00310947,0.00173129,-0.00423041,0.00027657,0.000 08540,-0.00004694,0.00030684,-0.00010728,0.00021057,0.00010118,0.00005 776,-0.00013061,0.00005825,-0.00009174,-0.00005219,0.00023545,-0.00008 645,-0.00015618,0.00040398,0.00011179,0.00008560,0.00011626,-0.0000636 5,-0.00013823,-0.00999892,-0.00642816,0.02099746,-0.00027974,-0.000146 93,-0.00082563,-0.04907542,-0.17059262,0.14426952,0.05509627,0.1701336 2,-0.00158829,0.00507971,0.00128300,-0.00084955,-0.00458360,0.00416389 ,0.00020027,-0.00002462,0.00018735,0.00034428,-0.00006682,0.00014237,- 0.00180058,-0.00038372,-0.00518068,0.00006524,-0.00001527,0.00011601,- 0.00698112,0.00118529,-0.01238300,0.00029559,-0.00059493,0.00001368,0. 00052650,0.00041174,0.00030383,0.00016763,-0.00002189,0.00003505,-0.00 002156,0.00000778,0.00023111,0.00169551,0.00035445,0.00029419,-0.00056 793,-0.00005733,0.00091779,0.00031581,-0.00026838,0.00038469,-0.002929 95,-0.01001729,0.00787865,-0.00098796,0.00082576,-0.00074139,0.0898347 6,0.15387411,-0.19539840,-0.08487800,-0.14756400,0.20646828,-0.0023730 0,0.00709582,0.00804167,0.00109610,-0.00506732,-0.00110468,0.00020573, -0.00007896,-0.00043580,0.00000282,-0.00045192,-0.00019056,-0.01335777 ,-0.00411863,-0.00339489,0.00068217,0.00051879,0.00052777,-0.00009652, 0.00067602,-0.00289707,-0.00003696,-0.00032886,0.00000752,-0.00242781, 0.00161620,-0.00203475,-0.00185015,-0.00094137,0.00103918,0.00009740,- 0.00020904,0.00042086,0.00054018,0.00080799,0.00024427,0.00017816,-0.0 0019197,0.00008348,-0.00002514,-0.00020161,-0.00028240,-0.14229153,-0. 07044527,0.09241896,-0.01634278,-0.00597528,0.00718523,-0.03145403,-0. 02201080,0.03145957,0.00469175,-0.00066624,0.00099615,0.33982106,0.000 90258,-0.00240534,-0.00253299,0.00201318,0.00351255,-0.00149747,-0.000 46727,0.00011762,-0.00066439,-0.00019111,0.00004397,-0.00005780,0.0043 3030,0.00165923,0.00282911,-0.00141714,0.00084512,-0.00060274,0.002073 28,0.00010755,0.00460081,-0.00014595,0.00031094,-0.00006709,0.00049609 ,-0.00037399,-0.00073523,0.00009968,0.00019416,0.00045996,0.00018153,0 .00025296,0.00090054,-0.00054485,-0.00021689,-0.00038669,0.00004643,0. 00000931,-0.00011620,-0.00038548,0.00019225,0.00014463,-0.03266500,-0. 10782790,0.01913908,0.01607291,0.01138688,-0.00542539,-0.02258843,-0.0 4235022,0.01396842,0.00007620,-0.00395569,-0.00266958,-0.01825299,0.35 300214,-0.00220314,0.00520958,0.00092582,0.00161141,-0.00132835,0.0065 9716,0.00023564,-0.00069588,0.00125164,0.00035431,0.00018677,0.0002872 9,-0.00277986,-0.00065648,-0.00266126,0.00055758,-0.00057789,-0.000000 97,-0.00369097,-0.00141111,-0.00326904,0.00022443,-0.00004574,-0.00004 477,-0.00027427,0.00003815,0.00064002,0.00036221,0.00013087,-0.0001625 1,-0.00028069,0.00001345,-0.00029414,0.00050552,0.00037246,0.00015623, -0.00005172,0.00003851,0.00001318,0.00035742,-0.00013201,0.00007671,0. 07798043,0.04030549,-0.09840419,0.01845175,0.01088852,-0.00806572,0.03 783094,0.02946289,-0.01160831,0.00028454,0.00047284,0.00148685,-0.1542 3172,-0.04166486,0.16601150,0.00110242,0.00506160,-0.00110481,-0.00237 463,-0.00709331,0.00804149,0.00000253,0.00045193,-0.00019090,0.0002052 8,0.00007915,-0.00043581,-0.00009361,-0.00067666,-0.00289150,-0.000037 09,0.00032900,0.00000727,-0.01335637,0.00411865,-0.00338929,0.00068181 ,-0.00051890,0.00052735,0.00053976,-0.00080809,0.00024492,-0.00002485, 0.00020146,-0.00028242,0.00017752,0.00019236,0.00008334,-0.00242883,-0 .00161851,-0.00203180,0.00009710,0.00020928,0.00042052,-0.00184980,0.0 0094173,0.00103901,-0.03146450,0.02200802,0.03147141,0.00469350,0.0006 6834,0.00099835,-0.14232437,0.07041500,0.09247296,-0.01634105,0.005968 94,0.00718934,0.02266226,-0.00967854,-0.00839973,0.33990226,-0.0020144 0,0.00351245,0.00149411,-0.00090226,-0.00240365,0.00253394,0.00019127, 0.00004401,0.00005793,0.00046708,0.00011771,0.00066395,-0.00207103,0.0 0010739,-0.00460038,0.00014557,0.00031098,0.00006683,-0.00433171,0.001 65912,-0.00282437,0.00141691,0.00084460,0.00060223,0.00054492,-0.00021 683,0.00038674,0.00038559,0.00019247,-0.00014451,-0.00004655,0.0000097 8,0.00011640,-0.00049771,-0.00037473,0.00073566,-0.00018266,0.00025260 ,-0.00090144,-0.00010068,0.00019456,-0.00045981,0.02257605,-0.04233801 ,-0.01398585,-0.00007636,-0.00395754,0.00266792,0.03264391,-0.10779992 ,-0.01915149,-0.01608115,0.01138838,0.00543235,0.00968618,-0.06065144, -0.01568976,0.01836242,0.35302775,0.00160924,0.00132749,0.00659490,-0. 00220473,-0.00520744,0.00092501,0.00035456,-0.00018713,0.00028772,0.00 023548,0.00069629,0.00125157,-0.00368786,0.00140997,-0.00326869,0.0002 2427,0.00004572,-0.00004479,-0.00277519,0.00065539,-0.00265986,0.00055 696,0.00057768,-0.00000127,0.00050563,-0.00037244,0.00015685,0.0003572 6,0.00013208,0.00007704,-0.00005197,-0.00003843,0.00001323,-0.00027511 ,-0.00003824,0.00064108,-0.00028148,-0.00001352,-0.00029474,0.00036220 ,-0.00013054,-0.00016316,0.03784612,-0.02947211,-0.01162659,0.00028471 ,-0.00047487,0.00148798,0.07802635,-0.04032591,-0.09846318,0.01844874, -0.01088067,-0.00807018,-0.00839824,0.01566088,0.00632678,-0.15428041, 0.04174400,0.16607870,0.00015025,0.00218926,0.00120298,0.00015045,-0.0 0218928,0.00120405,-0.00008087,-0.00009732,-0.00004958,-0.00008099,0.0 0009733,-0.00004981,-0.00250905,0.00032545,-0.00131276,0.00028486,0.00 000057,0.00005548,-0.00250914,-0.00032581,-0.00131151,0.00028471,-0.00 000063,0.00005544,-0.00039841,0.00014222,0.00063920,0.00034778,-0.0000 1347,-0.00016263,-0.00025906,-0.00005621,-0.00031296,-0.00039857,-0.00 014223,0.00063956,-0.00025964,0.00005617,-0.00031301,0.00034754,0.0000 1373,-0.00016271,-0.03579313,0.01753938,0.02528081,-0.00082429,-0.0018 6670,-0.00163341,-0.03579327,-0.01754890,0.02527224,-0.00082299,0.0018 6596,-0.00163365,-0.13033633,0.03523145,0.01999218,-0.13037448,-0.0352 9297,0.01999057,0.59700178,0.00019054,0.00000383,0.00363220,-0.0001923 0,0.00000294,-0.00363314,0.00027513,-0.00021709,0.00034905,-0.00027517 ,-0.00021726,-0.00034901,-0.00316997,-0.00045208,-0.00026908,0.0004298 8,-0.00035917,0.00011616,0.00317107,-0.00045343,0.00026736,-0.00042983 ,-0.00035899,-0.00011600,-0.00033497,0.00044450,-0.00072911,-0.0005331 2,-0.00030193,0.00038224,-0.00002672,-0.00013889,0.00009357,0.00033523 ,0.00044520,0.00072871,0.00002703,-0.00013867,-0.00009371,0.00053308,- 0.00030210,-0.00038233,0.04483598,0.00781085,-0.03318060,-0.00605839,- 0.00212438,0.00115601,-0.04484313,0.00778647,0.03319681,0.00605606,-0. 00212163,-0.00115669,0.05248945,-0.14111377,-0.00292242,-0.05254966,-0 .14116957,0.00290713,0.00005238,0.36736878,-0.00050170,0.00016463,-0.0 0002027,-0.00050213,-0.00016550,-0.00002185,-0.00014006,0.00040152,-0. 00029420,-0.00013992,-0.00040134,-0.00029369,-0.00105899,-0.00025911,- 0.00003445,0.00014517,-0.00006229,0.00009828,-0.00105876,0.00025923,-0 .00003482,0.00014486,0.00006203,0.00009797,-0.00014210,0.00007185,-0.0 0060697,-0.00037101,-0.00013111,0.00025392,-0.00009672,0.00012743,0.00 028044,-0.00014197,-0.00007200,-0.00060686,-0.00009663,-0.00012736,0.0 0028102,-0.00037069,0.00013088,0.00025411,0.02947367,-0.01408693,-0.01 962869,0.00492622,0.00202286,-0.00236018,0.02945871,0.01410154,-0.0196 1355,0.00492858,-0.00202265,-0.00236246,0.01430302,0.00241140,-0.07466 861,0.01429209,-0.00242741,-0.07466833,-0.03237822,-0.00008510,0.66391 897,0.00022221,-0.00023109,-0.00018300,0.00022252,0.00023089,-0.000183 17,-0.00001857,0.00003572,-0.00003213,-0.00001857,-0.00003567,-0.00003 205,0.00020330,-0.00032340,0.00091610,0.00002586,0.00001359,0.00000938 ,0.00020343,0.00032356,0.00091626,0.00002579,-0.00001363,0.00000933,-0 .00020191,0.00006156,-0.00028284,-0.00022573,-0.00007651,0.00007420,0. 00001819,0.00000985,0.00004235,-0.00020208,-0.00006175,-0.00028272,0.0 0001820,-0.00000978,0.00004235,-0.00022575,0.00007650,0.00007424,0.001 13551,0.00090665,-0.00133193,-0.00036653,0.00009797,-0.00008433,0.0011 3620,-0.00090644,-0.00133291,-0.00036656,-0.00009792,-0.00008427,-0.01 964601,0.01778810,-0.00819726,-0.01965444,-0.01778881,-0.00820768,-0.1 9043961,0.00002937,-0.10748988,0.21944056,-0.00012957,0.00011180,-0.00 081687,0.00013004,0.00011196,0.00081723,-0.00004198,0.00002462,-0.0000 0634,0.00004195,0.00002463,0.00000634,0.00092357,0.00011674,-0.0000835 0,-0.00011169,0.00005242,-0.00004627,-0.00092400,0.00011673,0.00008390 ,0.00011162,0.00005236,0.00004618,0.00017397,-0.00012085,0.00019688,0. 00015105,0.00007987,-0.00009338,0.00002167,0.00002389,-0.00001850,-0.0 0017404,-0.00012098,-0.00019671,-0.00002176,0.00002391,0.00001855,-0.0 0015097,0.00007990,0.00009341,-0.00482052,-0.00239924,0.00713672,0.000 86981,-0.00018507,0.00059906,0.00482022,-0.00239662,-0.00713948,-0.000 86971,-0.00018511,-0.00059905,0.03573509,-0.00945618,0.00554613,-0.035 74565,-0.00945343,-0.00555600,0.00003360,-0.04502955,0.00003045,-0.000 02791,0.06204998,-0.00008433,-0.00055619,-0.00044946,-0.00008411,0.000 55628,-0.00044917,0.00002516,-0.00005999,0.00002035,0.00002512,0.00005 996,0.00002025,0.00054746,-0.00015343,0.00061308,-0.00004763,0.0000395 2,-0.00000861,0.00054731,0.00015358,0.00061320,-0.00004759,-0.00003950 ,-0.00000855,-0.00004522,0.00001970,-0.00009246,-0.00004843,-0.0000158 8,0.00002753,0.00002124,0.00000665,0.00004303,-0.00004533,-0.00001980, -0.00009262,0.00002131,-0.00000662,0.00004305,-0.00004850,0.00001592,0 .00002761,-0.00230217,-0.00092643,-0.00027459,0.00004732,-0.00007959,0 .00030589,-0.00230013,0.00092473,-0.00027730,0.00004683,0.00007955,0.0 0030576,0.00945186,0.00136388,0.01355354,0.00943534,-0.00137379,0.0135 5258,-0.11280497,0.00002965,-0.16106468,0.12221590,-0.00002416,0.15192 473,0.00009078,-0.00001896,-0.00005448,0.00009091,0.00001869,-0.000054 68,-0.00004856,0.00012925,-0.00012987,-0.00004847,-0.00012911,-0.00012 963,0.00014693,0.00002577,0.00018971,-0.00000232,-0.00001412,0.0000032 3,0.00014687,-0.00002558,0.00018964,-0.00000231,0.00001415,0.00000321, -0.00003837,-0.00000237,-0.00000902,-0.00004350,-0.00001398,-0.0000127 3,0.00003198,-0.00001596,-0.00003653,-0.00003835,0.00000230,-0.0000089 1,0.00003196,0.00001600,-0.00003660,-0.00004351,0.00001399,-0.00001273 ,0.00024574,0.00304617,0.00177867,-0.00093944,-0.00037258,0.00069145,0 .00024573,-0.00304735,0.00177814,-0.00093950,0.00037238,0.00069180,-0. 00973961,0.00702505,0.02136101,-0.00974044,-0.00703359,0.02136057,-0.0 6768754,-0.00001194,0.04681646,0.00871398,0.00000518,-0.02452644,0.079 56704,0.00003867,0.00004494,-0.00034536,-0.00003859,0.00004490,0.00034 548,-0.00000126,-0.00000908,0.00003459,0.00000126,-0.00000916,-0.00003 456,0.00009071,-0.00003693,0.00012553,-0.00002050,0.00003122,-0.000028 94,-0.00009075,-0.00003692,-0.00012559,0.00002053,0.00003124,0.0000289 4,-0.00000762,-0.00004425,-0.00003830,0.00000716,0.00002699,0.00001762 ,-0.00000632,0.00002159,0.00005277,0.00000758,-0.00004426,0.00003836,0 .00000627,0.00002152,-0.00005288,-0.00000720,0.00002698,-0.00001764,-0 .00346304,-0.00557634,-0.00222559,0.00144871,0.00076261,-0.00085161,0. 00346517,-0.00557778,0.00222281,-0.00144875,0.00076217,0.00085198,0.02 031473,-0.00328326,-0.02754114,-0.02031856,-0.00329668,0.02754066,-0.0 0001398,-0.04936406,0.00005698,-0.00000084,0.00647821,0.00000596,0.000 01663,0.05902635,-0.00007070,-0.00001732,0.00007881,-0.00007066,0.0000 1736,0.00007889,0.00002769,-0.00005228,0.00003942,0.00002763,0.0000522 5,0.00003931,-0.00004642,0.00008660,-0.00009221,0.00001913,-0.00000267 ,-0.00000054,-0.00004632,-0.00008662,-0.00009210,0.00001913,0.00000267 ,-0.00000052,-0.00000055,-0.00000793,0.00007817,0.00005804,0.00001197, -0.00001459,-0.00002692,0.00000325,-0.00000932,-0.00000053,0.00000794, 0.00007814,-0.00002692,-0.00000326,-0.00000931,0.00005802,-0.00001194, -0.00001460,-0.00271133,-0.00148041,0.00051018,0.00028188,0.00004292,- 0.00007680,-0.00271084,0.00147794,0.00051218,0.00028131,-0.00004253,-0 .00007640,0.00679058,-0.00505828,0.00185280,0.00678327,0.00505674,0.00 186737,0.05779270,0.00005830,-0.30890509,0.00342407,0.00000539,-0.0183 3317,-0.06985226,-0.00006007,0.32248937||-0.00000101,-0.00000051,0.000 00045,-0.00000283,0.00000062,-0.00000201,-0.00000072,-0.00000010,0.000 00026,-0.00000178,-0.00000003,-0.00000008,0.,-0.00000326,0.00000262,0. 00000177,-0.00000016,0.00000187,0.00000344,0.00000045,0.00000076,-0.00 000214,-0.00000017,-0.00000045,-0.00000022,0.00000175,0.00000033,-0.00 000015,0.00000080,0.00000301,0.00000129,0.00000020,0.00000073,-0.00000 037,-0.00000125,0.00000104,0.00000010,-0.00000104,0.00000080,0.0000008 0,-0.00000031,0.00000141,0.00000372,0.00000772,-0.00000532,-0.00000024 ,0.00000076,-0.00000178,-0.00000464,0.00000869,0.00000079,0.00000223,0 .00000109,0.00000128,0.00000114,-0.00001802,0.00000453,-0.00000094,-0. 00002138,-0.00000668,0.00000126,0.00001932,-0.00000034,0.00000113,0.00 000660,-0.00000203,-0.00000182,-0.00000178,-0.00000121|||@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 42 minutes 7.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:39:31 2018.