Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1328. 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 22-Jan-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=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=101,11=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=101,11=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 -0.60036 -0.7037 1.45254 C -0.99063 -1.35665 0.29111 C -0.991 1.35678 0.29079 C -0.60036 0.70415 1.45231 H -0.13864 -1.24902 2.27039 H -0.13847 1.24976 2.26987 C -2.08109 -0.77147 -0.57424 H -2.01836 -1.15717 -1.60858 H -3.0546 -1.13729 -0.18256 C -2.08146 0.77109 -0.57427 H -2.01909 1.15691 -1.60858 H -3.05511 1.13642 -0.18249 H -0.83685 2.43021 0.1887 H -0.83642 -2.43009 0.18937 C 0.62263 0.69958 -0.95575 H 0.29512 1.41398 -1.68661 C 0.62245 -0.69985 -0.95535 H 0.29542 -1.41464 -1.68605 O 1.74952 -1.1642 -0.24381 O 1.7495 1.16425 -0.24408 C 2.40431 0.0001 0.32803 H 3.44985 0.00004 -0.00451 H 2.23802 0.00026 1.41322 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1417 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5101 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1423 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(10,12) 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(15,20) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.453 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.453 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.045 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8859 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1491 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.0073 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.1214 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.5224 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.5059 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 95.2514 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 98.1194 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.0059 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.1214 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.5071 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.5132 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 95.2557 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 98.1167 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0473 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1502 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8837 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 111.0953 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.6406 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8115 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.3419 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.4156 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2072 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.8091 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 111.0871 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 107.6503 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.4229 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.2053 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.3372 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 87.833 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.8492 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 101.9448 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.7452 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 111.5832 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 109.2186 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.8741 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 87.8504 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 101.9543 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.7495 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 109.2101 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 111.5573 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 107.1342 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 107.13 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4962 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0654 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7152 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0687 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7124 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3553 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.431 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.0703 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.1061 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 155.5303 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 0.0316 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -103.9326 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0184 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -169.1103 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 169.1409 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0122 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 158.2986 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -86.8509 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 33.6972 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -45.1202 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 69.7304 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -169.7216 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 56.4752 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 171.3257 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -68.1262 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.2608 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 169.2647 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) 57.6789 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 63.9854 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -69.4891 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) 178.925 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -179.2767 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 47.2488 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) -64.337 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 35.4111 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -155.5435 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -169.0728 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -0.0274 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.1214 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 103.924 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -33.713 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -158.316 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 86.8379 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 169.6907 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.0877 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -69.7584 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 68.0948 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -56.5082 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -171.3544 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -169.2781 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.2653 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) -57.6699 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 69.4791 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -63.9774 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,20) -178.9127 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -47.2667 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 179.2768 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,20) 64.3415 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0159 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.9813 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -119.6413 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.9563 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0091 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 115.3866 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 119.6636 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -115.3711 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0064 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0024 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 103.5894 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) -110.0522 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -103.542 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0499 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) 146.4082 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) 110.0281 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) -146.38 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) -0.0217 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) 108.4027 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) -159.1832 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) -5.5219 calculate D2E/DX2 analytically ! ! D74 D(2,17,19,21) -108.3976 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) 5.5563 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) 159.1712 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) -8.7688 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) -124.6713 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) 108.2058 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) 8.7554 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) 124.6557 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) -108.221 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600356 -0.703695 1.452539 2 6 0 -0.990626 -1.356651 0.291112 3 6 0 -0.991001 1.356783 0.290788 4 6 0 -0.600357 0.704148 1.452306 5 1 0 -0.138636 -1.249017 2.270393 6 1 0 -0.138470 1.249757 2.269870 7 6 0 -2.081089 -0.771466 -0.574240 8 1 0 -2.018362 -1.157165 -1.608575 9 1 0 -3.054600 -1.137292 -0.182556 10 6 0 -2.081460 0.771087 -0.574269 11 1 0 -2.019085 1.156911 -1.608583 12 1 0 -3.055112 1.136424 -0.182486 13 1 0 -0.836854 2.430207 0.188697 14 1 0 -0.836424 -2.430088 0.189370 15 6 0 0.622626 0.699576 -0.955749 16 1 0 0.295117 1.413981 -1.686614 17 6 0 0.622450 -0.699847 -0.955353 18 1 0 0.295420 -1.414640 -1.686048 19 8 0 1.749524 -1.164204 -0.243814 20 8 0 1.749498 1.164254 -0.244078 21 6 0 2.404306 0.000103 0.328027 22 1 0 3.449847 0.000041 -0.004513 23 1 0 2.238020 0.000257 1.413218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388371 0.000000 3 C 2.397465 2.713434 0.000000 4 C 1.407843 2.397410 1.388402 0.000000 5 H 1.086023 2.157551 3.381650 2.167327 0.000000 6 H 2.167336 3.381570 2.157552 1.086020 2.498774 7 C 2.510975 1.510094 2.542835 2.911510 3.477516 8 H 3.403938 2.169066 3.314059 3.852819 4.311403 9 H 2.980747 2.128959 3.271530 3.476634 3.812124 10 C 2.911460 2.542847 1.510121 2.511006 3.993431 11 H 3.852936 3.314297 2.168990 3.403943 4.936703 12 H 3.476373 3.271364 2.129108 2.980810 4.495862 13 H 3.387413 3.791362 1.089230 2.152189 4.284584 14 H 2.152152 1.089218 3.791381 3.387354 2.492487 15 C 3.043798 2.895741 2.142328 2.700822 3.845065 16 H 3.891106 3.638810 2.359553 3.340442 4.789322 17 C 2.700595 2.141747 2.895828 3.043564 3.359505 18 H 3.340447 2.359330 3.639168 3.891137 3.983624 19 O 2.934556 2.798500 3.761868 3.448116 3.145406 20 O 3.448124 3.761605 2.798836 2.934491 3.963772 21 C 3.284487 3.656188 3.656512 3.284461 3.435060 22 H 4.361466 4.652506 4.652857 4.361449 4.428606 23 H 2.924632 3.677564 3.677851 2.924615 2.818498 6 7 8 9 10 6 H 0.000000 7 C 3.993504 0.000000 8 H 4.936558 1.105689 0.000000 9 H 4.496244 1.111291 1.762871 0.000000 10 C 3.477565 1.542553 2.189047 2.177694 0.000000 11 H 4.311349 2.189143 2.314076 2.892959 1.105693 12 H 3.812308 2.177668 2.892945 2.273716 1.111289 13 H 2.492485 3.518651 4.182749 4.217022 2.209941 14 H 4.284493 2.209823 2.499983 2.594216 3.518633 15 C 3.359551 3.101546 3.293704 4.182571 2.731798 16 H 3.983558 3.414661 3.459634 4.471218 2.701618 17 C 3.844739 2.731208 2.758573 3.782760 3.101613 18 H 4.789213 2.701404 2.329352 3.682397 3.415115 19 O 3.963627 3.864844 4.007441 4.804590 4.304764 20 O 3.145102 4.304581 4.631156 5.327312 3.865210 21 C 3.434836 4.639846 4.964845 5.599466 4.640113 22 H 4.428389 5.613472 5.814933 6.605532 5.613777 23 H 2.818299 4.816664 5.346742 5.643788 4.816865 11 12 13 14 15 11 H 0.000000 12 H 1.762817 0.000000 13 H 2.499834 2.594671 0.000000 14 H 4.183047 4.216736 4.860295 0.000000 15 C 2.759345 3.783455 2.536715 3.637983 0.000000 16 H 2.329743 3.682862 2.414718 4.424541 1.073220 17 C 3.294232 4.182544 3.638084 2.536225 1.399423 18 H 3.460608 4.471542 4.424880 2.414415 2.260599 19 O 4.631693 5.327399 4.449293 2.911570 2.291381 20 O 4.008010 4.805085 2.911898 4.449063 1.411468 21 C 4.965385 5.599741 4.053386 4.053071 2.304718 22 H 5.815549 6.605871 4.931414 4.931048 3.063883 23 H 5.347156 5.643970 4.105966 4.105677 2.951364 16 17 18 19 20 16 H 0.000000 17 C 2.260566 0.000000 18 H 2.828621 1.073216 0.000000 19 O 3.293024 1.411457 2.063292 0.000000 20 O 2.063613 2.291511 3.293071 2.328458 0.000000 21 C 3.241374 2.304779 3.241203 1.453049 1.453040 22 H 3.844608 3.064003 3.844384 2.074567 2.074601 23 H 3.922046 2.951329 3.921872 2.083351 2.083308 21 22 23 21 C 0.000000 22 H 1.097150 0.000000 23 H 1.097857 1.865070 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 -0.600356 -0.703695 1.452539 2 6 0 -0.990626 -1.356651 0.291112 3 6 0 -0.991001 1.356783 0.290788 4 6 0 -0.600357 0.704148 1.452306 5 1 0 -0.138636 -1.249017 2.270393 6 1 0 -0.138470 1.249757 2.269870 7 6 0 -2.081089 -0.771466 -0.574240 8 1 0 -2.018362 -1.157165 -1.608575 9 1 0 -3.054600 -1.137292 -0.182556 10 6 0 -2.081460 0.771087 -0.574269 11 1 0 -2.019085 1.156911 -1.608583 12 1 0 -3.055112 1.136424 -0.182486 13 1 0 -0.836854 2.430207 0.188697 14 1 0 -0.836424 -2.430088 0.189370 15 6 0 0.622626 0.699576 -0.955749 16 1 0 0.295117 1.413981 -1.686614 17 6 0 0.622450 -0.699847 -0.955353 18 1 0 0.295420 -1.414640 -1.686048 19 8 0 1.749524 -1.164204 -0.243814 20 8 0 1.749498 1.164254 -0.244078 21 6 0 2.404306 0.000103 0.328027 22 1 0 3.449847 0.000041 -0.004513 23 1 0 2.238020 0.000257 1.413218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535255 1.0812590 0.9940978 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.5859327678 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= 225 RedAO= T EigKep= 9.10D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.502810771 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.20D-01 1.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.25D-02 3.95D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.13D-04 1.98D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 5.36D-07 9.19D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-10 2.97D-06. 60 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 8.34D-13 9.16D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.71D-16 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-15 Solved reduced A of dimension 394 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16435 -19.16432 -10.28708 -10.24315 -10.24262 Alpha occ. eigenvalues -- -10.18756 -10.18754 -10.18731 -10.18716 -10.16936 Alpha occ. eigenvalues -- -10.16885 -1.08262 -0.99367 -0.83754 -0.75780 Alpha occ. eigenvalues -- -0.73830 -0.73410 -0.63843 -0.60795 -0.60492 Alpha occ. eigenvalues -- -0.58878 -0.52747 -0.50045 -0.49132 -0.47288 Alpha occ. eigenvalues -- -0.45534 -0.44236 -0.42493 -0.41080 -0.39849 Alpha occ. eigenvalues -- -0.39236 -0.38364 -0.36018 -0.35572 -0.34225 Alpha occ. eigenvalues -- -0.33178 -0.32294 -0.31906 -0.27368 -0.19922 Alpha occ. eigenvalues -- -0.18730 Alpha virt. eigenvalues -- 0.00510 0.01805 0.07795 0.10055 0.10619 Alpha virt. eigenvalues -- 0.11317 0.12916 0.13645 0.14021 0.14519 Alpha virt. eigenvalues -- 0.16555 0.17081 0.17670 0.18569 0.19373 Alpha virt. eigenvalues -- 0.20107 0.20463 0.24239 0.24286 0.24497 Alpha virt. eigenvalues -- 0.30747 0.31136 0.32553 0.35941 0.43199 Alpha virt. eigenvalues -- 0.46481 0.47451 0.49323 0.50303 0.52211 Alpha virt. eigenvalues -- 0.53455 0.53474 0.56332 0.56647 0.57229 Alpha virt. eigenvalues -- 0.58065 0.60220 0.63128 0.64818 0.65666 Alpha virt. eigenvalues -- 0.68540 0.69458 0.71989 0.73726 0.76395 Alpha virt. eigenvalues -- 0.76608 0.78925 0.80244 0.82111 0.82673 Alpha virt. eigenvalues -- 0.83234 0.83316 0.84296 0.84890 0.86846 Alpha virt. eigenvalues -- 0.86987 0.87587 0.87859 0.89252 0.92219 Alpha virt. eigenvalues -- 0.92834 0.92963 0.95236 0.96916 1.02308 Alpha virt. eigenvalues -- 1.04774 1.06960 1.10423 1.12722 1.13635 Alpha virt. eigenvalues -- 1.17136 1.20898 1.21385 1.23385 1.27721 Alpha virt. eigenvalues -- 1.30256 1.35072 1.37197 1.37794 1.40940 Alpha virt. eigenvalues -- 1.41749 1.44787 1.47905 1.55635 1.60161 Alpha virt. eigenvalues -- 1.60219 1.61112 1.65218 1.67927 1.69254 Alpha virt. eigenvalues -- 1.70457 1.71423 1.76478 1.81356 1.84068 Alpha virt. eigenvalues -- 1.84405 1.87429 1.89659 1.91119 1.91381 Alpha virt. eigenvalues -- 1.91686 1.93292 1.93759 1.95456 1.97498 Alpha virt. eigenvalues -- 1.98479 2.01527 2.02019 2.02233 2.04663 Alpha virt. eigenvalues -- 2.06395 2.08323 2.09820 2.15819 2.18583 Alpha virt. eigenvalues -- 2.19179 2.24729 2.25155 2.26394 2.29001 Alpha virt. eigenvalues -- 2.30833 2.32406 2.33478 2.36012 2.38982 Alpha virt. eigenvalues -- 2.39836 2.41647 2.41962 2.45529 2.45807 Alpha virt. eigenvalues -- 2.46403 2.47995 2.48731 2.51256 2.53063 Alpha virt. eigenvalues -- 2.55601 2.56896 2.57180 2.58731 2.59175 Alpha virt. eigenvalues -- 2.61363 2.62282 2.64053 2.69677 2.73209 Alpha virt. eigenvalues -- 2.73550 2.75776 2.76212 2.77374 2.77859 Alpha virt. eigenvalues -- 2.79958 2.84724 2.86183 2.89289 2.92136 Alpha virt. eigenvalues -- 2.96394 2.97687 3.06255 3.09970 3.11273 Alpha virt. eigenvalues -- 3.21655 3.25736 3.25767 3.28150 3.29239 Alpha virt. eigenvalues -- 3.32458 3.34404 3.38647 3.39552 3.47318 Alpha virt. eigenvalues -- 3.52774 3.68833 3.76764 4.06923 4.22721 Alpha virt. eigenvalues -- 4.25980 4.38133 4.42785 4.53422 4.54758 Alpha virt. eigenvalues -- 4.60406 4.70807 4.82270 5.07873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.837385 0.521455 -0.044827 0.551423 0.378923 -0.048874 2 C 0.521455 5.004402 -0.024666 -0.044806 -0.048436 0.005782 3 C -0.044827 -0.024666 5.004403 0.521496 0.005784 -0.048437 4 C 0.551423 -0.044806 0.521496 4.837304 -0.048871 0.378925 5 H 0.378923 -0.048436 0.005784 -0.048871 0.644235 -0.007768 6 H -0.048874 0.005782 -0.048437 0.378925 -0.007768 0.644230 7 C -0.029295 0.365491 -0.040416 -0.027821 0.004989 -0.000071 8 H 0.004201 -0.038663 0.002126 0.000785 -0.000184 0.000016 9 H -0.006433 -0.033610 0.002223 0.002387 -0.000014 0.000005 10 C -0.027813 -0.040414 0.365510 -0.029298 -0.000072 0.004988 11 H 0.000784 0.002128 -0.038655 0.004200 0.000016 -0.000184 12 H 0.002390 0.002222 -0.033608 -0.006435 0.000005 -0.000014 13 H 0.006851 0.000251 0.372726 -0.035714 -0.000147 -0.007881 14 H -0.035718 0.372729 0.000252 0.006852 -0.007882 -0.000147 15 C -0.035875 -0.014113 0.160494 -0.021849 0.000555 0.000472 16 H 0.001377 0.002184 -0.033435 0.000155 0.000013 -0.000177 17 C -0.021884 0.160601 -0.014085 -0.035861 0.000470 0.000556 18 H 0.000161 -0.033467 0.002184 0.001378 -0.000177 0.000013 19 O 0.003024 -0.032819 -0.000130 0.002968 0.000172 -0.000045 20 O 0.002973 -0.000131 -0.032795 0.003023 -0.000045 0.000171 21 C -0.000286 0.000280 0.000282 -0.000289 -0.000265 -0.000265 22 H 0.000448 -0.000129 -0.000129 0.000447 -0.000004 -0.000004 23 H -0.000765 0.001388 0.001386 -0.000763 0.001077 0.001078 7 8 9 10 11 12 1 C -0.029295 0.004201 -0.006433 -0.027813 0.000784 0.002390 2 C 0.365491 -0.038663 -0.033610 -0.040414 0.002128 0.002222 3 C -0.040416 0.002126 0.002223 0.365510 -0.038655 -0.033608 4 C -0.027821 0.000785 0.002387 -0.029298 0.004200 -0.006435 5 H 0.004989 -0.000184 -0.000014 -0.000072 0.000016 0.000005 6 H -0.000071 0.000016 0.000005 0.004988 -0.000184 -0.000014 7 C 4.977436 0.366957 0.372287 0.338324 -0.030949 -0.035489 8 H 0.366957 0.662824 -0.042984 -0.030958 -0.013831 0.005078 9 H 0.372287 -0.042984 0.644019 -0.035476 0.005075 -0.012787 10 C 0.338324 -0.030958 -0.035476 4.977346 0.366965 0.372301 11 H -0.030949 -0.013831 0.005075 0.366965 0.662811 -0.042991 12 H -0.035489 0.005078 -0.012787 0.372301 -0.042991 0.644004 13 H 0.005547 -0.000183 -0.000125 -0.049682 -0.001876 -0.001196 14 H -0.049685 -0.001871 -0.001201 0.005548 -0.000183 -0.000125 15 C -0.012400 0.000668 0.000512 -0.024562 -0.006918 0.002813 16 H 0.000167 -0.000561 0.000024 -0.003405 0.008094 -0.000322 17 C -0.024621 -0.006927 0.002818 -0.012396 0.000667 0.000512 18 H -0.003415 0.008103 -0.000322 0.000166 -0.000560 0.000024 19 O 0.000799 0.000192 -0.000044 0.000271 -0.000006 -0.000001 20 O 0.000271 -0.000006 -0.000001 0.000797 0.000191 -0.000044 21 C -0.000023 -0.000011 0.000001 -0.000022 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 13 14 15 16 17 18 1 C 0.006851 -0.035718 -0.035875 0.001377 -0.021884 0.000161 2 C 0.000251 0.372729 -0.014113 0.002184 0.160601 -0.033467 3 C 0.372726 0.000252 0.160494 -0.033435 -0.014085 0.002184 4 C -0.035714 0.006852 -0.021849 0.000155 -0.035861 0.001378 5 H -0.000147 -0.007882 0.000555 0.000013 0.000470 -0.000177 6 H -0.007881 -0.000147 0.000472 -0.000177 0.000556 0.000013 7 C 0.005547 -0.049685 -0.012400 0.000167 -0.024621 -0.003415 8 H -0.000183 -0.001871 0.000668 -0.000561 -0.006927 0.008103 9 H -0.000125 -0.001201 0.000512 0.000024 0.002818 -0.000322 10 C -0.049682 0.005548 -0.024562 -0.003405 -0.012396 0.000166 11 H -0.001876 -0.000183 -0.006918 0.008094 0.000667 -0.000560 12 H -0.001196 -0.000125 0.002813 -0.000322 0.000512 0.000024 13 H 0.638521 -0.000004 -0.014260 -0.001179 0.001728 -0.000063 14 H -0.000004 0.638530 0.001732 -0.000063 -0.014276 -0.001182 15 C -0.014260 0.001732 4.871818 0.380617 0.469776 -0.040067 16 H -0.001179 -0.000063 0.380617 0.592132 -0.040083 -0.001582 17 C 0.001728 -0.014276 0.469776 -0.040083 4.871853 0.380603 18 H -0.000063 -0.001182 -0.040067 -0.001582 0.380603 0.592180 19 O -0.000021 0.001613 -0.036919 0.002068 0.222218 -0.033644 20 O 0.001612 -0.000021 0.222236 -0.033628 -0.036901 0.002067 21 C -0.000111 -0.000111 -0.051620 0.005374 -0.051636 0.005376 22 H 0.000001 0.000001 0.003990 0.000056 0.003993 0.000056 23 H -0.000002 -0.000002 0.003621 -0.000342 0.003621 -0.000342 19 20 21 22 23 1 C 0.003024 0.002973 -0.000286 0.000448 -0.000765 2 C -0.032819 -0.000131 0.000280 -0.000129 0.001388 3 C -0.000130 -0.032795 0.000282 -0.000129 0.001386 4 C 0.002968 0.003023 -0.000289 0.000447 -0.000763 5 H 0.000172 -0.000045 -0.000265 -0.000004 0.001077 6 H -0.000045 0.000171 -0.000265 -0.000004 0.001078 7 C 0.000799 0.000271 -0.000023 0.000005 -0.000039 8 H 0.000192 -0.000006 -0.000011 0.000000 -0.000003 9 H -0.000044 -0.000001 0.000001 0.000000 0.000002 10 C 0.000271 0.000797 -0.000022 0.000005 -0.000039 11 H -0.000006 0.000191 -0.000011 0.000000 -0.000003 12 H -0.000001 -0.000044 0.000001 0.000000 0.000002 13 H -0.000021 0.001612 -0.000111 0.000001 -0.000002 14 H 0.001613 -0.000021 -0.000111 0.000001 -0.000002 15 C -0.036919 0.222236 -0.051620 0.003990 0.003621 16 H 0.002068 -0.033628 0.005374 0.000056 -0.000342 17 C 0.222218 -0.036901 -0.051636 0.003993 0.003621 18 H -0.033644 0.002067 0.005376 0.000056 -0.000342 19 O 8.254130 -0.040787 0.249516 -0.037265 -0.044560 20 O -0.040787 8.254059 0.249478 -0.037257 -0.044566 21 C 0.249516 0.249478 4.552293 0.366016 0.372107 22 H -0.037265 -0.037257 0.366016 0.652105 -0.061515 23 H -0.044560 -0.044566 0.372107 -0.061515 0.656613 Mulliken charges: 1 1 C -0.059625 2 C -0.127658 3 C -0.127685 4 C -0.059634 5 H 0.077627 6 H 0.077631 7 C -0.178049 8 H 0.085232 9 H 0.103645 10 C -0.178083 11 H 0.085236 12 H 0.103660 13 H 0.085207 14 H 0.085213 15 C 0.139279 16 H 0.122517 17 C 0.139254 18 H 0.122509 19 O -0.510730 20 O -0.510696 21 C 0.303928 22 H 0.109177 23 H 0.112046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018002 2 C -0.042445 3 C -0.042478 4 C 0.017997 7 C 0.010827 10 C 0.010813 15 C 0.261796 17 C 0.261763 19 O -0.510730 20 O -0.510696 21 C 0.525151 APT charges: 1 1 C -0.465560 2 C -0.464449 3 C -0.464436 4 C -0.465581 5 H 0.459059 6 H 0.459004 7 C -0.885127 8 H 0.373657 9 H 0.536378 10 C -0.885250 11 H 0.373755 12 H 0.536444 13 H 0.438805 14 H 0.438792 15 C -0.315573 16 H 0.451464 17 C -0.315794 18 H 0.451528 19 O -0.341170 20 O -0.341135 21 C -0.458010 22 H 0.612635 23 H 0.270564 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006501 2 C -0.025657 3 C -0.025631 4 C -0.006577 7 C 0.024908 10 C 0.024949 15 C 0.135891 17 C 0.135734 19 O -0.341170 20 O -0.341135 21 C 0.425188 Electronic spatial extent (au): = 1411.0478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4532 Y= -0.0001 Z= -0.6674 Tot= 0.8067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5603 YY= -66.3121 ZZ= -62.8160 XY= 0.0011 XZ= 3.8599 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0025 YY= -1.7493 ZZ= 1.7468 XY= 0.0011 XZ= 3.8599 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3106 YYY= -0.0023 ZZZ= -3.1614 XYY= -4.4061 XXY= 0.0015 XXZ= 2.2286 XZZ= 9.7464 YZZ= 0.0014 YYZ= -2.9895 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7530 YYYY= -455.7463 ZZZZ= -374.9235 XXXY= 0.0071 XXXZ= 9.6111 YYYX= 0.0006 YYYZ= 0.0001 ZZZX= 10.5041 ZZZY= -0.0072 XXYY= -266.5648 XXZZ= -239.5637 YYZZ= -133.4979 XXYZ= -0.0012 YYXZ= 2.6783 ZZXY= 0.0004 N-N= 6.585859327678D+02 E-N=-2.482283892326D+03 KE= 4.958065456588D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 160.729 0.000 175.861 -16.433 -0.011 167.639 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 -0.004694088 0.015080329 0.013879890 2 6 0.010768480 0.001166775 -0.018188743 3 6 0.010765674 -0.001183899 -0.018132614 4 6 -0.004721297 -0.015047229 0.013842552 5 1 0.001194269 -0.000120513 -0.000532282 6 1 0.001187145 0.000119945 -0.000524782 7 6 -0.014245059 -0.008976776 -0.000341152 8 1 0.000668637 -0.000048878 0.005430088 9 1 0.006177032 0.002661315 -0.003904132 10 6 -0.014210725 0.008988574 -0.000338496 11 1 0.000666091 0.000030059 0.005424807 12 1 0.006185597 -0.002648534 -0.003889619 13 1 -0.001739959 -0.000288380 0.003655631 14 1 -0.001737003 0.000278126 0.003658602 15 6 0.004583388 0.014843560 0.019924867 16 1 0.000042232 -0.004233711 -0.011467875 17 6 0.004649435 -0.014843943 0.019916566 18 1 0.000009083 0.004246177 -0.011490887 19 8 0.003872286 0.018055697 -0.000449353 20 8 0.003825627 -0.018062875 -0.000507018 21 6 -0.022405684 -0.000018825 -0.020985729 22 1 0.000797196 0.000002823 0.007560690 23 1 0.008361644 0.000000183 -0.002541010 ------------------------------------------------------------------- Cartesian Forces: Max 0.022405684 RMS 0.009243604 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015169188 RMS 0.003560818 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 --- -0.04150 0.00021 0.00188 0.00241 0.00407 Eigenvalues --- 0.01337 0.01400 0.01494 0.01571 0.02273 Eigenvalues --- 0.02363 0.02510 0.02868 0.03304 0.03470 Eigenvalues --- 0.03552 0.03984 0.04272 0.04617 0.05129 Eigenvalues --- 0.05137 0.05479 0.07108 0.07204 0.07367 Eigenvalues --- 0.07573 0.07774 0.08409 0.09210 0.09437 Eigenvalues --- 0.09544 0.10026 0.10478 0.10881 0.11689 Eigenvalues --- 0.11741 0.12641 0.14492 0.18558 0.19078 Eigenvalues --- 0.23534 0.25295 0.25726 0.26071 0.28468 Eigenvalues --- 0.29688 0.29919 0.30245 0.31297 0.31681 Eigenvalues --- 0.32048 0.32542 0.33700 0.35082 0.35086 Eigenvalues --- 0.35788 0.35865 0.37343 0.38579 0.38942 Eigenvalues --- 0.41347 0.41587 0.43704 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D72 1 0.55288 0.55273 0.18520 -0.18518 -0.14121 D76 R18 D1 D29 D4 1 0.14119 -0.13200 0.12201 -0.12198 0.12055 RFO step: Lambda0=4.010771211D-03 Lambda=-1.19725069D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.03929664 RMS(Int)= 0.00050275 Iteration 2 RMS(Cart)= 0.00049710 RMS(Int)= 0.00016643 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62364 0.01173 0.00000 -0.00426 -0.00440 2.61924 R2 2.66044 -0.01166 0.00000 0.00207 0.00177 2.66221 R3 2.05229 0.00017 0.00000 0.00086 0.00086 2.05315 R4 2.85366 0.00340 0.00000 0.00532 0.00527 2.85894 R5 2.05832 -0.00086 0.00000 -0.00167 -0.00167 2.05665 R6 4.04732 0.00096 0.00000 0.18234 0.18247 4.22978 R7 2.62370 0.01169 0.00000 -0.00433 -0.00447 2.61922 R8 2.85371 0.00338 0.00000 0.00527 0.00522 2.85894 R9 2.05835 -0.00087 0.00000 -0.00169 -0.00169 2.05666 R10 4.04841 0.00096 0.00000 0.18221 0.18234 4.23075 R11 2.05228 0.00017 0.00000 0.00087 0.00087 2.05315 R12 2.08945 -0.00503 0.00000 -0.01144 -0.01144 2.07801 R13 2.10004 -0.00766 0.00000 -0.01894 -0.01894 2.08110 R14 2.91500 0.00312 0.00000 0.01820 0.01807 2.93308 R15 2.08946 -0.00503 0.00000 -0.01145 -0.01145 2.07801 R16 2.10003 -0.00766 0.00000 -0.01893 -0.01893 2.08110 R17 2.02809 0.00498 0.00000 0.00836 0.00836 2.03645 R18 2.64453 0.00232 0.00000 -0.02257 -0.02240 2.62212 R19 2.66729 -0.00875 0.00000 -0.03100 -0.03108 2.63620 R20 2.02808 0.00499 0.00000 0.00838 0.00838 2.03646 R21 2.66727 -0.00869 0.00000 -0.03091 -0.03099 2.63627 R22 2.74587 -0.01517 0.00000 -0.04342 -0.04322 2.70265 R23 2.74585 -0.01515 0.00000 -0.04337 -0.04317 2.70268 R24 2.07331 -0.00153 0.00000 0.00263 0.00263 2.07595 R25 2.07465 -0.00378 0.00000 -0.00156 -0.00156 2.07309 A1 2.06027 -0.00028 0.00000 0.00494 0.00478 2.06506 A2 2.10986 -0.00012 0.00000 -0.00766 -0.00774 2.10212 A3 2.09700 0.00015 0.00000 -0.00187 -0.00198 2.09502 A4 2.09452 0.00000 0.00000 0.00530 0.00546 2.09998 A5 2.09651 -0.00073 0.00000 -0.00770 -0.00784 2.08867 A6 1.70209 0.00249 0.00000 0.00346 0.00347 1.70556 A7 2.01596 -0.00076 0.00000 0.00440 0.00439 2.02035 A8 1.66245 0.00105 0.00000 -0.01202 -0.01218 1.65027 A9 1.71251 0.00002 0.00000 0.00365 0.00383 1.71634 A10 2.09450 0.00001 0.00000 0.00532 0.00547 2.09997 A11 2.09651 -0.00073 0.00000 -0.00767 -0.00782 2.08870 A12 1.70182 0.00250 0.00000 0.00352 0.00353 1.70535 A13 2.01609 -0.00077 0.00000 0.00435 0.00434 2.02043 A14 1.66253 0.00103 0.00000 -0.01208 -0.01224 1.65028 A15 1.71246 0.00003 0.00000 0.00367 0.00386 1.71632 A16 2.06031 -0.00028 0.00000 0.00493 0.00478 2.06509 A17 2.09702 0.00014 0.00000 -0.00189 -0.00200 2.09501 A18 2.10982 -0.00012 0.00000 -0.00763 -0.00771 2.10211 A19 1.93898 -0.00145 0.00000 -0.00827 -0.00820 1.93078 A20 1.87868 0.00162 0.00000 0.00272 0.00278 1.88146 A21 1.96893 -0.00147 0.00000 -0.00029 -0.00049 1.96844 A22 1.83856 -0.00055 0.00000 -0.00067 -0.00070 1.83786 A23 1.92712 0.00169 0.00000 0.00950 0.00949 1.93660 A24 1.90603 0.00025 0.00000 -0.00318 -0.00304 1.90299 A25 1.96889 -0.00145 0.00000 -0.00025 -0.00045 1.96844 A26 1.93884 -0.00144 0.00000 -0.00817 -0.00810 1.93073 A27 1.87885 0.00160 0.00000 0.00261 0.00266 1.88151 A28 1.92724 0.00167 0.00000 0.00941 0.00940 1.93664 A29 1.90599 0.00025 0.00000 -0.00316 -0.00302 1.90297 A30 1.83848 -0.00054 0.00000 -0.00062 -0.00065 1.83783 A31 1.53297 0.00216 0.00000 0.00134 0.00045 1.53342 A32 1.88232 -0.00062 0.00000 -0.00881 -0.00859 1.87373 A33 1.77927 0.00556 0.00000 0.01728 0.01718 1.79645 A34 2.29939 -0.00325 0.00000 -0.04021 -0.04029 2.25910 A35 1.94749 0.00316 0.00000 0.04042 0.04055 1.98804 A36 1.90622 -0.00307 0.00000 -0.00153 -0.00161 1.90462 A37 1.88276 -0.00064 0.00000 -0.00894 -0.00872 1.87403 A38 1.53328 0.00217 0.00000 0.00129 0.00039 1.53367 A39 1.77944 0.00557 0.00000 0.01722 0.01712 1.79656 A40 2.29946 -0.00327 0.00000 -0.04033 -0.04041 2.25905 A41 1.90608 -0.00307 0.00000 -0.00147 -0.00155 1.90453 A42 1.94704 0.00318 0.00000 0.04063 0.04076 1.98780 A43 1.86984 0.00137 0.00000 -0.00250 -0.00250 1.86734 A44 1.86977 0.00139 0.00000 -0.00246 -0.00246 1.86732 A45 1.85871 0.00328 0.00000 0.01159 0.01150 1.87021 A46 1.88610 0.00086 0.00000 0.01930 0.01890 1.90500 A47 1.89744 0.00175 0.00000 0.01570 0.01540 1.91284 A48 1.88615 0.00086 0.00000 0.01925 0.01885 1.90501 A49 1.89739 0.00174 0.00000 0.01570 0.01539 1.91278 A50 2.03078 -0.00760 0.00000 -0.07488 -0.07480 1.95599 D1 -0.61839 -0.00351 0.00000 0.01728 0.01724 -0.60114 D2 2.95083 0.00065 0.00000 0.01087 0.01081 2.96165 D3 1.13632 -0.00075 0.00000 0.00651 0.00630 1.14262 D4 2.71452 -0.00204 0.00000 0.04451 0.04452 2.75903 D5 0.00055 0.00212 0.00000 0.03809 0.03809 0.03864 D6 -1.81397 0.00072 0.00000 0.03373 0.03357 -1.78039 D7 0.00032 0.00000 0.00000 -0.00008 -0.00008 0.00024 D8 -2.95153 0.00149 0.00000 0.02762 0.02776 -2.92377 D9 2.95207 -0.00150 0.00000 -0.02776 -0.02790 2.92417 D10 0.00021 0.00000 0.00000 -0.00006 -0.00006 0.00015 D11 2.76283 0.00298 0.00000 -0.01204 -0.01208 2.75075 D12 -1.51583 0.00249 0.00000 -0.01567 -0.01567 -1.53150 D13 0.58813 0.00298 0.00000 -0.01797 -0.01789 0.57024 D14 -0.78750 -0.00099 0.00000 -0.00879 -0.00880 -0.79629 D15 1.21702 -0.00149 0.00000 -0.01242 -0.01239 1.20464 D16 -2.96220 -0.00099 0.00000 -0.01472 -0.01461 -2.97681 D17 0.98568 -0.00058 0.00000 -0.00993 -0.00985 0.97583 D18 2.99020 -0.00107 0.00000 -0.01355 -0.01344 2.97676 D19 -1.18903 -0.00058 0.00000 -0.01586 -0.01566 -1.20469 D20 -0.99939 0.00063 0.00000 0.00384 0.00374 -0.99565 D21 2.95423 0.00343 0.00000 0.04918 0.04913 3.00336 D22 1.00669 -0.00052 0.00000 0.00659 0.00635 1.01304 D23 1.11676 0.00132 0.00000 0.00741 0.00742 1.12417 D24 -1.21281 0.00412 0.00000 0.05274 0.05281 -1.16000 D25 3.12283 0.00017 0.00000 0.01015 0.01003 3.13286 D26 -3.12897 0.00075 0.00000 0.01008 0.01007 -3.11890 D27 0.82465 0.00356 0.00000 0.05542 0.05546 0.88011 D28 -1.12289 -0.00040 0.00000 0.01283 0.01268 -1.11021 D29 0.61804 0.00352 0.00000 -0.01719 -0.01715 0.60089 D30 -2.71475 0.00204 0.00000 -0.04444 -0.04445 -2.75920 D31 -2.95088 -0.00064 0.00000 -0.01082 -0.01076 -2.96164 D32 -0.00048 -0.00212 0.00000 -0.03806 -0.03806 -0.03854 D33 -1.13658 0.00076 0.00000 -0.00637 -0.00617 -1.14275 D34 1.81382 -0.00071 0.00000 -0.03362 -0.03347 1.78035 D35 -0.58840 -0.00299 0.00000 0.01802 0.01794 -0.57046 D36 -2.76314 -0.00298 0.00000 0.01210 0.01214 -2.75100 D37 1.51561 -0.00249 0.00000 0.01568 0.01569 1.53129 D38 2.96166 0.00099 0.00000 0.01479 0.01467 2.97633 D39 0.78693 0.00100 0.00000 0.00887 0.00887 0.79580 D40 -1.21751 0.00149 0.00000 0.01245 0.01242 -1.20509 D41 1.18848 0.00058 0.00000 0.01594 0.01574 1.20422 D42 -0.98625 0.00059 0.00000 0.01002 0.00994 -0.97632 D43 -2.99070 0.00108 0.00000 0.01360 0.01349 -2.97721 D44 -2.95446 -0.00342 0.00000 -0.04907 -0.04902 -3.00348 D45 0.99947 -0.00063 0.00000 -0.00394 -0.00383 0.99564 D46 -1.00653 0.00052 0.00000 -0.00669 -0.00645 -1.01298 D47 1.21264 -0.00411 0.00000 -0.05265 -0.05272 1.15992 D48 -1.11662 -0.00133 0.00000 -0.00751 -0.00753 -1.12414 D49 -3.12262 -0.00018 0.00000 -0.01027 -0.01015 -3.13276 D50 -0.82496 -0.00354 0.00000 -0.05526 -0.05530 -0.88026 D51 3.12897 -0.00076 0.00000 -0.01013 -0.01011 3.11886 D52 1.12297 0.00039 0.00000 -0.01288 -0.01273 1.11024 D53 0.00028 -0.00001 0.00000 -0.00006 -0.00006 0.00021 D54 2.18133 -0.00170 0.00000 -0.00374 -0.00381 2.17752 D55 -2.08813 -0.00126 0.00000 -0.00103 -0.00107 -2.08920 D56 -2.18090 0.00169 0.00000 0.00371 0.00378 -2.17712 D57 0.00016 0.00000 0.00000 0.00003 0.00003 0.00018 D58 2.01388 0.00044 0.00000 0.00274 0.00277 2.01665 D59 2.08852 0.00126 0.00000 0.00101 0.00105 2.08957 D60 -2.01360 -0.00043 0.00000 -0.00267 -0.00270 -2.01630 D61 0.00011 0.00000 0.00000 0.00005 0.00005 0.00016 D62 -0.00004 0.00001 0.00000 0.00006 0.00006 0.00001 D63 1.80798 0.00073 0.00000 -0.02906 -0.02870 1.77928 D64 -1.92077 -0.00469 0.00000 -0.01484 -0.01477 -1.93555 D65 -1.80715 -0.00074 0.00000 0.02884 0.02849 -1.77866 D66 0.00087 -0.00001 0.00000 -0.00027 -0.00027 0.00061 D67 2.55531 -0.00543 0.00000 0.01395 0.01366 2.56896 D68 1.92035 0.00471 0.00000 0.01505 0.01499 1.93534 D69 -2.55481 0.00543 0.00000 -0.01406 -0.01376 -2.56858 D70 -0.00038 0.00001 0.00000 0.00016 0.00016 -0.00022 D71 1.89198 0.00056 0.00000 0.01033 0.01042 1.90240 D72 -2.77827 0.00591 0.00000 0.02804 0.02814 -2.75013 D73 -0.09638 -0.00020 0.00000 0.01264 0.01255 -0.08382 D74 -1.89189 -0.00055 0.00000 -0.01044 -0.01052 -1.90241 D75 0.09698 0.00019 0.00000 -0.01290 -0.01281 0.08417 D76 2.77806 -0.00592 0.00000 -0.02811 -0.02821 2.74985 D77 -0.15304 -0.00081 0.00000 0.01907 0.01907 -0.13397 D78 -2.17592 -0.00389 0.00000 -0.01853 -0.01881 -2.19473 D79 1.88855 0.00386 0.00000 0.05152 0.05174 1.94029 D80 0.15281 0.00081 0.00000 -0.01897 -0.01897 0.13384 D81 2.17565 0.00390 0.00000 0.01866 0.01894 2.19459 D82 -1.88881 -0.00385 0.00000 -0.05142 -0.05164 -1.94045 Item Value Threshold Converged? Maximum Force 0.015169 0.000450 NO RMS Force 0.003561 0.000300 NO Maximum Displacement 0.190991 0.001800 NO RMS Displacement 0.039247 0.001200 NO Predicted change in Energy=-4.135482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656754 -0.704169 1.485279 2 6 0 -1.031789 -1.361870 0.324292 3 6 0 -1.032142 1.361976 0.323998 4 6 0 -0.656795 0.704612 1.485065 5 1 0 -0.181157 -1.247856 2.296853 6 1 0 -0.181104 1.248570 2.296403 7 6 0 -2.098384 -0.776240 -0.574725 8 1 0 -2.002070 -1.169590 -1.597072 9 1 0 -3.075603 -1.135567 -0.215941 10 6 0 -2.098695 0.775877 -0.574763 11 1 0 -2.002729 1.169255 -1.597132 12 1 0 -3.076008 1.134814 -0.215840 13 1 0 -0.881259 2.436559 0.240435 14 1 0 -0.880834 -2.436469 0.241088 15 6 0 0.672708 0.693623 -0.964060 16 1 0 0.318845 1.377991 -1.717545 17 6 0 0.672616 -0.693945 -0.963687 18 1 0 0.319102 -1.378635 -1.717051 19 8 0 1.790066 -1.150810 -0.264574 20 8 0 1.790003 1.150822 -0.264989 21 6 0 2.442433 0.000110 0.278760 22 1 0 3.494838 0.000071 -0.036264 23 1 0 2.339088 0.000336 1.370911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386042 0.000000 3 C 2.399677 2.723847 0.000000 4 C 1.408781 2.399659 1.386034 0.000000 5 H 1.086481 2.151179 3.380467 2.167340 0.000000 6 H 2.167338 3.380427 2.151165 1.086481 2.496426 7 C 2.515374 1.512884 2.552753 2.917848 3.484844 8 H 3.395199 2.161032 3.322664 3.849931 4.299360 9 H 2.988492 2.126086 3.271848 3.482860 3.834652 10 C 2.917791 2.552754 1.512885 2.515362 4.002327 11 H 3.850015 3.322828 2.160999 3.395197 4.931902 12 H 3.482593 3.271698 2.126127 2.988435 4.513414 13 H 3.385884 3.802335 1.088336 2.144557 4.277138 14 H 2.144548 1.088335 3.802362 3.385862 2.475584 15 C 3.117780 2.964830 2.238817 2.786739 3.889984 16 H 3.942749 3.674256 2.448126 3.414971 4.822911 17 C 2.786532 2.238305 2.964986 3.117640 3.415679 18 H 3.414984 2.447912 3.674601 3.942822 4.047072 19 O 3.041118 2.890359 3.824313 3.534255 3.233580 20 O 3.534268 3.824054 2.890673 3.041153 4.025191 21 C 3.399508 3.731927 3.732210 3.399516 3.537420 22 H 4.477362 4.740806 4.741110 4.477374 4.529205 23 H 3.079688 3.783363 3.783554 3.079668 2.960910 6 7 8 9 10 6 H 0.000000 7 C 4.002399 0.000000 8 H 4.931791 1.099633 0.000000 9 H 4.513768 1.101271 1.749615 0.000000 10 C 3.484852 1.552117 2.199839 2.176400 0.000000 11 H 4.299328 2.199868 2.338845 2.893260 1.099633 12 H 3.834680 2.176391 2.893341 2.270381 1.101273 13 H 2.475588 3.530999 4.199638 4.217050 2.214625 14 H 4.277084 2.214574 2.498197 2.591955 3.531000 15 C 3.415784 3.160859 3.320649 4.237388 2.799821 16 H 4.047034 3.433620 3.448381 4.482752 2.740985 17 C 3.889780 2.799376 2.789509 3.847506 3.160981 18 H 4.822886 2.740808 2.333653 3.719737 3.434019 19 O 4.025064 3.918742 4.019478 4.865936 4.350954 20 O 3.233504 4.350754 4.640967 5.376254 3.918995 21 C 3.537299 4.685101 4.963925 5.655370 4.685313 22 H 4.529088 5.672454 5.832687 6.670282 5.672696 23 H 2.960742 4.907110 5.387328 5.755628 4.907243 11 12 13 14 15 11 H 0.000000 12 H 1.749595 0.000000 13 H 2.498080 2.592229 0.000000 14 H 4.199874 4.216828 4.873027 0.000000 15 C 2.790155 3.848033 2.627441 3.696397 0.000000 16 H 2.334047 3.720119 2.528735 4.452592 1.077645 17 C 3.321179 4.237431 3.696551 2.626990 1.387568 18 H 3.449206 4.483061 4.452900 2.528472 2.232999 19 O 4.641519 5.376349 4.501136 3.007045 2.267091 20 O 4.019920 4.866286 3.007359 4.500905 1.395019 21 C 4.964406 5.655561 4.121247 4.120975 2.271010 22 H 5.833227 6.670526 5.016299 5.015990 3.050613 23 H 5.387673 5.755700 4.193303 4.193139 2.951196 16 17 18 19 20 16 H 0.000000 17 C 2.233019 0.000000 18 H 2.756626 1.077650 0.000000 19 O 3.266566 1.395055 2.079743 0.000000 20 O 2.079863 2.267134 3.266525 2.301632 0.000000 21 C 3.223882 2.271043 3.223776 1.430178 1.430198 22 H 3.848676 3.050690 3.848529 2.069517 2.069543 23 H 3.939274 2.951187 3.939215 2.073975 2.073953 21 22 23 21 C 0.000000 22 H 1.098543 0.000000 23 H 1.097030 1.820961 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 -0.700457 -0.704193 1.465355 2 6 0 -1.042002 -1.361877 0.294069 3 6 0 -1.042368 1.361970 0.293813 4 6 0 -0.700503 0.704588 1.465165 5 1 0 -0.248350 -1.247891 2.290239 6 1 0 -0.248304 1.248535 2.289835 7 6 0 -2.082353 -0.776238 -0.635187 8 1 0 -1.956727 -1.169569 -1.654354 9 1 0 -3.069467 -1.135579 -0.304611 10 6 0 -2.082676 0.775878 -0.635206 11 1 0 -1.957401 1.169276 -1.654392 12 1 0 -3.069893 1.134803 -0.304481 13 1 0 -0.889157 2.436555 0.214635 14 1 0 -0.888712 -2.436473 0.215214 15 6 0 0.698762 0.693652 -0.944783 16 1 0 0.366671 1.378031 -1.708105 17 6 0 0.698670 -0.693916 -0.944437 18 1 0 0.366935 -1.378595 -1.707652 19 8 0 1.795593 -1.150785 -0.213541 20 8 0 1.795524 1.150847 -0.213917 21 6 0 2.432084 0.000130 0.348318 22 1 0 3.493100 0.000104 0.063636 23 1 0 2.297429 0.000336 1.437052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9384054 1.0402848 0.9658218 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9476184094 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= 225 RedAO= T EigKep= 9.77D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.000005 0.013851 -0.000004 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=329173426. 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) = -500.506948301 A.U. after 13 cycles NFock= 13 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 -0.002816180 0.004556760 0.004881086 2 6 0.004444497 0.000578438 -0.006663391 3 6 0.004446677 -0.000583229 -0.006647916 4 6 -0.002824900 -0.004548549 0.004870970 5 1 0.000811971 0.000016421 -0.000394803 6 1 0.000807000 -0.000016377 -0.000391136 7 6 -0.004656104 -0.002824630 0.000144973 8 1 0.000391834 0.000003266 0.001472999 9 1 0.001564985 0.000623772 -0.001116378 10 6 -0.004643573 0.002829269 0.000142859 11 1 0.000391333 -0.000009687 0.001470784 12 1 0.001567929 -0.000619836 -0.001111407 13 1 -0.000912996 0.000050029 0.001929495 14 1 -0.000911542 -0.000052297 0.001930251 15 6 0.000573865 0.006607448 0.006654816 16 1 0.000003438 -0.002539585 -0.004454293 17 6 0.000612347 -0.006615517 0.006646405 18 1 -0.000012702 0.002546057 -0.004460384 19 8 0.001744559 0.004332345 -0.000181085 20 8 0.001737501 -0.004331179 -0.000198953 21 6 -0.005734624 -0.000004297 -0.006404437 22 1 0.000524415 0.000001559 0.002454852 23 1 0.002890272 -0.000000180 -0.000575308 ------------------------------------------------------------------- Cartesian Forces: Max 0.006663391 RMS 0.003135418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003756763 RMS 0.001146809 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 --- -0.04014 0.00021 0.00188 0.00249 0.00407 Eigenvalues --- 0.01336 0.01397 0.01493 0.01575 0.02271 Eigenvalues --- 0.02363 0.02509 0.02846 0.03231 0.03469 Eigenvalues --- 0.03552 0.03984 0.04265 0.04616 0.05129 Eigenvalues --- 0.05135 0.05432 0.07107 0.07207 0.07367 Eigenvalues --- 0.07569 0.07789 0.08408 0.09179 0.09435 Eigenvalues --- 0.09510 0.10004 0.10476 0.10878 0.11686 Eigenvalues --- 0.11735 0.12638 0.14489 0.18555 0.19056 Eigenvalues --- 0.23532 0.25308 0.25725 0.26064 0.28473 Eigenvalues --- 0.29688 0.29917 0.30247 0.31297 0.31682 Eigenvalues --- 0.32011 0.32542 0.33700 0.35082 0.35086 Eigenvalues --- 0.35788 0.35865 0.37433 0.38579 0.38943 Eigenvalues --- 0.41345 0.41603 0.43685 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D72 1 0.55973 0.55959 0.17843 -0.17840 -0.14487 D76 R18 D1 D29 D4 1 0.14486 -0.12737 0.11985 -0.11983 0.11638 RFO step: Lambda0=5.341681917D-04 Lambda=-2.31705924D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03422987 RMS(Int)= 0.00046196 Iteration 2 RMS(Cart)= 0.00050792 RMS(Int)= 0.00009374 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61924 0.00376 0.00000 -0.00425 -0.00429 2.61495 R2 2.66221 -0.00343 0.00000 0.00307 0.00297 2.66518 R3 2.05315 0.00005 0.00000 0.00040 0.00040 2.05355 R4 2.85894 0.00113 0.00000 0.00280 0.00280 2.86173 R5 2.05665 -0.00022 0.00000 -0.00037 -0.00037 2.05628 R6 4.22978 0.00090 0.00000 0.10726 0.10730 4.33708 R7 2.61922 0.00374 0.00000 -0.00421 -0.00426 2.61497 R8 2.85894 0.00113 0.00000 0.00281 0.00280 2.86174 R9 2.05666 -0.00023 0.00000 -0.00038 -0.00038 2.05628 R10 4.23075 0.00090 0.00000 0.10617 0.10621 4.33696 R11 2.05315 0.00005 0.00000 0.00040 0.00040 2.05355 R12 2.07801 -0.00134 0.00000 -0.00412 -0.00412 2.07388 R13 2.08110 -0.00196 0.00000 -0.00652 -0.00652 2.07459 R14 2.93308 0.00099 0.00000 0.00979 0.00977 2.94285 R15 2.07801 -0.00134 0.00000 -0.00412 -0.00412 2.07388 R16 2.08110 -0.00196 0.00000 -0.00652 -0.00652 2.07458 R17 2.03645 0.00150 0.00000 0.00425 0.00425 2.04071 R18 2.62212 0.00182 0.00000 -0.00946 -0.00939 2.61273 R19 2.63620 -0.00136 0.00000 -0.01118 -0.01120 2.62501 R20 2.03646 0.00150 0.00000 0.00423 0.00423 2.04070 R21 2.63627 -0.00134 0.00000 -0.01129 -0.01131 2.62496 R22 2.70265 -0.00343 0.00000 -0.01134 -0.01130 2.69135 R23 2.70268 -0.00343 0.00000 -0.01141 -0.01136 2.69132 R24 2.07595 -0.00020 0.00000 0.00265 0.00265 2.07860 R25 2.07309 -0.00084 0.00000 0.00084 0.00084 2.07393 A1 2.06506 -0.00010 0.00000 0.00309 0.00303 2.06809 A2 2.10212 -0.00008 0.00000 -0.00569 -0.00584 2.09628 A3 2.09502 0.00005 0.00000 -0.00308 -0.00326 2.09176 A4 2.09998 -0.00012 0.00000 0.00268 0.00274 2.10272 A5 2.08867 -0.00031 0.00000 -0.00991 -0.01001 2.07866 A6 1.70556 0.00110 0.00000 0.00282 0.00284 1.70840 A7 2.02035 -0.00019 0.00000 0.00427 0.00430 2.02465 A8 1.65027 0.00032 0.00000 -0.00877 -0.00884 1.64142 A9 1.71634 0.00007 0.00000 0.01355 0.01364 1.72998 A10 2.09997 -0.00012 0.00000 0.00264 0.00270 2.10267 A11 2.08870 -0.00031 0.00000 -0.00994 -0.01004 2.07865 A12 1.70535 0.00110 0.00000 0.00307 0.00309 1.70843 A13 2.02043 -0.00019 0.00000 0.00420 0.00422 2.02465 A14 1.65028 0.00032 0.00000 -0.00870 -0.00878 1.64150 A15 1.71632 0.00007 0.00000 0.01358 0.01367 1.72999 A16 2.06509 -0.00010 0.00000 0.00304 0.00298 2.06807 A17 2.09501 0.00005 0.00000 -0.00307 -0.00325 2.09176 A18 2.10211 -0.00008 0.00000 -0.00566 -0.00582 2.09629 A19 1.93078 -0.00056 0.00000 -0.00560 -0.00557 1.92520 A20 1.88146 0.00056 0.00000 0.00271 0.00273 1.88419 A21 1.96844 -0.00042 0.00000 0.00023 0.00015 1.96860 A22 1.83786 -0.00013 0.00000 0.00022 0.00021 1.83807 A23 1.93660 0.00053 0.00000 0.00192 0.00192 1.93852 A24 1.90299 0.00005 0.00000 0.00067 0.00070 1.90369 A25 1.96844 -0.00042 0.00000 0.00023 0.00015 1.96860 A26 1.93073 -0.00055 0.00000 -0.00556 -0.00553 1.92520 A27 1.88151 0.00056 0.00000 0.00264 0.00266 1.88418 A28 1.93664 0.00053 0.00000 0.00187 0.00188 1.93852 A29 1.90297 0.00005 0.00000 0.00069 0.00072 1.90369 A30 1.83783 -0.00013 0.00000 0.00027 0.00026 1.83808 A31 1.53342 0.00088 0.00000 0.00987 0.00950 1.54292 A32 1.87373 -0.00033 0.00000 -0.00491 -0.00485 1.86889 A33 1.79645 0.00232 0.00000 0.01273 0.01271 1.80916 A34 2.25910 -0.00152 0.00000 -0.03896 -0.03893 2.22017 A35 1.98804 0.00121 0.00000 0.02892 0.02884 2.01688 A36 1.90462 -0.00103 0.00000 0.00216 0.00204 1.90666 A37 1.87403 -0.00034 0.00000 -0.00526 -0.00519 1.86884 A38 1.53367 0.00088 0.00000 0.00952 0.00912 1.54279 A39 1.79656 0.00233 0.00000 0.01262 0.01261 1.80917 A40 2.25905 -0.00152 0.00000 -0.03886 -0.03883 2.22022 A41 1.90453 -0.00103 0.00000 0.00228 0.00217 1.90669 A42 1.98780 0.00122 0.00000 0.02916 0.02909 2.01690 A43 1.86734 0.00060 0.00000 -0.00233 -0.00273 1.86461 A44 1.86732 0.00060 0.00000 -0.00231 -0.00270 1.86462 A45 1.87021 0.00084 0.00000 0.00781 0.00747 1.87767 A46 1.90500 0.00035 0.00000 0.00995 0.00988 1.91488 A47 1.91284 0.00062 0.00000 0.00455 0.00458 1.91742 A48 1.90501 0.00035 0.00000 0.00994 0.00987 1.91488 A49 1.91278 0.00062 0.00000 0.00463 0.00466 1.91745 A50 1.95599 -0.00263 0.00000 -0.03494 -0.03493 1.92106 D1 -0.60114 -0.00131 0.00000 0.01102 0.01101 -0.59013 D2 2.96165 0.00041 0.00000 0.01803 0.01795 2.97960 D3 1.14262 -0.00028 0.00000 0.00303 0.00295 1.14557 D4 2.75903 -0.00062 0.00000 0.04052 0.04054 2.79957 D5 0.03864 0.00110 0.00000 0.04753 0.04748 0.08612 D6 -1.78039 0.00041 0.00000 0.03253 0.03248 -1.74791 D7 0.00024 0.00000 0.00000 -0.00021 -0.00021 0.00003 D8 -2.92377 0.00070 0.00000 0.02960 0.02966 -2.89411 D9 2.92417 -0.00071 0.00000 -0.02993 -0.02999 2.89418 D10 0.00015 0.00000 0.00000 -0.00012 -0.00012 0.00003 D11 2.75075 0.00110 0.00000 -0.01285 -0.01285 2.73791 D12 -1.53150 0.00096 0.00000 -0.01401 -0.01400 -1.54551 D13 0.57024 0.00115 0.00000 -0.01121 -0.01118 0.55905 D14 -0.79629 -0.00058 0.00000 -0.02287 -0.02289 -0.81918 D15 1.20464 -0.00071 0.00000 -0.02404 -0.02405 1.18059 D16 -2.97681 -0.00053 0.00000 -0.02123 -0.02123 -2.99804 D17 0.97583 -0.00037 0.00000 -0.01132 -0.01129 0.96453 D18 2.97676 -0.00050 0.00000 -0.01249 -0.01245 2.96431 D19 -1.20469 -0.00032 0.00000 -0.00968 -0.00963 -1.21432 D20 -0.99565 0.00027 0.00000 0.00283 0.00280 -0.99286 D21 3.00336 0.00164 0.00000 0.04199 0.04199 3.04534 D22 1.01304 0.00004 0.00000 0.00900 0.00884 1.02187 D23 1.12417 0.00041 0.00000 0.00425 0.00426 1.12844 D24 -1.16000 0.00178 0.00000 0.04341 0.04345 -1.11655 D25 3.13286 0.00017 0.00000 0.01042 0.01030 -3.14002 D26 -3.11890 0.00029 0.00000 0.00905 0.00902 -3.10988 D27 0.88011 0.00166 0.00000 0.04820 0.04821 0.92832 D28 -1.11021 0.00006 0.00000 0.01522 0.01506 -1.09515 D29 0.60089 0.00131 0.00000 -0.01071 -0.01070 0.59019 D30 -2.75920 0.00062 0.00000 -0.04030 -0.04032 -2.79951 D31 -2.96164 -0.00040 0.00000 -0.01812 -0.01804 -2.97968 D32 -0.03854 -0.00110 0.00000 -0.04771 -0.04766 -0.08620 D33 -1.14275 0.00028 0.00000 -0.00294 -0.00286 -1.14561 D34 1.78035 -0.00041 0.00000 -0.03253 -0.03248 1.74787 D35 -0.57046 -0.00114 0.00000 0.01112 0.01109 -0.55937 D36 -2.75100 -0.00110 0.00000 0.01278 0.01278 -2.73822 D37 1.53129 -0.00096 0.00000 0.01390 0.01389 1.54519 D38 2.97633 0.00053 0.00000 0.02151 0.02151 2.99785 D39 0.79580 0.00058 0.00000 0.02318 0.02320 0.81900 D40 -1.20509 0.00071 0.00000 0.02430 0.02431 -1.18078 D41 1.20422 0.00032 0.00000 0.00991 0.00986 1.21408 D42 -0.97632 0.00037 0.00000 0.01157 0.01155 -0.96477 D43 -2.97721 0.00051 0.00000 0.01270 0.01266 -2.96455 D44 -3.00348 -0.00164 0.00000 -0.04201 -0.04201 -3.04549 D45 0.99564 -0.00027 0.00000 -0.00297 -0.00293 0.99271 D46 -1.01298 -0.00004 0.00000 -0.00919 -0.00902 -1.02200 D47 1.15992 -0.00177 0.00000 -0.04344 -0.04349 1.11643 D48 -1.12414 -0.00041 0.00000 -0.00440 -0.00441 -1.12855 D49 -3.13276 -0.00018 0.00000 -0.01062 -0.01050 3.13992 D50 -0.88026 -0.00166 0.00000 -0.04818 -0.04819 -0.92846 D51 3.11886 -0.00029 0.00000 -0.00914 -0.00912 3.10974 D52 1.11024 -0.00006 0.00000 -0.01536 -0.01521 1.09503 D53 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00021 D54 2.17752 -0.00064 0.00000 -0.00573 -0.00575 2.17177 D55 -2.08920 -0.00047 0.00000 -0.00394 -0.00395 -2.09315 D56 -2.17712 0.00064 0.00000 0.00574 0.00576 -2.17136 D57 0.00018 0.00000 0.00000 0.00002 0.00002 0.00020 D58 2.01665 0.00017 0.00000 0.00181 0.00182 2.01847 D59 2.08957 0.00047 0.00000 0.00400 0.00400 2.09358 D60 -2.01630 -0.00017 0.00000 -0.00172 -0.00174 -2.01804 D61 0.00016 0.00000 0.00000 0.00006 0.00006 0.00022 D62 0.00001 0.00000 0.00000 0.00007 0.00007 0.00009 D63 1.77928 0.00017 0.00000 -0.01070 -0.01063 1.76864 D64 -1.93555 -0.00204 0.00000 -0.01302 -0.01297 -1.94851 D65 -1.77866 -0.00017 0.00000 0.01005 0.01000 -1.76866 D66 0.00061 -0.00001 0.00000 -0.00072 -0.00071 -0.00010 D67 2.56896 -0.00222 0.00000 -0.00304 -0.00304 2.56592 D68 1.93534 0.00205 0.00000 0.01340 0.01335 1.94869 D69 -2.56858 0.00222 0.00000 0.00263 0.00264 -2.56594 D70 -0.00022 0.00000 0.00000 0.00031 0.00031 0.00009 D71 1.90240 0.00031 0.00000 0.03094 0.03092 1.93332 D72 -2.75013 0.00267 0.00000 0.05528 0.05557 -2.69455 D73 -0.08382 -0.00002 0.00000 0.02952 0.02942 -0.05440 D74 -1.90241 -0.00031 0.00000 -0.03104 -0.03102 -1.93343 D75 0.08417 0.00001 0.00000 -0.03001 -0.02991 0.05426 D76 2.74985 -0.00268 0.00000 -0.05500 -0.05526 2.69459 D77 -0.13397 -0.00015 0.00000 0.04712 0.04710 -0.08687 D78 -2.19473 -0.00122 0.00000 0.02564 0.02560 -2.16913 D79 1.94029 0.00142 0.00000 0.05964 0.05963 1.99992 D80 0.13384 0.00015 0.00000 -0.04693 -0.04691 0.08693 D81 2.19459 0.00122 0.00000 -0.02545 -0.02540 2.16919 D82 -1.94045 -0.00142 0.00000 -0.05941 -0.05940 -1.99985 Item Value Threshold Converged? Maximum Force 0.003757 0.000450 NO RMS Force 0.001147 0.000300 NO Maximum Displacement 0.211159 0.001800 NO RMS Displacement 0.034199 0.001200 NO Predicted change in Energy=-9.717691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705081 -0.705028 1.508757 2 6 0 -1.063947 -1.365324 0.346843 3 6 0 -1.064018 1.365269 0.346451 4 6 0 -0.705095 0.705324 1.508559 5 1 0 -0.214843 -1.245772 2.313843 6 1 0 -0.214842 1.246308 2.313474 7 6 0 -2.109725 -0.778835 -0.578184 8 1 0 -1.983597 -1.173419 -1.594449 9 1 0 -3.093257 -1.137652 -0.247832 10 6 0 -2.109879 0.778454 -0.578285 11 1 0 -1.984036 1.172926 -1.594628 12 1 0 -3.093405 1.137125 -0.247764 13 1 0 -0.922728 2.442408 0.284397 14 1 0 -0.922563 -2.442467 0.285087 15 6 0 0.700967 0.691167 -0.956440 16 1 0 0.336106 1.343992 -1.735457 17 6 0 0.701099 -0.691432 -0.956193 18 1 0 0.336297 -1.344646 -1.734908 19 8 0 1.814271 -1.149061 -0.262697 20 8 0 1.814147 1.149219 -0.263188 21 6 0 2.486410 0.000234 0.242969 22 1 0 3.531264 0.000220 -0.100780 23 1 0 2.450829 0.000455 1.339867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383770 0.000000 3 C 2.401233 2.730593 0.000000 4 C 1.410352 2.401237 1.383780 0.000000 5 H 1.086692 2.145777 3.377760 2.166934 0.000000 6 H 2.166937 3.377756 2.145793 1.086692 2.492080 7 C 2.516703 1.514363 2.558444 2.920652 3.488901 8 H 3.388788 2.156664 3.325305 3.846155 4.290510 9 H 2.996023 2.126869 3.276522 3.490672 3.854756 10 C 2.920603 2.558441 1.514369 2.516681 4.006626 11 H 3.846224 3.325446 2.156668 3.388822 4.925068 12 H 3.490414 3.276356 2.126865 2.995856 4.530580 13 H 3.384196 3.810861 1.088137 2.136211 4.268773 14 H 2.136203 1.088137 3.810857 3.384194 2.459431 15 C 3.162836 3.007095 2.295019 2.837856 3.909627 16 H 3.975863 3.692766 2.509013 3.466358 4.838104 17 C 2.837871 2.295086 3.007082 3.162801 3.440840 18 H 3.466258 2.508944 3.692774 3.975796 4.087287 19 O 3.111648 2.949991 3.870073 3.594899 3.281039 20 O 3.595071 3.870205 2.949944 3.111705 4.061264 21 C 3.505030 3.805335 3.805203 3.504935 3.624613 22 H 4.586351 4.814669 4.814561 4.586271 4.627766 23 H 3.238209 3.899371 3.899198 3.238078 3.099599 6 7 8 9 10 6 H 0.000000 7 C 4.006678 0.000000 8 H 4.924981 1.097452 0.000000 9 H 4.530875 1.097824 1.745280 0.000000 10 C 3.488885 1.557289 2.204165 2.178921 0.000000 11 H 4.290535 2.204162 2.346345 2.895342 1.097451 12 H 3.854606 2.178923 2.895488 2.274777 1.097822 13 H 2.459453 3.539691 4.210666 4.220343 2.218624 14 H 4.268757 2.218617 2.503784 2.588138 3.539698 15 C 3.440817 3.194366 3.330258 4.271164 2.837512 16 H 4.087411 3.439152 3.426115 4.486883 2.764367 17 C 3.909541 2.837475 2.801298 3.885617 3.194522 18 H 4.837995 2.764268 2.330441 3.743806 3.439346 19 O 4.061004 3.954029 4.024669 4.907564 4.383362 20 O 3.281068 4.383308 4.646479 5.414114 3.954077 21 C 3.624425 4.733466 4.973382 5.715624 4.733493 22 H 4.627599 5.714508 5.832853 6.723144 5.714556 23 H 3.099333 5.008479 5.445395 5.878177 5.008457 11 12 13 14 15 11 H 0.000000 12 H 1.745286 0.000000 13 H 2.503736 2.588204 0.000000 14 H 4.210834 4.220186 4.884875 0.000000 15 C 2.801539 3.885661 2.691265 3.741243 0.000000 16 H 2.330699 3.744005 2.621258 4.472597 1.079895 17 C 3.330673 4.271271 3.741234 2.691315 1.382599 18 H 3.426630 4.487053 4.472640 2.621130 2.209871 19 O 4.646806 5.414070 4.548530 3.076236 2.259903 20 O 4.024859 4.907591 3.076145 4.548670 1.389093 21 C 4.973616 5.715565 4.193822 4.194003 2.259153 22 H 5.833126 6.723125 5.094181 5.094329 3.036469 23 H 5.445546 5.878020 4.296281 4.296534 2.968522 16 17 18 19 20 16 H 0.000000 17 C 2.209847 0.000000 18 H 2.688638 1.079891 0.000000 19 O 3.251047 1.389070 2.095248 0.000000 20 O 2.095261 2.259896 3.251056 2.298280 0.000000 21 C 3.216156 2.259143 3.216160 1.424201 1.424184 22 H 3.832353 3.036437 3.832343 2.072469 2.072455 23 H 3.966706 2.968527 3.966709 2.072391 2.072392 21 22 23 21 C 0.000000 22 H 1.099947 0.000000 23 H 1.097475 1.800779 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 -0.771227 -0.705259 1.471400 2 6 0 -1.078544 -1.365306 0.294662 3 6 0 -1.078418 1.365287 0.294795 4 6 0 -0.771139 0.705094 1.471474 5 1 0 -0.317008 -1.246192 2.297218 6 1 0 -0.316826 1.245887 2.297332 7 6 0 -2.082470 -0.778563 -0.675473 8 1 0 -1.911671 -1.172963 -1.685264 9 1 0 -3.079638 -1.137370 -0.388889 10 6 0 -2.082516 0.778726 -0.675280 11 1 0 -1.911947 1.173383 -1.685007 12 1 0 -3.079639 1.137407 -0.388387 13 1 0 -0.934456 2.442427 0.239242 14 1 0 -0.934645 -2.442448 0.238992 15 6 0 0.742267 0.691301 -0.929118 16 1 0 0.412161 1.344302 -1.723342 17 6 0 0.742296 -0.691298 -0.929134 18 1 0 0.412149 -1.344336 -1.723306 19 8 0 1.823770 -1.149142 -0.187308 20 8 0 1.823819 1.149139 -0.187358 21 6 0 2.473030 0.000007 0.347732 22 1 0 3.532028 -0.000020 0.050398 23 1 0 2.389107 0.000021 1.441993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9292500 1.0120962 0.9435588 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.2835010192 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000090 0.008421 0.000032 Ang= -0.97 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=329173426. 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) = -500.507972919 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 -0.000386824 0.000420543 0.000560198 2 6 0.000493193 -0.000001045 -0.000885291 3 6 0.000492979 -0.000001960 -0.000878498 4 6 -0.000389521 -0.000417787 0.000553863 5 1 -0.000032173 0.000000539 0.000051032 6 1 -0.000032685 -0.000000324 0.000051498 7 6 -0.000475815 -0.000105730 0.000189842 8 1 0.000085592 0.000016968 0.000020663 9 1 -0.000048650 -0.000021789 -0.000071268 10 6 -0.000470419 0.000106037 0.000188623 11 1 0.000085411 -0.000017664 0.000020572 12 1 -0.000048702 0.000022259 -0.000070560 13 1 -0.000203228 0.000043343 0.000249409 14 1 -0.000204911 -0.000043848 0.000250419 15 6 -0.000623990 0.001139959 0.000472599 16 1 0.000208055 -0.000248567 -0.000484143 17 6 -0.000633322 -0.001141734 0.000476178 18 1 0.000209046 0.000249294 -0.000487104 19 8 0.000631189 0.000162392 0.000071363 20 8 0.000622461 -0.000158112 0.000069931 21 6 0.000480539 -0.000002406 0.000059147 22 1 0.000061477 -0.000000200 -0.000218888 23 1 0.000180299 -0.000000166 -0.000189585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141734 RMS 0.000377560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000792164 RMS 0.000228987 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 --- -0.03888 0.00021 0.00188 0.00247 0.00407 Eigenvalues --- 0.01336 0.01419 0.01493 0.01590 0.02271 Eigenvalues --- 0.02362 0.02509 0.02803 0.03157 0.03468 Eigenvalues --- 0.03552 0.03984 0.04260 0.04615 0.05128 Eigenvalues --- 0.05134 0.05409 0.07103 0.07186 0.07366 Eigenvalues --- 0.07474 0.07815 0.08407 0.09138 0.09431 Eigenvalues --- 0.09472 0.09975 0.10477 0.10874 0.11675 Eigenvalues --- 0.11713 0.12630 0.14484 0.18549 0.18976 Eigenvalues --- 0.23522 0.25302 0.25724 0.26047 0.28473 Eigenvalues --- 0.29685 0.29902 0.30247 0.31297 0.31680 Eigenvalues --- 0.31961 0.32540 0.33698 0.35082 0.35086 Eigenvalues --- 0.35788 0.35864 0.37423 0.38579 0.38927 Eigenvalues --- 0.41340 0.41598 0.43670 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 -0.56263 -0.56252 -0.17341 0.17328 0.15322 D76 R18 D29 D1 D13 1 -0.15311 0.12485 0.11798 -0.11794 0.11224 RFO step: Lambda0=5.985696563D-06 Lambda=-1.69986089D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02245989 RMS(Int)= 0.00040803 Iteration 2 RMS(Cart)= 0.00048988 RMS(Int)= 0.00009932 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61495 0.00048 0.00000 -0.00026 -0.00028 2.61467 R2 2.66518 -0.00027 0.00000 0.00066 0.00062 2.66580 R3 2.05355 0.00002 0.00000 0.00001 0.00001 2.05356 R4 2.86173 0.00018 0.00000 0.00065 0.00068 2.86241 R5 2.05628 0.00000 0.00000 0.00013 0.00013 2.05641 R6 4.33708 0.00050 0.00000 0.01866 0.01865 4.35574 R7 2.61497 0.00047 0.00000 -0.00036 -0.00038 2.61458 R8 2.86174 0.00017 0.00000 0.00058 0.00061 2.86235 R9 2.05628 0.00000 0.00000 0.00013 0.00013 2.05641 R10 4.33696 0.00050 0.00000 0.02037 0.02036 4.35732 R11 2.05355 0.00002 0.00000 0.00002 0.00002 2.05357 R12 2.07388 -0.00001 0.00000 0.00006 0.00006 2.07394 R13 2.07459 0.00003 0.00000 0.00012 0.00012 2.07470 R14 2.94285 0.00000 0.00000 0.00064 0.00069 2.94354 R15 2.07388 -0.00002 0.00000 0.00007 0.00007 2.07395 R16 2.07458 0.00003 0.00000 0.00013 0.00013 2.07472 R17 2.04071 0.00013 0.00000 0.00078 0.00078 2.04149 R18 2.61273 0.00079 0.00000 0.00043 0.00043 2.61316 R19 2.62501 0.00070 0.00000 0.00061 0.00062 2.62562 R20 2.04070 0.00013 0.00000 0.00083 0.00083 2.04153 R21 2.62496 0.00071 0.00000 0.00084 0.00085 2.62581 R22 2.69135 0.00006 0.00000 -0.00015 -0.00016 2.69119 R23 2.69132 0.00006 0.00000 -0.00001 -0.00002 2.69129 R24 2.07860 0.00013 0.00000 0.00190 0.00190 2.08050 R25 2.07393 -0.00019 0.00000 -0.00022 -0.00022 2.07371 A1 2.06809 -0.00001 0.00000 0.00054 0.00056 2.06865 A2 2.09628 0.00003 0.00000 0.00033 0.00032 2.09660 A3 2.09176 -0.00003 0.00000 -0.00043 -0.00044 2.09132 A4 2.10272 -0.00012 0.00000 0.00002 0.00001 2.10274 A5 2.07866 -0.00001 0.00000 -0.00177 -0.00180 2.07685 A6 1.70840 0.00034 0.00000 0.00030 0.00033 1.70873 A7 2.02465 0.00000 0.00000 -0.00017 -0.00014 2.02451 A8 1.64142 -0.00003 0.00000 -0.00093 -0.00096 1.64046 A9 1.72998 -0.00001 0.00000 0.00537 0.00538 1.73536 A10 2.10267 -0.00012 0.00000 0.00026 0.00026 2.10293 A11 2.07865 -0.00001 0.00000 -0.00172 -0.00175 2.07690 A12 1.70843 0.00034 0.00000 -0.00010 -0.00007 1.70836 A13 2.02465 0.00000 0.00000 -0.00013 -0.00010 2.02455 A14 1.64150 -0.00003 0.00000 -0.00134 -0.00138 1.64012 A15 1.72999 -0.00001 0.00000 0.00539 0.00540 1.73539 A16 2.06807 0.00000 0.00000 0.00066 0.00067 2.06875 A17 2.09176 -0.00003 0.00000 -0.00046 -0.00047 2.09129 A18 2.09629 0.00003 0.00000 0.00027 0.00026 2.09656 A19 1.92520 -0.00006 0.00000 -0.00126 -0.00126 1.92394 A20 1.88419 0.00006 0.00000 0.00074 0.00074 1.88493 A21 1.96860 0.00000 0.00000 0.00038 0.00037 1.96896 A22 1.83807 0.00000 0.00000 0.00000 0.00000 1.83807 A23 1.93852 0.00002 0.00000 -0.00102 -0.00102 1.93751 A24 1.90369 -0.00002 0.00000 0.00124 0.00124 1.90492 A25 1.96860 0.00000 0.00000 0.00038 0.00037 1.96897 A26 1.92520 -0.00006 0.00000 -0.00128 -0.00127 1.92393 A27 1.88418 0.00006 0.00000 0.00081 0.00082 1.88499 A28 1.93852 0.00002 0.00000 -0.00100 -0.00099 1.93753 A29 1.90369 -0.00002 0.00000 0.00121 0.00121 1.90490 A30 1.83808 0.00000 0.00000 -0.00007 -0.00007 1.83801 A31 1.54292 -0.00003 0.00000 0.00272 0.00269 1.54561 A32 1.86889 -0.00011 0.00000 -0.00128 -0.00127 1.86762 A33 1.80916 0.00078 0.00000 0.00215 0.00225 1.81141 A34 2.22017 -0.00005 0.00000 -0.00565 -0.00560 2.21457 A35 2.01688 0.00004 0.00000 0.00345 0.00354 2.02041 A36 1.90666 -0.00028 0.00000 0.00035 0.00017 1.90683 A37 1.86884 -0.00011 0.00000 -0.00084 -0.00083 1.86801 A38 1.54279 -0.00003 0.00000 0.00337 0.00334 1.54613 A39 1.80917 0.00078 0.00000 0.00218 0.00228 1.81145 A40 2.22022 -0.00005 0.00000 -0.00598 -0.00593 2.21429 A41 1.90669 -0.00029 0.00000 0.00019 0.00002 1.90671 A42 2.01690 0.00004 0.00000 0.00328 0.00336 2.02026 A43 1.86461 0.00037 0.00000 0.00218 0.00150 1.86612 A44 1.86462 0.00037 0.00000 0.00217 0.00148 1.86610 A45 1.87767 -0.00016 0.00000 0.00149 0.00096 1.87863 A46 1.91488 -0.00001 0.00000 0.00084 0.00097 1.91585 A47 1.91742 0.00009 0.00000 -0.00153 -0.00140 1.91603 A48 1.91488 -0.00001 0.00000 0.00084 0.00097 1.91585 A49 1.91745 0.00009 0.00000 -0.00166 -0.00152 1.91593 A50 1.92106 0.00000 0.00000 0.00005 0.00004 1.92110 D1 -0.59013 -0.00023 0.00000 0.00195 0.00195 -0.58819 D2 2.97960 0.00010 0.00000 0.00705 0.00704 2.98664 D3 1.14557 -0.00008 0.00000 0.00104 0.00101 1.14658 D4 2.79957 -0.00020 0.00000 0.00001 0.00002 2.79959 D5 0.08612 0.00013 0.00000 0.00512 0.00512 0.09124 D6 -1.74791 -0.00005 0.00000 -0.00089 -0.00091 -1.74882 D7 0.00003 0.00000 0.00000 0.00009 0.00009 0.00012 D8 -2.89411 0.00002 0.00000 -0.00207 -0.00206 -2.89617 D9 2.89418 -0.00002 0.00000 0.00213 0.00211 2.89629 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 2.73791 0.00019 0.00000 -0.00355 -0.00355 2.73435 D12 -1.54551 0.00019 0.00000 -0.00381 -0.00381 -1.54931 D13 0.55905 0.00021 0.00000 -0.00152 -0.00152 0.55753 D14 -0.81918 -0.00013 0.00000 -0.00889 -0.00889 -0.82807 D15 1.18059 -0.00013 0.00000 -0.00914 -0.00914 1.17144 D16 -2.99804 -0.00011 0.00000 -0.00685 -0.00686 -3.00490 D17 0.96453 -0.00016 0.00000 -0.00334 -0.00335 0.96119 D18 2.96431 -0.00016 0.00000 -0.00360 -0.00360 2.96070 D19 -1.21432 -0.00014 0.00000 -0.00131 -0.00132 -1.21564 D20 -0.99286 0.00011 0.00000 0.00060 0.00063 -0.99223 D21 3.04534 0.00020 0.00000 0.00591 0.00589 3.05124 D22 1.02187 0.00009 0.00000 0.00146 0.00134 1.02322 D23 1.12844 0.00003 0.00000 0.00048 0.00050 1.12894 D24 -1.11655 0.00012 0.00000 0.00579 0.00576 -1.11079 D25 -3.14002 0.00002 0.00000 0.00134 0.00122 -3.13880 D26 -3.10988 0.00003 0.00000 0.00098 0.00102 -3.10886 D27 0.92832 0.00012 0.00000 0.00628 0.00628 0.93460 D28 -1.09515 0.00001 0.00000 0.00184 0.00173 -1.09342 D29 0.59019 0.00023 0.00000 -0.00248 -0.00248 0.58771 D30 -2.79951 0.00020 0.00000 -0.00043 -0.00044 -2.79995 D31 -2.97968 -0.00010 0.00000 -0.00670 -0.00668 -2.98636 D32 -0.08620 -0.00013 0.00000 -0.00464 -0.00464 -0.09083 D33 -1.14561 0.00008 0.00000 -0.00089 -0.00086 -1.14647 D34 1.74787 0.00005 0.00000 0.00116 0.00118 1.74906 D35 -0.55937 -0.00021 0.00000 0.00283 0.00284 -0.55653 D36 -2.73822 -0.00019 0.00000 0.00484 0.00484 -2.73338 D37 1.54519 -0.00019 0.00000 0.00514 0.00514 1.55032 D38 2.99785 0.00011 0.00000 0.00730 0.00731 3.00516 D39 0.81900 0.00013 0.00000 0.00931 0.00931 0.82831 D40 -1.18078 0.00013 0.00000 0.00961 0.00961 -1.17117 D41 1.21408 0.00014 0.00000 0.00194 0.00195 1.21603 D42 -0.96477 0.00016 0.00000 0.00395 0.00395 -0.96082 D43 -2.96455 0.00016 0.00000 0.00425 0.00425 -2.96030 D44 -3.04549 -0.00020 0.00000 -0.00534 -0.00532 -3.05081 D45 0.99271 -0.00011 0.00000 -0.00005 -0.00008 0.99263 D46 -1.02200 -0.00009 0.00000 -0.00089 -0.00077 -1.02278 D47 1.11643 -0.00012 0.00000 -0.00532 -0.00529 1.11114 D48 -1.12855 -0.00003 0.00000 -0.00003 -0.00005 -1.12860 D49 3.13992 -0.00002 0.00000 -0.00087 -0.00074 3.13918 D50 -0.92846 -0.00012 0.00000 -0.00577 -0.00577 -0.93422 D51 3.10974 -0.00003 0.00000 -0.00048 -0.00052 3.10922 D52 1.09503 -0.00001 0.00000 -0.00132 -0.00122 1.09381 D53 0.00021 0.00000 0.00000 -0.00080 -0.00080 -0.00059 D54 2.17177 -0.00007 0.00000 -0.00297 -0.00296 2.16881 D55 -2.09315 -0.00007 0.00000 -0.00290 -0.00289 -2.09604 D56 -2.17136 0.00007 0.00000 0.00138 0.00137 -2.16999 D57 0.00020 0.00000 0.00000 -0.00079 -0.00079 -0.00059 D58 2.01847 0.00000 0.00000 -0.00072 -0.00072 2.01775 D59 2.09358 0.00007 0.00000 0.00122 0.00122 2.09480 D60 -2.01804 0.00000 0.00000 -0.00094 -0.00095 -2.01899 D61 0.00022 0.00000 0.00000 -0.00087 -0.00087 -0.00065 D62 0.00009 0.00000 0.00000 -0.00032 -0.00032 -0.00024 D63 1.76864 -0.00015 0.00000 0.00070 0.00069 1.76934 D64 -1.94851 -0.00071 0.00000 -0.00253 -0.00256 -1.95108 D65 -1.76866 0.00016 0.00000 -0.00027 -0.00026 -1.76892 D66 -0.00010 0.00000 0.00000 0.00076 0.00076 0.00065 D67 2.56592 -0.00056 0.00000 -0.00247 -0.00250 2.56342 D68 1.94869 0.00071 0.00000 0.00170 0.00173 1.95042 D69 -2.56594 0.00056 0.00000 0.00272 0.00275 -2.56319 D70 0.00009 0.00000 0.00000 -0.00051 -0.00051 -0.00042 D71 1.93332 0.00019 0.00000 0.03849 0.03848 1.97180 D72 -2.69455 0.00055 0.00000 0.04366 0.04370 -2.65085 D73 -0.05440 0.00005 0.00000 0.03875 0.03875 -0.01565 D74 -1.93343 -0.00018 0.00000 -0.03814 -0.03813 -1.97155 D75 0.05426 -0.00005 0.00000 -0.03794 -0.03795 0.01631 D76 2.69459 -0.00056 0.00000 -0.04402 -0.04406 2.65053 D77 -0.08687 0.00009 0.00000 0.06119 0.06119 -0.02569 D78 -2.16913 0.00020 0.00000 0.05883 0.05891 -2.11023 D79 1.99992 0.00015 0.00000 0.05921 0.05913 2.05905 D80 0.08693 -0.00009 0.00000 -0.06149 -0.06149 0.02544 D81 2.16919 -0.00020 0.00000 -0.05913 -0.05921 2.10998 D82 -1.99985 -0.00015 0.00000 -0.05959 -0.05951 -2.05936 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.167222 0.001800 NO RMS Displacement 0.022423 0.001200 NO Predicted change in Energy=-8.483569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726916 -0.705087 1.516713 2 6 0 -1.076309 -1.366042 0.352462 3 6 0 -1.077071 1.366210 0.352290 4 6 0 -0.727252 0.705594 1.516549 5 1 0 -0.244436 -1.245329 2.326815 6 1 0 -0.245020 1.246230 2.326540 7 6 0 -2.113401 -0.779070 -0.582571 8 1 0 -1.975458 -1.172845 -1.597649 9 1 0 -3.100288 -1.139095 -0.263529 10 6 0 -2.113507 0.778585 -0.583007 11 1 0 -1.975025 1.171840 -1.598218 12 1 0 -3.100668 1.138627 -0.264804 13 1 0 -0.940515 2.444350 0.296102 14 1 0 -0.939492 -2.444168 0.296581 15 6 0 0.707468 0.691364 -0.942579 16 1 0 0.347497 1.339733 -1.728142 17 6 0 0.707263 -0.691461 -0.942389 18 1 0 0.347530 -1.339709 -1.728186 19 8 0 1.816716 -1.149556 -0.242372 20 8 0 1.816638 1.149453 -0.242306 21 6 0 2.515779 -0.000075 0.224653 22 1 0 3.541525 -0.000036 -0.175271 23 1 0 2.539319 -0.000050 1.321759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383624 0.000000 3 C 2.401825 2.732252 0.000000 4 C 1.410681 2.401794 1.383578 0.000000 5 H 1.086698 2.145846 3.378190 2.166966 0.000000 6 H 2.166953 3.378164 2.145779 1.086702 2.491559 7 C 2.516904 1.514722 2.559331 2.920949 3.489263 8 H 3.387758 2.156091 3.325081 3.845098 4.289884 9 H 2.998419 2.127779 3.278597 3.493259 3.857079 10 C 2.921086 2.559357 1.514689 2.516976 4.007083 11 H 3.844921 3.324708 2.156057 3.387638 4.923771 12 H 3.493963 3.279087 2.127803 2.998973 4.534070 13 H 3.384446 3.813228 1.088205 2.135005 4.268730 14 H 2.135020 1.088208 3.813268 3.384430 2.458082 15 C 3.171065 3.015280 2.305793 2.847093 3.917377 16 H 3.983056 3.698291 2.521565 3.476383 4.845163 17 C 2.846794 2.304957 3.015634 3.171115 3.449666 18 H 3.476571 2.521330 3.698630 3.983306 4.099068 19 O 3.124419 2.961467 3.880297 3.606544 3.295184 20 O 3.605986 3.879511 2.962107 3.124413 4.072271 21 C 3.561114 3.845165 3.845984 3.561490 3.686262 22 H 4.645374 4.844468 4.845243 4.645711 4.705815 23 H 3.347145 3.984750 3.985575 3.347591 3.210942 6 7 8 9 10 6 H 0.000000 7 C 4.006946 0.000000 8 H 4.923982 1.097483 0.000000 9 H 4.533298 1.097886 1.745353 0.000000 10 C 3.489327 1.557656 2.203778 2.180207 0.000000 11 H 4.289776 2.203800 2.344685 2.896210 1.097488 12 H 3.857638 2.180192 2.895768 2.277722 1.097893 13 H 2.458025 3.540928 4.212066 4.221243 2.218900 14 H 4.268730 2.218900 2.505513 2.585726 3.540921 15 C 3.449964 3.201419 3.332039 4.279100 2.845137 16 H 4.098813 3.443498 3.424353 4.491871 2.771780 17 C 3.917574 2.844870 2.803228 3.893414 3.201083 18 H 4.845513 2.771809 2.332629 3.751389 3.443154 19 O 4.073065 3.962172 4.027145 4.917061 4.390947 20 O 3.295265 4.390921 4.648657 5.423474 3.962280 21 C 3.686898 4.763165 4.986721 5.751165 4.763288 22 H 4.706396 5.722847 5.816850 6.739357 5.722927 23 H 3.211751 5.087351 5.502872 5.967892 5.087553 11 12 13 14 15 11 H 0.000000 12 H 1.745327 0.000000 13 H 2.505582 2.585689 0.000000 14 H 4.211662 4.221641 4.888518 0.000000 15 C 2.802942 3.893754 2.706130 3.752273 0.000000 16 H 2.332204 3.751219 2.641348 4.480374 1.080310 17 C 3.331166 4.278864 3.752645 2.705334 1.382824 18 H 3.423307 4.491515 4.480614 2.641200 2.207259 19 O 4.648063 5.423739 4.561627 3.092438 2.260466 20 O 4.026872 4.917369 3.093304 4.560786 1.389419 21 C 4.986337 5.751581 4.233945 4.232926 2.260643 22 H 5.816390 6.739681 5.126978 5.126007 3.016401 23 H 5.502625 5.968519 4.374507 4.373423 2.993486 16 17 18 19 20 16 H 0.000000 17 C 2.207393 0.000000 18 H 2.679442 1.080329 0.000000 19 O 3.250027 1.389518 2.098167 0.000000 20 O 2.098164 2.260485 3.249930 2.299010 0.000000 21 C 3.210910 2.260693 3.210841 1.424117 1.424172 22 H 3.795814 3.016551 3.795771 2.073853 2.073899 23 H 3.987605 2.993467 3.987579 2.071238 2.071213 21 22 23 21 C 0.000000 22 H 1.100952 0.000000 23 H 1.097358 1.801531 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 -0.793771 -0.704893 1.472221 2 6 0 -1.089518 -1.366053 0.293316 3 6 0 -1.090451 1.366199 0.292678 4 6 0 -0.794192 0.705788 1.471819 5 1 0 -0.348802 -1.244974 2.303623 6 1 0 -0.349537 1.246585 2.302928 7 6 0 -2.082809 -0.779302 -0.688254 8 1 0 -1.898570 -1.173224 -1.695900 9 1 0 -3.083229 -1.139350 -0.414614 10 6 0 -2.082998 0.778353 -0.688939 11 1 0 -1.898265 1.171461 -1.696818 12 1 0 -3.083700 1.138372 -0.416265 13 1 0 -0.951540 2.444340 0.242622 14 1 0 -0.950219 -2.444178 0.243920 15 6 0 0.751474 0.691283 -0.919131 16 1 0 0.427757 1.339504 -1.720434 17 6 0 0.751351 -0.691542 -0.918732 18 1 0 0.427969 -1.339938 -1.720054 19 8 0 1.827665 -1.149448 -0.168645 20 8 0 1.827433 1.149561 -0.168945 21 6 0 2.504566 0.000156 0.329676 22 1 0 3.547527 0.000209 -0.022927 23 1 0 2.477916 0.000353 1.426710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9302753 1.0030124 0.9350995 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0396309070 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= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000164 0.002138 -0.000061 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=329173426. 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) = -500.508086962 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 -0.000109070 -0.000057623 -0.000092315 2 6 -0.000054499 -0.000016380 0.000080000 3 6 -0.000039216 0.000022198 0.000062974 4 6 -0.000110054 0.000052848 -0.000078755 5 1 -0.000001073 -0.000016478 -0.000019546 6 1 -0.000003213 0.000016757 -0.000018948 7 6 0.000060297 0.000066272 -0.000030855 8 1 -0.000023437 0.000013235 0.000011299 9 1 0.000039227 0.000016360 0.000013322 10 6 0.000047462 -0.000068331 -0.000029407 11 1 -0.000023215 -0.000013318 0.000011961 12 1 0.000040387 -0.000016247 0.000012578 13 1 0.000001977 -0.000011511 -0.000034417 14 1 0.000007430 0.000012743 -0.000037963 15 6 0.000055972 -0.000167385 -0.000038917 16 1 -0.000036092 0.000071219 0.000088589 17 6 0.000092231 0.000167046 -0.000061889 18 1 -0.000041702 -0.000072320 0.000094681 19 8 -0.000064574 0.000143190 0.000139754 20 8 -0.000040942 -0.000147896 0.000137158 21 6 0.000043104 0.000005281 0.000296827 22 1 -0.000000012 0.000000544 -0.000163669 23 1 0.000159014 -0.000000203 -0.000342461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342461 RMS 0.000088158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338535 RMS 0.000067523 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 --- -0.03895 0.00021 0.00089 0.00188 0.00407 Eigenvalues --- 0.01336 0.01433 0.01493 0.01590 0.02274 Eigenvalues --- 0.02362 0.02509 0.02790 0.03170 0.03468 Eigenvalues --- 0.03552 0.03984 0.04262 0.04614 0.05128 Eigenvalues --- 0.05131 0.05420 0.07102 0.07152 0.07366 Eigenvalues --- 0.07438 0.07817 0.08406 0.09130 0.09426 Eigenvalues --- 0.09471 0.09963 0.10476 0.10872 0.11676 Eigenvalues --- 0.11715 0.12625 0.14483 0.18545 0.18949 Eigenvalues --- 0.23496 0.25302 0.25724 0.26021 0.28472 Eigenvalues --- 0.29675 0.29866 0.30246 0.31297 0.31679 Eigenvalues --- 0.31951 0.32523 0.33680 0.35082 0.35086 Eigenvalues --- 0.35788 0.35864 0.37403 0.38578 0.38923 Eigenvalues --- 0.41339 0.41586 0.43662 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56240 0.56239 0.17309 -0.17296 -0.15186 D76 R18 D29 D1 D13 1 0.15181 -0.12493 -0.11789 0.11787 -0.11215 RFO step: Lambda0=1.481148351D-07 Lambda=-1.31819616D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03614240 RMS(Int)= 0.00145308 Iteration 2 RMS(Cart)= 0.00175206 RMS(Int)= 0.00040495 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00040495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61467 -0.00013 0.00000 -0.00044 -0.00050 2.61417 R2 2.66580 0.00004 0.00000 -0.00016 -0.00030 2.66550 R3 2.05356 -0.00001 0.00000 -0.00026 -0.00026 2.05330 R4 2.86241 -0.00005 0.00000 -0.00043 -0.00034 2.86207 R5 2.05641 -0.00001 0.00000 0.00005 0.00005 2.05647 R6 4.35574 0.00003 0.00000 0.00511 0.00507 4.36081 R7 2.61458 -0.00012 0.00000 0.00044 0.00038 2.61496 R8 2.86235 -0.00004 0.00000 0.00017 0.00027 2.86262 R9 2.05641 -0.00001 0.00000 0.00010 0.00010 2.05651 R10 4.35732 0.00003 0.00000 -0.01052 -0.01055 4.34677 R11 2.05357 -0.00001 0.00000 -0.00032 -0.00032 2.05324 R12 2.07394 -0.00002 0.00000 0.00011 0.00011 2.07406 R13 2.07470 -0.00004 0.00000 -0.00012 -0.00012 2.07458 R14 2.94354 -0.00010 0.00000 -0.00080 -0.00056 2.94299 R15 2.07395 -0.00002 0.00000 0.00002 0.00002 2.07397 R16 2.07472 -0.00004 0.00000 -0.00025 -0.00025 2.07447 R17 2.04149 -0.00001 0.00000 0.00068 0.00068 2.04217 R18 2.61316 -0.00007 0.00000 -0.00004 -0.00006 2.61310 R19 2.62562 0.00006 0.00000 0.00088 0.00093 2.62655 R20 2.04153 -0.00001 0.00000 0.00033 0.00033 2.04186 R21 2.62581 0.00004 0.00000 -0.00106 -0.00105 2.62475 R22 2.69119 -0.00008 0.00000 -0.00182 -0.00190 2.68929 R23 2.69129 -0.00009 0.00000 -0.00292 -0.00297 2.68832 R24 2.08050 0.00006 0.00000 0.00367 0.00367 2.08417 R25 2.07371 -0.00034 0.00000 -0.00223 -0.00223 2.07148 A1 2.06865 0.00000 0.00000 0.00034 0.00041 2.06906 A2 2.09660 -0.00003 0.00000 0.00016 0.00013 2.09673 A3 2.09132 0.00002 0.00000 0.00030 0.00025 2.09157 A4 2.10274 -0.00002 0.00000 0.00156 0.00152 2.10426 A5 2.07685 0.00002 0.00000 0.00026 0.00018 2.07703 A6 1.70873 0.00007 0.00000 -0.00418 -0.00408 1.70465 A7 2.02451 0.00000 0.00000 -0.00060 -0.00048 2.02403 A8 1.64046 -0.00006 0.00000 0.00003 -0.00011 1.64035 A9 1.73536 -0.00001 0.00000 0.00141 0.00143 1.73679 A10 2.10293 -0.00002 0.00000 -0.00044 -0.00048 2.10245 A11 2.07690 0.00002 0.00000 -0.00022 -0.00031 2.07659 A12 1.70836 0.00007 0.00000 -0.00050 -0.00040 1.70796 A13 2.02455 0.00000 0.00000 -0.00106 -0.00095 2.02361 A14 1.64012 -0.00006 0.00000 0.00348 0.00335 1.64346 A15 1.73539 0.00000 0.00000 0.00120 0.00123 1.73662 A16 2.06875 0.00000 0.00000 -0.00066 -0.00059 2.06815 A17 2.09129 0.00002 0.00000 0.00055 0.00051 2.09180 A18 2.09656 -0.00003 0.00000 0.00062 0.00059 2.09714 A19 1.92394 0.00002 0.00000 -0.00024 -0.00022 1.92372 A20 1.88493 -0.00002 0.00000 0.00038 0.00040 1.88533 A21 1.96896 0.00002 0.00000 0.00000 -0.00004 1.96892 A22 1.83807 0.00000 0.00000 -0.00037 -0.00038 1.83769 A23 1.93751 -0.00001 0.00000 0.00008 0.00012 1.93763 A24 1.90492 0.00000 0.00000 0.00013 0.00012 1.90504 A25 1.96897 0.00001 0.00000 0.00000 -0.00004 1.96893 A26 1.92393 0.00002 0.00000 -0.00008 -0.00006 1.92387 A27 1.88499 -0.00002 0.00000 -0.00030 -0.00029 1.88470 A28 1.93753 -0.00001 0.00000 -0.00018 -0.00015 1.93739 A29 1.90490 0.00000 0.00000 0.00039 0.00038 1.90528 A30 1.83801 0.00000 0.00000 0.00018 0.00018 1.83819 A31 1.54561 -0.00013 0.00000 0.00123 0.00113 1.54674 A32 1.86762 0.00000 0.00000 0.00206 0.00207 1.86968 A33 1.81141 0.00019 0.00000 -0.00521 -0.00478 1.80664 A34 2.21457 0.00008 0.00000 -0.00053 -0.00033 2.21424 A35 2.02041 -0.00004 0.00000 0.00260 0.00298 2.02340 A36 1.90683 -0.00006 0.00000 -0.00118 -0.00188 1.90495 A37 1.86801 0.00000 0.00000 -0.00188 -0.00186 1.86615 A38 1.54613 -0.00014 0.00000 -0.00414 -0.00423 1.54190 A39 1.81145 0.00018 0.00000 -0.00554 -0.00511 1.80634 A40 2.21429 0.00008 0.00000 0.00227 0.00246 2.21675 A41 1.90671 -0.00006 0.00000 0.00010 -0.00064 1.90606 A42 2.02026 -0.00004 0.00000 0.00416 0.00453 2.02479 A43 1.86612 0.00012 0.00000 0.00202 -0.00084 1.86528 A44 1.86610 0.00012 0.00000 0.00220 -0.00054 1.86556 A45 1.87863 -0.00011 0.00000 0.00066 -0.00153 1.87711 A46 1.91585 -0.00001 0.00000 0.00176 0.00227 1.91812 A47 1.91603 0.00007 0.00000 -0.00218 -0.00160 1.91442 A48 1.91585 -0.00001 0.00000 0.00180 0.00232 1.91816 A49 1.91593 0.00007 0.00000 -0.00111 -0.00054 1.91539 A50 1.92110 -0.00001 0.00000 -0.00090 -0.00093 1.92017 D1 -0.58819 0.00000 0.00000 0.00320 0.00319 -0.58500 D2 2.98664 0.00000 0.00000 0.00019 0.00013 2.98677 D3 1.14658 -0.00004 0.00000 0.00101 0.00089 1.14747 D4 2.79959 0.00001 0.00000 -0.00049 -0.00045 2.79914 D5 0.09124 0.00001 0.00000 -0.00350 -0.00351 0.08773 D6 -1.74882 -0.00003 0.00000 -0.00267 -0.00275 -1.75157 D7 0.00012 0.00000 0.00000 -0.00125 -0.00125 -0.00113 D8 -2.89617 0.00002 0.00000 -0.00366 -0.00362 -2.89979 D9 2.89629 -0.00002 0.00000 0.00241 0.00237 2.89866 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.73435 0.00001 0.00000 -0.00584 -0.00584 2.72851 D12 -1.54931 0.00002 0.00000 -0.00619 -0.00619 -1.55550 D13 0.55753 0.00001 0.00000 -0.00577 -0.00580 0.55174 D14 -0.82807 0.00002 0.00000 -0.00273 -0.00274 -0.83081 D15 1.17144 0.00002 0.00000 -0.00308 -0.00308 1.16836 D16 -3.00490 0.00001 0.00000 -0.00266 -0.00269 -3.00759 D17 0.96119 -0.00002 0.00000 -0.00124 -0.00127 0.95992 D18 2.96070 -0.00002 0.00000 -0.00159 -0.00161 2.95909 D19 -1.21564 -0.00003 0.00000 -0.00117 -0.00122 -1.21686 D20 -0.99223 0.00003 0.00000 -0.00332 -0.00319 -0.99542 D21 3.05124 -0.00001 0.00000 -0.00382 -0.00387 3.04737 D22 1.02322 0.00005 0.00000 -0.00652 -0.00700 1.01622 D23 1.12894 0.00001 0.00000 -0.00242 -0.00233 1.12661 D24 -1.11079 -0.00003 0.00000 -0.00292 -0.00301 -1.11380 D25 -3.13880 0.00003 0.00000 -0.00562 -0.00614 3.13824 D26 -3.10886 0.00000 0.00000 -0.00280 -0.00261 -3.11147 D27 0.93460 -0.00004 0.00000 -0.00330 -0.00329 0.93131 D28 -1.09342 0.00002 0.00000 -0.00600 -0.00642 -1.09984 D29 0.58771 0.00001 0.00000 0.00172 0.00173 0.58944 D30 -2.79995 -0.00001 0.00000 0.00413 0.00410 -2.79585 D31 -2.98636 0.00000 0.00000 -0.00303 -0.00298 -2.98934 D32 -0.09083 -0.00001 0.00000 -0.00063 -0.00062 -0.09145 D33 -1.14647 0.00004 0.00000 -0.00199 -0.00187 -1.14834 D34 1.74906 0.00003 0.00000 0.00042 0.00049 1.74955 D35 -0.55653 -0.00001 0.00000 -0.00450 -0.00447 -0.56101 D36 -2.73338 -0.00001 0.00000 -0.00420 -0.00420 -2.73758 D37 1.55032 -0.00002 0.00000 -0.00421 -0.00422 1.54611 D38 3.00516 -0.00001 0.00000 -0.00007 -0.00004 3.00512 D39 0.82831 -0.00002 0.00000 0.00022 0.00023 0.82854 D40 -1.17117 -0.00002 0.00000 0.00021 0.00021 -1.17096 D41 1.21603 0.00003 0.00000 -0.00303 -0.00297 1.21306 D42 -0.96082 0.00002 0.00000 -0.00273 -0.00270 -0.96352 D43 -2.96030 0.00002 0.00000 -0.00274 -0.00272 -2.96302 D44 -3.05081 0.00000 0.00000 -0.00058 -0.00053 -3.05134 D45 0.99263 -0.00003 0.00000 -0.00090 -0.00103 0.99160 D46 -1.02278 -0.00005 0.00000 0.00195 0.00241 -1.02037 D47 1.11114 0.00003 0.00000 -0.00076 -0.00066 1.11048 D48 -1.12860 -0.00001 0.00000 -0.00108 -0.00116 -1.12977 D49 3.13918 -0.00003 0.00000 0.00177 0.00227 3.14145 D50 -0.93422 0.00004 0.00000 -0.00064 -0.00064 -0.93486 D51 3.10922 0.00000 0.00000 -0.00096 -0.00114 3.10808 D52 1.09381 -0.00002 0.00000 0.00189 0.00229 1.09611 D53 -0.00059 0.00000 0.00000 0.00606 0.00606 0.00547 D54 2.16881 0.00002 0.00000 0.00582 0.00583 2.17464 D55 -2.09604 0.00002 0.00000 0.00617 0.00619 -2.08985 D56 -2.16999 -0.00002 0.00000 0.00631 0.00629 -2.16369 D57 -0.00059 0.00000 0.00000 0.00607 0.00607 0.00548 D58 2.01775 0.00000 0.00000 0.00642 0.00642 2.02417 D59 2.09480 -0.00002 0.00000 0.00663 0.00661 2.10141 D60 -2.01899 0.00000 0.00000 0.00639 0.00639 -2.01260 D61 -0.00065 0.00000 0.00000 0.00674 0.00674 0.00609 D62 -0.00024 0.00000 0.00000 0.00247 0.00247 0.00223 D63 1.76934 -0.00015 0.00000 -0.00355 -0.00357 1.76577 D64 -1.95108 -0.00019 0.00000 0.00978 0.00961 -1.94147 D65 -1.76892 0.00014 0.00000 -0.00061 -0.00059 -1.76951 D66 0.00065 0.00000 0.00000 -0.00663 -0.00663 -0.00598 D67 2.56342 -0.00005 0.00000 0.00669 0.00654 2.56997 D68 1.95042 0.00019 0.00000 -0.00309 -0.00292 1.94751 D69 -2.56319 0.00005 0.00000 -0.00911 -0.00895 -2.57214 D70 -0.00042 0.00000 0.00000 0.00421 0.00422 0.00380 D71 1.97180 0.00012 0.00000 0.07359 0.07348 2.04528 D72 -2.65085 0.00005 0.00000 0.07311 0.07321 -2.57764 D73 -0.01565 0.00005 0.00000 0.07430 0.07425 0.05859 D74 -1.97155 -0.00013 0.00000 -0.07615 -0.07602 -2.04757 D75 0.01631 -0.00006 0.00000 -0.08096 -0.08089 -0.06458 D76 2.65053 -0.00005 0.00000 -0.06980 -0.06986 2.58066 D77 -0.02569 0.00010 0.00000 0.12541 0.12534 0.09966 D78 -2.11023 0.00018 0.00000 0.12185 0.12216 -1.98806 D79 2.05905 0.00015 0.00000 0.12323 0.12289 2.18194 D80 0.02544 -0.00009 0.00000 -0.12291 -0.12284 -0.09740 D81 2.10998 -0.00017 0.00000 -0.11938 -0.11969 1.99029 D82 -2.05936 -0.00015 0.00000 -0.12005 -0.11970 -2.17906 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.276411 0.001800 NO RMS Displacement 0.036044 0.001200 NO Predicted change in Energy=-7.406918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755405 -0.705916 1.523405 2 6 0 -1.093064 -1.366864 0.356008 3 6 0 -1.087861 1.364971 0.353877 4 6 0 -0.753260 0.704606 1.522979 5 1 0 -0.285841 -1.247003 2.340320 6 1 0 -0.282131 1.244959 2.339437 7 6 0 -2.115480 -0.778610 -0.593968 8 1 0 -1.961629 -1.171022 -1.607350 9 1 0 -3.107248 -1.139187 -0.291326 10 6 0 -2.115580 0.778751 -0.592090 11 1 0 -1.967327 1.173362 -1.605402 12 1 0 -3.105395 1.138688 -0.282590 13 1 0 -0.951430 2.443290 0.299832 14 1 0 -0.957599 -2.445290 0.302113 15 6 0 0.709414 0.690879 -0.913551 16 1 0 0.360607 1.338343 -1.705366 17 6 0 0.712141 -0.691913 -0.913200 18 1 0 0.361883 -1.343226 -1.700983 19 8 0 1.806192 -1.146570 -0.188252 20 8 0 1.805591 1.149072 -0.192226 21 6 0 2.550243 0.002438 0.200859 22 1 0 3.531965 0.001884 -0.301733 23 1 0 2.685589 0.003822 1.288649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383359 0.000000 3 C 2.401436 2.731841 0.000000 4 C 1.410524 2.401724 1.383777 0.000000 5 H 1.086561 2.145570 3.378106 2.166865 0.000000 6 H 2.166982 3.378346 2.146172 1.086530 2.491965 7 C 2.517608 1.514540 2.559169 2.921820 3.489558 8 H 3.387171 2.155814 3.322821 3.844099 4.289305 9 H 3.002023 2.127867 3.281009 3.497504 3.859731 10 C 2.920553 2.558924 1.514831 2.516929 4.006327 11 H 3.845761 3.326291 2.156142 3.388283 4.924864 12 H 3.490936 3.276442 2.127613 2.996839 4.530018 13 H 3.384237 3.813200 1.088259 2.135037 4.269060 14 H 2.134913 1.088236 3.812838 3.384392 2.457933 15 C 3.167884 3.015794 2.300211 2.841881 3.915814 16 H 3.981135 3.698724 2.517787 3.473404 4.844531 17 C 2.844455 2.307641 3.012683 3.167433 3.448113 18 H 3.471480 2.519651 3.695746 3.978831 4.094012 19 O 3.112189 2.958112 3.870049 3.592486 3.283346 20 O 3.597648 3.877202 2.952440 3.112426 4.065594 21 C 3.630179 3.895220 3.887892 3.626868 3.765869 22 H 4.713136 4.867955 4.861134 4.710260 4.807890 23 H 3.521261 4.126357 4.118914 3.517342 3.391161 6 7 8 9 10 6 H 0.000000 7 C 4.007600 0.000000 8 H 4.922886 1.097544 0.000000 9 H 4.537219 1.097822 1.745101 0.000000 10 C 3.488945 1.557362 2.203649 2.179989 0.000000 11 H 4.290311 2.203439 2.344392 2.893803 1.097496 12 H 3.854495 2.180119 2.897922 2.277892 1.097760 13 H 2.458445 3.540414 4.209644 4.222697 2.218437 14 H 4.269061 2.218439 2.505571 2.584389 3.540474 15 C 3.445592 3.200243 3.329040 4.278226 2.844583 16 H 4.096617 3.442048 3.420424 4.490399 2.772008 17 C 3.914038 2.846904 2.803647 3.895448 3.203430 18 H 4.841328 2.771570 2.331766 3.750152 3.445324 19 O 4.058290 3.959735 4.026278 4.914527 4.387509 20 O 3.282849 4.387727 4.645144 5.420511 3.958865 21 C 3.760281 4.796952 5.000362 5.792474 4.795970 22 H 4.802952 5.708608 5.767142 6.736565 5.708117 23 H 3.384072 5.216005 5.600331 6.112263 5.214300 11 12 13 14 15 11 H 0.000000 12 H 1.745346 0.000000 13 H 2.504931 2.584718 0.000000 14 H 4.213408 4.218981 4.888585 0.000000 15 C 2.806491 3.892482 2.702156 3.753974 0.000000 16 H 2.335913 3.751975 2.638781 4.481463 1.080669 17 C 3.337356 4.280461 3.750788 2.709123 1.382794 18 H 3.430390 4.493746 4.479482 2.639691 2.208712 19 O 4.650790 5.418024 4.552999 3.092841 2.259468 20 O 4.028966 4.911828 3.085172 4.560595 1.389912 21 C 5.004206 5.788870 4.269574 4.278618 2.259316 22 H 5.771840 6.734036 5.140348 5.148735 2.969146 23 H 5.602945 6.106735 4.489619 4.499358 3.037598 16 17 18 19 20 16 H 0.000000 17 C 2.207496 0.000000 18 H 2.681573 1.080506 0.000000 19 O 3.250560 1.388960 2.100728 0.000000 20 O 2.100808 2.259350 3.251490 2.295646 0.000000 21 C 3.195754 2.258732 3.196363 1.423109 1.422600 22 H 3.716695 2.967601 3.717074 2.076083 2.075669 23 H 4.018783 3.037546 4.018961 2.068328 2.068571 21 22 23 21 C 0.000000 22 H 1.102896 0.000000 23 H 1.096178 1.801575 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 -0.810898 -0.709206 1.468988 2 6 0 -1.101508 -1.366546 0.286985 3 6 0 -1.093179 1.365276 0.292662 4 6 0 -0.807166 0.701309 1.472571 5 1 0 -0.375570 -1.253098 2.302825 6 1 0 -0.369050 1.238850 2.309022 7 6 0 -2.083764 -0.774445 -0.702166 8 1 0 -1.889240 -1.164275 -1.709537 9 1 0 -3.087428 -1.134631 -0.441134 10 6 0 -2.082205 0.782904 -0.695965 11 1 0 -1.892401 1.180100 -1.701304 12 1 0 -3.083392 1.143208 -0.425997 13 1 0 -0.953460 2.443571 0.247211 14 1 0 -0.965164 -2.444986 0.235649 15 6 0 0.753431 0.692445 -0.902454 16 1 0 0.437856 1.342497 -1.706003 17 6 0 0.754600 -0.690344 -0.905836 18 1 0 0.435964 -1.339073 -1.709027 19 8 0 1.817737 -1.148323 -0.138239 20 8 0 1.819857 1.147321 -0.135852 21 6 0 2.546617 -0.001295 0.284018 22 1 0 3.547978 -0.001681 -0.178211 23 1 0 2.637588 -0.003050 1.376414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9396835 0.9984213 0.9294105 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7239207730 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= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001392 0.000563 0.000531 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508206935 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 -0.000101176 -0.000132208 -0.000049664 2 6 0.000071397 -0.000068901 0.000039256 3 6 -0.000070152 0.000015095 0.000186858 4 6 -0.000074173 0.000173200 -0.000179371 5 1 0.000107345 0.000001250 -0.000051884 6 1 0.000127219 -0.000004784 -0.000057134 7 6 0.000121472 0.000070795 -0.000051858 8 1 0.000008563 0.000017528 0.000004882 9 1 0.000005757 -0.000023708 0.000028331 10 6 0.000236443 -0.000052068 -0.000061879 11 1 0.000007166 -0.000016219 -0.000000955 12 1 -0.000006440 0.000021783 0.000032028 13 1 0.000053676 -0.000016014 -0.000018770 14 1 0.000000707 0.000004441 0.000015040 15 6 0.000083821 0.000043877 -0.000613918 16 1 -0.000190593 -0.000016901 0.000090823 17 6 -0.000292688 -0.000034257 -0.000433596 18 1 -0.000137203 0.000031174 0.000036999 19 8 0.000243795 -0.000377716 0.000701319 20 8 -0.000027118 0.000433905 0.000713854 21 6 0.000062098 -0.000068473 0.000146679 22 1 -0.000166214 -0.000010758 -0.000269209 23 1 -0.000063701 0.000008959 -0.000207827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713854 RMS 0.000193075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445486 RMS 0.000093872 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 --- -0.03895 -0.00011 0.00025 0.00189 0.00407 Eigenvalues --- 0.01336 0.01433 0.01493 0.01591 0.02274 Eigenvalues --- 0.02362 0.02509 0.02790 0.03172 0.03467 Eigenvalues --- 0.03552 0.03984 0.04262 0.04614 0.05128 Eigenvalues --- 0.05131 0.05420 0.07102 0.07151 0.07366 Eigenvalues --- 0.07437 0.07815 0.08407 0.09129 0.09408 Eigenvalues --- 0.09464 0.09952 0.10476 0.10868 0.11677 Eigenvalues --- 0.11718 0.12611 0.14482 0.18536 0.18939 Eigenvalues --- 0.23391 0.25300 0.25723 0.25908 0.28471 Eigenvalues --- 0.29583 0.29774 0.30245 0.31295 0.31678 Eigenvalues --- 0.31915 0.32522 0.33677 0.35082 0.35085 Eigenvalues --- 0.35788 0.35864 0.37336 0.38578 0.38911 Eigenvalues --- 0.41336 0.41534 0.43660 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 0.56244 0.56218 -0.17340 0.17336 -0.15176 D76 R18 D1 D29 D13 1 0.15144 -0.12473 0.11795 -0.11788 -0.11224 RFO step: Lambda0=3.895525222D-11 Lambda=-4.41073908D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06096729 RMS(Int)= 0.02698525 Iteration 2 RMS(Cart)= 0.03612294 RMS(Int)= 0.00369198 Iteration 3 RMS(Cart)= 0.00184107 RMS(Int)= 0.00329886 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00329886 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00329886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61417 -0.00009 0.00000 0.00245 0.00206 2.61623 R2 2.66550 0.00016 0.00000 -0.00028 -0.00107 2.66443 R3 2.05330 0.00001 0.00000 -0.00102 -0.00102 2.05228 R4 2.86207 -0.00006 0.00000 0.00159 0.00235 2.86442 R5 2.05647 -0.00001 0.00000 0.00037 0.00037 2.05684 R6 4.36081 -0.00025 0.00000 -0.07694 -0.07718 4.28363 R7 2.61496 -0.00018 0.00000 -0.00465 -0.00501 2.60995 R8 2.86262 -0.00010 0.00000 -0.00312 -0.00241 2.86021 R9 2.05651 -0.00001 0.00000 -0.00010 -0.00010 2.05642 R10 4.34677 -0.00025 0.00000 0.04036 0.03995 4.38672 R11 2.05324 0.00001 0.00000 -0.00048 -0.00048 2.05276 R12 2.07406 -0.00001 0.00000 -0.00003 -0.00003 2.07403 R13 2.07458 0.00001 0.00000 -0.00040 -0.00040 2.07418 R14 2.94299 0.00002 0.00000 -0.00051 0.00140 2.94439 R15 2.07397 0.00000 0.00000 0.00045 0.00045 2.07441 R16 2.07447 0.00002 0.00000 0.00071 0.00071 2.07518 R17 2.04217 -0.00002 0.00000 -0.00013 -0.00013 2.04204 R18 2.61310 0.00016 0.00000 0.00115 0.00079 2.61389 R19 2.62655 0.00029 0.00000 -0.00183 -0.00213 2.62442 R20 2.04186 0.00000 0.00000 0.00252 0.00252 2.04438 R21 2.62475 0.00045 0.00000 0.01375 0.01455 2.63931 R22 2.68929 0.00003 0.00000 -0.00885 -0.00903 2.68025 R23 2.68832 0.00012 0.00000 0.00008 -0.00098 2.68734 R24 2.08417 -0.00003 0.00000 0.00908 0.00908 2.09325 R25 2.07148 -0.00021 0.00000 -0.00655 -0.00655 2.06493 A1 2.06906 0.00000 0.00000 -0.00382 -0.00332 2.06574 A2 2.09673 -0.00002 0.00000 0.00147 0.00122 2.09795 A3 2.09157 0.00002 0.00000 0.00060 0.00026 2.09183 A4 2.10426 -0.00001 0.00000 -0.00333 -0.00380 2.10046 A5 2.07703 0.00001 0.00000 -0.00270 -0.00331 2.07372 A6 1.70465 -0.00004 0.00000 0.00301 0.00375 1.70840 A7 2.02403 0.00003 0.00000 -0.00256 -0.00169 2.02233 A8 1.64035 -0.00004 0.00000 0.01679 0.01579 1.65615 A9 1.73679 0.00002 0.00000 0.00095 0.00116 1.73795 A10 2.10245 0.00001 0.00000 0.00929 0.00874 2.11120 A11 2.07659 0.00000 0.00000 0.00151 0.00071 2.07731 A12 1.70796 -0.00004 0.00000 -0.02372 -0.02298 1.68499 A13 2.02361 0.00003 0.00000 0.00192 0.00279 2.02639 A14 1.64346 -0.00004 0.00000 -0.00546 -0.00649 1.63698 A15 1.73662 -0.00001 0.00000 -0.00009 0.00019 1.73680 A16 2.06815 0.00003 0.00000 0.00351 0.00406 2.07222 A17 2.09180 0.00000 0.00000 -0.00137 -0.00173 2.09007 A18 2.09714 -0.00003 0.00000 -0.00137 -0.00163 2.09551 A19 1.92372 0.00000 0.00000 -0.00106 -0.00095 1.92277 A20 1.88533 -0.00003 0.00000 -0.00095 -0.00086 1.88447 A21 1.96892 0.00001 0.00000 -0.00033 -0.00066 1.96826 A22 1.83769 0.00001 0.00000 0.00173 0.00169 1.83938 A23 1.93763 0.00000 0.00000 -0.00104 -0.00080 1.93682 A24 1.90504 0.00000 0.00000 0.00183 0.00178 1.90683 A25 1.96893 0.00004 0.00000 0.00007 -0.00034 1.96859 A26 1.92387 0.00000 0.00000 -0.00096 -0.00085 1.92302 A27 1.88470 -0.00004 0.00000 0.00237 0.00251 1.88721 A28 1.93739 -0.00001 0.00000 0.00077 0.00103 1.93842 A29 1.90528 -0.00001 0.00000 -0.00050 -0.00053 1.90475 A30 1.83819 0.00001 0.00000 -0.00182 -0.00188 1.83631 A31 1.54674 -0.00001 0.00000 -0.02184 -0.02201 1.52474 A32 1.86968 0.00000 0.00000 -0.01406 -0.01374 1.85594 A33 1.80664 -0.00021 0.00000 -0.03119 -0.02763 1.77901 A34 2.21424 -0.00001 0.00000 0.01436 0.01502 2.22926 A35 2.02340 0.00005 0.00000 0.02220 0.02461 2.04801 A36 1.90495 0.00007 0.00000 0.00118 -0.00557 1.89938 A37 1.86615 0.00002 0.00000 0.01590 0.01591 1.88207 A38 1.54190 0.00000 0.00000 0.01787 0.01744 1.55935 A39 1.80634 -0.00016 0.00000 -0.02487 -0.02084 1.78550 A40 2.21675 -0.00002 0.00000 -0.00699 -0.00597 2.21078 A41 1.90606 0.00003 0.00000 -0.00940 -0.01492 1.89115 A42 2.02479 0.00006 0.00000 0.01020 0.01319 2.03797 A43 1.86528 -0.00023 0.00000 -0.01250 -0.03353 1.83174 A44 1.86556 -0.00022 0.00000 -0.01513 -0.03844 1.82713 A45 1.87711 0.00034 0.00000 -0.00529 -0.02348 1.85362 A46 1.91812 -0.00014 0.00000 0.00522 0.00908 1.92721 A47 1.91442 -0.00012 0.00000 -0.00125 0.00382 1.91825 A48 1.91816 -0.00014 0.00000 0.00497 0.00889 1.92705 A49 1.91539 -0.00012 0.00000 -0.00984 -0.00475 1.91064 A50 1.92017 0.00018 0.00000 0.00589 0.00562 1.92579 D1 -0.58500 0.00007 0.00000 -0.01302 -0.01304 -0.59804 D2 2.98677 -0.00001 0.00000 0.01014 0.00976 2.99654 D3 1.14747 0.00000 0.00000 0.00796 0.00708 1.15455 D4 2.79914 0.00011 0.00000 -0.00501 -0.00472 2.79442 D5 0.08773 0.00003 0.00000 0.01814 0.01808 0.10581 D6 -1.75157 0.00004 0.00000 0.01597 0.01540 -1.73618 D7 -0.00113 0.00001 0.00000 0.01249 0.01248 0.01135 D8 -2.89979 0.00005 0.00000 0.00918 0.00949 -2.89030 D9 2.89866 -0.00003 0.00000 0.00463 0.00433 2.90299 D10 0.00000 0.00000 0.00000 0.00132 0.00134 0.00134 D11 2.72851 -0.00006 0.00000 0.02298 0.02296 2.75147 D12 -1.55550 -0.00006 0.00000 0.02397 0.02399 -1.53152 D13 0.55174 -0.00007 0.00000 0.02541 0.02522 0.57696 D14 -0.83081 0.00001 0.00000 0.00048 0.00043 -0.83038 D15 1.16836 0.00001 0.00000 0.00146 0.00146 1.16982 D16 -3.00759 0.00000 0.00000 0.00290 0.00270 -3.00489 D17 0.95992 0.00002 0.00000 0.00972 0.00957 0.96949 D18 2.95909 0.00001 0.00000 0.01070 0.01060 2.96969 D19 -1.21686 0.00001 0.00000 0.01214 0.01184 -1.20502 D20 -0.99542 0.00000 0.00000 0.00718 0.00830 -0.98712 D21 3.04737 0.00002 0.00000 0.00485 0.00446 3.05182 D22 1.01622 -0.00002 0.00000 -0.00805 -0.01148 1.00474 D23 1.12661 -0.00002 0.00000 0.00764 0.00834 1.13495 D24 -1.11380 0.00000 0.00000 0.00531 0.00450 -1.10929 D25 3.13824 -0.00005 0.00000 -0.00758 -0.01144 3.12680 D26 -3.11147 0.00001 0.00000 0.00893 0.01042 -3.10105 D27 0.93131 0.00003 0.00000 0.00660 0.00658 0.93789 D28 -1.09984 -0.00002 0.00000 -0.00630 -0.00936 -1.10920 D29 0.58944 -0.00009 0.00000 -0.02253 -0.02257 0.56687 D30 -2.79585 -0.00012 0.00000 -0.01920 -0.01958 -2.81543 D31 -2.98934 0.00002 0.00000 0.01062 0.01101 -2.97833 D32 -0.09145 -0.00002 0.00000 0.01394 0.01400 -0.07745 D33 -1.14834 -0.00002 0.00000 -0.00358 -0.00255 -1.15089 D34 1.74955 -0.00005 0.00000 -0.00026 0.00045 1.75000 D35 -0.56101 0.00008 0.00000 0.03430 0.03454 -0.52647 D36 -2.73758 0.00006 0.00000 0.03397 0.03409 -2.70350 D37 1.54611 0.00006 0.00000 0.03533 0.03538 1.58149 D38 3.00512 -0.00002 0.00000 0.00229 0.00245 3.00757 D39 0.82854 -0.00004 0.00000 0.00196 0.00199 0.83054 D40 -1.17096 -0.00003 0.00000 0.00332 0.00329 -1.16767 D41 1.21306 0.00001 0.00000 0.00485 0.00508 1.21814 D42 -0.96352 -0.00001 0.00000 0.00452 0.00463 -0.95889 D43 -2.96302 0.00000 0.00000 0.00588 0.00592 -2.95709 D44 -3.05134 -0.00001 0.00000 0.02050 0.02069 -3.03065 D45 0.99160 0.00000 0.00000 0.01632 0.01524 1.00684 D46 -1.02037 0.00002 0.00000 0.03495 0.03874 -0.98163 D47 1.11048 0.00000 0.00000 0.01615 0.01667 1.12715 D48 -1.12977 0.00001 0.00000 0.01198 0.01122 -1.11854 D49 3.14145 0.00003 0.00000 0.03060 0.03472 -3.10702 D50 -0.93486 -0.00002 0.00000 0.01542 0.01523 -0.91963 D51 3.10808 -0.00001 0.00000 0.01125 0.00979 3.11786 D52 1.09611 0.00001 0.00000 0.02987 0.03328 1.12939 D53 0.00547 -0.00001 0.00000 -0.03379 -0.03375 -0.02829 D54 2.17464 0.00001 0.00000 -0.03441 -0.03433 2.14031 D55 -2.08985 0.00002 0.00000 -0.03648 -0.03634 -2.12619 D56 -2.16369 -0.00002 0.00000 -0.03134 -0.03139 -2.19509 D57 0.00548 0.00000 0.00000 -0.03196 -0.03197 -0.02649 D58 2.02417 0.00001 0.00000 -0.03403 -0.03398 1.99019 D59 2.10141 -0.00003 0.00000 -0.03394 -0.03404 2.06737 D60 -2.01260 -0.00001 0.00000 -0.03456 -0.03462 -2.04722 D61 0.00609 0.00000 0.00000 -0.03663 -0.03662 -0.03054 D62 0.00223 0.00001 0.00000 -0.01371 -0.01372 -0.01148 D63 1.76577 0.00001 0.00000 0.02008 0.02002 1.78578 D64 -1.94147 0.00017 0.00000 0.01154 0.00956 -1.93191 D65 -1.76951 0.00003 0.00000 0.02037 0.02034 -1.74917 D66 -0.00598 0.00004 0.00000 0.05416 0.05407 0.04809 D67 2.56997 0.00019 0.00000 0.04562 0.04362 2.61359 D68 1.94751 -0.00020 0.00000 -0.05620 -0.05451 1.89300 D69 -2.57214 -0.00019 0.00000 -0.02241 -0.02078 -2.59292 D70 0.00380 -0.00004 0.00000 -0.03095 -0.03123 -0.02743 D71 2.04528 0.00003 0.00000 0.21195 0.20898 2.25426 D72 -2.57764 -0.00008 0.00000 0.17731 0.17581 -2.40183 D73 0.05859 0.00011 0.00000 0.24260 0.23962 0.29821 D74 -2.04757 0.00001 0.00000 -0.19595 -0.19360 -2.24117 D75 -0.06458 -0.00004 0.00000 -0.19383 -0.19142 -0.25600 D76 2.58066 0.00007 0.00000 -0.20666 -0.20647 2.37420 D77 0.09966 0.00012 0.00000 0.34044 0.33883 0.43848 D78 -1.98806 0.00017 0.00000 0.33463 0.33705 -1.65101 D79 2.18194 0.00011 0.00000 0.32480 0.32167 2.50360 D80 -0.09740 -0.00015 0.00000 -0.35879 -0.35705 -0.45445 D81 1.99029 -0.00020 0.00000 -0.35281 -0.35514 1.63515 D82 -2.17906 -0.00014 0.00000 -0.34863 -0.34552 -2.52459 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.647697 0.001800 NO RMS Displacement 0.093760 0.001200 NO Predicted change in Energy=-4.390597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809243 -0.699383 1.536434 2 6 0 -1.101121 -1.359112 0.354796 3 6 0 -1.135699 1.372104 0.366002 4 6 0 -0.821128 0.710524 1.536841 5 1 0 -0.355954 -1.236418 2.364420 6 1 0 -0.375272 1.253123 2.365570 7 6 0 -2.110122 -0.779739 -0.616721 8 1 0 -1.936653 -1.177881 -1.624671 9 1 0 -3.105127 -1.141954 -0.327736 10 6 0 -2.113098 0.778338 -0.625456 11 1 0 -1.914521 1.167598 -1.632461 12 1 0 -3.118984 1.137803 -0.370742 13 1 0 -0.998202 2.450415 0.315621 14 1 0 -0.961630 -2.437545 0.307798 15 6 0 0.731833 0.690854 -0.832703 16 1 0 0.406547 1.355018 -1.620593 17 6 0 0.712763 -0.692226 -0.829880 18 1 0 0.403121 -1.335729 -1.642529 19 8 0 1.769265 -1.145026 -0.036512 20 8 0 1.769721 1.126412 -0.019193 21 6 0 2.605434 -0.013101 0.140194 22 1 0 3.414111 -0.008030 -0.616782 23 1 0 3.028336 -0.016583 1.147747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384451 0.000000 3 C 2.401571 2.731458 0.000000 4 C 1.409958 2.399796 1.381125 0.000000 5 H 1.086019 2.146839 3.377286 2.166070 0.000000 6 H 2.165197 3.375476 2.142586 1.086274 2.489616 7 C 2.516907 1.515784 2.558452 2.918942 3.488963 8 H 3.390074 2.156211 3.332677 3.847808 4.291257 9 H 2.990331 2.128156 3.268089 3.482093 3.848971 10 C 2.925315 2.560016 1.513558 2.519784 4.010755 11 H 3.840463 3.315882 2.154587 3.383622 4.917671 12 H 3.513898 3.291316 2.128640 3.016883 4.555477 13 H 3.383388 3.811118 1.088208 2.133061 4.266473 14 H 2.134004 1.088432 3.814068 3.382400 2.457487 15 C 3.149680 2.995368 2.321351 2.833162 3.888348 16 H 3.957970 3.679908 2.515030 3.448470 4.814278 17 C 2.813538 2.266797 3.018013 3.149904 3.412016 18 H 3.461295 2.500519 3.706012 3.974208 4.079423 19 O 3.053107 2.904836 3.864813 3.553680 3.207707 20 O 3.522011 3.815682 2.941123 3.050688 3.972791 21 C 3.752398 3.949222 3.995731 3.770356 3.900450 22 H 4.790723 4.812142 4.855039 4.805378 4.960836 23 H 3.917181 4.414020 4.458561 3.936807 3.797593 6 7 8 9 10 6 H 0.000000 7 C 4.004534 0.000000 8 H 4.926430 1.097530 0.000000 9 H 4.521326 1.097609 1.746043 0.000000 10 C 3.491660 1.558105 2.203714 2.181807 0.000000 11 H 4.284956 2.205020 2.345597 2.907556 1.097732 12 H 3.876681 2.180660 2.886631 2.280205 1.098136 13 H 2.454350 3.541119 4.220184 4.214043 2.219113 14 H 4.266060 2.218578 2.504368 2.583996 3.541008 15 C 3.430856 3.207180 3.352640 4.282106 2.853810 16 H 4.063387 3.449430 3.450533 4.498689 2.769741 17 C 3.896037 2.832274 2.808372 3.876943 3.192152 18 H 4.834553 2.770884 2.345160 3.751537 3.440214 19 O 4.014991 3.939509 4.032017 4.883086 4.372519 20 O 3.210007 4.363902 4.650219 5.385613 3.945249 21 C 3.929406 4.837058 5.010191 5.839844 4.845321 22 H 4.984411 5.577875 5.569117 6.623428 5.582874 23 H 3.831422 5.486302 5.803967 6.408032 5.496407 11 12 13 14 15 11 H 0.000000 12 H 1.744579 0.000000 13 H 2.506049 2.586844 0.000000 14 H 4.203530 4.230568 4.888102 0.000000 15 C 2.805367 3.904095 2.721713 3.735697 0.000000 16 H 2.328652 3.746822 2.630996 4.469242 1.080600 17 C 3.317484 4.271077 3.757095 2.672834 1.383214 18 H 3.411482 4.487875 4.486974 2.623036 2.207013 19 O 4.633095 5.405368 4.550831 3.040879 2.254027 20 O 4.022184 4.901342 3.086499 4.502109 1.388784 21 C 4.996634 5.861280 4.368739 4.316245 2.225413 22 H 5.550498 6.637379 5.136324 5.089646 2.780230 23 H 5.793417 6.436455 4.794947 4.741983 3.113932 16 17 18 19 20 16 H 0.000000 17 C 2.215897 0.000000 18 H 2.690838 1.081837 0.000000 19 O 3.258302 1.396660 2.117076 0.000000 20 O 2.115417 2.254289 3.250377 2.271504 0.000000 21 C 3.131649 2.232591 3.126920 1.418329 1.422080 22 H 3.451229 2.794784 3.446883 2.082064 2.085208 23 H 4.052009 3.119196 4.051856 2.064245 2.062110 21 22 23 21 C 0.000000 22 H 1.107699 0.000000 23 H 1.092712 1.806227 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 -0.821135 -0.680005 1.475243 2 6 0 -1.080155 -1.361337 0.298214 3 6 0 -1.135334 1.369339 0.263215 4 6 0 -0.843529 0.729583 1.451940 5 1 0 -0.383501 -1.199786 2.322440 6 1 0 -0.421388 1.289209 2.281763 7 6 0 -2.070263 -0.805941 -0.706188 8 1 0 -1.870120 -1.219226 -1.703038 9 1 0 -3.069077 -1.171144 -0.434631 10 6 0 -2.084639 0.751711 -0.740882 11 1 0 -1.865285 1.125910 -1.749285 12 1 0 -3.098900 1.107420 -0.515831 13 1 0 -1.004724 2.447720 0.198159 14 1 0 -0.931564 -2.439270 0.272428 15 6 0 0.764959 0.683135 -0.879887 16 1 0 0.453397 1.331687 -1.686116 17 6 0 0.756132 -0.699818 -0.854528 18 1 0 0.470535 -1.359001 -1.663406 19 8 0 1.796984 -1.131219 -0.029191 20 8 0 1.780109 1.140130 -0.049617 21 6 0 2.620299 0.009977 0.148236 22 1 0 3.446534 0.008942 -0.589552 23 1 0 3.019347 0.026374 1.165345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9673497 0.9968386 0.9247796 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5586904123 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.009419 0.000697 -0.003745 Ang= 1.16 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=329173426. 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) = -500.507998933 A.U. after 12 cycles NFock= 12 Conv=0.99D-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 -0.000052568 -0.000254093 -0.000252799 2 6 -0.000426893 -0.000018439 0.000325800 3 6 0.000609613 0.000441836 -0.000823727 4 6 -0.000305312 -0.000071011 0.000925331 5 1 0.000211954 0.000024638 -0.000060964 6 1 0.000062564 -0.000001498 -0.000027788 7 6 0.000620748 0.000311826 -0.000039511 8 1 0.000000260 0.000106444 0.000055579 9 1 0.000050937 0.000021850 0.000103636 10 6 -0.000320905 -0.000449289 -0.000002930 11 1 0.000069989 -0.000116196 0.000102787 12 1 0.000152047 0.000005089 0.000042085 13 1 -0.000339030 0.000042445 0.000082206 14 1 0.000096623 0.000054465 -0.000158299 15 6 -0.003975250 0.001418873 -0.000196873 16 1 0.000191572 -0.000115999 -0.000273249 17 6 0.000043975 -0.001537921 -0.001280604 18 1 -0.000218551 -0.000046485 0.000119197 19 8 0.002279534 -0.001694562 -0.000512650 20 8 0.005358335 0.001246761 -0.000710110 21 6 -0.001485351 0.000691370 0.002173436 22 1 -0.001936172 0.000216402 0.000060217 23 1 -0.000688119 -0.000276506 0.000349230 ------------------------------------------------------------------- Cartesian Forces: Max 0.005358335 RMS 0.001054573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002833465 RMS 0.000486348 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 --- -0.03893 0.00024 0.00155 0.00236 0.00411 Eigenvalues --- 0.01336 0.01433 0.01493 0.01591 0.02274 Eigenvalues --- 0.02360 0.02509 0.02790 0.03172 0.03469 Eigenvalues --- 0.03552 0.03984 0.04262 0.04612 0.05127 Eigenvalues --- 0.05131 0.05418 0.07102 0.07151 0.07365 Eigenvalues --- 0.07438 0.07814 0.08406 0.09124 0.09306 Eigenvalues --- 0.09466 0.09907 0.10476 0.10859 0.11675 Eigenvalues --- 0.11716 0.12507 0.14472 0.18466 0.18912 Eigenvalues --- 0.22766 0.25254 0.25331 0.25719 0.28470 Eigenvalues --- 0.28527 0.29730 0.30241 0.31290 0.31677 Eigenvalues --- 0.31705 0.32527 0.33680 0.35078 0.35081 Eigenvalues --- 0.35787 0.35863 0.36926 0.38575 0.38851 Eigenvalues --- 0.41318 0.41329 0.43656 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D76 1 -0.56383 -0.56100 -0.17413 0.17304 -0.15512 D72 R18 D29 D1 D13 1 0.15296 0.12399 0.11804 -0.11797 0.11229 RFO step: Lambda0=6.816653514D-06 Lambda=-1.08045805D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04979331 RMS(Int)= 0.00291744 Iteration 2 RMS(Cart)= 0.00355592 RMS(Int)= 0.00093918 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00093918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61623 0.00000 0.00000 -0.00278 -0.00292 2.61331 R2 2.66443 0.00042 0.00000 0.00209 0.00184 2.66628 R3 2.05228 0.00003 0.00000 0.00067 0.00067 2.05294 R4 2.86442 -0.00031 0.00000 -0.00326 -0.00302 2.86140 R5 2.05684 -0.00003 0.00000 -0.00043 -0.00043 2.05641 R6 4.28363 -0.00025 0.00000 0.06304 0.06299 4.34662 R7 2.60995 0.00080 0.00000 0.00427 0.00417 2.61412 R8 2.86021 0.00001 0.00000 0.00144 0.00163 2.86184 R9 2.05642 0.00000 0.00000 0.00010 0.00010 2.05651 R10 4.38672 -0.00021 0.00000 -0.04160 -0.04173 4.34498 R11 2.05276 0.00000 0.00000 0.00013 0.00013 2.05289 R12 2.07403 -0.00009 0.00000 -0.00024 -0.00024 2.07379 R13 2.07418 -0.00003 0.00000 0.00051 0.00051 2.07469 R14 2.94439 -0.00018 0.00000 -0.00273 -0.00218 2.94221 R15 2.07441 -0.00012 0.00000 -0.00038 -0.00038 2.07403 R16 2.07518 -0.00013 0.00000 -0.00070 -0.00070 2.07448 R17 2.04204 0.00007 0.00000 0.00047 0.00047 2.04251 R18 2.61389 0.00179 0.00000 0.00145 0.00136 2.61526 R19 2.62442 0.00283 0.00000 0.01001 0.00980 2.63422 R20 2.04438 0.00000 0.00000 -0.00189 -0.00189 2.04248 R21 2.63931 0.00110 0.00000 -0.00772 -0.00738 2.63193 R22 2.68025 -0.00002 0.00000 0.00684 0.00688 2.68713 R23 2.68734 -0.00101 0.00000 -0.00234 -0.00272 2.68462 R24 2.09325 -0.00145 0.00000 -0.00671 -0.00671 2.08654 R25 2.06493 0.00006 0.00000 0.00281 0.00281 2.06774 A1 2.06574 0.00016 0.00000 0.00305 0.00319 2.06892 A2 2.09795 -0.00007 0.00000 -0.00116 -0.00123 2.09671 A3 2.09183 -0.00008 0.00000 -0.00105 -0.00114 2.09069 A4 2.10046 -0.00014 0.00000 0.00345 0.00323 2.10369 A5 2.07372 0.00007 0.00000 0.00376 0.00353 2.07725 A6 1.70840 0.00017 0.00000 -0.00799 -0.00774 1.70065 A7 2.02233 0.00010 0.00000 0.00185 0.00205 2.02438 A8 1.65615 -0.00010 0.00000 -0.01005 -0.01032 1.64583 A9 1.73795 -0.00017 0.00000 -0.00257 -0.00251 1.73544 A10 2.11120 -0.00027 0.00000 -0.00523 -0.00543 2.10576 A11 2.07731 0.00010 0.00000 -0.00004 -0.00034 2.07697 A12 1.68499 0.00011 0.00000 0.01527 0.01549 1.70048 A13 2.02639 0.00013 0.00000 -0.00330 -0.00307 2.02332 A14 1.63698 -0.00010 0.00000 0.00519 0.00490 1.64188 A15 1.73680 0.00009 0.00000 0.00095 0.00104 1.73784 A16 2.07222 -0.00014 0.00000 -0.00360 -0.00343 2.06879 A17 2.09007 0.00008 0.00000 0.00107 0.00094 2.09101 A18 2.09551 0.00004 0.00000 0.00085 0.00076 2.09627 A19 1.92277 -0.00004 0.00000 0.00132 0.00133 1.92410 A20 1.88447 -0.00017 0.00000 -0.00063 -0.00060 1.88386 A21 1.96826 0.00033 0.00000 0.00135 0.00129 1.96955 A22 1.83938 0.00009 0.00000 -0.00099 -0.00100 1.83838 A23 1.93682 -0.00011 0.00000 0.00022 0.00028 1.93711 A24 1.90683 -0.00012 0.00000 -0.00150 -0.00153 1.90530 A25 1.96859 0.00010 0.00000 0.00073 0.00061 1.96921 A26 1.92302 -0.00003 0.00000 -0.00053 -0.00049 1.92253 A27 1.88721 -0.00008 0.00000 -0.00152 -0.00148 1.88572 A28 1.93842 -0.00004 0.00000 -0.00122 -0.00115 1.93726 A29 1.90475 -0.00001 0.00000 0.00105 0.00105 1.90580 A30 1.83631 0.00006 0.00000 0.00156 0.00154 1.83785 A31 1.52474 0.00033 0.00000 0.01923 0.01926 1.54400 A32 1.85594 -0.00001 0.00000 0.01299 0.01312 1.86906 A33 1.77901 0.00036 0.00000 0.01399 0.01485 1.79386 A34 2.22926 -0.00023 0.00000 -0.01155 -0.01160 2.21766 A35 2.04801 0.00022 0.00000 -0.01594 -0.01538 2.03262 A36 1.89938 -0.00030 0.00000 0.00392 0.00181 1.90119 A37 1.88207 -0.00019 0.00000 -0.01436 -0.01441 1.86765 A38 1.55935 0.00020 0.00000 -0.01514 -0.01525 1.54410 A39 1.78550 -0.00018 0.00000 0.00155 0.00282 1.78832 A40 2.21078 -0.00015 0.00000 0.00714 0.00728 2.21806 A41 1.89115 0.00019 0.00000 0.01359 0.01199 1.90314 A42 2.03797 0.00003 0.00000 -0.00492 -0.00430 2.03368 A43 1.83174 -0.00066 0.00000 0.02529 0.01954 1.85129 A44 1.82713 -0.00078 0.00000 0.03226 0.02530 1.85242 A45 1.85362 0.00221 0.00000 0.02551 0.02041 1.87403 A46 1.92721 -0.00123 0.00000 -0.01235 -0.01114 1.91607 A47 1.91825 -0.00043 0.00000 -0.00638 -0.00513 1.91312 A48 1.92705 -0.00144 0.00000 -0.01326 -0.01200 1.91505 A49 1.91064 -0.00014 0.00000 0.00388 0.00518 1.91582 A50 1.92579 0.00105 0.00000 0.00329 0.00317 1.92896 D1 -0.59804 0.00019 0.00000 0.01422 0.01423 -0.58381 D2 2.99654 0.00006 0.00000 -0.00857 -0.00868 2.98786 D3 1.15455 0.00014 0.00000 -0.00179 -0.00203 1.15253 D4 2.79442 0.00015 0.00000 0.01065 0.01074 2.80515 D5 0.10581 0.00003 0.00000 -0.01214 -0.01217 0.09364 D6 -1.73618 0.00010 0.00000 -0.00536 -0.00552 -1.74169 D7 0.01135 -0.00011 0.00000 -0.01419 -0.01419 -0.00283 D8 -2.89030 -0.00005 0.00000 -0.00649 -0.00641 -2.89671 D9 2.90299 -0.00008 0.00000 -0.01065 -0.01073 2.89226 D10 0.00134 -0.00002 0.00000 -0.00295 -0.00295 -0.00161 D11 2.75147 -0.00001 0.00000 -0.01414 -0.01414 2.73733 D12 -1.53152 -0.00002 0.00000 -0.01497 -0.01496 -1.54647 D13 0.57696 -0.00008 0.00000 -0.01643 -0.01648 0.56048 D14 -0.83038 0.00010 0.00000 0.00847 0.00846 -0.82192 D15 1.16982 0.00010 0.00000 0.00764 0.00764 1.17746 D16 -3.00489 0.00004 0.00000 0.00618 0.00612 -2.99877 D17 0.96949 -0.00012 0.00000 0.00074 0.00069 0.97018 D18 2.96969 -0.00013 0.00000 -0.00009 -0.00013 2.96956 D19 -1.20502 -0.00019 0.00000 -0.00155 -0.00165 -1.20667 D20 -0.98712 -0.00002 0.00000 -0.00649 -0.00615 -0.99327 D21 3.05182 0.00010 0.00000 -0.00462 -0.00482 3.04701 D22 1.00474 0.00004 0.00000 0.00390 0.00296 1.00769 D23 1.13495 -0.00015 0.00000 -0.00660 -0.00635 1.12860 D24 -1.10929 -0.00003 0.00000 -0.00473 -0.00501 -1.11431 D25 3.12680 -0.00009 0.00000 0.00380 0.00276 3.12956 D26 -3.10105 -0.00010 0.00000 -0.00751 -0.00705 -3.10811 D27 0.93789 0.00002 0.00000 -0.00564 -0.00572 0.93217 D28 -1.10920 -0.00004 0.00000 0.00288 0.00205 -1.10715 D29 0.56687 -0.00002 0.00000 0.01561 0.01559 0.58247 D30 -2.81543 -0.00007 0.00000 0.00792 0.00781 -2.80761 D31 -2.97833 -0.00011 0.00000 -0.00931 -0.00921 -2.98754 D32 -0.07745 -0.00017 0.00000 -0.01700 -0.01699 -0.09444 D33 -1.15089 0.00009 0.00000 0.00102 0.00133 -1.14956 D34 1.75000 0.00003 0.00000 -0.00667 -0.00646 1.74354 D35 -0.52647 0.00000 0.00000 -0.01832 -0.01825 -0.54472 D36 -2.70350 0.00001 0.00000 -0.01686 -0.01681 -2.72031 D37 1.58149 0.00000 0.00000 -0.01759 -0.01756 1.56393 D38 3.00757 0.00010 0.00000 0.00517 0.00520 3.01277 D39 0.83054 0.00010 0.00000 0.00664 0.00664 0.83717 D40 -1.16767 0.00009 0.00000 0.00591 0.00589 -1.16178 D41 1.21814 0.00002 0.00000 0.00199 0.00205 1.22019 D42 -0.95889 0.00003 0.00000 0.00346 0.00349 -0.95540 D43 -2.95709 0.00002 0.00000 0.00273 0.00274 -2.95435 D44 -3.03065 -0.00022 0.00000 -0.01183 -0.01172 -3.04237 D45 1.00684 -0.00009 0.00000 -0.00841 -0.00876 0.99807 D46 -0.98163 0.00010 0.00000 -0.02323 -0.02207 -1.00370 D47 1.12715 0.00006 0.00000 -0.00969 -0.00951 1.11764 D48 -1.11854 0.00019 0.00000 -0.00628 -0.00656 -1.12511 D49 -3.10702 0.00038 0.00000 -0.02109 -0.01986 -3.12688 D50 -0.91963 -0.00007 0.00000 -0.00762 -0.00763 -0.92726 D51 3.11786 0.00006 0.00000 -0.00420 -0.00468 3.11318 D52 1.12939 0.00025 0.00000 -0.01902 -0.01798 1.11141 D53 -0.02829 0.00005 0.00000 0.01769 0.01769 -0.01060 D54 2.14031 0.00006 0.00000 0.01660 0.01661 2.15692 D55 -2.12619 0.00010 0.00000 0.01841 0.01844 -2.10775 D56 -2.19509 -0.00005 0.00000 0.01477 0.01475 -2.18034 D57 -0.02649 -0.00005 0.00000 0.01368 0.01367 -0.01282 D58 1.99019 -0.00001 0.00000 0.01549 0.01550 2.00570 D59 2.06737 -0.00003 0.00000 0.01674 0.01671 2.08408 D60 -2.04722 -0.00003 0.00000 0.01565 0.01563 -2.03159 D61 -0.03054 0.00001 0.00000 0.01746 0.01746 -0.01307 D62 -0.01148 -0.00002 0.00000 0.00851 0.00852 -0.00297 D63 1.78578 0.00002 0.00000 -0.02028 -0.02044 1.76534 D64 -1.93191 0.00019 0.00000 0.00719 0.00663 -1.92528 D65 -1.74917 -0.00036 0.00000 -0.02304 -0.02295 -1.77212 D66 0.04809 -0.00031 0.00000 -0.05183 -0.05191 -0.00381 D67 2.61359 -0.00015 0.00000 -0.02436 -0.02484 2.58875 D68 1.89300 0.00025 0.00000 0.03215 0.03252 1.92552 D69 -2.59292 0.00030 0.00000 0.00335 0.00356 -2.58936 D70 -0.02743 0.00046 0.00000 0.03083 0.03063 0.00320 D71 2.25426 -0.00124 0.00000 -0.11181 -0.11253 2.14173 D72 -2.40183 -0.00061 0.00000 -0.08610 -0.08652 -2.48835 D73 0.29821 -0.00128 0.00000 -0.13411 -0.13482 0.16340 D74 -2.24117 0.00086 0.00000 0.09758 0.09802 -2.14315 D75 -0.25600 0.00064 0.00000 0.08741 0.08775 -0.16824 D76 2.37420 0.00071 0.00000 0.11552 0.11521 2.48941 D77 0.43848 -0.00070 0.00000 -0.17064 -0.17087 0.26761 D78 -1.65101 0.00038 0.00000 -0.16316 -0.16236 -1.81337 D79 2.50360 0.00016 0.00000 -0.15490 -0.15573 2.34787 D80 -0.45445 0.00107 0.00000 0.18830 0.18863 -0.26582 D81 1.63515 0.00012 0.00000 0.18140 0.18067 1.81582 D82 -2.52459 0.00041 0.00000 0.17949 0.18024 -2.34434 Item Value Threshold Converged? Maximum Force 0.002833 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.329004 0.001800 NO RMS Displacement 0.049577 0.001200 NO Predicted change in Energy=-6.832316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780762 -0.705522 1.527892 2 6 0 -1.103528 -1.366311 0.356735 3 6 0 -1.106870 1.366116 0.357035 4 6 0 -0.784139 0.705407 1.528751 5 1 0 -0.313651 -1.244600 2.347285 6 1 0 -0.321029 1.246000 2.349377 7 6 0 -2.116973 -0.779713 -0.603263 8 1 0 -1.957227 -1.177112 -1.613632 9 1 0 -3.111416 -1.136593 -0.304836 10 6 0 -2.113232 0.777223 -0.609355 11 1 0 -1.938632 1.166117 -1.620716 12 1 0 -3.109465 1.141644 -0.326844 13 1 0 -0.972370 2.444794 0.305321 14 1 0 -0.964369 -2.444256 0.303278 15 6 0 0.714742 0.694238 -0.874605 16 1 0 0.382083 1.347458 -1.668882 17 6 0 0.715327 -0.689691 -0.877995 18 1 0 0.380293 -1.339631 -1.673943 19 8 0 1.785238 -1.145512 -0.111645 20 8 0 1.788373 1.145040 -0.108284 21 6 0 2.577570 -0.000918 0.178362 22 1 0 3.480179 -0.000347 -0.457593 23 1 0 2.854235 -0.004364 1.237000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382906 0.000000 3 C 2.401861 2.732429 0.000000 4 C 1.410933 2.401592 1.383333 0.000000 5 H 1.086371 2.144996 3.377296 2.166537 0.000000 6 H 2.166709 3.377439 2.145087 1.086341 2.490612 7 C 2.516503 1.514188 2.558723 2.920191 3.489101 8 H 3.387572 2.155677 3.327859 3.846373 4.288911 9 H 2.996108 2.126514 3.274115 3.488728 3.856540 10 C 2.922641 2.558822 1.514420 2.518560 4.008488 11 H 3.841539 3.319774 2.154837 3.385890 4.919059 12 H 3.503559 3.283428 2.128019 3.006772 4.545514 13 H 3.384654 3.813708 1.088261 2.134872 4.267922 14 H 2.134617 1.088204 3.813414 3.384471 2.457758 15 C 3.157190 3.011340 2.299267 2.832470 3.898366 16 H 3.973197 3.697932 2.514293 3.463691 4.830363 17 C 2.833165 2.300132 3.011983 3.160241 3.430619 18 H 3.464375 2.515172 3.695618 3.974334 4.081772 19 O 3.076691 2.934808 3.859045 3.566300 3.234422 20 O 3.564001 3.858266 2.940719 3.080743 4.019789 21 C 3.687288 3.930216 3.933930 3.691007 3.822320 22 H 4.753424 4.851737 4.855086 4.756896 4.879411 23 H 3.713413 4.277107 4.282862 3.718421 3.578605 6 7 8 9 10 6 H 0.000000 7 C 4.005872 0.000000 8 H 4.924840 1.097402 0.000000 9 H 4.528560 1.097879 1.745491 0.000000 10 C 3.490821 1.556952 2.202802 2.179861 0.000000 11 H 4.287732 2.203013 2.343313 2.899902 1.097531 12 H 3.866319 2.180151 2.891384 2.278344 1.097768 13 H 2.457542 3.540210 4.215510 4.215939 2.217880 14 H 4.268301 2.218337 2.503191 2.586425 3.539875 15 C 3.430936 3.203868 3.344777 4.279727 2.841599 16 H 4.080571 3.450461 3.442220 4.498407 2.770265 17 C 3.903442 2.847017 2.814478 3.895150 3.197617 18 H 4.833678 2.774203 2.343939 3.756023 3.439780 19 O 4.026452 3.950031 4.032742 4.900471 4.375237 20 O 3.240350 4.381941 4.657036 5.408550 3.950808 21 C 3.830142 4.822468 5.015881 5.821323 4.819713 22 H 4.886885 5.653030 5.682129 6.690554 5.649239 23 H 3.589303 5.357298 5.714158 6.264837 5.356830 11 12 13 14 15 11 H 0.000000 12 H 1.745151 0.000000 13 H 2.505652 2.581668 0.000000 14 H 4.205440 4.225774 4.889057 0.000000 15 C 2.796381 3.889059 2.702409 3.749262 0.000000 16 H 2.328288 3.746243 2.633660 4.481009 1.080849 17 C 3.322522 4.276282 3.751473 2.700978 1.383934 18 H 3.414530 4.488854 4.479850 2.633954 2.210752 19 O 4.635529 5.406987 4.546269 3.069077 2.261139 20 O 4.022245 4.902713 3.079306 4.542028 1.393970 21 C 4.999473 5.822633 4.312737 4.304746 2.249913 22 H 5.663656 6.689144 5.136725 5.128900 2.881664 23 H 5.701590 6.270937 4.637812 4.626731 3.086154 16 17 18 19 20 16 H 0.000000 17 C 2.210549 0.000000 18 H 2.687095 1.080835 0.000000 19 O 3.257104 1.392758 2.110054 0.000000 20 O 2.110471 2.260558 3.256927 2.290558 0.000000 21 C 3.170266 2.249054 3.170365 1.421967 1.420641 22 H 3.589150 2.880336 3.589218 2.074586 2.072713 23 H 4.047605 3.085093 4.046840 2.064901 2.065668 21 22 23 21 C 0.000000 22 H 1.104147 0.000000 23 H 1.094198 1.806507 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 -0.813782 -0.706233 1.466628 2 6 0 -1.100939 -1.366272 0.285815 3 6 0 -1.103763 1.366155 0.287624 4 6 0 -0.816912 0.704695 1.468216 5 1 0 -0.371888 -1.245888 2.299519 6 1 0 -0.378848 1.244712 2.302853 7 6 0 -2.084633 -0.778901 -0.704188 8 1 0 -1.894336 -1.175744 -1.709471 9 1 0 -3.087753 -1.135746 -0.436326 10 6 0 -2.080409 0.778037 -0.709246 11 1 0 -1.875083 1.167484 -1.714605 12 1 0 -3.084696 1.142502 -0.456922 13 1 0 -0.967546 2.444835 0.240657 14 1 0 -0.960427 -2.444215 0.235976 15 6 0 0.754304 0.694613 -0.888491 16 1 0 0.446059 1.348366 -1.692124 17 6 0 0.754725 -0.689314 -0.892678 18 1 0 0.443906 -1.338719 -1.698822 19 8 0 1.800767 -1.145807 -0.094440 20 8 0 1.804239 1.144743 -0.089636 21 6 0 2.584142 -0.001548 0.220183 22 1 0 3.505658 -0.000796 -0.388051 23 1 0 2.828510 -0.005670 1.286737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9517330 0.9981105 0.9268682 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9727008777 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.008509 -0.001186 0.003325 Ang= -1.06 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=329173426. 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) = -500.508368095 A.U. after 12 cycles NFock= 12 Conv=0.78D-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 0.000094357 0.000086140 0.000053203 2 6 0.000009840 -0.000002959 0.000021434 3 6 0.000037858 -0.000127269 0.000187836 4 6 0.000004180 0.000003433 -0.000272967 5 1 -0.000008611 0.000008000 0.000002696 6 1 0.000002728 -0.000004274 0.000011444 7 6 -0.000106247 -0.000043466 0.000006426 8 1 0.000041578 -0.000016025 -0.000012687 9 1 0.000001096 -0.000012025 -0.000061869 10 6 0.000059987 0.000071764 0.000004265 11 1 -0.000033987 0.000011847 -0.000016655 12 1 -0.000011310 0.000006685 0.000018524 13 1 0.000050701 -0.000004358 0.000036857 14 1 -0.000012302 -0.000016181 0.000046872 15 6 0.001270117 -0.000297065 0.000217900 16 1 -0.000040926 -0.000009223 0.000028935 17 6 0.000227873 0.000282694 0.000212710 18 1 -0.000044748 0.000018710 0.000021191 19 8 -0.000402755 0.000409360 0.000132687 20 8 -0.001427641 0.000052687 0.000180387 21 6 -0.000080255 -0.000421076 -0.000928256 22 1 0.000445939 -0.000107761 0.000197035 23 1 -0.000077472 0.000110364 -0.000087969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427641 RMS 0.000291352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013153 RMS 0.000132999 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 --- -0.03895 0.00024 0.00179 0.00316 0.00434 Eigenvalues --- 0.01336 0.01434 0.01493 0.01592 0.02275 Eigenvalues --- 0.02367 0.02509 0.02791 0.03172 0.03478 Eigenvalues --- 0.03554 0.03984 0.04262 0.04614 0.05128 Eigenvalues --- 0.05131 0.05420 0.07103 0.07151 0.07366 Eigenvalues --- 0.07438 0.07824 0.08407 0.09132 0.09377 Eigenvalues --- 0.09488 0.09982 0.10477 0.10866 0.11675 Eigenvalues --- 0.11714 0.12580 0.14479 0.18511 0.18930 Eigenvalues --- 0.23146 0.25303 0.25720 0.25754 0.28472 Eigenvalues --- 0.29207 0.29737 0.30244 0.31293 0.31682 Eigenvalues --- 0.31860 0.32535 0.33689 0.35081 0.35083 Eigenvalues --- 0.35787 0.35864 0.37204 0.38577 0.38892 Eigenvalues --- 0.41333 0.41462 0.43660 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56434 0.56051 -0.17354 0.17285 0.15568 D72 R18 D1 D29 D13 1 -0.15466 -0.12429 0.11837 -0.11746 -0.11286 RFO step: Lambda0=4.886137938D-07 Lambda=-2.39528966D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00658421 RMS(Int)= 0.00002973 Iteration 2 RMS(Cart)= 0.00003866 RMS(Int)= 0.00000972 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61331 0.00002 0.00000 0.00021 0.00021 2.61352 R2 2.66628 -0.00011 0.00000 -0.00052 -0.00052 2.66576 R3 2.05294 -0.00001 0.00000 -0.00005 -0.00005 2.05290 R4 2.86140 0.00003 0.00000 0.00010 0.00010 2.86150 R5 2.05641 0.00001 0.00000 0.00010 0.00010 2.05651 R6 4.34662 -0.00001 0.00000 -0.00055 -0.00055 4.34607 R7 2.61412 -0.00022 0.00000 -0.00022 -0.00022 2.61390 R8 2.86184 -0.00001 0.00000 0.00015 0.00015 2.86199 R9 2.05651 0.00000 0.00000 -0.00001 -0.00001 2.05651 R10 4.34498 -0.00004 0.00000 -0.00547 -0.00547 4.33951 R11 2.05289 0.00001 0.00000 0.00001 0.00001 2.05290 R12 2.07379 0.00002 0.00000 0.00027 0.00027 2.07405 R13 2.07469 -0.00001 0.00000 -0.00009 -0.00009 2.07460 R14 2.94221 0.00002 0.00000 0.00027 0.00028 2.94249 R15 2.07403 0.00001 0.00000 -0.00013 -0.00013 2.07390 R16 2.07448 0.00002 0.00000 0.00008 0.00008 2.07456 R17 2.04251 -0.00001 0.00000 0.00016 0.00016 2.04267 R18 2.61526 -0.00033 0.00000 -0.00027 -0.00028 2.61498 R19 2.63422 -0.00101 0.00000 -0.00231 -0.00231 2.63191 R20 2.04248 -0.00001 0.00000 -0.00001 -0.00001 2.04247 R21 2.63193 -0.00051 0.00000 -0.00112 -0.00112 2.63081 R22 2.68713 -0.00034 0.00000 -0.00182 -0.00182 2.68531 R23 2.68462 0.00019 0.00000 0.00104 0.00104 2.68566 R24 2.08654 0.00025 0.00000 0.00093 0.00093 2.08747 R25 2.06774 -0.00011 0.00000 -0.00046 -0.00046 2.06727 A1 2.06892 -0.00004 0.00000 0.00012 0.00011 2.06904 A2 2.09671 0.00003 0.00000 -0.00026 -0.00026 2.09645 A3 2.09069 0.00001 0.00000 0.00014 0.00014 2.09083 A4 2.10369 0.00004 0.00000 0.00205 0.00204 2.10573 A5 2.07725 -0.00002 0.00000 -0.00054 -0.00054 2.07671 A6 1.70065 -0.00008 0.00000 -0.00147 -0.00146 1.69919 A7 2.02438 -0.00002 0.00000 -0.00032 -0.00031 2.02407 A8 1.64583 0.00003 0.00000 -0.00241 -0.00242 1.64341 A9 1.73544 0.00004 0.00000 0.00110 0.00110 1.73654 A10 2.10576 0.00005 0.00000 -0.00176 -0.00177 2.10399 A11 2.07697 -0.00003 0.00000 -0.00034 -0.00034 2.07662 A12 1.70048 -0.00005 0.00000 0.00054 0.00055 1.70103 A13 2.02332 -0.00002 0.00000 0.00060 0.00061 2.02393 A14 1.64188 0.00005 0.00000 0.00402 0.00401 1.64589 A15 1.73784 -0.00001 0.00000 -0.00095 -0.00095 1.73689 A16 2.06879 0.00005 0.00000 -0.00030 -0.00030 2.06849 A17 2.09101 -0.00003 0.00000 -0.00002 -0.00002 2.09100 A18 2.09627 -0.00002 0.00000 0.00052 0.00052 2.09679 A19 1.92410 0.00001 0.00000 -0.00111 -0.00110 1.92301 A20 1.88386 0.00004 0.00000 0.00173 0.00174 1.88560 A21 1.96955 -0.00008 0.00000 -0.00048 -0.00052 1.96903 A22 1.83838 -0.00002 0.00000 -0.00052 -0.00053 1.83785 A23 1.93711 0.00003 0.00000 0.00019 0.00020 1.93731 A24 1.90530 0.00003 0.00000 0.00025 0.00026 1.90556 A25 1.96921 -0.00001 0.00000 0.00007 0.00003 1.96924 A26 1.92253 0.00000 0.00000 0.00082 0.00084 1.92336 A27 1.88572 0.00001 0.00000 -0.00112 -0.00111 1.88462 A28 1.93726 0.00000 0.00000 -0.00016 -0.00014 1.93712 A29 1.90580 0.00000 0.00000 -0.00010 -0.00009 1.90571 A30 1.83785 -0.00001 0.00000 0.00046 0.00046 1.83831 A31 1.54400 0.00002 0.00000 0.00171 0.00172 1.54571 A32 1.86906 -0.00002 0.00000 0.00026 0.00026 1.86931 A33 1.79386 -0.00029 0.00000 -0.00489 -0.00488 1.78898 A34 2.21766 -0.00002 0.00000 -0.00084 -0.00084 2.21681 A35 2.03262 -0.00006 0.00000 0.00149 0.00150 2.03413 A36 1.90119 0.00021 0.00000 0.00066 0.00064 1.90183 A37 1.86765 0.00006 0.00000 0.00001 0.00001 1.86766 A38 1.54410 0.00000 0.00000 -0.00149 -0.00149 1.54262 A39 1.78832 -0.00014 0.00000 0.00023 0.00024 1.78856 A40 2.21806 0.00001 0.00000 0.00055 0.00055 2.21861 A41 1.90314 0.00001 0.00000 -0.00106 -0.00107 1.90206 A42 2.03368 0.00002 0.00000 0.00133 0.00134 2.03501 A43 1.85129 -0.00007 0.00000 -0.00118 -0.00123 1.85005 A44 1.85242 -0.00013 0.00000 -0.00245 -0.00250 1.84992 A45 1.87403 -0.00010 0.00000 -0.00111 -0.00115 1.87288 A46 1.91607 0.00022 0.00000 0.00234 0.00234 1.91841 A47 1.91312 -0.00008 0.00000 -0.00033 -0.00032 1.91280 A48 1.91505 0.00038 0.00000 0.00328 0.00329 1.91834 A49 1.91582 -0.00023 0.00000 -0.00277 -0.00276 1.91306 A50 1.92896 -0.00018 0.00000 -0.00140 -0.00140 1.92756 D1 -0.58381 0.00000 0.00000 0.00184 0.00185 -0.58196 D2 2.98786 -0.00001 0.00000 -0.00120 -0.00120 2.98666 D3 1.15253 -0.00001 0.00000 -0.00145 -0.00145 1.15108 D4 2.80515 0.00000 0.00000 0.00185 0.00185 2.80701 D5 0.09364 -0.00001 0.00000 -0.00120 -0.00120 0.09244 D6 -1.74169 0.00000 0.00000 -0.00145 -0.00145 -1.74314 D7 -0.00283 0.00000 0.00000 0.00237 0.00237 -0.00047 D8 -2.89671 -0.00001 0.00000 0.00137 0.00137 -2.89533 D9 2.89226 0.00000 0.00000 0.00231 0.00231 2.89457 D10 -0.00161 -0.00001 0.00000 0.00131 0.00131 -0.00030 D11 2.73733 -0.00004 0.00000 -0.01283 -0.01284 2.72449 D12 -1.54647 -0.00004 0.00000 -0.01307 -0.01307 -1.55955 D13 0.56048 -0.00003 0.00000 -0.01188 -0.01188 0.54860 D14 -0.82192 -0.00002 0.00000 -0.00995 -0.00995 -0.83187 D15 1.17746 -0.00002 0.00000 -0.01019 -0.01018 1.16728 D16 -2.99877 -0.00001 0.00000 -0.00899 -0.00899 -3.00776 D17 0.97018 0.00004 0.00000 -0.01001 -0.01001 0.96016 D18 2.96956 0.00004 0.00000 -0.01025 -0.01025 2.95931 D19 -1.20667 0.00005 0.00000 -0.00906 -0.00906 -1.21573 D20 -0.99327 0.00001 0.00000 -0.00420 -0.00420 -0.99747 D21 3.04701 -0.00002 0.00000 -0.00424 -0.00424 3.04277 D22 1.00769 -0.00003 0.00000 -0.00528 -0.00528 1.00241 D23 1.12860 0.00004 0.00000 -0.00283 -0.00284 1.12577 D24 -1.11431 0.00002 0.00000 -0.00287 -0.00288 -1.11719 D25 3.12956 0.00001 0.00000 -0.00391 -0.00392 3.12564 D26 -3.10811 0.00004 0.00000 -0.00352 -0.00352 -3.11162 D27 0.93217 0.00001 0.00000 -0.00356 -0.00356 0.92861 D28 -1.10715 0.00000 0.00000 -0.00459 -0.00460 -1.11175 D29 0.58247 -0.00001 0.00000 0.00288 0.00288 0.58534 D30 -2.80761 0.00000 0.00000 0.00380 0.00380 -2.80382 D31 -2.98754 0.00001 0.00000 -0.00093 -0.00093 -2.98847 D32 -0.09444 0.00002 0.00000 -0.00001 -0.00001 -0.09445 D33 -1.14956 -0.00004 0.00000 -0.00181 -0.00181 -1.15137 D34 1.74354 -0.00003 0.00000 -0.00090 -0.00089 1.74265 D35 -0.54472 0.00001 0.00000 -0.01277 -0.01277 -0.55748 D36 -2.72031 0.00001 0.00000 -0.01325 -0.01324 -2.73355 D37 1.56393 0.00001 0.00000 -0.01361 -0.01361 1.55031 D38 3.01277 -0.00001 0.00000 -0.00887 -0.00887 3.00390 D39 0.83717 -0.00001 0.00000 -0.00935 -0.00934 0.82783 D40 -1.16178 0.00000 0.00000 -0.00971 -0.00972 -1.17149 D41 1.22019 -0.00001 0.00000 -0.00997 -0.00998 1.21022 D42 -0.95540 -0.00001 0.00000 -0.01045 -0.01045 -0.96585 D43 -2.95435 -0.00001 0.00000 -0.01082 -0.01083 -2.96518 D44 -3.04237 0.00003 0.00000 -0.00388 -0.00388 -3.04625 D45 0.99807 0.00004 0.00000 -0.00367 -0.00367 0.99440 D46 -1.00370 -0.00006 0.00000 -0.00234 -0.00233 -1.00603 D47 1.11764 -0.00002 0.00000 -0.00296 -0.00295 1.11468 D48 -1.12511 -0.00001 0.00000 -0.00276 -0.00275 -1.12785 D49 -3.12688 -0.00011 0.00000 -0.00143 -0.00141 -3.12829 D50 -0.92726 -0.00001 0.00000 -0.00433 -0.00433 -0.93159 D51 3.11318 0.00000 0.00000 -0.00412 -0.00412 3.10906 D52 1.11141 -0.00010 0.00000 -0.00279 -0.00278 1.10863 D53 -0.01060 0.00000 0.00000 0.01604 0.01604 0.00544 D54 2.15692 0.00001 0.00000 0.01706 0.01705 2.17398 D55 -2.10775 0.00000 0.00000 0.01747 0.01747 -2.09028 D56 -2.18034 0.00003 0.00000 0.01771 0.01771 -2.16262 D57 -0.01282 0.00003 0.00000 0.01873 0.01873 0.00592 D58 2.00570 0.00002 0.00000 0.01915 0.01915 2.02485 D59 2.08408 0.00002 0.00000 0.01808 0.01808 2.10216 D60 -2.03159 0.00002 0.00000 0.01910 0.01910 -2.01249 D61 -0.01307 0.00002 0.00000 0.01952 0.01952 0.00644 D62 -0.00297 -0.00001 0.00000 0.00473 0.00473 0.00177 D63 1.76534 0.00005 0.00000 0.00301 0.00301 1.76835 D64 -1.92528 0.00013 0.00000 0.00494 0.00493 -1.92035 D65 -1.77212 -0.00001 0.00000 0.00261 0.00262 -1.76951 D66 -0.00381 0.00004 0.00000 0.00089 0.00089 -0.00292 D67 2.58875 0.00012 0.00000 0.00283 0.00282 2.59157 D68 1.92552 -0.00025 0.00000 -0.00048 -0.00047 1.92504 D69 -2.58936 -0.00019 0.00000 -0.00220 -0.00220 -2.59156 D70 0.00320 -0.00011 0.00000 -0.00026 -0.00027 0.00293 D71 2.14173 0.00018 0.00000 0.00824 0.00823 2.14997 D72 -2.48835 0.00004 0.00000 0.00808 0.00807 -2.48028 D73 0.16340 0.00025 0.00000 0.00999 0.00999 0.17339 D74 -2.14315 -0.00010 0.00000 -0.00951 -0.00951 -2.15266 D75 -0.16824 -0.00010 0.00000 -0.00980 -0.00980 -0.17805 D76 2.48941 -0.00004 0.00000 -0.00827 -0.00828 2.48113 D77 0.26761 0.00022 0.00000 0.01597 0.01597 0.28358 D78 -1.81337 -0.00029 0.00000 0.01137 0.01137 -1.80200 D79 2.34787 -0.00016 0.00000 0.01182 0.01182 2.35969 D80 -0.26582 -0.00030 0.00000 -0.01598 -0.01598 -0.28179 D81 1.81582 0.00012 0.00000 -0.01199 -0.01199 1.80383 D82 -2.34434 -0.00001 0.00000 -0.01340 -0.01339 -2.35773 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.033102 0.001800 NO RMS Displacement 0.006588 0.001200 NO Predicted change in Energy=-1.182257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784167 -0.705185 1.528535 2 6 0 -1.106858 -1.366167 0.357335 3 6 0 -1.103642 1.365748 0.355738 4 6 0 -0.782715 0.705474 1.528055 5 1 0 -0.320543 -1.245203 2.349254 6 1 0 -0.318266 1.245246 2.348469 7 6 0 -2.114267 -0.778389 -0.608362 8 1 0 -1.942990 -1.170165 -1.619191 9 1 0 -3.110507 -1.140248 -0.322353 10 6 0 -2.115468 0.778708 -0.606189 11 1 0 -1.950777 1.173339 -1.616915 12 1 0 -3.110324 1.138371 -0.312779 13 1 0 -0.966257 2.444022 0.303282 14 1 0 -0.969984 -2.444535 0.305458 15 6 0 0.714641 0.691078 -0.873890 16 1 0 0.382264 1.340814 -1.671253 17 6 0 0.715974 -0.692707 -0.872711 18 1 0 0.383010 -1.345923 -1.666835 19 8 0 1.783058 -1.143812 -0.100725 20 8 0 1.783641 1.145438 -0.105427 21 6 0 2.578119 0.001066 0.175651 22 1 0 3.476380 -0.000469 -0.467276 23 1 0 2.864054 0.002964 1.231572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383017 0.000000 3 C 2.401308 2.731918 0.000000 4 C 1.410659 2.401531 1.383215 0.000000 5 H 1.086346 2.144916 3.377043 2.166359 0.000000 6 H 2.166457 3.377273 2.145301 1.086345 2.490450 7 C 2.518106 1.514242 2.558940 2.922184 3.490395 8 H 3.386334 2.155038 3.322003 3.843100 4.287951 9 H 3.004484 2.127822 3.281362 3.499903 3.864247 10 C 2.920847 2.558547 1.514500 2.517259 4.006572 11 H 3.844955 3.325501 2.155462 3.387344 4.923160 12 H 3.492870 3.276529 2.127296 2.998973 4.533291 13 H 3.384067 3.813166 1.088256 2.134551 4.267708 14 H 2.134428 1.088256 3.812958 3.384134 2.457086 15 C 3.157154 3.010986 2.296371 2.830481 3.899929 16 H 3.973073 3.695998 2.513410 3.463582 4.831759 17 C 2.831353 2.299843 3.009539 3.156684 3.429384 18 H 3.461681 2.513440 3.695145 3.971708 4.078493 19 O 3.072055 2.934429 3.852180 3.557523 3.230761 20 O 3.562060 3.857110 2.932169 3.073762 4.020971 21 C 3.692432 3.934640 3.930668 3.690581 3.831446 22 H 4.757326 4.852957 4.849795 4.756006 4.888643 23 H 3.728161 4.290333 4.285660 3.725634 3.598443 6 7 8 9 10 6 H 0.000000 7 C 4.007939 0.000000 8 H 4.921003 1.097542 0.000000 9 H 4.540979 1.097833 1.745217 0.000000 10 C 3.489642 1.557099 2.203185 2.180151 0.000000 11 H 4.288885 2.202987 2.343518 2.893709 1.097462 12 H 3.858660 2.180245 2.898055 2.278640 1.097810 13 H 2.457590 3.540192 4.208593 4.223296 2.218355 14 H 4.267682 2.218219 2.505002 2.584018 3.540131 15 C 3.428936 3.198838 3.329069 4.276647 2.844093 16 H 4.081426 3.442880 3.422649 4.491620 2.772903 17 C 3.898886 2.843850 2.802728 3.891676 3.202056 18 H 4.829970 2.771074 2.333117 3.748946 3.446943 19 O 4.015185 3.947198 4.023663 4.898582 4.376080 20 O 3.232581 4.375814 4.641258 5.405933 3.948203 21 C 3.828598 4.820863 5.003365 5.823322 4.821386 22 H 4.886672 5.646274 5.662567 6.686344 5.647582 23 H 3.594146 5.364658 5.710583 6.278297 5.364214 11 12 13 14 15 11 H 0.000000 12 H 1.745435 0.000000 13 H 2.504210 2.584817 0.000000 14 H 4.212657 4.219062 4.888559 0.000000 15 C 2.808757 3.891694 2.698883 3.749785 0.000000 16 H 2.339675 3.752946 2.633318 4.479377 1.080934 17 C 3.338791 4.278660 3.748591 2.701746 1.383786 18 H 3.434492 4.495394 4.479461 2.632011 2.210908 19 O 4.648606 5.403565 4.538117 3.071824 2.259672 20 O 4.028802 4.898361 3.068437 4.543036 1.392745 21 C 5.009831 5.821547 4.306614 4.311247 2.247265 22 H 5.670408 6.686218 5.128969 5.132322 2.875895 23 H 5.715440 6.274342 4.635922 4.641959 3.086495 16 17 18 19 20 16 H 0.000000 17 C 2.210032 0.000000 18 H 2.686740 1.080828 0.000000 19 O 3.256094 1.392165 2.110375 0.000000 20 O 2.110413 2.259959 3.256784 2.289255 0.000000 21 C 3.166663 2.246769 3.166645 1.421004 1.421192 22 H 3.580804 2.874616 3.580241 2.075797 2.075911 23 H 4.046668 3.086457 4.046708 2.063654 2.064002 21 22 23 21 C 0.000000 22 H 1.104641 0.000000 23 H 1.093953 1.805835 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 -0.815260 -0.707456 1.465989 2 6 0 -1.103727 -1.366247 0.284669 3 6 0 -1.099160 1.365665 0.287919 4 6 0 -0.813120 0.703200 1.468006 5 1 0 -0.376200 -1.249134 2.299031 6 1 0 -0.372711 1.241311 2.302646 7 6 0 -2.082056 -0.776271 -0.709177 8 1 0 -1.881349 -1.166393 -1.715219 9 1 0 -3.086440 -1.138096 -0.453182 10 6 0 -2.082576 0.780820 -0.704331 11 1 0 -1.888080 1.177107 -1.709095 12 1 0 -3.085449 1.140503 -0.439642 13 1 0 -0.959778 2.443956 0.241397 14 1 0 -0.965904 -2.444595 0.234958 15 6 0 0.754133 0.692155 -0.888945 16 1 0 0.445629 1.343442 -1.694595 17 6 0 0.754769 -0.691630 -0.890134 18 1 0 0.444962 -1.343299 -1.694831 19 8 0 1.798502 -1.144630 -0.087927 20 8 0 1.800317 1.144624 -0.088626 21 6 0 2.585649 -0.000650 0.213674 22 1 0 3.502407 -0.001552 -0.402595 23 1 0 2.840448 -0.000725 1.277539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534215 0.9990925 0.9275750 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1943273507 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000294 -0.000169 0.000179 Ang= -0.04 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=329173426. 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) = -500.508381192 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 -0.000036538 -0.000001934 0.000013566 2 6 0.000074305 -0.000046755 -0.000009086 3 6 -0.000068005 -0.000029729 0.000048008 4 6 0.000045822 0.000027155 -0.000030019 5 1 -0.000003323 -0.000003528 0.000000250 6 1 0.000032265 -0.000008902 -0.000018606 7 6 -0.000043073 0.000014571 -0.000009304 8 1 -0.000003272 0.000007449 0.000010481 9 1 0.000010632 -0.000010144 0.000006458 10 6 0.000063135 0.000032389 -0.000002752 11 1 0.000010662 0.000001459 -0.000008462 12 1 -0.000001238 0.000002291 -0.000012820 13 1 0.000010539 -0.000000434 0.000002793 14 1 -0.000029136 -0.000004725 0.000026576 15 6 0.000103851 0.000000240 -0.000220709 16 1 -0.000021649 -0.000002914 0.000009995 17 6 -0.000120915 0.000060784 -0.000015121 18 1 0.000005516 0.000026269 -0.000034462 19 8 0.000038733 -0.000051881 0.000122320 20 8 -0.000127857 -0.000118532 0.000154369 21 6 0.000049143 0.000093383 -0.000017950 22 1 -0.000011343 0.000009800 -0.000023836 23 1 0.000021745 0.000003689 0.000008312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220709 RMS 0.000053670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128224 RMS 0.000023299 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 --- -0.03895 0.00059 0.00193 0.00292 0.00417 Eigenvalues --- 0.01336 0.01435 0.01494 0.01593 0.02276 Eigenvalues --- 0.02366 0.02509 0.02792 0.03171 0.03476 Eigenvalues --- 0.03554 0.03984 0.04262 0.04616 0.05129 Eigenvalues --- 0.05131 0.05420 0.07104 0.07148 0.07366 Eigenvalues --- 0.07435 0.07827 0.08407 0.09131 0.09374 Eigenvalues --- 0.09496 0.09988 0.10478 0.10866 0.11676 Eigenvalues --- 0.11714 0.12576 0.14479 0.18509 0.18929 Eigenvalues --- 0.23118 0.25303 0.25718 0.25739 0.28472 Eigenvalues --- 0.29162 0.29736 0.30243 0.31293 0.31682 Eigenvalues --- 0.31855 0.32537 0.33691 0.35081 0.35083 Eigenvalues --- 0.35787 0.35864 0.37188 0.38577 0.38889 Eigenvalues --- 0.41333 0.41456 0.43661 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56557 0.55919 -0.17387 0.17269 0.15575 D72 R18 D1 D29 D13 1 -0.15430 -0.12418 0.11902 -0.11672 -0.11398 RFO step: Lambda0=9.399038697D-09 Lambda=-4.84553700D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00472739 RMS(Int)= 0.00002412 Iteration 2 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61352 0.00000 0.00000 0.00007 0.00007 2.61359 R2 2.66576 0.00001 0.00000 0.00002 0.00002 2.66578 R3 2.05290 0.00000 0.00000 -0.00005 -0.00005 2.05285 R4 2.86150 0.00003 0.00000 0.00015 0.00015 2.86165 R5 2.05651 0.00000 0.00000 0.00002 0.00002 2.05653 R6 4.34607 0.00000 0.00000 -0.00207 -0.00207 4.34400 R7 2.61390 -0.00002 0.00000 -0.00022 -0.00022 2.61368 R8 2.86199 -0.00003 0.00000 -0.00024 -0.00024 2.86175 R9 2.05651 0.00000 0.00000 -0.00002 -0.00002 2.05648 R10 4.33951 -0.00004 0.00000 0.00007 0.00007 4.33959 R11 2.05290 0.00000 0.00000 -0.00005 -0.00005 2.05285 R12 2.07405 -0.00001 0.00000 0.00000 0.00000 2.07405 R13 2.07460 0.00000 0.00000 -0.00004 -0.00004 2.07456 R14 2.94249 0.00002 0.00000 0.00002 0.00003 2.94252 R15 2.07390 0.00001 0.00000 -0.00005 -0.00005 2.07385 R16 2.07456 0.00000 0.00000 0.00004 0.00004 2.07460 R17 2.04267 0.00000 0.00000 -0.00001 -0.00001 2.04266 R18 2.61498 -0.00006 0.00000 0.00014 0.00014 2.61512 R19 2.63191 -0.00003 0.00000 0.00093 0.00093 2.63284 R20 2.04247 0.00001 0.00000 0.00015 0.00015 2.04262 R21 2.63081 0.00013 0.00000 0.00121 0.00121 2.63203 R22 2.68531 0.00005 0.00000 0.00035 0.00035 2.68566 R23 2.68566 -0.00005 0.00000 -0.00114 -0.00114 2.68452 R24 2.08747 0.00001 0.00000 0.00022 0.00022 2.08769 R25 2.06727 0.00001 0.00000 -0.00022 -0.00022 2.06705 A1 2.06904 0.00000 0.00000 0.00006 0.00006 2.06910 A2 2.09645 -0.00001 0.00000 -0.00026 -0.00026 2.09619 A3 2.09083 0.00001 0.00000 -0.00007 -0.00007 2.09077 A4 2.10573 -0.00001 0.00000 0.00054 0.00053 2.10626 A5 2.07671 -0.00001 0.00000 -0.00029 -0.00029 2.07643 A6 1.69919 -0.00002 0.00000 -0.00082 -0.00082 1.69837 A7 2.02407 0.00001 0.00000 -0.00034 -0.00033 2.02374 A8 1.64341 0.00000 0.00000 -0.00026 -0.00027 1.64314 A9 1.73654 0.00003 0.00000 0.00135 0.00135 1.73789 A10 2.10399 0.00002 0.00000 -0.00015 -0.00015 2.10384 A11 2.07662 -0.00001 0.00000 0.00006 0.00005 2.07668 A12 1.70103 -0.00002 0.00000 -0.00076 -0.00076 1.70027 A13 2.02393 0.00000 0.00000 0.00037 0.00037 2.02430 A14 1.64589 0.00000 0.00000 0.00082 0.00081 1.64670 A15 1.73689 0.00000 0.00000 -0.00070 -0.00070 1.73619 A16 2.06849 0.00001 0.00000 0.00003 0.00003 2.06851 A17 2.09100 -0.00001 0.00000 -0.00011 -0.00011 2.09088 A18 2.09679 0.00000 0.00000 0.00006 0.00006 2.09685 A19 1.92301 0.00000 0.00000 -0.00040 -0.00039 1.92261 A20 1.88560 0.00000 0.00000 0.00026 0.00026 1.88586 A21 1.96903 -0.00001 0.00000 0.00001 0.00001 1.96904 A22 1.83785 0.00000 0.00000 -0.00008 -0.00008 1.83777 A23 1.93731 0.00000 0.00000 -0.00006 -0.00006 1.93725 A24 1.90556 0.00001 0.00000 0.00028 0.00028 1.90584 A25 1.96924 0.00000 0.00000 0.00003 0.00003 1.96927 A26 1.92336 0.00000 0.00000 0.00020 0.00020 1.92357 A27 1.88462 0.00000 0.00000 -0.00022 -0.00022 1.88439 A28 1.93712 0.00000 0.00000 -0.00006 -0.00006 1.93706 A29 1.90571 0.00000 0.00000 -0.00006 -0.00006 1.90565 A30 1.83831 0.00000 0.00000 0.00011 0.00010 1.83841 A31 1.54571 0.00000 0.00000 0.00062 0.00062 1.54634 A32 1.86931 0.00001 0.00000 -0.00020 -0.00020 1.86911 A33 1.78898 -0.00008 0.00000 -0.00341 -0.00340 1.78558 A34 2.21681 0.00001 0.00000 0.00094 0.00094 2.21775 A35 2.03413 0.00002 0.00000 0.00114 0.00114 2.03527 A36 1.90183 0.00000 0.00000 -0.00058 -0.00059 1.90124 A37 1.86766 0.00001 0.00000 0.00034 0.00034 1.86800 A38 1.54262 0.00003 0.00000 0.00083 0.00083 1.54345 A39 1.78856 -0.00003 0.00000 -0.00070 -0.00069 1.78787 A40 2.21861 -0.00003 0.00000 -0.00048 -0.00048 2.21813 A41 1.90206 -0.00001 0.00000 -0.00066 -0.00067 1.90139 A42 2.03501 0.00003 0.00000 0.00088 0.00089 2.03590 A43 1.85005 -0.00003 0.00000 -0.00188 -0.00192 1.84813 A44 1.84992 0.00006 0.00000 -0.00139 -0.00144 1.84848 A45 1.87288 -0.00003 0.00000 -0.00101 -0.00105 1.87183 A46 1.91841 0.00002 0.00000 -0.00005 -0.00004 1.91837 A47 1.91280 0.00000 0.00000 -0.00017 -0.00016 1.91264 A48 1.91834 -0.00001 0.00000 -0.00023 -0.00022 1.91812 A49 1.91306 0.00001 0.00000 0.00056 0.00057 1.91363 A50 1.92756 0.00000 0.00000 0.00085 0.00085 1.92841 D1 -0.58196 0.00000 0.00000 0.00010 0.00010 -0.58186 D2 2.98666 0.00000 0.00000 0.00040 0.00040 2.98706 D3 1.15108 -0.00002 0.00000 -0.00061 -0.00061 1.15047 D4 2.80701 0.00001 0.00000 0.00132 0.00132 2.80832 D5 0.09244 0.00001 0.00000 0.00162 0.00162 0.09406 D6 -1.74314 -0.00001 0.00000 0.00061 0.00061 -1.74253 D7 -0.00047 0.00002 0.00000 0.00263 0.00263 0.00216 D8 -2.89533 0.00002 0.00000 0.00275 0.00275 -2.89258 D9 2.89457 0.00001 0.00000 0.00139 0.00139 2.89596 D10 -0.00030 0.00001 0.00000 0.00151 0.00151 0.00121 D11 2.72449 -0.00001 0.00000 -0.00482 -0.00482 2.71967 D12 -1.55955 -0.00001 0.00000 -0.00498 -0.00498 -1.56453 D13 0.54860 0.00000 0.00000 -0.00445 -0.00445 0.54415 D14 -0.83187 -0.00001 0.00000 -0.00511 -0.00511 -0.83698 D15 1.16728 -0.00002 0.00000 -0.00527 -0.00527 1.16200 D16 -3.00776 -0.00001 0.00000 -0.00474 -0.00474 -3.01250 D17 0.96016 0.00002 0.00000 -0.00379 -0.00379 0.95637 D18 2.95931 0.00001 0.00000 -0.00395 -0.00395 2.95536 D19 -1.21573 0.00002 0.00000 -0.00342 -0.00342 -1.21915 D20 -0.99747 -0.00001 0.00000 -0.00320 -0.00320 -1.00066 D21 3.04277 0.00001 0.00000 -0.00307 -0.00307 3.03970 D22 1.00241 -0.00003 0.00000 -0.00411 -0.00412 0.99829 D23 1.12577 -0.00002 0.00000 -0.00284 -0.00284 1.12293 D24 -1.11719 0.00000 0.00000 -0.00271 -0.00271 -1.11989 D25 3.12564 -0.00003 0.00000 -0.00375 -0.00376 3.12188 D26 -3.11162 0.00000 0.00000 -0.00302 -0.00301 -3.11464 D27 0.92861 0.00001 0.00000 -0.00288 -0.00288 0.92573 D28 -1.11175 -0.00002 0.00000 -0.00393 -0.00394 -1.11568 D29 0.58534 -0.00002 0.00000 -0.00097 -0.00097 0.58437 D30 -2.80382 -0.00002 0.00000 -0.00111 -0.00112 -2.80493 D31 -2.98847 0.00000 0.00000 -0.00016 -0.00016 -2.98863 D32 -0.09445 0.00000 0.00000 -0.00030 -0.00030 -0.09475 D33 -1.15137 -0.00002 0.00000 -0.00143 -0.00143 -1.15281 D34 1.74265 -0.00002 0.00000 -0.00158 -0.00158 1.74107 D35 -0.55748 0.00002 0.00000 -0.00344 -0.00344 -0.56092 D36 -2.73355 0.00001 0.00000 -0.00354 -0.00354 -2.73709 D37 1.55031 0.00002 0.00000 -0.00365 -0.00365 1.54666 D38 3.00390 0.00000 0.00000 -0.00416 -0.00416 2.99974 D39 0.82783 -0.00001 0.00000 -0.00426 -0.00426 0.82357 D40 -1.17149 -0.00001 0.00000 -0.00437 -0.00437 -1.17587 D41 1.21022 0.00001 0.00000 -0.00386 -0.00386 1.20635 D42 -0.96585 0.00000 0.00000 -0.00397 -0.00397 -0.96982 D43 -2.96518 0.00000 0.00000 -0.00407 -0.00407 -2.96925 D44 -3.04625 0.00001 0.00000 -0.00145 -0.00145 -3.04770 D45 0.99440 0.00000 0.00000 -0.00264 -0.00264 0.99177 D46 -1.00603 0.00003 0.00000 -0.00042 -0.00041 -1.00645 D47 1.11468 -0.00001 0.00000 -0.00133 -0.00133 1.11335 D48 -1.12785 -0.00002 0.00000 -0.00252 -0.00252 -1.13037 D49 -3.12829 0.00001 0.00000 -0.00031 -0.00030 -3.12859 D50 -0.93159 0.00000 0.00000 -0.00178 -0.00178 -0.93336 D51 3.10906 -0.00002 0.00000 -0.00297 -0.00297 3.10610 D52 1.10863 0.00001 0.00000 -0.00075 -0.00074 1.10788 D53 0.00544 -0.00001 0.00000 0.00560 0.00560 0.01104 D54 2.17398 0.00000 0.00000 0.00585 0.00585 2.17983 D55 -2.09028 -0.00001 0.00000 0.00591 0.00591 -2.08437 D56 -2.16262 0.00000 0.00000 0.00616 0.00616 -2.15646 D57 0.00592 0.00000 0.00000 0.00641 0.00641 0.01233 D58 2.02485 0.00000 0.00000 0.00647 0.00647 2.03132 D59 2.10216 -0.00001 0.00000 0.00613 0.00613 2.10828 D60 -2.01249 -0.00001 0.00000 0.00638 0.00638 -2.00611 D61 0.00644 -0.00001 0.00000 0.00643 0.00643 0.01288 D62 0.00177 0.00001 0.00000 0.00342 0.00342 0.00518 D63 1.76835 0.00004 0.00000 0.00459 0.00459 1.77294 D64 -1.92035 0.00004 0.00000 0.00436 0.00436 -1.91599 D65 -1.76951 -0.00001 0.00000 0.00231 0.00232 -1.76719 D66 -0.00292 0.00002 0.00000 0.00349 0.00349 0.00057 D67 2.59157 0.00002 0.00000 0.00326 0.00325 2.59482 D68 1.92504 -0.00007 0.00000 -0.00086 -0.00086 1.92419 D69 -2.59156 -0.00004 0.00000 0.00031 0.00032 -2.59124 D70 0.00293 -0.00004 0.00000 0.00008 0.00008 0.00301 D71 2.14997 0.00003 0.00000 0.00788 0.00788 2.15784 D72 -2.48028 0.00000 0.00000 0.00712 0.00712 -2.47316 D73 0.17339 0.00006 0.00000 0.00993 0.00992 0.18331 D74 -2.15266 0.00002 0.00000 -0.00973 -0.00972 -2.16238 D75 -0.17805 0.00002 0.00000 -0.00993 -0.00993 -0.18797 D76 2.48113 0.00000 0.00000 -0.01056 -0.01055 2.47058 D77 0.28358 0.00001 0.00000 0.01611 0.01611 0.29969 D78 -1.80200 0.00003 0.00000 0.01702 0.01702 -1.78498 D79 2.35969 0.00001 0.00000 0.01610 0.01610 2.37579 D80 -0.28179 -0.00005 0.00000 -0.01611 -0.01611 -0.29790 D81 1.80383 -0.00004 0.00000 -0.01690 -0.01690 1.78692 D82 -2.35773 -0.00004 0.00000 -0.01564 -0.01563 -2.37337 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.027266 0.001800 NO RMS Displacement 0.004730 0.001200 NO Predicted change in Energy=-2.422807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787391 -0.705515 1.528872 2 6 0 -1.109002 -1.366250 0.357193 3 6 0 -1.103800 1.365741 0.355962 4 6 0 -0.783338 0.705149 1.528088 5 1 0 -0.325344 -1.246133 2.350053 6 1 0 -0.317228 1.244119 2.348054 7 6 0 -2.113299 -0.777446 -0.611241 8 1 0 -1.936952 -1.166674 -1.622180 9 1 0 -3.110269 -1.141410 -0.330588 10 6 0 -2.116370 0.779654 -0.605562 11 1 0 -1.954033 1.176688 -1.615698 12 1 0 -3.111133 1.137396 -0.309428 13 1 0 -0.964617 2.443759 0.303207 14 1 0 -0.974249 -2.444944 0.306300 15 6 0 0.714688 0.689167 -0.872391 16 1 0 0.383064 1.337637 -1.671091 17 6 0 0.716528 -0.694685 -0.867827 18 1 0 0.387192 -1.349600 -1.662172 19 8 0 1.781258 -1.142820 -0.089728 20 8 0 1.780936 1.145194 -0.100206 21 6 0 2.579690 0.002906 0.174094 22 1 0 3.469564 0.000296 -0.480589 23 1 0 2.878483 0.007234 1.226321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383053 0.000000 3 C 2.401236 2.731996 0.000000 4 C 1.410669 2.401613 1.383098 0.000000 5 H 1.086322 2.144770 3.377023 2.166307 0.000000 6 H 2.166376 3.377049 2.145208 1.086320 2.490267 7 C 2.518588 1.514320 2.558871 2.922946 3.490804 8 H 3.385748 2.154820 3.319686 3.841710 4.287451 9 H 3.007217 2.128066 3.283759 3.504149 3.866860 10 C 2.920226 2.558631 1.514373 2.516941 4.005902 11 H 3.846044 3.327598 2.155476 3.387664 4.924416 12 H 3.489333 3.274318 2.127034 2.996988 4.529313 13 H 3.384019 3.813126 1.088245 2.134470 4.267734 14 H 2.134295 1.088269 3.813211 3.384125 2.456655 15 C 3.157125 3.010391 2.296411 2.829600 3.900153 16 H 3.972933 3.694753 2.514060 3.463420 4.831905 17 C 2.829497 2.298745 3.009420 3.154289 3.427002 18 H 3.460816 2.513306 3.697161 3.971132 4.076317 19 O 3.067419 2.933132 3.849036 3.550981 3.225054 20 O 3.560241 3.855943 2.928896 3.069280 4.019780 21 C 3.697907 3.938852 3.931729 3.692749 3.838504 22 H 4.760017 4.851040 4.845608 4.755920 4.895655 23 H 3.746756 4.306028 4.296702 3.739930 3.619144 6 7 8 9 10 6 H 0.000000 7 C 4.008743 0.000000 8 H 4.919165 1.097541 0.000000 9 H 4.546092 1.097809 1.745143 0.000000 10 C 3.489483 1.557113 2.203156 2.180352 0.000000 11 H 4.288940 2.202939 2.343434 2.891707 1.097435 12 H 3.857397 2.180226 2.900131 2.278905 1.097829 13 H 2.457569 3.540034 4.205684 4.225986 2.218477 14 H 4.267274 2.218077 2.505955 2.582132 3.540335 15 C 3.426964 3.196351 3.322276 4.274910 2.845044 16 H 4.080769 3.439285 3.414153 4.488429 2.773782 17 C 3.894804 2.842640 2.798710 3.890059 3.204336 18 H 4.827576 2.772052 2.331674 3.748158 3.452242 19 O 4.005483 3.946270 4.021699 4.897453 4.376471 20 O 3.225841 4.372958 4.635064 5.404212 3.946897 21 C 3.828686 4.821809 4.999457 5.825787 4.823296 22 H 4.887546 5.638289 5.647607 6.679835 5.641425 23 H 3.605653 5.376825 5.716680 6.293528 5.375964 11 12 13 14 15 11 H 0.000000 12 H 1.745498 0.000000 13 H 2.503319 2.586395 0.000000 14 H 4.215481 4.216463 4.888714 0.000000 15 C 2.812873 3.892909 2.698275 3.750263 0.000000 16 H 2.343287 3.755481 2.633933 4.478872 1.080930 17 C 3.345631 4.280107 3.747986 2.701983 1.383860 18 H 3.444652 4.500372 4.481035 2.632144 2.210787 19 O 4.654149 5.402143 4.534068 3.073302 2.259714 20 O 4.030843 4.896547 3.063834 4.543719 1.393239 21 C 5.013558 5.822914 4.305409 4.317399 2.245956 22 H 5.664608 6.680410 5.123164 5.132823 2.866600 23 H 5.726946 6.285801 4.643083 4.658665 3.090572 16 17 18 19 20 16 H 0.000000 17 C 2.210602 0.000000 18 H 2.687255 1.080907 0.000000 19 O 3.257042 1.392808 2.111577 0.000000 20 O 2.111577 2.259946 3.256724 2.288037 0.000000 21 C 3.164077 2.245797 3.163573 1.421191 1.420588 22 H 3.568230 2.865687 3.566423 2.076020 2.075319 23 H 4.048714 3.090663 4.048570 2.063616 2.063792 21 22 23 21 C 0.000000 22 H 1.104759 0.000000 23 H 1.093836 1.806368 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 -0.816185 -0.709974 1.464538 2 6 0 -1.105086 -1.366597 0.282075 3 6 0 -1.098082 1.365379 0.290068 4 6 0 -0.811197 0.700681 1.468556 5 1 0 -0.377807 -1.253645 2.296609 6 1 0 -0.368024 1.236594 2.303113 7 6 0 -2.081319 -0.773853 -0.712305 8 1 0 -1.876812 -1.159871 -1.719163 9 1 0 -3.086036 -1.138003 -0.461059 10 6 0 -2.083540 0.783222 -0.701541 11 1 0 -1.892551 1.183470 -1.705378 12 1 0 -3.086019 1.140721 -0.432361 13 1 0 -0.956769 2.443461 0.244838 14 1 0 -0.969652 -2.445217 0.231415 15 6 0 0.753852 0.691517 -0.888809 16 1 0 0.445282 1.342868 -1.694375 17 6 0 0.754666 -0.692343 -0.888793 18 1 0 0.447416 -1.344387 -1.694272 19 8 0 1.796762 -1.143835 -0.082502 20 8 0 1.798217 1.144200 -0.085383 21 6 0 2.588186 0.000421 0.207514 22 1 0 3.496150 -0.000687 -0.421846 23 1 0 2.857219 0.001051 1.267749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547056 0.9993889 0.9276740 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2663081196 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000629 -0.000153 0.000094 Ang= -0.07 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=329173426. 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) = -500.508382804 A.U. after 10 cycles NFock= 10 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 0.000007085 0.000003282 -0.000005258 2 6 -0.000004536 0.000000596 0.000012287 3 6 -0.000005057 -0.000000841 0.000005454 4 6 0.000018998 -0.000012978 -0.000011073 5 1 -0.000009107 -0.000001240 0.000006581 6 1 -0.000004444 -0.000002585 0.000002549 7 6 -0.000006097 0.000006788 -0.000001794 8 1 -0.000015577 -0.000006339 -0.000005496 9 1 0.000001773 0.000008459 0.000015290 10 6 -0.000003437 -0.000003848 0.000004291 11 1 0.000018985 -0.000006242 -0.000001532 12 1 -0.000003231 0.000006649 -0.000020590 13 1 -0.000007679 0.000002174 0.000005524 14 1 0.000008773 0.000000334 -0.000002950 15 6 0.000174453 -0.000005460 0.000086624 16 1 0.000019572 -0.000009146 -0.000006541 17 6 0.000072140 -0.000014719 0.000041332 18 1 -0.000013723 -0.000004274 0.000011538 19 8 0.000024978 0.000091897 -0.000045250 20 8 -0.000197954 0.000127328 -0.000002517 21 6 -0.000076011 -0.000170757 -0.000102516 22 1 0.000020342 -0.000034197 0.000022629 23 1 -0.000020249 0.000025119 -0.000008582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197954 RMS 0.000048762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153880 RMS 0.000024048 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00104 0.00173 0.00260 0.00418 Eigenvalues --- 0.01336 0.01435 0.01494 0.01594 0.02276 Eigenvalues --- 0.02367 0.02509 0.02792 0.03171 0.03476 Eigenvalues --- 0.03554 0.03984 0.04262 0.04616 0.05129 Eigenvalues --- 0.05131 0.05420 0.07104 0.07146 0.07366 Eigenvalues --- 0.07434 0.07829 0.08407 0.09132 0.09370 Eigenvalues --- 0.09503 0.10000 0.10478 0.10868 0.11676 Eigenvalues --- 0.11714 0.12573 0.14479 0.18505 0.18928 Eigenvalues --- 0.23087 0.25303 0.25708 0.25730 0.28472 Eigenvalues --- 0.29116 0.29735 0.30243 0.31292 0.31682 Eigenvalues --- 0.31845 0.32539 0.33694 0.35081 0.35083 Eigenvalues --- 0.35787 0.35864 0.37185 0.38577 0.38890 Eigenvalues --- 0.41332 0.41447 0.43660 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56639 0.55804 -0.17397 0.17292 0.15514 D72 R18 D1 D29 D13 1 -0.15347 -0.12415 0.11943 -0.11641 -0.11499 RFO step: Lambda0=4.619502603D-09 Lambda=-1.29338082D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00214845 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61359 0.00000 0.00000 -0.00001 -0.00001 2.61358 R2 2.66578 -0.00001 0.00000 -0.00002 -0.00002 2.66576 R3 2.05285 0.00000 0.00000 0.00002 0.00002 2.05287 R4 2.86165 0.00000 0.00000 0.00004 0.00004 2.86169 R5 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R6 4.34400 0.00001 0.00000 -0.00028 -0.00028 4.34372 R7 2.61368 0.00000 0.00000 0.00005 0.00005 2.61373 R8 2.86175 0.00000 0.00000 -0.00001 -0.00001 2.86174 R9 2.05648 0.00000 0.00000 0.00002 0.00002 2.05650 R10 4.33959 0.00000 0.00000 0.00058 0.00058 4.34017 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.07405 0.00000 0.00000 -0.00004 -0.00004 2.07401 R13 2.07456 0.00000 0.00000 0.00002 0.00002 2.07457 R14 2.94252 -0.00001 0.00000 -0.00004 -0.00004 2.94248 R15 2.07385 0.00000 0.00000 0.00005 0.00005 2.07391 R16 2.07460 0.00000 0.00000 -0.00001 -0.00001 2.07458 R17 2.04266 -0.00001 0.00000 0.00001 0.00001 2.04267 R18 2.61512 0.00001 0.00000 0.00005 0.00005 2.61517 R19 2.63284 -0.00015 0.00000 -0.00055 -0.00055 2.63229 R20 2.04262 0.00000 0.00000 -0.00002 -0.00002 2.04260 R21 2.63203 -0.00011 0.00000 -0.00015 -0.00015 2.63188 R22 2.68566 -0.00013 0.00000 -0.00063 -0.00063 2.68503 R23 2.68452 0.00009 0.00000 0.00069 0.00069 2.68521 R24 2.08769 0.00000 0.00000 -0.00004 -0.00004 2.08766 R25 2.06705 -0.00002 0.00000 -0.00002 -0.00002 2.06703 A1 2.06910 0.00000 0.00000 -0.00011 -0.00011 2.06899 A2 2.09619 0.00000 0.00000 0.00020 0.00020 2.09639 A3 2.09077 0.00000 0.00000 0.00006 0.00006 2.09083 A4 2.10626 0.00000 0.00000 -0.00056 -0.00056 2.10570 A5 2.07643 0.00000 0.00000 0.00014 0.00014 2.07657 A6 1.69837 -0.00001 0.00000 0.00047 0.00047 1.69884 A7 2.02374 0.00000 0.00000 0.00014 0.00014 2.02389 A8 1.64314 0.00001 0.00000 0.00068 0.00068 1.64381 A9 1.73789 0.00000 0.00000 -0.00051 -0.00051 1.73738 A10 2.10384 0.00000 0.00000 0.00050 0.00050 2.10434 A11 2.07668 0.00000 0.00000 -0.00009 -0.00009 2.07659 A12 1.70027 -0.00001 0.00000 -0.00029 -0.00028 1.69999 A13 2.02430 -0.00001 0.00000 -0.00018 -0.00017 2.02412 A14 1.64670 0.00001 0.00000 -0.00066 -0.00066 1.64604 A15 1.73619 0.00000 0.00000 0.00040 0.00040 1.73660 A16 2.06851 0.00000 0.00000 0.00010 0.00010 2.06861 A17 2.09088 0.00000 0.00000 -0.00003 -0.00003 2.09086 A18 2.09685 0.00000 0.00000 -0.00011 -0.00010 2.09674 A19 1.92261 0.00000 0.00000 0.00023 0.00023 1.92284 A20 1.88586 0.00000 0.00000 -0.00035 -0.00035 1.88551 A21 1.96904 0.00000 0.00000 0.00010 0.00010 1.96913 A22 1.83777 0.00000 0.00000 0.00014 0.00014 1.83791 A23 1.93725 0.00000 0.00000 -0.00005 -0.00005 1.93721 A24 1.90584 0.00000 0.00000 -0.00008 -0.00007 1.90577 A25 1.96927 0.00000 0.00000 -0.00007 -0.00007 1.96919 A26 1.92357 0.00000 0.00000 -0.00022 -0.00022 1.92335 A27 1.88439 0.00000 0.00000 0.00035 0.00035 1.88474 A28 1.93706 0.00000 0.00000 0.00005 0.00005 1.93711 A29 1.90565 0.00000 0.00000 0.00003 0.00003 1.90568 A30 1.83841 0.00000 0.00000 -0.00013 -0.00013 1.83828 A31 1.54634 0.00001 0.00000 -0.00046 -0.00045 1.54588 A32 1.86911 0.00000 0.00000 -0.00011 -0.00011 1.86900 A33 1.78558 -0.00004 0.00000 0.00067 0.00067 1.78625 A34 2.21775 -0.00002 0.00000 -0.00029 -0.00029 2.21746 A35 2.03527 -0.00002 0.00000 0.00007 0.00007 2.03535 A36 1.90124 0.00004 0.00000 0.00020 0.00020 1.90145 A37 1.86800 0.00000 0.00000 0.00008 0.00008 1.86808 A38 1.54345 0.00001 0.00000 0.00027 0.00027 1.54372 A39 1.78787 -0.00001 0.00000 -0.00022 -0.00022 1.78765 A40 2.21813 0.00000 0.00000 0.00007 0.00007 2.21820 A41 1.90139 0.00001 0.00000 0.00003 0.00003 1.90142 A42 2.03590 -0.00001 0.00000 -0.00020 -0.00020 2.03570 A43 1.84813 -0.00003 0.00000 0.00023 0.00023 1.84836 A44 1.84848 -0.00009 0.00000 -0.00023 -0.00023 1.84826 A45 1.87183 0.00006 0.00000 0.00022 0.00022 1.87206 A46 1.91837 -0.00002 0.00000 -0.00007 -0.00007 1.91830 A47 1.91264 -0.00001 0.00000 0.00033 0.00033 1.91297 A48 1.91812 0.00004 0.00000 0.00020 0.00020 1.91831 A49 1.91363 -0.00005 0.00000 -0.00059 -0.00059 1.91304 A50 1.92841 -0.00001 0.00000 -0.00009 -0.00009 1.92832 D1 -0.58186 0.00000 0.00000 -0.00045 -0.00044 -0.58231 D2 2.98706 0.00000 0.00000 0.00025 0.00025 2.98731 D3 1.15047 0.00001 0.00000 0.00052 0.00052 1.15099 D4 2.80832 -0.00001 0.00000 -0.00112 -0.00112 2.80721 D5 0.09406 -0.00001 0.00000 -0.00042 -0.00042 0.09364 D6 -1.74253 0.00000 0.00000 -0.00015 -0.00015 -1.74268 D7 0.00216 0.00000 0.00000 -0.00127 -0.00127 0.00089 D8 -2.89258 -0.00001 0.00000 -0.00112 -0.00112 -2.89370 D9 2.89596 0.00001 0.00000 -0.00058 -0.00058 2.89537 D10 0.00121 0.00000 0.00000 -0.00043 -0.00043 0.00078 D11 2.71967 0.00000 0.00000 0.00403 0.00403 2.72371 D12 -1.56453 0.00001 0.00000 0.00412 0.00412 -1.56040 D13 0.54415 0.00000 0.00000 0.00385 0.00385 0.54800 D14 -0.83698 0.00000 0.00000 0.00337 0.00337 -0.83361 D15 1.16200 0.00001 0.00000 0.00346 0.00346 1.16546 D16 -3.01250 0.00000 0.00000 0.00318 0.00318 -3.00932 D17 0.95637 0.00001 0.00000 0.00317 0.00317 0.95954 D18 2.95536 0.00001 0.00000 0.00325 0.00326 2.95862 D19 -1.21915 0.00001 0.00000 0.00298 0.00298 -1.21617 D20 -1.00066 0.00000 0.00000 0.00239 0.00239 -0.99828 D21 3.03970 0.00000 0.00000 0.00220 0.00220 3.04190 D22 0.99829 0.00000 0.00000 0.00236 0.00236 1.00065 D23 1.12293 0.00000 0.00000 0.00202 0.00202 1.12495 D24 -1.11989 0.00000 0.00000 0.00183 0.00183 -1.11806 D25 3.12188 0.00000 0.00000 0.00199 0.00199 3.12387 D26 -3.11464 0.00000 0.00000 0.00224 0.00224 -3.11240 D27 0.92573 0.00000 0.00000 0.00205 0.00205 0.92778 D28 -1.11568 0.00001 0.00000 0.00221 0.00221 -1.11347 D29 0.58437 0.00000 0.00000 -0.00026 -0.00026 0.58412 D30 -2.80493 0.00000 0.00000 -0.00040 -0.00040 -2.80533 D31 -2.98863 0.00000 0.00000 0.00031 0.00031 -2.98832 D32 -0.09475 0.00000 0.00000 0.00017 0.00017 -0.09458 D33 -1.15281 -0.00001 0.00000 0.00059 0.00059 -1.15222 D34 1.74107 0.00000 0.00000 0.00045 0.00045 1.74152 D35 -0.56092 0.00001 0.00000 0.00367 0.00367 -0.55725 D36 -2.73709 0.00001 0.00000 0.00383 0.00383 -2.73327 D37 1.54666 0.00001 0.00000 0.00390 0.00390 1.55056 D38 2.99974 0.00001 0.00000 0.00311 0.00311 3.00284 D39 0.82357 0.00001 0.00000 0.00326 0.00326 0.82683 D40 -1.17587 0.00001 0.00000 0.00334 0.00333 -1.17253 D41 1.20635 0.00000 0.00000 0.00303 0.00303 1.20938 D42 -0.96982 0.00001 0.00000 0.00318 0.00318 -0.96664 D43 -2.96925 0.00001 0.00000 0.00326 0.00326 -2.96599 D44 -3.04770 0.00000 0.00000 0.00183 0.00183 -3.04586 D45 0.99177 0.00001 0.00000 0.00233 0.00233 0.99410 D46 -1.00645 -0.00002 0.00000 0.00185 0.00186 -1.00459 D47 1.11335 -0.00001 0.00000 0.00150 0.00150 1.11486 D48 -1.13037 0.00001 0.00000 0.00200 0.00201 -1.12837 D49 -3.12859 -0.00002 0.00000 0.00153 0.00153 -3.12706 D50 -0.93336 0.00000 0.00000 0.00177 0.00177 -0.93160 D51 3.10610 0.00001 0.00000 0.00227 0.00227 3.10836 D52 1.10788 -0.00002 0.00000 0.00179 0.00179 1.10967 D53 0.01104 -0.00001 0.00000 -0.00504 -0.00504 0.00600 D54 2.17983 -0.00001 0.00000 -0.00534 -0.00534 2.17448 D55 -2.08437 -0.00001 0.00000 -0.00545 -0.00545 -2.08982 D56 -2.15646 -0.00001 0.00000 -0.00538 -0.00538 -2.16184 D57 0.01233 -0.00001 0.00000 -0.00568 -0.00568 0.00665 D58 2.03132 -0.00001 0.00000 -0.00579 -0.00579 2.02553 D59 2.10828 -0.00001 0.00000 -0.00548 -0.00548 2.10281 D60 -2.00611 -0.00001 0.00000 -0.00578 -0.00578 -2.01189 D61 0.01288 -0.00001 0.00000 -0.00589 -0.00589 0.00699 D62 0.00518 -0.00001 0.00000 -0.00273 -0.00273 0.00245 D63 1.77294 0.00000 0.00000 -0.00228 -0.00228 1.77066 D64 -1.91599 0.00000 0.00000 -0.00254 -0.00254 -1.91853 D65 -1.76719 -0.00001 0.00000 -0.00190 -0.00190 -1.76909 D66 0.00057 -0.00001 0.00000 -0.00144 -0.00144 -0.00087 D67 2.59482 0.00000 0.00000 -0.00170 -0.00170 2.59312 D68 1.92419 -0.00003 0.00000 -0.00192 -0.00192 1.92227 D69 -2.59124 -0.00003 0.00000 -0.00147 -0.00147 -2.59271 D70 0.00301 -0.00002 0.00000 -0.00173 -0.00173 0.00129 D71 2.15784 0.00001 0.00000 0.00078 0.00078 2.15862 D72 -2.47316 0.00000 0.00000 0.00063 0.00063 -2.47253 D73 0.18331 0.00001 0.00000 0.00051 0.00051 0.18382 D74 -2.16238 0.00001 0.00000 0.00209 0.00209 -2.16028 D75 -0.18797 0.00000 0.00000 0.00210 0.00210 -0.18588 D76 2.47058 0.00001 0.00000 0.00195 0.00195 2.47253 D77 0.29969 0.00002 0.00000 -0.00176 -0.00176 0.29793 D78 -1.78498 -0.00005 0.00000 -0.00209 -0.00209 -1.78707 D79 2.37579 -0.00002 0.00000 -0.00215 -0.00215 2.37364 D80 -0.29790 -0.00002 0.00000 0.00077 0.00077 -0.29714 D81 1.78692 0.00000 0.00000 0.00093 0.00093 1.78786 D82 -2.37337 -0.00001 0.00000 0.00057 0.00057 -2.37280 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.009978 0.001800 NO RMS Displacement 0.002149 0.001200 NO Predicted change in Energy=-6.444012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786294 -0.705224 1.528831 2 6 0 -1.107730 -1.366139 0.357213 3 6 0 -1.104832 1.365844 0.355985 4 6 0 -0.784216 0.705434 1.528207 5 1 0 -0.323555 -1.245349 2.349959 6 1 0 -0.319261 1.244940 2.348475 7 6 0 -2.113985 -0.778099 -0.609684 8 1 0 -1.940966 -1.169335 -1.620402 9 1 0 -3.110460 -1.140551 -0.325308 10 6 0 -2.115627 0.778992 -0.606930 11 1 0 -1.950158 1.174042 -1.617366 12 1 0 -3.110880 1.138236 -0.314306 13 1 0 -0.966786 2.444030 0.303532 14 1 0 -0.971804 -2.444662 0.305929 15 6 0 0.715164 0.690516 -0.871399 16 1 0 0.384184 1.340289 -1.669313 17 6 0 0.716234 -0.693368 -0.869201 18 1 0 0.385760 -1.346795 -1.664286 19 8 0 1.781617 -1.143444 -0.093261 20 8 0 1.781007 1.144800 -0.098151 21 6 0 2.579555 0.001407 0.174024 22 1 0 3.470142 0.000224 -0.479661 23 1 0 2.877268 0.003673 1.226554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383047 0.000000 3 C 2.401323 2.731985 0.000000 4 C 1.410659 2.401521 1.383126 0.000000 5 H 1.086331 2.144891 3.377077 2.166343 0.000000 6 H 2.166351 3.377062 2.145170 1.086319 2.490293 7 C 2.518198 1.514341 2.558788 2.922283 3.490480 8 H 3.386198 2.154988 3.321500 3.842730 4.287839 9 H 3.004844 2.127828 3.281573 3.500656 3.864567 10 C 2.920873 2.558714 1.514367 2.517315 4.006579 11 H 3.845098 3.325833 2.155337 3.387277 4.923308 12 H 3.492735 3.276498 2.127281 2.999256 4.533097 13 H 3.384041 3.813153 1.088253 2.134450 4.267684 14 H 2.134373 1.088263 3.813155 3.384118 2.456956 15 C 3.156512 3.010359 2.296720 2.829570 3.899187 16 H 3.972690 3.695588 2.513892 3.462994 4.831249 17 C 2.829892 2.298599 3.009603 3.155243 3.427657 18 H 3.461404 2.513433 3.696183 3.971460 4.077693 19 O 3.068776 2.932720 3.850965 3.554013 3.226679 20 O 3.558186 3.854474 2.929703 3.068949 4.016868 21 C 3.696454 3.936980 3.933129 3.693835 3.836292 22 H 4.759091 4.850178 4.847020 4.756934 4.893908 23 H 3.743741 4.302598 4.297734 3.740311 3.614881 6 7 8 9 10 6 H 0.000000 7 C 4.008045 0.000000 8 H 4.920431 1.097521 0.000000 9 H 4.542078 1.097818 1.745226 0.000000 10 C 3.489765 1.557095 2.203092 2.180286 0.000000 11 H 4.288676 2.202980 2.343398 2.893624 1.097463 12 H 3.859394 2.180227 2.898184 2.278813 1.097822 13 H 2.457417 3.540078 4.207964 4.223742 2.218362 14 H 4.267431 2.218188 2.505292 2.583218 3.540281 15 C 3.427099 3.198345 3.327924 4.276263 2.844495 16 H 4.080017 3.442562 3.421539 4.491487 2.773584 17 C 3.896502 2.843355 2.802064 3.890936 3.202510 18 H 4.828705 2.772062 2.333897 3.749528 3.448755 19 O 4.010005 3.946630 4.023737 4.897579 4.375858 20 O 3.226008 4.373805 4.639564 5.403784 3.946698 21 C 3.831155 4.821944 5.002571 5.824918 4.822786 22 H 4.889504 5.639608 5.652367 6.680533 5.641232 23 H 3.607942 5.375458 5.718085 6.290502 5.375108 11 12 13 14 15 11 H 0.000000 12 H 1.745429 0.000000 13 H 2.503945 2.585336 0.000000 14 H 4.213224 4.218708 4.888695 0.000000 15 C 2.809662 3.892225 2.698931 3.749840 0.000000 16 H 2.340830 3.753976 2.633530 4.479524 1.080934 17 C 3.340152 4.278958 3.748483 2.701376 1.383886 18 H 3.437053 4.497145 4.480184 2.632497 2.210840 19 O 4.649708 5.402912 4.536644 3.071457 2.259698 20 O 4.028704 4.896664 3.065895 4.541528 1.392949 21 C 5.010234 5.823392 4.308099 4.314255 2.245826 22 H 5.661438 6.680738 5.125614 5.130839 2.867031 23 H 5.723783 6.286445 4.645865 4.653735 3.089961 16 17 18 19 20 16 H 0.000000 17 C 2.210474 0.000000 18 H 2.687089 1.080897 0.000000 19 O 3.256639 1.392729 2.111371 0.000000 20 O 2.111369 2.259894 3.256921 2.288250 0.000000 21 C 3.163882 2.245661 3.163821 1.420855 1.420953 22 H 3.568499 2.866500 3.568082 2.075669 2.075761 23 H 4.048216 3.090004 4.048250 2.063550 2.063686 21 22 23 21 C 0.000000 22 H 1.104740 0.000000 23 H 1.093827 1.806290 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 -0.815188 -0.707343 1.465757 2 6 0 -1.103516 -1.366288 0.284453 3 6 0 -1.099657 1.365692 0.287641 4 6 0 -0.812614 0.703313 1.467429 5 1 0 -0.376087 -1.248940 2.298810 6 1 0 -0.370908 1.241347 2.301399 7 6 0 -2.081767 -0.776338 -0.709637 8 1 0 -1.880307 -1.166048 -1.715666 9 1 0 -3.086024 -1.138855 -0.454189 10 6 0 -2.082958 0.780747 -0.704461 11 1 0 -1.888786 1.177326 -1.709174 12 1 0 -3.085981 1.139912 -0.439589 13 1 0 -0.959815 2.443907 0.240832 14 1 0 -0.966557 -2.444780 0.235331 15 6 0 0.754161 0.691601 -0.888744 16 1 0 0.446146 1.342757 -1.694685 17 6 0 0.754699 -0.692286 -0.888711 18 1 0 0.446668 -1.344332 -1.693877 19 8 0 1.797512 -1.143994 -0.083606 20 8 0 1.797817 1.144255 -0.084882 21 6 0 2.587943 0.000128 0.207999 22 1 0 3.496697 -0.000366 -0.420187 23 1 0 2.855710 0.000621 1.268545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545718 0.9993544 0.9276494 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2612495459 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000721 0.000042 -0.000164 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508383627 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 -0.000004487 -0.000000703 0.000008100 2 6 0.000004911 0.000001002 -0.000006736 3 6 -0.000006772 -0.000002124 0.000027790 4 6 0.000010958 0.000001950 -0.000021616 5 1 0.000002021 0.000002205 -0.000002663 6 1 0.000001031 0.000000520 -0.000000560 7 6 -0.000003829 -0.000008704 -0.000003037 8 1 -0.000008279 -0.000003819 -0.000001926 9 1 0.000003245 0.000001736 0.000006143 10 6 0.000007233 0.000000804 -0.000000742 11 1 0.000011409 -0.000003660 -0.000000163 12 1 -0.000000982 0.000006233 -0.000011875 13 1 -0.000001421 0.000000761 0.000003581 14 1 -0.000001942 -0.000000691 0.000006549 15 6 0.000031344 -0.000017786 -0.000025508 16 1 -0.000010464 0.000002054 0.000004842 17 6 0.000021645 0.000030948 0.000001886 18 1 0.000005417 0.000008131 -0.000006424 19 8 -0.000047317 -0.000034234 0.000014892 20 8 -0.000017468 -0.000045256 0.000021003 21 6 -0.000008987 0.000056987 -0.000021745 22 1 0.000013488 0.000004221 0.000006201 23 1 -0.000000755 -0.000000572 0.000002008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056987 RMS 0.000015413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037746 RMS 0.000007462 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00036 0.00152 0.00257 0.00427 Eigenvalues --- 0.01336 0.01436 0.01492 0.01594 0.02276 Eigenvalues --- 0.02371 0.02509 0.02792 0.03171 0.03471 Eigenvalues --- 0.03554 0.03984 0.04262 0.04616 0.05129 Eigenvalues --- 0.05130 0.05419 0.07103 0.07138 0.07366 Eigenvalues --- 0.07429 0.07830 0.08407 0.09131 0.09369 Eigenvalues --- 0.09510 0.10012 0.10478 0.10870 0.11676 Eigenvalues --- 0.11714 0.12574 0.14479 0.18505 0.18926 Eigenvalues --- 0.23065 0.25302 0.25714 0.25739 0.28473 Eigenvalues --- 0.29124 0.29735 0.30243 0.31293 0.31683 Eigenvalues --- 0.31840 0.32541 0.33698 0.35081 0.35083 Eigenvalues --- 0.35787 0.35865 0.37203 0.38577 0.38894 Eigenvalues --- 0.41330 0.41445 0.43659 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56657 0.55785 -0.17512 0.17207 0.15504 D72 R18 D1 D29 D13 1 -0.15170 -0.12415 0.11931 -0.11662 -0.11299 RFO step: Lambda0=4.553699921D-09 Lambda=-1.05069336D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00412247 RMS(Int)= 0.00001097 Iteration 2 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61358 0.00000 0.00000 0.00018 0.00018 2.61376 R2 2.66576 0.00000 0.00000 -0.00003 -0.00003 2.66573 R3 2.05287 0.00000 0.00000 -0.00003 -0.00003 2.05283 R4 2.86169 0.00000 0.00000 0.00004 0.00004 2.86173 R5 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05650 R6 4.34372 0.00000 0.00000 -0.00413 -0.00413 4.33960 R7 2.61373 -0.00002 0.00000 -0.00018 -0.00018 2.61355 R8 2.86174 0.00000 0.00000 -0.00005 -0.00005 2.86169 R9 2.05650 0.00000 0.00000 0.00002 0.00002 2.05652 R10 4.34017 -0.00001 0.00000 0.00375 0.00375 4.34393 R11 2.05285 0.00000 0.00000 0.00002 0.00002 2.05287 R12 2.07401 0.00000 0.00000 -0.00010 -0.00010 2.07391 R13 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 R14 2.94248 0.00001 0.00000 0.00003 0.00003 2.94251 R15 2.07391 0.00000 0.00000 0.00010 0.00010 2.07400 R16 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R17 2.04267 0.00000 0.00000 -0.00008 -0.00008 2.04259 R18 2.61517 -0.00003 0.00000 -0.00003 -0.00004 2.61513 R19 2.63229 -0.00002 0.00000 -0.00024 -0.00024 2.63205 R20 2.04260 0.00000 0.00000 0.00009 0.00009 2.04269 R21 2.63188 -0.00002 0.00000 0.00043 0.00043 2.63231 R22 2.68503 0.00003 0.00000 0.00060 0.00060 2.68563 R23 2.68521 -0.00004 0.00000 -0.00067 -0.00067 2.68454 R24 2.08766 0.00001 0.00000 0.00002 0.00002 2.08768 R25 2.06703 0.00000 0.00000 0.00000 0.00000 2.06704 A1 2.06899 0.00000 0.00000 -0.00037 -0.00038 2.06861 A2 2.09639 0.00000 0.00000 0.00032 0.00032 2.09671 A3 2.09083 0.00000 0.00000 0.00001 0.00001 2.09084 A4 2.10570 0.00000 0.00000 -0.00127 -0.00128 2.10442 A5 2.07657 0.00000 0.00000 -0.00008 -0.00008 2.07649 A6 1.69884 -0.00001 0.00000 0.00110 0.00110 1.69994 A7 2.02389 0.00000 0.00000 0.00020 0.00021 2.02409 A8 1.64381 0.00000 0.00000 0.00227 0.00227 1.64609 A9 1.73738 0.00000 0.00000 -0.00065 -0.00065 1.73673 A10 2.10434 0.00000 0.00000 0.00132 0.00131 2.10565 A11 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07659 A12 1.69999 -0.00001 0.00000 -0.00116 -0.00116 1.69883 A13 2.02412 0.00000 0.00000 -0.00020 -0.00020 2.02392 A14 1.64604 0.00000 0.00000 -0.00220 -0.00220 1.64384 A15 1.73660 0.00000 0.00000 0.00075 0.00075 1.73735 A16 2.06861 0.00000 0.00000 0.00037 0.00036 2.06898 A17 2.09086 0.00000 0.00000 0.00000 0.00000 2.09086 A18 2.09674 0.00000 0.00000 -0.00034 -0.00034 2.09640 A19 1.92284 0.00000 0.00000 0.00047 0.00048 1.92332 A20 1.88551 0.00000 0.00000 -0.00071 -0.00071 1.88480 A21 1.96913 -0.00001 0.00000 0.00003 0.00001 1.96915 A22 1.83791 0.00000 0.00000 0.00035 0.00034 1.83826 A23 1.93721 0.00000 0.00000 -0.00009 -0.00008 1.93712 A24 1.90577 0.00000 0.00000 -0.00005 -0.00005 1.90572 A25 1.96919 0.00000 0.00000 -0.00003 -0.00005 1.96915 A26 1.92335 0.00000 0.00000 -0.00051 -0.00051 1.92285 A27 1.88474 0.00000 0.00000 0.00072 0.00073 1.88547 A28 1.93711 0.00000 0.00000 0.00009 0.00009 1.93720 A29 1.90568 0.00000 0.00000 0.00010 0.00010 1.90578 A30 1.83828 0.00000 0.00000 -0.00036 -0.00036 1.83792 A31 1.54588 0.00000 0.00000 -0.00211 -0.00211 1.54377 A32 1.86900 0.00001 0.00000 -0.00100 -0.00100 1.86800 A33 1.78625 -0.00002 0.00000 0.00124 0.00125 1.78750 A34 2.21746 0.00000 0.00000 0.00094 0.00094 2.21840 A35 2.03535 0.00000 0.00000 0.00035 0.00035 2.03569 A36 1.90145 0.00000 0.00000 -0.00012 -0.00012 1.90132 A37 1.86808 0.00000 0.00000 0.00103 0.00103 1.86910 A38 1.54372 0.00001 0.00000 0.00235 0.00235 1.54607 A39 1.78765 -0.00002 0.00000 -0.00159 -0.00159 1.78607 A40 2.21820 -0.00001 0.00000 -0.00091 -0.00092 2.21728 A41 1.90142 0.00001 0.00000 0.00005 0.00005 1.90148 A42 2.03570 0.00000 0.00000 -0.00028 -0.00028 2.03542 A43 1.84836 -0.00002 0.00000 -0.00032 -0.00032 1.84804 A44 1.84826 0.00001 0.00000 0.00020 0.00020 1.84846 A45 1.87206 0.00000 0.00000 -0.00006 -0.00006 1.87200 A46 1.91830 0.00001 0.00000 0.00007 0.00007 1.91837 A47 1.91297 0.00000 0.00000 -0.00017 -0.00017 1.91280 A48 1.91831 0.00000 0.00000 -0.00008 -0.00008 1.91823 A49 1.91304 0.00000 0.00000 0.00027 0.00027 1.91331 A50 1.92832 -0.00001 0.00000 -0.00003 -0.00003 1.92829 D1 -0.58231 0.00000 0.00000 -0.00196 -0.00195 -0.58426 D2 2.98731 0.00000 0.00000 0.00101 0.00101 2.98832 D3 1.15099 0.00000 0.00000 0.00113 0.00113 1.15212 D4 2.80721 0.00000 0.00000 -0.00178 -0.00177 2.80543 D5 0.09364 0.00000 0.00000 0.00119 0.00119 0.09483 D6 -1.74268 0.00000 0.00000 0.00131 0.00131 -1.74137 D7 0.00089 0.00000 0.00000 -0.00133 -0.00133 -0.00044 D8 -2.89370 0.00000 0.00000 -0.00139 -0.00139 -2.89509 D9 2.89537 0.00000 0.00000 -0.00146 -0.00146 2.89391 D10 0.00078 0.00000 0.00000 -0.00152 -0.00152 -0.00074 D11 2.72371 0.00000 0.00000 0.00897 0.00897 2.73267 D12 -1.56040 0.00000 0.00000 0.00923 0.00923 -1.55117 D13 0.54800 0.00000 0.00000 0.00870 0.00870 0.55670 D14 -0.83361 0.00000 0.00000 0.00604 0.00603 -0.82758 D15 1.16546 0.00000 0.00000 0.00630 0.00630 1.17177 D16 -3.00932 0.00000 0.00000 0.00577 0.00577 -3.00355 D17 0.95954 0.00001 0.00000 0.00651 0.00651 0.96605 D18 2.95862 0.00001 0.00000 0.00677 0.00678 2.96539 D19 -1.21617 0.00001 0.00000 0.00624 0.00624 -1.20993 D20 -0.99828 0.00000 0.00000 0.00350 0.00350 -0.99478 D21 3.04190 0.00000 0.00000 0.00338 0.00338 3.04528 D22 1.00065 0.00000 0.00000 0.00325 0.00325 1.00390 D23 1.12495 0.00000 0.00000 0.00283 0.00282 1.12777 D24 -1.11806 0.00000 0.00000 0.00272 0.00271 -1.11535 D25 3.12387 0.00000 0.00000 0.00258 0.00258 3.12645 D26 -3.11240 0.00000 0.00000 0.00344 0.00344 -3.10896 D27 0.92778 0.00000 0.00000 0.00333 0.00333 0.93111 D28 -1.11347 0.00000 0.00000 0.00320 0.00320 -1.11028 D29 0.58412 -0.00001 0.00000 -0.00192 -0.00192 0.58220 D30 -2.80533 0.00000 0.00000 -0.00181 -0.00181 -2.80714 D31 -2.98832 0.00000 0.00000 0.00094 0.00093 -2.98738 D32 -0.09458 0.00000 0.00000 0.00104 0.00104 -0.09354 D33 -1.15222 0.00000 0.00000 0.00111 0.00111 -1.15111 D34 1.74152 0.00000 0.00000 0.00121 0.00122 1.74274 D35 -0.55725 0.00001 0.00000 0.00867 0.00867 -0.54858 D36 -2.73327 0.00001 0.00000 0.00897 0.00897 -2.72430 D37 1.55056 0.00001 0.00000 0.00927 0.00927 1.55983 D38 3.00284 0.00000 0.00000 0.00587 0.00587 3.00871 D39 0.82683 0.00000 0.00000 0.00617 0.00617 0.83299 D40 -1.17253 0.00000 0.00000 0.00646 0.00646 -1.16607 D41 1.20938 0.00000 0.00000 0.00620 0.00619 1.21558 D42 -0.96664 0.00000 0.00000 0.00650 0.00650 -0.96014 D43 -2.96599 0.00000 0.00000 0.00679 0.00679 -2.95920 D44 -3.04586 0.00000 0.00000 0.00353 0.00353 -3.04233 D45 0.99410 0.00000 0.00000 0.00353 0.00353 0.99763 D46 -1.00459 0.00001 0.00000 0.00350 0.00350 -1.00109 D47 1.11486 0.00000 0.00000 0.00282 0.00282 1.11768 D48 -1.12837 0.00000 0.00000 0.00282 0.00282 -1.12555 D49 -3.12706 0.00000 0.00000 0.00279 0.00279 -3.12427 D50 -0.93160 0.00000 0.00000 0.00340 0.00340 -0.92820 D51 3.10836 0.00000 0.00000 0.00340 0.00340 3.11176 D52 1.10967 0.00000 0.00000 0.00337 0.00337 1.11304 D53 0.00600 0.00000 0.00000 -0.01117 -0.01117 -0.00517 D54 2.17448 0.00000 0.00000 -0.01180 -0.01180 2.16268 D55 -2.08982 0.00000 0.00000 -0.01213 -0.01213 -2.10195 D56 -2.16184 0.00000 0.00000 -0.01175 -0.01175 -2.17359 D57 0.00665 0.00000 0.00000 -0.01238 -0.01238 -0.00573 D58 2.02553 0.00000 0.00000 -0.01271 -0.01271 2.01282 D59 2.10281 -0.00001 0.00000 -0.01209 -0.01209 2.09072 D60 -2.01189 -0.00001 0.00000 -0.01272 -0.01272 -2.02461 D61 0.00699 -0.00001 0.00000 -0.01304 -0.01304 -0.00605 D62 0.00245 0.00000 0.00000 -0.00414 -0.00414 -0.00169 D63 1.77066 0.00001 0.00000 -0.00057 -0.00057 1.77009 D64 -1.91853 0.00002 0.00000 -0.00283 -0.00283 -1.92136 D65 -1.76909 0.00000 0.00000 -0.00092 -0.00092 -1.77001 D66 -0.00087 0.00001 0.00000 0.00265 0.00265 0.00178 D67 2.59312 0.00002 0.00000 0.00039 0.00039 2.59351 D68 1.92227 -0.00002 0.00000 -0.00324 -0.00324 1.91903 D69 -2.59271 -0.00001 0.00000 0.00033 0.00033 -2.59237 D70 0.00129 0.00000 0.00000 -0.00193 -0.00193 -0.00064 D71 2.15862 0.00000 0.00000 0.00142 0.00141 2.16004 D72 -2.47253 0.00000 0.00000 -0.00027 -0.00027 -2.47279 D73 0.18382 0.00001 0.00000 0.00201 0.00201 0.18583 D74 -2.16028 0.00000 0.00000 0.00072 0.00072 -2.15957 D75 -0.18588 0.00000 0.00000 0.00115 0.00115 -0.18472 D76 2.47253 0.00000 0.00000 -0.00108 -0.00108 2.47145 D77 0.29793 0.00001 0.00000 0.00008 0.00008 0.29801 D78 -1.78707 0.00000 0.00000 0.00018 0.00018 -1.78689 D79 2.37364 0.00000 0.00000 0.00028 0.00028 2.37392 D80 -0.29714 -0.00001 0.00000 -0.00131 -0.00131 -0.29845 D81 1.78786 0.00001 0.00000 -0.00131 -0.00131 1.78655 D82 -2.37280 0.00000 0.00000 -0.00123 -0.00123 -2.37402 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.020146 0.001800 NO RMS Displacement 0.004122 0.001200 NO Predicted change in Energy=-5.230378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784406 -0.704882 1.528484 2 6 0 -1.104931 -1.365720 0.356459 3 6 0 -1.107633 1.366231 0.356670 4 6 0 -0.786113 0.705760 1.528496 5 1 0 -0.319576 -1.244136 2.348982 6 1 0 -0.323197 1.246150 2.349352 7 6 0 -2.115472 -0.779207 -0.606925 8 1 0 -1.949430 -1.174294 -1.617257 9 1 0 -3.110774 -1.138681 -0.314770 10 6 0 -2.114160 0.777901 -0.609768 11 1 0 -1.941660 1.169110 -1.620579 12 1 0 -3.110579 1.140178 -0.324966 13 1 0 -0.971509 2.444703 0.304883 14 1 0 -0.967119 -2.443968 0.304609 15 6 0 0.716119 0.692604 -0.869791 16 1 0 0.385435 1.345381 -1.665315 17 6 0 0.715204 -0.691263 -0.870627 18 1 0 0.384777 -1.341710 -1.668237 19 8 0 1.780652 -1.144710 -0.096331 20 8 0 1.781622 1.143460 -0.094303 21 6 0 2.579527 -0.000845 0.174049 22 1 0 3.469791 -0.000457 -0.480097 23 1 0 2.877808 -0.002143 1.226422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383143 0.000000 3 C 2.401486 2.731952 0.000000 4 C 1.410643 2.401321 1.383030 0.000000 5 H 1.086313 2.145160 3.377033 2.166321 0.000000 6 H 2.166348 3.377069 2.144887 1.086332 2.490289 7 C 2.517386 1.514364 2.558742 2.921017 3.489811 8 H 3.387229 2.155314 3.325550 3.844954 4.288630 9 H 2.999626 2.127322 3.276887 3.493370 3.859725 10 C 2.922159 2.558759 1.514342 2.518151 4.007913 11 H 3.842874 3.321770 2.154988 3.386245 4.920602 12 H 3.500087 3.281233 2.127797 3.004527 4.541437 13 H 3.384095 3.813107 1.088262 2.134367 4.267422 14 H 2.134403 1.088256 3.813145 3.383999 2.457310 15 C 3.155355 3.009420 2.298706 2.829957 3.896681 16 H 3.971456 3.695785 2.513585 3.461512 4.828790 17 C 2.829266 2.296415 3.010361 3.156171 3.426706 18 H 3.462884 2.513802 3.696009 3.972684 4.079666 19 O 3.068060 2.929241 3.853858 3.557046 3.224964 20 O 3.554477 3.851150 2.932711 3.068928 4.010646 21 C 3.694077 3.933368 3.936672 3.696126 3.831566 22 H 4.756974 4.846839 4.849827 4.758771 4.889757 23 H 3.741242 4.298650 4.302633 3.743887 3.609148 6 7 8 9 10 6 H 0.000000 7 C 4.006731 0.000000 8 H 4.923126 1.097467 0.000000 9 H 4.533823 1.097817 1.745411 0.000000 10 C 3.490444 1.557111 2.203006 2.180264 0.000000 11 H 4.287856 2.203099 2.343419 2.897907 1.097515 12 H 3.864286 2.180316 2.893970 2.278882 1.097820 13 H 2.456968 3.540289 4.212849 4.219131 2.218213 14 H 4.267620 2.218341 2.504112 2.585084 3.540089 15 C 3.427750 3.202067 3.339037 4.278640 2.843477 16 H 4.077935 3.447984 3.435501 4.496444 2.772036 17 C 3.898731 2.844292 2.809101 3.891949 3.198716 18 H 4.831073 2.773813 2.340759 3.753927 3.443515 19 O 4.015439 3.946400 4.028350 4.896304 4.373740 20 O 3.226803 4.375702 4.648884 5.402991 3.946701 21 C 3.835720 4.822735 5.009711 5.823498 4.821981 22 H 4.893523 5.640718 5.660299 6.680323 5.639429 23 H 3.614642 5.375671 5.723869 6.287297 5.375854 11 12 13 14 15 11 H 0.000000 12 H 1.745227 0.000000 13 H 2.505142 2.583431 0.000000 14 H 4.208374 4.223374 4.888674 0.000000 15 C 2.802593 3.891114 2.701444 3.748412 0.000000 16 H 2.334190 3.749767 2.632772 4.479863 1.080892 17 C 3.329015 4.276509 3.749814 2.698771 1.383867 18 H 3.423274 4.492400 4.479916 2.633385 2.210371 19 O 4.640334 5.403436 4.540842 3.065790 2.259910 20 O 4.024053 4.897636 3.071207 4.536998 1.392821 21 C 5.003060 5.824796 4.313662 4.308665 2.245610 22 H 5.652644 6.680298 5.130316 5.125688 2.866165 23 H 5.718787 6.290666 4.653336 4.647119 3.090256 16 17 18 19 20 16 H 0.000000 17 C 2.210926 0.000000 18 H 2.687093 1.080947 0.000000 19 O 3.257129 1.392956 2.111436 0.000000 20 O 2.111443 2.259676 3.256458 2.288171 0.000000 21 C 3.163799 2.245823 3.163678 1.421173 1.420598 22 H 3.567811 2.866614 3.567625 2.076001 2.075403 23 H 4.048443 3.090203 4.048295 2.063707 2.063576 21 22 23 21 C 0.000000 22 H 1.104752 0.000000 23 H 1.093830 1.806282 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 -0.812704 -0.704194 1.466982 2 6 0 -1.099823 -1.365760 0.286737 3 6 0 -1.103220 1.366189 0.285353 4 6 0 -0.814767 0.706447 1.466161 5 1 0 -0.371103 -1.242873 2.300583 6 1 0 -0.375362 1.247412 2.299466 7 6 0 -2.082893 -0.780047 -0.705137 8 1 0 -1.888275 -1.175644 -1.710155 9 1 0 -3.085960 -1.139627 -0.441017 10 6 0 -2.081894 0.777059 -0.708808 11 1 0 -1.881006 1.167760 -1.714559 12 1 0 -3.086052 1.139226 -0.452471 13 1 0 -0.965960 2.444670 0.236833 14 1 0 -0.960330 -2.444000 0.239400 15 6 0 0.754622 0.692379 -0.888722 16 1 0 0.446379 1.344630 -1.693634 17 6 0 0.754081 -0.691489 -0.888814 18 1 0 0.446483 -1.342463 -1.695079 19 8 0 1.797343 -1.144225 -0.084476 20 8 0 1.797678 1.143946 -0.083693 21 6 0 2.587972 0.000002 0.207729 22 1 0 3.496361 0.000270 -0.421005 23 1 0 2.856404 -0.000639 1.268109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546479 0.9994134 0.9276968 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2709150803 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000872 -0.000024 -0.000283 Ang= 0.11 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=329173426. 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) = -500.508383560 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 0.000017918 -0.000004316 -0.000023752 2 6 -0.000014439 -0.000002669 0.000034899 3 6 0.000011931 0.000004503 -0.000026327 4 6 -0.000010079 -0.000000464 0.000017499 5 1 -0.000000529 -0.000002764 0.000001939 6 1 0.000001442 -0.000003972 -0.000002252 7 6 0.000008400 0.000009112 -0.000001534 8 1 0.000011933 0.000004224 -0.000000365 9 1 -0.000003094 -0.000003254 -0.000009183 10 6 -0.000005620 0.000005334 -0.000002415 11 1 -0.000008377 0.000002102 -0.000003685 12 1 0.000002454 -0.000003613 0.000006326 13 1 -0.000003564 0.000000686 0.000006179 14 1 0.000001247 -0.000000623 -0.000003380 15 6 0.000070859 -0.000007987 0.000047288 16 1 0.000019575 -0.000014426 -0.000013252 17 6 0.000009330 -0.000026941 -0.000023408 18 1 -0.000022871 -0.000008878 0.000014019 19 8 0.000063794 0.000142274 -0.000000787 20 8 -0.000145147 0.000142174 0.000010442 21 6 -0.000004872 -0.000222813 -0.000035820 22 1 0.000011898 -0.000027311 0.000007449 23 1 -0.000012189 0.000019623 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222813 RMS 0.000043856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135800 RMS 0.000018282 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00057 0.00162 0.00258 0.00430 Eigenvalues --- 0.01336 0.01436 0.01491 0.01595 0.02276 Eigenvalues --- 0.02374 0.02509 0.02789 0.03170 0.03469 Eigenvalues --- 0.03555 0.03984 0.04261 0.04617 0.05125 Eigenvalues --- 0.05129 0.05418 0.07092 0.07113 0.07365 Eigenvalues --- 0.07411 0.07829 0.08406 0.09123 0.09384 Eigenvalues --- 0.09513 0.10014 0.10478 0.10877 0.11676 Eigenvalues --- 0.11714 0.12576 0.14479 0.18505 0.18917 Eigenvalues --- 0.23069 0.25298 0.25715 0.25747 0.28473 Eigenvalues --- 0.29132 0.29735 0.30243 0.31293 0.31683 Eigenvalues --- 0.31825 0.32542 0.33703 0.35081 0.35083 Eigenvalues --- 0.35787 0.35865 0.37249 0.38577 0.38905 Eigenvalues --- 0.41330 0.41438 0.43657 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56642 0.55758 -0.17539 0.17250 0.15364 D72 R18 D1 D29 D13 1 -0.15010 -0.12412 0.11923 -0.11683 -0.11272 RFO step: Lambda0=6.311647593D-10 Lambda=-7.38966678D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163120 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61376 -0.00001 0.00000 -0.00013 -0.00013 2.61363 R2 2.66573 0.00000 0.00000 -0.00001 -0.00001 2.66572 R3 2.05283 0.00000 0.00000 0.00002 0.00002 2.05286 R4 2.86173 0.00000 0.00000 -0.00002 -0.00002 2.86171 R5 2.05650 0.00000 0.00000 0.00001 0.00001 2.05651 R6 4.33960 -0.00001 0.00000 0.00226 0.00226 4.34186 R7 2.61355 0.00001 0.00000 0.00014 0.00014 2.61369 R8 2.86169 0.00000 0.00000 0.00003 0.00003 2.86172 R9 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R10 4.34393 0.00000 0.00000 -0.00264 -0.00264 4.34128 R11 2.05287 0.00000 0.00000 -0.00002 -0.00002 2.05285 R12 2.07391 0.00000 0.00000 0.00004 0.00004 2.07395 R13 2.07457 0.00000 0.00000 0.00001 0.00001 2.07458 R14 2.94251 0.00000 0.00000 -0.00001 -0.00001 2.94251 R15 2.07400 0.00000 0.00000 -0.00004 -0.00004 2.07397 R16 2.07458 0.00000 0.00000 -0.00001 -0.00001 2.07457 R17 2.04259 0.00000 0.00000 0.00007 0.00007 2.04266 R18 2.61513 0.00000 0.00000 0.00004 0.00004 2.61517 R19 2.63205 -0.00005 0.00000 0.00005 0.00005 2.63210 R20 2.04269 0.00000 0.00000 -0.00006 -0.00006 2.04264 R21 2.63231 -0.00003 0.00000 -0.00023 -0.00023 2.63207 R22 2.68563 -0.00014 0.00000 -0.00067 -0.00067 2.68495 R23 2.68454 0.00013 0.00000 0.00064 0.00064 2.68519 R24 2.08768 0.00001 0.00000 0.00003 0.00003 2.08771 R25 2.06704 0.00000 0.00000 -0.00003 -0.00003 2.06700 A1 2.06861 0.00000 0.00000 0.00019 0.00019 2.06880 A2 2.09671 0.00000 0.00000 -0.00014 -0.00014 2.09657 A3 2.09084 0.00000 0.00000 0.00001 0.00001 2.09085 A4 2.10442 0.00000 0.00000 0.00059 0.00059 2.10501 A5 2.07649 0.00000 0.00000 0.00007 0.00007 2.07656 A6 1.69994 0.00000 0.00000 -0.00067 -0.00067 1.69928 A7 2.02409 0.00000 0.00000 -0.00005 -0.00005 2.02404 A8 1.64609 0.00000 0.00000 -0.00104 -0.00104 1.64504 A9 1.73673 0.00000 0.00000 0.00027 0.00027 1.73700 A10 2.10565 0.00000 0.00000 -0.00056 -0.00056 2.10509 A11 2.07659 0.00000 0.00000 -0.00010 -0.00010 2.07649 A12 1.69883 -0.00001 0.00000 0.00049 0.00049 1.69932 A13 2.02392 0.00000 0.00000 0.00005 0.00005 2.02397 A14 1.64384 0.00001 0.00000 0.00117 0.00117 1.64501 A15 1.73735 0.00000 0.00000 -0.00021 -0.00021 1.73713 A16 2.06898 0.00000 0.00000 -0.00019 -0.00019 2.06879 A17 2.09086 0.00000 0.00000 -0.00002 -0.00002 2.09084 A18 2.09640 0.00000 0.00000 0.00014 0.00014 2.09655 A19 1.92332 0.00000 0.00000 -0.00022 -0.00022 1.92310 A20 1.88480 0.00000 0.00000 0.00030 0.00030 1.88511 A21 1.96915 0.00001 0.00000 0.00002 0.00002 1.96917 A22 1.83826 0.00000 0.00000 -0.00015 -0.00015 1.83810 A23 1.93712 0.00000 0.00000 0.00002 0.00002 1.93715 A24 1.90572 0.00000 0.00000 0.00002 0.00002 1.90574 A25 1.96915 0.00000 0.00000 -0.00001 -0.00001 1.96913 A26 1.92285 0.00000 0.00000 0.00020 0.00020 1.92304 A27 1.88547 0.00000 0.00000 -0.00028 -0.00028 1.88519 A28 1.93720 0.00000 0.00000 -0.00005 -0.00005 1.93715 A29 1.90578 0.00000 0.00000 -0.00002 -0.00002 1.90576 A30 1.83792 0.00000 0.00000 0.00017 0.00017 1.83809 A31 1.54377 0.00001 0.00000 0.00131 0.00132 1.54509 A32 1.86800 0.00000 0.00000 0.00064 0.00064 1.86864 A33 1.78750 -0.00002 0.00000 -0.00088 -0.00088 1.78662 A34 2.21840 -0.00001 0.00000 -0.00069 -0.00070 2.21770 A35 2.03569 0.00000 0.00000 -0.00003 -0.00003 2.03567 A36 1.90132 0.00002 0.00000 0.00005 0.00005 1.90137 A37 1.86910 0.00000 0.00000 -0.00062 -0.00062 1.86848 A38 1.54607 0.00000 0.00000 -0.00114 -0.00114 1.54492 A39 1.78607 -0.00001 0.00000 0.00043 0.00043 1.78649 A40 2.21728 0.00001 0.00000 0.00062 0.00062 2.21790 A41 1.90148 -0.00001 0.00000 -0.00008 -0.00008 1.90140 A42 2.03542 0.00001 0.00000 0.00026 0.00026 2.03568 A43 1.84804 0.00003 0.00000 0.00010 0.00010 1.84814 A44 1.84846 -0.00005 0.00000 -0.00038 -0.00039 1.84807 A45 1.87200 0.00001 0.00000 -0.00005 -0.00005 1.87195 A46 1.91837 -0.00002 0.00000 0.00002 0.00002 1.91839 A47 1.91280 0.00000 0.00000 0.00022 0.00022 1.91302 A48 1.91823 0.00003 0.00000 0.00019 0.00019 1.91842 A49 1.91331 -0.00003 0.00000 -0.00042 -0.00042 1.91290 A50 1.92829 0.00000 0.00000 0.00003 0.00003 1.92832 D1 -0.58426 0.00001 0.00000 0.00112 0.00112 -0.58314 D2 2.98832 0.00000 0.00000 -0.00045 -0.00045 2.98786 D3 1.15212 0.00000 0.00000 -0.00039 -0.00039 1.15173 D4 2.80543 0.00000 0.00000 0.00086 0.00086 2.80629 D5 0.09483 0.00000 0.00000 -0.00072 -0.00072 0.09411 D6 -1.74137 0.00000 0.00000 -0.00066 -0.00066 -1.74203 D7 -0.00044 0.00000 0.00000 0.00018 0.00018 -0.00026 D8 -2.89509 0.00000 0.00000 0.00046 0.00046 -2.89463 D9 2.89391 0.00000 0.00000 0.00042 0.00042 2.89433 D10 -0.00074 0.00000 0.00000 0.00070 0.00070 -0.00004 D11 2.73267 -0.00001 0.00000 -0.00386 -0.00386 2.72881 D12 -1.55117 -0.00001 0.00000 -0.00399 -0.00399 -1.55516 D13 0.55670 -0.00001 0.00000 -0.00374 -0.00374 0.55296 D14 -0.82758 0.00000 0.00000 -0.00231 -0.00231 -0.82988 D15 1.17177 0.00000 0.00000 -0.00243 -0.00243 1.16933 D16 -3.00355 0.00000 0.00000 -0.00218 -0.00218 -3.00574 D17 0.96605 0.00000 0.00000 -0.00255 -0.00255 0.96350 D18 2.96539 0.00000 0.00000 -0.00267 -0.00267 2.96272 D19 -1.20993 0.00000 0.00000 -0.00242 -0.00242 -1.21235 D20 -0.99478 0.00000 0.00000 -0.00117 -0.00117 -0.99595 D21 3.04528 -0.00001 0.00000 -0.00127 -0.00128 3.04401 D22 1.00390 -0.00001 0.00000 -0.00131 -0.00131 1.00259 D23 1.12777 0.00000 0.00000 -0.00089 -0.00089 1.12689 D24 -1.11535 0.00000 0.00000 -0.00099 -0.00099 -1.11634 D25 3.12645 -0.00001 0.00000 -0.00103 -0.00103 3.12543 D26 -3.10896 0.00000 0.00000 -0.00113 -0.00113 -3.11009 D27 0.93111 0.00000 0.00000 -0.00123 -0.00123 0.92987 D28 -1.11028 -0.00001 0.00000 -0.00127 -0.00127 -1.11155 D29 0.58220 0.00000 0.00000 0.00108 0.00108 0.58327 D30 -2.80714 0.00000 0.00000 0.00077 0.00077 -2.80638 D31 -2.98738 0.00000 0.00000 -0.00051 -0.00051 -2.98789 D32 -0.09354 0.00000 0.00000 -0.00082 -0.00082 -0.09436 D33 -1.15111 0.00000 0.00000 -0.00048 -0.00048 -1.15159 D34 1.74274 0.00000 0.00000 -0.00079 -0.00079 1.74194 D35 -0.54858 0.00000 0.00000 -0.00369 -0.00369 -0.55227 D36 -2.72430 0.00000 0.00000 -0.00377 -0.00377 -2.72806 D37 1.55983 0.00000 0.00000 -0.00392 -0.00392 1.55591 D38 3.00871 0.00000 0.00000 -0.00213 -0.00213 3.00659 D39 0.83299 0.00000 0.00000 -0.00220 -0.00220 0.83079 D40 -1.16607 0.00000 0.00000 -0.00235 -0.00235 -1.16842 D41 1.21558 0.00000 0.00000 -0.00250 -0.00250 1.21308 D42 -0.96014 0.00000 0.00000 -0.00257 -0.00257 -0.96271 D43 -2.95920 -0.00001 0.00000 -0.00272 -0.00272 -2.96193 D44 -3.04233 -0.00001 0.00000 -0.00122 -0.00122 -3.04355 D45 0.99763 0.00001 0.00000 -0.00110 -0.00110 0.99653 D46 -1.00109 -0.00001 0.00000 -0.00101 -0.00101 -1.00210 D47 1.11768 0.00000 0.00000 -0.00096 -0.00096 1.11672 D48 -1.12555 0.00001 0.00000 -0.00084 -0.00084 -1.12639 D49 -3.12427 -0.00001 0.00000 -0.00075 -0.00075 -3.12502 D50 -0.92820 -0.00001 0.00000 -0.00124 -0.00124 -0.92944 D51 3.11176 0.00001 0.00000 -0.00112 -0.00112 3.11064 D52 1.11304 -0.00001 0.00000 -0.00103 -0.00103 1.11201 D53 -0.00517 0.00000 0.00000 0.00467 0.00467 -0.00050 D54 2.16268 0.00001 0.00000 0.00488 0.00488 2.16756 D55 -2.10195 0.00000 0.00000 0.00504 0.00504 -2.09691 D56 -2.17359 0.00000 0.00000 0.00492 0.00493 -2.16866 D57 -0.00573 0.00000 0.00000 0.00513 0.00513 -0.00060 D58 2.01282 0.00000 0.00000 0.00530 0.00530 2.01812 D59 2.09072 0.00000 0.00000 0.00508 0.00508 2.09580 D60 -2.02461 0.00001 0.00000 0.00529 0.00529 -2.01932 D61 -0.00605 0.00000 0.00000 0.00545 0.00545 -0.00060 D62 -0.00169 -0.00001 0.00000 0.00136 0.00136 -0.00033 D63 1.77009 -0.00001 0.00000 -0.00040 -0.00040 1.76969 D64 -1.92136 0.00000 0.00000 0.00120 0.00120 -1.92016 D65 -1.77001 -0.00001 0.00000 -0.00061 -0.00061 -1.77062 D66 0.00178 -0.00001 0.00000 -0.00237 -0.00237 -0.00059 D67 2.59351 0.00000 0.00000 -0.00077 -0.00077 2.59274 D68 1.91903 -0.00002 0.00000 0.00067 0.00068 1.91970 D69 -2.59237 -0.00002 0.00000 -0.00108 -0.00108 -2.59346 D70 -0.00064 -0.00002 0.00000 0.00052 0.00052 -0.00012 D71 2.16004 0.00000 0.00000 0.00049 0.00049 2.16053 D72 -2.47279 0.00000 0.00000 0.00154 0.00154 -2.47126 D73 0.18583 0.00001 0.00000 0.00016 0.00016 0.18599 D74 -2.15957 0.00000 0.00000 -0.00056 -0.00056 -2.16013 D75 -0.18472 0.00000 0.00000 -0.00109 -0.00109 -0.18582 D76 2.47145 0.00000 0.00000 0.00046 0.00046 2.47191 D77 0.29801 0.00001 0.00000 0.00120 0.00120 0.29921 D78 -1.78689 -0.00002 0.00000 0.00099 0.00099 -1.78590 D79 2.37392 -0.00002 0.00000 0.00079 0.00079 2.37471 D80 -0.29845 -0.00001 0.00000 -0.00083 -0.00083 -0.29928 D81 1.78655 -0.00001 0.00000 -0.00073 -0.00073 1.78582 D82 -2.37402 -0.00001 0.00000 -0.00084 -0.00084 -2.37486 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.008209 0.001800 NO RMS Displacement 0.001631 0.001200 NO Predicted change in Energy=-3.691718D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785113 -0.704978 1.528602 2 6 0 -1.106206 -1.365951 0.356889 3 6 0 -1.106352 1.365999 0.356162 4 6 0 -0.785343 0.705658 1.528290 5 1 0 -0.321097 -1.244541 2.349371 6 1 0 -0.321537 1.245726 2.348839 7 6 0 -2.114903 -0.778830 -0.608036 8 1 0 -1.945950 -1.172447 -1.618483 9 1 0 -3.110740 -1.139453 -0.319114 10 6 0 -2.114721 0.778276 -0.608751 11 1 0 -1.945071 1.170934 -1.619461 12 1 0 -3.110632 1.139419 -0.320762 13 1 0 -0.969576 2.444379 0.304172 14 1 0 -0.969086 -2.444302 0.305281 15 6 0 0.715660 0.691934 -0.870022 16 1 0 0.385434 1.343455 -1.666814 17 6 0 0.715694 -0.691955 -0.870074 18 1 0 0.385082 -1.343597 -1.666592 19 8 0 1.780924 -1.144085 -0.094929 20 8 0 1.780792 1.144030 -0.094699 21 6 0 2.579462 -0.000085 0.173994 22 1 0 3.469399 -0.000008 -0.480627 23 1 0 2.878256 -0.000114 1.226204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383075 0.000000 3 C 2.401408 2.731950 0.000000 4 C 1.410636 2.401394 1.383106 0.000000 5 H 1.086324 2.145022 3.377045 2.166328 0.000000 6 H 2.166319 3.377044 2.145032 1.086320 2.490268 7 C 2.517742 1.514352 2.558740 2.921528 3.490113 8 H 3.386771 2.155159 3.323832 3.844017 4.288265 9 H 3.001893 2.127543 3.278850 3.496399 3.861860 10 C 2.921674 2.558764 1.514359 2.517829 4.007414 11 H 3.843807 3.323468 2.155131 3.386708 4.921732 12 H 3.497140 3.279301 2.127605 3.002351 4.538103 13 H 3.384038 3.813143 1.088262 2.134376 4.267494 14 H 2.134387 1.088258 3.813112 3.384045 2.457157 15 C 3.155484 3.009883 2.297307 2.829328 3.897345 16 H 3.972020 3.696112 2.513636 3.462108 4.829767 17 C 2.829530 2.297614 3.009765 3.155722 3.427115 18 H 3.462146 2.513745 3.695649 3.971978 4.078781 19 O 3.068096 2.930679 3.852320 3.555575 3.225397 20 O 3.554969 3.852102 2.930554 3.067786 4.012068 21 C 3.694888 3.934868 3.935047 3.695145 3.833298 22 H 4.757610 4.848029 4.848060 4.757787 4.891381 23 H 3.742800 4.300832 4.301202 3.743171 3.611920 6 7 8 9 10 6 H 0.000000 7 C 4.007257 0.000000 8 H 4.921984 1.097489 0.000000 9 H 4.537257 1.097823 1.745332 0.000000 10 C 3.490180 1.557107 2.203035 2.180281 0.000000 11 H 4.288224 2.203044 2.343381 2.896131 1.097496 12 H 3.862269 2.180294 2.895736 2.278872 1.097816 13 H 2.457110 3.540195 4.210860 4.221009 2.218261 14 H 4.267524 2.218297 2.504545 2.584411 3.540190 15 C 3.426884 3.200605 3.334708 4.277711 2.843725 16 H 4.078582 3.446272 3.430372 4.494926 2.773031 17 C 3.897674 2.844028 2.806304 3.891710 3.200175 18 H 4.829864 2.772982 2.337802 3.752085 3.445343 19 O 4.012922 3.946411 4.026365 4.896800 4.374418 20 O 3.225060 4.374626 4.645061 5.402938 3.946270 21 C 3.833770 4.822352 5.006672 5.824062 4.822228 22 H 4.891720 5.639790 5.656442 6.680018 5.639551 23 H 3.612631 5.376103 5.721851 6.289211 5.376130 11 12 13 14 15 11 H 0.000000 12 H 1.745321 0.000000 13 H 2.504719 2.584102 0.000000 14 H 4.210358 4.221516 4.888681 0.000000 15 C 2.805457 3.891329 2.699966 3.749091 0.000000 16 H 2.337362 3.751795 2.633035 4.480065 1.080928 17 C 3.333408 4.277435 3.749077 2.700123 1.383889 18 H 3.428513 4.494068 4.479707 2.633174 2.210699 19 O 4.643980 5.403028 4.538900 3.068108 2.259762 20 O 4.025877 4.896648 3.068311 4.538495 1.392848 21 C 5.005913 5.824124 4.311383 4.310873 2.245577 22 H 5.655487 6.679870 5.127908 5.127609 2.865919 23 H 5.721333 6.289549 4.650968 4.650182 3.090294 16 17 18 19 20 16 H 0.000000 17 C 2.210602 0.000000 18 H 2.687052 1.080917 0.000000 19 O 3.256696 1.392834 2.111469 0.000000 20 O 2.111478 2.259752 3.256860 2.288115 0.000000 21 C 3.163452 2.245527 3.163555 1.420816 1.420939 22 H 3.566899 2.865894 3.567177 2.075722 2.075850 23 H 4.048320 3.090259 4.048349 2.063540 2.063559 21 22 23 21 C 0.000000 22 H 1.104770 0.000000 23 H 1.093812 1.806300 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 -0.813393 -0.705056 1.466646 2 6 0 -1.101384 -1.365955 0.286320 3 6 0 -1.101495 1.365995 0.285755 4 6 0 -0.813606 0.705580 1.466413 5 1 0 -0.372664 -1.244672 2.300117 6 1 0 -0.373076 1.245596 2.299724 7 6 0 -2.082522 -0.778769 -0.706577 8 1 0 -1.885198 -1.172326 -1.711892 9 1 0 -3.086097 -1.139402 -0.445819 10 6 0 -2.082311 0.778337 -0.707192 11 1 0 -1.884280 1.171055 -1.712703 12 1 0 -3.085931 1.139469 -0.447325 13 1 0 -0.963305 2.444377 0.237700 14 1 0 -0.962872 -2.444304 0.238526 15 6 0 0.754302 0.691991 -0.888704 16 1 0 0.446636 1.343562 -1.694435 17 6 0 0.754330 -0.691898 -0.888839 18 1 0 0.446264 -1.343489 -1.694385 19 8 0 1.797319 -1.144083 -0.084047 20 8 0 1.797194 1.144032 -0.083682 21 6 0 2.587978 -0.000104 0.207313 22 1 0 3.495987 0.000006 -0.422001 23 1 0 2.857040 -0.000199 1.267516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547473 0.9995155 0.9277692 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2881254914 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000251 -0.000029 0.000115 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508383885 A.U. after 8 cycles NFock= 8 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 -0.000001026 0.000000784 0.000006909 2 6 0.000002841 -0.000001454 -0.000008633 3 6 -0.000004241 -0.000000351 0.000008900 4 6 0.000001778 0.000002726 -0.000007939 5 1 -0.000000819 0.000000932 -0.000000865 6 1 -0.000001316 0.000000793 0.000000371 7 6 -0.000002565 -0.000001639 -0.000000639 8 1 0.000002041 0.000000312 -0.000000976 9 1 0.000001019 -0.000000642 -0.000003126 10 6 0.000004315 -0.000000997 -0.000001773 11 1 0.000000038 -0.000000012 -0.000000452 12 1 0.000000169 0.000000050 -0.000000090 13 1 0.000001823 -0.000000393 -0.000001647 14 1 -0.000003289 -0.000000589 0.000002252 15 6 -0.000001903 0.000003405 -0.000012658 16 1 -0.000005863 0.000002062 0.000003614 17 6 -0.000007740 0.000002402 0.000005109 18 1 0.000006974 0.000003514 -0.000004561 19 8 -0.000011350 -0.000031198 0.000002535 20 8 0.000024553 -0.000026865 -0.000001947 21 6 -0.000001745 0.000045352 0.000009724 22 1 -0.000003722 0.000005191 0.000001977 23 1 0.000000028 -0.000003385 0.000003914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045352 RMS 0.000008883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027944 RMS 0.000003721 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00028 0.00188 0.00258 0.00434 Eigenvalues --- 0.01336 0.01435 0.01491 0.01595 0.02275 Eigenvalues --- 0.02380 0.02511 0.02783 0.03170 0.03466 Eigenvalues --- 0.03555 0.03983 0.04261 0.04620 0.05119 Eigenvalues --- 0.05130 0.05415 0.07039 0.07106 0.07365 Eigenvalues --- 0.07389 0.07831 0.08406 0.09116 0.09393 Eigenvalues --- 0.09524 0.10030 0.10478 0.10883 0.11676 Eigenvalues --- 0.11714 0.12579 0.14480 0.18506 0.18903 Eigenvalues --- 0.23081 0.25298 0.25718 0.25765 0.28473 Eigenvalues --- 0.29141 0.29735 0.30243 0.31293 0.31684 Eigenvalues --- 0.31827 0.32547 0.33708 0.35081 0.35083 Eigenvalues --- 0.35787 0.35865 0.37279 0.38577 0.38913 Eigenvalues --- 0.41330 0.41443 0.43657 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56709 0.55674 -0.17601 0.17203 0.15423 D72 R18 D1 D29 D13 1 -0.14991 -0.12406 0.11951 -0.11666 -0.11281 RFO step: Lambda0=1.099467739D-13 Lambda=-6.69753390D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096713 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61363 0.00001 0.00000 0.00006 0.00006 2.61369 R2 2.66572 0.00000 0.00000 0.00001 0.00001 2.66573 R3 2.05286 0.00000 0.00000 -0.00001 -0.00001 2.05285 R4 2.86171 0.00000 0.00000 0.00001 0.00001 2.86172 R5 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R6 4.34186 0.00000 0.00000 -0.00034 -0.00034 4.34152 R7 2.61369 -0.00001 0.00000 -0.00006 -0.00006 2.61363 R8 2.86172 0.00000 0.00000 -0.00002 -0.00002 2.86171 R9 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 R10 4.34128 0.00000 0.00000 0.00047 0.00047 4.34175 R11 2.05285 0.00000 0.00000 0.00001 0.00001 2.05286 R12 2.07395 0.00000 0.00000 0.00002 0.00002 2.07398 R13 2.07458 0.00000 0.00000 -0.00002 -0.00002 2.07457 R14 2.94251 0.00000 0.00000 0.00000 0.00000 2.94250 R15 2.07397 0.00000 0.00000 -0.00003 -0.00003 2.07394 R16 2.07457 0.00000 0.00000 0.00002 0.00002 2.07459 R17 2.04266 0.00000 0.00000 -0.00002 -0.00002 2.04264 R18 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R19 2.63210 0.00000 0.00000 0.00003 0.00003 2.63213 R20 2.04264 0.00000 0.00000 0.00002 0.00002 2.04265 R21 2.63207 0.00001 0.00000 0.00004 0.00004 2.63211 R22 2.68495 0.00003 0.00000 0.00027 0.00027 2.68523 R23 2.68519 -0.00003 0.00000 -0.00025 -0.00025 2.68493 R24 2.08771 0.00000 0.00000 -0.00003 -0.00003 2.08768 R25 2.06700 0.00000 0.00000 0.00002 0.00002 2.06702 A1 2.06880 0.00000 0.00000 0.00001 0.00001 2.06881 A2 2.09657 0.00000 0.00000 -0.00006 -0.00006 2.09651 A3 2.09085 0.00000 0.00000 -0.00001 -0.00001 2.09084 A4 2.10501 0.00000 0.00000 0.00020 0.00020 2.10522 A5 2.07656 0.00000 0.00000 -0.00008 -0.00008 2.07648 A6 1.69928 0.00000 0.00000 -0.00003 -0.00003 1.69924 A7 2.02404 0.00000 0.00000 -0.00010 -0.00010 2.02394 A8 1.64504 0.00000 0.00000 -0.00025 -0.00025 1.64479 A9 1.73700 0.00000 0.00000 0.00024 0.00024 1.73724 A10 2.10509 0.00000 0.00000 -0.00020 -0.00020 2.10489 A11 2.07649 0.00000 0.00000 0.00009 0.00009 2.07658 A12 1.69932 0.00000 0.00000 0.00004 0.00004 1.69936 A13 2.02397 0.00000 0.00000 0.00010 0.00010 2.02407 A14 1.64501 0.00000 0.00000 0.00022 0.00022 1.64523 A15 1.73713 0.00000 0.00000 -0.00024 -0.00024 1.73690 A16 2.06879 0.00000 0.00000 -0.00001 -0.00001 2.06878 A17 2.09084 0.00000 0.00000 0.00001 0.00001 2.09085 A18 2.09655 0.00000 0.00000 0.00006 0.00006 2.09660 A19 1.92310 0.00000 0.00000 -0.00011 -0.00011 1.92299 A20 1.88511 0.00000 0.00000 0.00016 0.00016 1.88527 A21 1.96917 0.00000 0.00000 -0.00004 -0.00005 1.96912 A22 1.83810 0.00000 0.00000 -0.00005 -0.00005 1.83805 A23 1.93715 0.00000 0.00000 0.00001 0.00001 1.93716 A24 1.90574 0.00000 0.00000 0.00003 0.00004 1.90578 A25 1.96913 0.00000 0.00000 0.00006 0.00006 1.96919 A26 1.92304 0.00000 0.00000 0.00011 0.00011 1.92316 A27 1.88519 0.00000 0.00000 -0.00017 -0.00017 1.88502 A28 1.93715 0.00000 0.00000 -0.00002 -0.00002 1.93714 A29 1.90576 0.00000 0.00000 -0.00004 -0.00004 1.90573 A30 1.83809 0.00000 0.00000 0.00005 0.00005 1.83814 A31 1.54509 0.00000 0.00000 -0.00002 -0.00002 1.54507 A32 1.86864 0.00000 0.00000 -0.00011 -0.00011 1.86852 A33 1.78662 0.00000 0.00000 -0.00026 -0.00026 1.78636 A34 2.21770 0.00000 0.00000 0.00018 0.00018 2.21788 A35 2.03567 0.00000 0.00000 -0.00003 -0.00003 2.03564 A36 1.90137 0.00000 0.00000 0.00005 0.00005 1.90142 A37 1.86848 0.00000 0.00000 0.00011 0.00011 1.86859 A38 1.54492 0.00000 0.00000 0.00005 0.00005 1.54497 A39 1.78649 0.00000 0.00000 0.00032 0.00032 1.78681 A40 2.21790 0.00000 0.00000 -0.00019 -0.00019 2.21771 A41 1.90140 0.00000 0.00000 -0.00002 -0.00002 1.90138 A42 2.03568 0.00000 0.00000 -0.00003 -0.00003 2.03565 A43 1.84814 -0.00001 0.00000 -0.00001 -0.00001 1.84813 A44 1.84807 0.00001 0.00000 0.00014 0.00014 1.84821 A45 1.87195 0.00000 0.00000 0.00004 0.00004 1.87199 A46 1.91839 0.00000 0.00000 -0.00004 -0.00004 1.91836 A47 1.91302 0.00000 0.00000 -0.00011 -0.00011 1.91291 A48 1.91842 -0.00001 0.00000 -0.00008 -0.00008 1.91834 A49 1.91290 0.00000 0.00000 0.00017 0.00017 1.91307 A50 1.92832 0.00000 0.00000 0.00002 0.00002 1.92834 D1 -0.58314 0.00000 0.00000 0.00000 0.00000 -0.58314 D2 2.98786 0.00000 0.00000 -0.00004 -0.00004 2.98783 D3 1.15173 0.00000 0.00000 -0.00028 -0.00028 1.15145 D4 2.80629 0.00000 0.00000 0.00025 0.00025 2.80654 D5 0.09411 0.00000 0.00000 0.00022 0.00022 0.09432 D6 -1.74203 0.00000 0.00000 -0.00002 -0.00002 -1.74205 D7 -0.00026 0.00000 0.00000 0.00079 0.00079 0.00052 D8 -2.89463 0.00000 0.00000 0.00050 0.00050 -2.89413 D9 2.89433 0.00000 0.00000 0.00053 0.00053 2.89486 D10 -0.00004 0.00000 0.00000 0.00024 0.00024 0.00020 D11 2.72881 0.00000 0.00000 -0.00171 -0.00171 2.72710 D12 -1.55516 0.00000 0.00000 -0.00173 -0.00173 -1.55689 D13 0.55296 0.00000 0.00000 -0.00161 -0.00161 0.55135 D14 -0.82988 0.00000 0.00000 -0.00167 -0.00167 -0.83156 D15 1.16933 0.00000 0.00000 -0.00170 -0.00170 1.16763 D16 -3.00574 0.00000 0.00000 -0.00157 -0.00157 -3.00731 D17 0.96350 0.00000 0.00000 -0.00155 -0.00155 0.96196 D18 2.96272 0.00000 0.00000 -0.00158 -0.00158 2.96114 D19 -1.21235 0.00000 0.00000 -0.00145 -0.00145 -1.21380 D20 -0.99595 0.00000 0.00000 -0.00100 -0.00100 -0.99695 D21 3.04401 0.00000 0.00000 -0.00084 -0.00084 3.04317 D22 1.00259 0.00000 0.00000 -0.00084 -0.00084 1.00175 D23 1.12689 0.00000 0.00000 -0.00085 -0.00085 1.12604 D24 -1.11634 0.00000 0.00000 -0.00069 -0.00069 -1.11702 D25 3.12543 0.00000 0.00000 -0.00069 -0.00069 3.12474 D26 -3.11009 0.00000 0.00000 -0.00097 -0.00097 -3.11106 D27 0.92987 0.00000 0.00000 -0.00080 -0.00080 0.92907 D28 -1.11155 0.00000 0.00000 -0.00081 -0.00081 -1.11235 D29 0.58327 0.00000 0.00000 -0.00003 -0.00003 0.58324 D30 -2.80638 0.00000 0.00000 0.00025 0.00025 -2.80613 D31 -2.98789 0.00000 0.00000 -0.00004 -0.00004 -2.98794 D32 -0.09436 0.00000 0.00000 0.00024 0.00024 -0.09412 D33 -1.15159 0.00000 0.00000 -0.00028 -0.00028 -1.15187 D34 1.74194 0.00000 0.00000 0.00001 0.00001 1.74195 D35 -0.55227 0.00000 0.00000 -0.00158 -0.00158 -0.55385 D36 -2.72806 0.00000 0.00000 -0.00169 -0.00169 -2.72975 D37 1.55591 0.00000 0.00000 -0.00171 -0.00171 1.55420 D38 3.00659 0.00000 0.00000 -0.00157 -0.00157 3.00502 D39 0.83079 0.00000 0.00000 -0.00168 -0.00168 0.82912 D40 -1.16842 0.00000 0.00000 -0.00170 -0.00170 -1.17012 D41 1.21308 0.00000 0.00000 -0.00144 -0.00144 1.21164 D42 -0.96271 0.00000 0.00000 -0.00154 -0.00154 -0.96426 D43 -2.96193 0.00000 0.00000 -0.00157 -0.00157 -2.96349 D44 -3.04355 0.00000 0.00000 -0.00085 -0.00085 -3.04440 D45 0.99653 0.00000 0.00000 -0.00101 -0.00101 0.99552 D46 -1.00210 0.00000 0.00000 -0.00090 -0.00090 -1.00300 D47 1.11672 0.00000 0.00000 -0.00069 -0.00069 1.11603 D48 -1.12639 0.00000 0.00000 -0.00085 -0.00085 -1.12724 D49 -3.12502 0.00000 0.00000 -0.00074 -0.00074 -3.12576 D50 -0.92944 0.00000 0.00000 -0.00080 -0.00080 -0.93024 D51 3.11064 0.00000 0.00000 -0.00096 -0.00096 3.10968 D52 1.11201 0.00000 0.00000 -0.00085 -0.00085 1.11116 D53 -0.00050 0.00000 0.00000 0.00221 0.00221 0.00170 D54 2.16756 0.00000 0.00000 0.00238 0.00238 2.16994 D55 -2.09691 0.00000 0.00000 0.00241 0.00241 -2.09449 D56 -2.16866 0.00000 0.00000 0.00237 0.00237 -2.16629 D57 -0.00060 0.00000 0.00000 0.00255 0.00255 0.00195 D58 2.01812 0.00000 0.00000 0.00258 0.00258 2.02070 D59 2.09580 0.00000 0.00000 0.00240 0.00240 2.09821 D60 -2.01932 0.00000 0.00000 0.00258 0.00258 -2.01674 D61 -0.00060 0.00000 0.00000 0.00261 0.00261 0.00201 D62 -0.00033 0.00000 0.00000 0.00117 0.00117 0.00084 D63 1.76969 0.00000 0.00000 0.00124 0.00124 1.77093 D64 -1.92016 0.00000 0.00000 0.00076 0.00076 -1.91940 D65 -1.77062 0.00000 0.00000 0.00121 0.00121 -1.76941 D66 -0.00059 0.00000 0.00000 0.00127 0.00127 0.00068 D67 2.59274 0.00000 0.00000 0.00079 0.00079 2.59353 D68 1.91970 0.00000 0.00000 0.00083 0.00083 1.92054 D69 -2.59346 0.00000 0.00000 0.00090 0.00090 -2.59255 D70 -0.00012 0.00000 0.00000 0.00042 0.00042 0.00030 D71 2.16053 0.00000 0.00000 -0.00090 -0.00090 2.15963 D72 -2.47126 0.00000 0.00000 -0.00106 -0.00106 -2.47232 D73 0.18599 0.00000 0.00000 -0.00066 -0.00066 0.18533 D74 -2.16013 0.00000 0.00000 -0.00023 -0.00023 -2.16035 D75 -0.18582 0.00000 0.00000 0.00004 0.00004 -0.18578 D76 2.47191 0.00000 0.00000 -0.00044 -0.00044 2.47147 D77 0.29921 0.00000 0.00000 -0.00045 -0.00045 0.29877 D78 -1.78590 0.00000 0.00000 -0.00035 -0.00035 -1.78626 D79 2.37471 0.00000 0.00000 -0.00028 -0.00028 2.37443 D80 -0.29928 0.00000 0.00000 0.00069 0.00069 -0.29859 D81 1.78582 0.00000 0.00000 0.00062 0.00062 1.78644 D82 -2.37486 0.00000 0.00000 0.00070 0.00070 -2.37416 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004545 0.001800 NO RMS Displacement 0.000967 0.001200 YES Predicted change in Energy=-3.348624D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785431 -0.705042 1.528618 2 6 0 -1.106536 -1.365927 0.356820 3 6 0 -1.105959 1.366035 0.356217 4 6 0 -0.784817 0.705599 1.528216 5 1 0 -0.321799 -1.244821 2.349456 6 1 0 -0.320551 1.245456 2.348651 7 6 0 -2.114530 -0.778519 -0.608674 8 1 0 -1.944150 -1.171184 -1.619265 9 1 0 -3.110528 -1.139921 -0.321320 10 6 0 -2.115118 0.778585 -0.608022 11 1 0 -1.947008 1.172193 -1.618604 12 1 0 -3.110836 1.138945 -0.318357 13 1 0 -0.968636 2.444329 0.304010 14 1 0 -0.969980 -2.444364 0.305410 15 6 0 0.715577 0.691272 -0.870752 16 1 0 0.384795 1.342233 -1.667756 17 6 0 0.715737 -0.692616 -0.869628 18 1 0 0.385604 -1.344805 -1.665909 19 8 0 1.780947 -1.143971 -0.093967 20 8 0 1.780904 1.144189 -0.096150 21 6 0 2.579379 0.000477 0.174127 22 1 0 3.469556 -0.000093 -0.480142 23 1 0 2.877755 0.001412 1.226465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383108 0.000000 3 C 2.401379 2.731962 0.000000 4 C 1.410642 2.401435 1.383072 0.000000 5 H 1.086320 2.145012 3.377052 2.166324 0.000000 6 H 2.166336 3.377052 2.145040 1.086325 2.490277 7 C 2.517920 1.514358 2.558778 2.921822 3.490252 8 H 3.386604 2.155095 3.323037 3.843567 4.288146 9 H 3.002909 2.127660 3.279813 3.497951 3.862779 10 C 2.921378 2.558728 1.514350 2.517646 4.007099 11 H 3.844253 3.324266 2.155193 3.386868 4.922272 12 H 3.495584 3.278332 2.127475 3.001330 4.536330 13 H 3.384046 3.813116 1.088256 2.134397 4.267561 14 H 2.134370 1.088263 3.813163 3.384052 2.457065 15 C 3.155899 3.009834 2.297553 2.829564 3.897993 16 H 3.972099 3.695552 2.513838 3.462301 4.830126 17 C 2.829354 2.297434 3.009870 3.155364 3.426940 18 H 3.462026 2.513635 3.696269 3.971961 4.078428 19 O 3.067856 2.930876 3.851885 3.554649 3.225218 20 O 3.556066 3.852684 2.930500 3.068200 4.013692 21 C 3.695180 3.935278 3.934415 3.694397 3.834013 22 H 4.757834 4.848363 4.847797 4.757225 4.891865 23 H 3.742901 4.301217 4.299942 3.741839 3.612665 6 7 8 9 10 6 H 0.000000 7 C 4.007569 0.000000 8 H 4.921441 1.097501 0.000000 9 H 4.539024 1.097814 1.745301 0.000000 10 C 3.490036 1.557105 2.203053 2.180299 0.000000 11 H 4.288338 2.203021 2.343379 2.895272 1.097482 12 H 3.861342 2.180270 2.896587 2.278868 1.097824 13 H 2.457208 3.540172 4.209816 4.222036 2.218316 14 H 4.267477 2.218239 2.504869 2.583855 3.540212 15 C 3.427132 3.199763 3.332141 4.277175 2.844202 16 H 4.079020 3.444687 3.426894 4.493469 2.773139 17 C 3.897093 2.843570 2.804636 3.891148 3.201034 18 H 4.829575 2.772922 2.336681 3.751379 3.446959 19 O 4.011488 3.946292 4.025373 4.896758 4.374906 20 O 3.225433 4.374231 4.642937 5.403145 3.946476 21 C 3.832508 4.822075 5.005134 5.824176 4.822398 22 H 4.890641 5.639547 5.654845 6.679966 5.640149 23 H 3.610554 5.375773 5.720483 6.289500 5.375698 11 12 13 14 15 11 H 0.000000 12 H 1.745350 0.000000 13 H 2.504393 2.584644 0.000000 14 H 4.211401 4.220480 4.888693 0.000000 15 C 2.807120 3.891913 2.699972 3.749223 0.000000 16 H 2.338511 3.752551 2.633297 4.479633 1.080917 17 C 3.335969 4.277988 3.748995 2.700181 1.383889 18 H 3.431996 4.495554 4.480188 2.633009 2.210603 19 O 4.646158 5.402925 4.538115 3.068896 2.259763 20 O 4.026907 4.896787 3.067648 4.539419 1.392862 21 C 5.007493 5.823847 4.310185 4.311894 2.245602 22 H 5.657695 6.680205 5.127148 5.128453 2.866176 23 H 5.722192 6.288376 4.649031 4.651368 3.090185 16 17 18 19 20 16 H 0.000000 17 C 2.210688 0.000000 18 H 2.687039 1.080926 0.000000 19 O 3.256879 1.392854 2.111473 0.000000 20 O 2.111466 2.259801 3.256700 2.288161 0.000000 21 C 3.163707 2.245655 3.163569 1.420961 1.420806 22 H 3.567635 2.866148 3.567219 2.075810 2.075663 23 H 4.048354 3.090243 4.048326 2.063597 2.063573 21 22 23 21 C 0.000000 22 H 1.104755 0.000000 23 H 1.093821 1.806306 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 -0.813799 -0.705923 1.466284 2 6 0 -1.101813 -1.366045 0.285490 3 6 0 -1.101056 1.365916 0.286628 4 6 0 -0.813089 0.704718 1.466790 5 1 0 -0.373501 -1.246254 2.299514 6 1 0 -0.372082 1.244022 2.300316 7 6 0 -2.082180 -0.777952 -0.707639 8 1 0 -1.883428 -1.169994 -1.713278 9 1 0 -3.085897 -1.139458 -0.448679 10 6 0 -2.082693 0.779152 -0.706021 11 1 0 -1.886163 1.173382 -1.711219 12 1 0 -3.086152 1.139407 -0.444287 13 1 0 -0.962252 2.444232 0.238990 14 1 0 -0.963927 -2.444460 0.237266 15 6 0 0.754274 0.691785 -0.888978 16 1 0 0.446109 1.343272 -1.694571 17 6 0 0.754320 -0.692104 -0.888723 18 1 0 0.446706 -1.343766 -1.694397 19 8 0 1.797234 -1.144030 -0.083654 20 8 0 1.797390 1.144131 -0.084393 21 6 0 2.587867 0.000188 0.207544 22 1 0 3.496118 -0.000040 -0.421395 23 1 0 2.856486 0.000437 1.267869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546963 0.9995131 0.9277714 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2849742713 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000218 -0.000004 0.000037 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508383866 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 0.000000187 -0.000002503 -0.000011621 2 6 -0.000004127 0.000002739 0.000012716 3 6 0.000004017 0.000001165 -0.000009470 4 6 -0.000000991 -0.000003464 0.000008516 5 1 -0.000000783 -0.000000833 0.000000449 6 1 -0.000000794 -0.000001234 -0.000000901 7 6 0.000005268 0.000000396 -0.000002007 8 1 -0.000002232 -0.000000882 -0.000000924 9 1 -0.000000281 0.000000732 0.000002002 10 6 -0.000004903 0.000002139 -0.000000130 11 1 0.000004234 -0.000000597 -0.000001544 12 1 0.000000392 0.000001329 -0.000005848 13 1 -0.000004325 0.000000993 0.000003320 14 1 0.000003639 0.000000645 -0.000002474 15 6 0.000004481 -0.000008066 0.000016678 16 1 0.000008040 -0.000003195 -0.000003927 17 6 0.000020604 0.000001054 -0.000007072 18 1 -0.000007160 -0.000003276 0.000005653 19 8 0.000004591 0.000035888 -0.000001740 20 8 -0.000031831 0.000032551 0.000001869 21 6 -0.000003169 -0.000053347 -0.000008894 22 1 0.000007594 -0.000005597 0.000004885 23 1 -0.000002452 0.000003360 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053347 RMS 0.000010889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032572 RMS 0.000004632 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00033 0.00185 0.00289 0.00438 Eigenvalues --- 0.01337 0.01434 0.01492 0.01595 0.02275 Eigenvalues --- 0.02383 0.02512 0.02777 0.03169 0.03463 Eigenvalues --- 0.03555 0.03983 0.04261 0.04619 0.05112 Eigenvalues --- 0.05130 0.05412 0.06980 0.07105 0.07363 Eigenvalues --- 0.07377 0.07832 0.08406 0.09111 0.09396 Eigenvalues --- 0.09525 0.10038 0.10478 0.10886 0.11676 Eigenvalues --- 0.11714 0.12581 0.14480 0.18506 0.18890 Eigenvalues --- 0.23080 0.25298 0.25718 0.25781 0.28473 Eigenvalues --- 0.29148 0.29736 0.30243 0.31293 0.31685 Eigenvalues --- 0.31829 0.32549 0.33713 0.35081 0.35083 Eigenvalues --- 0.35787 0.35865 0.37303 0.38577 0.38920 Eigenvalues --- 0.41331 0.41448 0.43657 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56739 0.55638 -0.17592 0.17215 0.15419 D72 R18 D1 D29 D13 1 -0.14996 -0.12397 0.11971 -0.11657 -0.11397 RFO step: Lambda0=2.245579105D-10 Lambda=-7.60641514D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085288 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61369 -0.00001 0.00000 -0.00001 -0.00001 2.61368 R2 2.66573 0.00000 0.00000 0.00000 0.00000 2.66572 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R5 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 R6 4.34152 0.00000 0.00000 -0.00025 -0.00025 4.34127 R7 2.61363 0.00001 0.00000 0.00002 0.00002 2.61364 R8 2.86171 0.00000 0.00000 0.00000 0.00000 2.86171 R9 2.05651 0.00000 0.00000 0.00001 0.00001 2.05651 R10 4.34175 0.00000 0.00000 0.00021 0.00021 4.34196 R11 2.05286 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.07398 0.00000 0.00000 -0.00002 -0.00002 2.07396 R13 2.07457 0.00000 0.00000 0.00001 0.00001 2.07458 R14 2.94250 0.00000 0.00000 0.00000 0.00000 2.94250 R15 2.07394 0.00000 0.00000 0.00002 0.00002 2.07396 R16 2.07459 0.00000 0.00000 -0.00001 -0.00001 2.07458 R17 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R18 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R19 2.63213 -0.00001 0.00000 -0.00007 -0.00007 2.63206 R20 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R21 2.63211 -0.00002 0.00000 0.00002 0.00002 2.63214 R22 2.68523 -0.00003 0.00000 -0.00014 -0.00014 2.68509 R23 2.68493 0.00003 0.00000 0.00014 0.00014 2.68508 R24 2.08768 0.00000 0.00000 0.00001 0.00001 2.08769 R25 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 A1 2.06881 0.00000 0.00000 -0.00004 -0.00004 2.06877 A2 2.09651 0.00000 0.00000 0.00006 0.00006 2.09657 A3 2.09084 0.00000 0.00000 0.00001 0.00001 2.09085 A4 2.10522 0.00000 0.00000 -0.00022 -0.00022 2.10500 A5 2.07648 0.00000 0.00000 0.00004 0.00004 2.07651 A6 1.69924 0.00000 0.00000 0.00015 0.00015 1.69939 A7 2.02394 0.00000 0.00000 0.00006 0.00006 2.02400 A8 1.64479 0.00000 0.00000 0.00031 0.00031 1.64511 A9 1.73724 0.00000 0.00000 -0.00020 -0.00020 1.73705 A10 2.10489 0.00000 0.00000 0.00022 0.00022 2.10510 A11 2.07658 0.00000 0.00000 -0.00004 -0.00004 2.07654 A12 1.69936 0.00000 0.00000 -0.00014 -0.00014 1.69922 A13 2.02407 0.00000 0.00000 -0.00007 -0.00007 2.02401 A14 1.64523 0.00000 0.00000 -0.00031 -0.00031 1.64492 A15 1.73690 0.00000 0.00000 0.00019 0.00019 1.73709 A16 2.06878 0.00000 0.00000 0.00004 0.00004 2.06882 A17 2.09085 0.00000 0.00000 -0.00001 -0.00001 2.09084 A18 2.09660 0.00000 0.00000 -0.00006 -0.00006 2.09654 A19 1.92299 0.00000 0.00000 0.00009 0.00009 1.92308 A20 1.88527 0.00000 0.00000 -0.00014 -0.00014 1.88513 A21 1.96912 0.00000 0.00000 0.00003 0.00003 1.96915 A22 1.83805 0.00000 0.00000 0.00006 0.00006 1.83811 A23 1.93716 0.00000 0.00000 -0.00002 -0.00002 1.93714 A24 1.90578 0.00000 0.00000 -0.00002 -0.00002 1.90575 A25 1.96919 0.00000 0.00000 -0.00003 -0.00003 1.96916 A26 1.92316 0.00000 0.00000 -0.00009 -0.00009 1.92306 A27 1.88502 0.00000 0.00000 0.00015 0.00015 1.88516 A28 1.93714 0.00000 0.00000 0.00002 0.00002 1.93716 A29 1.90573 0.00000 0.00000 0.00002 0.00002 1.90575 A30 1.83814 0.00000 0.00000 -0.00006 -0.00006 1.83808 A31 1.54507 0.00000 0.00000 -0.00019 -0.00019 1.54488 A32 1.86852 0.00000 0.00000 -0.00005 -0.00005 1.86847 A33 1.78636 0.00000 0.00000 0.00027 0.00027 1.78663 A34 2.21788 0.00000 0.00000 -0.00002 -0.00002 2.21786 A35 2.03564 0.00000 0.00000 0.00003 0.00003 2.03567 A36 1.90142 0.00000 0.00000 0.00000 0.00000 1.90141 A37 1.86859 0.00000 0.00000 0.00005 0.00005 1.86864 A38 1.54497 0.00000 0.00000 0.00018 0.00018 1.54516 A39 1.78681 0.00000 0.00000 -0.00025 -0.00025 1.78656 A40 2.21771 0.00000 0.00000 0.00002 0.00002 2.21773 A41 1.90138 0.00000 0.00000 0.00001 0.00001 1.90139 A42 2.03565 0.00000 0.00000 -0.00004 -0.00004 2.03561 A43 1.84813 0.00001 0.00000 0.00005 0.00005 1.84819 A44 1.84821 -0.00001 0.00000 -0.00002 -0.00002 1.84819 A45 1.87199 0.00000 0.00000 0.00000 0.00000 1.87199 A46 1.91836 0.00000 0.00000 0.00001 0.00001 1.91837 A47 1.91291 0.00000 0.00000 0.00007 0.00007 1.91298 A48 1.91834 0.00001 0.00000 0.00003 0.00003 1.91837 A49 1.91307 -0.00001 0.00000 -0.00010 -0.00010 1.91297 A50 1.92834 0.00000 0.00000 -0.00002 -0.00002 1.92832 D1 -0.58314 0.00000 0.00000 -0.00017 -0.00017 -0.58331 D2 2.98783 0.00000 0.00000 0.00012 0.00012 2.98794 D3 1.15145 0.00000 0.00000 0.00024 0.00024 1.15170 D4 2.80654 0.00000 0.00000 -0.00030 -0.00030 2.80625 D5 0.09432 0.00000 0.00000 -0.00001 -0.00001 0.09431 D6 -1.74205 0.00000 0.00000 0.00012 0.00012 -1.74193 D7 0.00052 0.00000 0.00000 -0.00051 -0.00051 0.00001 D8 -2.89413 0.00000 0.00000 -0.00037 -0.00037 -2.89450 D9 2.89486 0.00000 0.00000 -0.00038 -0.00038 2.89447 D10 0.00020 0.00000 0.00000 -0.00024 -0.00024 -0.00004 D11 2.72710 0.00000 0.00000 0.00164 0.00164 2.72875 D12 -1.55689 0.00000 0.00000 0.00168 0.00168 -1.55521 D13 0.55135 0.00000 0.00000 0.00158 0.00158 0.55293 D14 -0.83156 0.00000 0.00000 0.00136 0.00136 -0.83020 D15 1.16763 0.00000 0.00000 0.00140 0.00140 1.16903 D16 -3.00731 0.00000 0.00000 0.00129 0.00129 -3.00602 D17 0.96196 0.00000 0.00000 0.00131 0.00131 0.96327 D18 2.96114 0.00000 0.00000 0.00135 0.00135 2.96249 D19 -1.21380 0.00000 0.00000 0.00125 0.00125 -1.21255 D20 -0.99695 0.00000 0.00000 0.00087 0.00087 -0.99608 D21 3.04317 0.00000 0.00000 0.00078 0.00078 3.04395 D22 1.00175 0.00000 0.00000 0.00080 0.00080 1.00255 D23 1.12604 0.00000 0.00000 0.00074 0.00074 1.12678 D24 -1.11702 0.00000 0.00000 0.00064 0.00064 -1.11638 D25 3.12474 0.00000 0.00000 0.00066 0.00066 3.12540 D26 -3.11106 0.00000 0.00000 0.00084 0.00084 -3.11021 D27 0.92907 0.00000 0.00000 0.00075 0.00075 0.92981 D28 -1.11235 0.00000 0.00000 0.00077 0.00077 -1.11159 D29 0.58324 0.00000 0.00000 -0.00015 -0.00015 0.58309 D30 -2.80613 0.00000 0.00000 -0.00028 -0.00028 -2.80641 D31 -2.98794 0.00000 0.00000 0.00012 0.00012 -2.98782 D32 -0.09412 0.00000 0.00000 -0.00002 -0.00002 -0.09413 D33 -1.15187 0.00000 0.00000 0.00025 0.00025 -1.15162 D34 1.74195 0.00000 0.00000 0.00012 0.00012 1.74207 D35 -0.55385 0.00000 0.00000 0.00155 0.00155 -0.55230 D36 -2.72975 0.00000 0.00000 0.00162 0.00162 -2.72812 D37 1.55420 0.00000 0.00000 0.00166 0.00166 1.55586 D38 3.00502 0.00000 0.00000 0.00129 0.00129 3.00631 D39 0.82912 0.00000 0.00000 0.00136 0.00136 0.83048 D40 -1.17012 0.00000 0.00000 0.00140 0.00140 -1.16872 D41 1.21164 0.00000 0.00000 0.00124 0.00124 1.21289 D42 -0.96426 0.00000 0.00000 0.00131 0.00131 -0.96294 D43 -2.96349 0.00000 0.00000 0.00135 0.00135 -2.96214 D44 -3.04440 0.00000 0.00000 0.00077 0.00077 -3.04363 D45 0.99552 0.00000 0.00000 0.00087 0.00087 0.99639 D46 -1.00300 0.00000 0.00000 0.00077 0.00077 -1.00223 D47 1.11603 0.00000 0.00000 0.00063 0.00063 1.11666 D48 -1.12724 0.00000 0.00000 0.00073 0.00073 -1.12650 D49 -3.12576 0.00000 0.00000 0.00063 0.00064 -3.12512 D50 -0.93024 0.00000 0.00000 0.00074 0.00074 -0.92950 D51 3.10968 0.00000 0.00000 0.00084 0.00084 3.11052 D52 1.11116 0.00000 0.00000 0.00074 0.00074 1.11190 D53 0.00170 0.00000 0.00000 -0.00209 -0.00209 -0.00039 D54 2.16994 0.00000 0.00000 -0.00222 -0.00222 2.16772 D55 -2.09449 0.00000 0.00000 -0.00227 -0.00227 -2.09676 D56 -2.16629 0.00000 0.00000 -0.00222 -0.00222 -2.16851 D57 0.00195 0.00000 0.00000 -0.00235 -0.00235 -0.00040 D58 2.02070 0.00000 0.00000 -0.00240 -0.00240 2.01830 D59 2.09821 0.00000 0.00000 -0.00227 -0.00227 2.09594 D60 -2.01674 0.00000 0.00000 -0.00240 -0.00240 -2.01914 D61 0.00201 0.00000 0.00000 -0.00244 -0.00244 -0.00044 D62 0.00084 0.00000 0.00000 -0.00102 -0.00102 -0.00018 D63 1.77093 0.00000 0.00000 -0.00072 -0.00073 1.77021 D64 -1.91940 0.00000 0.00000 -0.00076 -0.00076 -1.92016 D65 -1.76941 0.00000 0.00000 -0.00072 -0.00071 -1.77013 D66 0.00068 -0.00001 0.00000 -0.00042 -0.00042 0.00026 D67 2.59353 0.00000 0.00000 -0.00046 -0.00046 2.59308 D68 1.92054 -0.00001 0.00000 -0.00073 -0.00073 1.91981 D69 -2.59255 -0.00001 0.00000 -0.00044 -0.00044 -2.59299 D70 0.00030 0.00000 0.00000 -0.00047 -0.00047 -0.00017 D71 2.15963 0.00000 0.00000 0.00035 0.00035 2.15998 D72 -2.47232 0.00000 0.00000 0.00028 0.00028 -2.47204 D73 0.18533 0.00000 0.00000 0.00028 0.00028 0.18561 D74 -2.16035 0.00000 0.00000 0.00050 0.00050 -2.15985 D75 -0.18578 0.00000 0.00000 0.00044 0.00044 -0.18533 D76 2.47147 0.00000 0.00000 0.00043 0.00043 2.47190 D77 0.29877 0.00000 0.00000 -0.00028 -0.00028 0.29849 D78 -1.78626 -0.00001 0.00000 -0.00032 -0.00032 -1.78657 D79 2.37443 0.00000 0.00000 -0.00035 -0.00035 2.37408 D80 -0.29859 0.00000 0.00000 0.00000 0.00000 -0.29860 D81 1.78644 0.00000 0.00000 0.00003 0.00003 1.78647 D82 -2.37416 0.00000 0.00000 -0.00004 -0.00004 -2.37420 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003990 0.001800 NO RMS Displacement 0.000853 0.001200 YES Predicted change in Energy=-3.792005D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785005 -0.704947 1.528565 2 6 0 -1.106049 -1.365880 0.356785 3 6 0 -1.106409 1.366075 0.356241 4 6 0 -0.785190 0.705692 1.528259 5 1 0 -0.320959 -1.244529 2.349301 6 1 0 -0.321318 1.245747 2.348784 7 6 0 -2.114832 -0.778778 -0.608073 8 1 0 -1.945809 -1.172253 -1.618564 9 1 0 -3.110624 -1.139555 -0.319208 10 6 0 -2.114818 0.778328 -0.608602 11 1 0 -1.945381 1.171127 -1.619291 12 1 0 -3.110733 1.139314 -0.320415 13 1 0 -0.969553 2.444439 0.304187 14 1 0 -0.969024 -2.444247 0.305220 15 6 0 0.715711 0.691799 -0.870339 16 1 0 0.385208 1.343319 -1.667002 17 6 0 0.715586 -0.692089 -0.870100 18 1 0 0.385139 -1.343714 -1.666711 19 8 0 1.780914 -1.144181 -0.095010 20 8 0 1.780946 1.143986 -0.095248 21 6 0 2.579354 -0.000076 0.174142 22 1 0 3.469630 -0.000153 -0.479997 23 1 0 2.877593 0.000040 1.226520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383101 0.000000 3 C 2.401411 2.731956 0.000000 4 C 1.410639 2.401398 1.383081 0.000000 5 H 1.086322 2.145044 3.377051 2.166329 0.000000 6 H 2.166327 3.377049 2.145012 1.086324 2.490276 7 C 2.517759 1.514359 2.558752 2.921559 3.490124 8 H 3.386778 2.155155 3.323787 3.843984 4.288277 9 H 3.001942 2.127560 3.278916 3.496529 3.861889 10 C 2.921642 2.558753 1.514350 2.517808 4.007377 11 H 3.843842 3.323516 2.155134 3.386700 4.921774 12 H 3.497004 3.279231 2.127580 3.002294 4.537943 13 H 3.384050 3.813127 1.088259 2.134381 4.267511 14 H 2.134385 1.088260 3.813140 3.384042 2.457149 15 C 3.155596 3.009765 2.297665 2.829517 3.897451 16 H 3.971956 3.695852 2.513752 3.462093 4.829733 17 C 2.829404 2.297301 3.009919 3.155669 3.426975 18 H 3.462231 2.513695 3.695944 3.972098 4.078819 19 O 3.068038 2.930498 3.852485 3.555548 3.225306 20 O 3.555197 3.852078 2.930867 3.068050 4.012335 21 C 3.694619 3.934586 3.935019 3.694847 3.832987 22 H 4.757412 4.847912 4.848299 4.757604 4.891008 23 H 3.742039 4.300183 4.300663 3.742321 3.611139 6 7 8 9 10 6 H 0.000000 7 C 4.007293 0.000000 8 H 4.921946 1.097490 0.000000 9 H 4.537409 1.097818 1.745333 0.000000 10 C 3.490166 1.557106 2.203033 2.180287 0.000000 11 H 4.288213 2.203044 2.343380 2.896076 1.097493 12 H 3.862226 2.180285 2.895787 2.278869 1.097821 13 H 2.457122 3.540199 4.210761 4.221116 2.218275 14 H 4.267521 2.218281 2.504601 2.584296 3.540184 15 C 3.427104 3.200523 3.334399 4.277667 2.843921 16 H 4.078631 3.445987 3.429883 4.494670 2.773005 17 C 3.897639 2.843842 2.806025 3.891476 3.200264 18 H 4.829968 2.773034 2.337741 3.752039 3.445640 19 O 4.012887 3.946338 4.026223 4.896675 4.374533 20 O 3.225393 4.374597 4.644799 5.402978 3.946418 21 C 3.833411 4.822200 5.006485 5.823886 4.822224 22 H 4.891375 5.639935 5.656601 6.680107 5.639913 23 H 3.611688 5.375555 5.721362 6.288616 5.375645 11 12 13 14 15 11 H 0.000000 12 H 1.745318 0.000000 13 H 2.504662 2.584208 0.000000 14 H 4.210457 4.221404 4.888687 0.000000 15 C 2.805725 3.891575 2.700254 3.749007 0.000000 16 H 2.337429 3.751869 2.633140 4.479873 1.080918 17 C 3.333707 4.277488 3.749193 2.699879 1.383887 18 H 3.428993 4.494336 4.479925 2.633142 2.210610 19 O 4.644282 5.403088 4.539011 3.067982 2.259781 20 O 4.026035 4.896861 3.068545 4.538516 1.392826 21 C 5.006131 5.824078 4.311300 4.310700 2.245617 22 H 5.656167 6.680196 5.128091 5.127554 2.866223 23 H 5.721115 6.288958 4.650410 4.649709 3.090158 16 17 18 19 20 16 H 0.000000 17 C 2.210676 0.000000 18 H 2.687034 1.080925 0.000000 19 O 3.256810 1.392866 2.111455 0.000000 20 O 2.111451 2.259770 3.256751 2.288167 0.000000 21 C 3.163668 2.245652 3.163650 1.420889 1.420882 22 H 3.567570 2.866307 3.567567 2.075759 2.075750 23 H 4.048314 3.090167 4.048306 2.063586 2.063569 21 22 23 21 C 0.000000 22 H 1.104758 0.000000 23 H 1.093821 1.806296 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 -0.813309 -0.705066 1.466651 2 6 0 -1.101183 -1.365937 0.286250 3 6 0 -1.101660 1.366019 0.285872 4 6 0 -0.813554 0.705573 1.466432 5 1 0 -0.372542 -1.244680 2.300100 6 1 0 -0.373007 1.245596 2.299734 7 6 0 -2.082413 -0.778817 -0.706606 8 1 0 -1.884971 -1.172218 -1.711960 9 1 0 -3.085930 -1.139660 -0.445932 10 6 0 -2.082459 0.778288 -0.707034 11 1 0 -1.884637 1.171162 -1.712523 12 1 0 -3.086115 1.139209 -0.446994 13 1 0 -0.963445 2.444393 0.237764 14 1 0 -0.962707 -2.444294 0.238495 15 6 0 0.754324 0.691908 -0.888932 16 1 0 0.446364 1.343467 -1.694547 17 6 0 0.754259 -0.691979 -0.888787 18 1 0 0.446416 -1.343567 -1.694433 19 8 0 1.797351 -1.144073 -0.084022 20 8 0 1.797279 1.144095 -0.084111 21 6 0 2.587836 0.000052 0.207591 22 1 0 3.496187 0.000060 -0.421209 23 1 0 2.856310 0.000112 1.267952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546904 0.9995187 0.9277776 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2858145536 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000230 -0.000001 -0.000057 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508383901 A.U. after 7 cycles NFock= 7 Conv=0.50D-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 0.000000531 -0.000000815 -0.000004798 2 6 -0.000002540 0.000000806 0.000004730 3 6 0.000002073 0.000000400 -0.000003056 4 6 -0.000000446 -0.000000875 0.000002308 5 1 -0.000000935 -0.000000079 0.000000031 6 1 -0.000001093 -0.000000334 -0.000000319 7 6 0.000002360 -0.000000191 -0.000001204 8 1 0.000001178 0.000000135 -0.000000951 9 1 -0.000000071 -0.000000398 -0.000001836 10 6 -0.000001732 0.000001081 -0.000001004 11 1 0.000000836 0.000000210 -0.000001148 12 1 0.000000531 0.000000107 -0.000001781 13 1 -0.000001245 0.000000347 0.000001165 14 1 0.000000489 0.000000079 -0.000000490 15 6 0.000000234 -0.000003410 0.000004948 16 1 0.000002037 -0.000001266 -0.000000968 17 6 0.000013301 0.000001794 -0.000001996 18 1 -0.000001041 -0.000000559 0.000001575 19 8 -0.000008591 0.000005857 0.000002219 20 8 -0.000006593 0.000003811 0.000001448 21 6 -0.000001856 -0.000006279 -0.000003937 22 1 0.000003596 -0.000000318 0.000003605 23 1 -0.000001021 -0.000000101 0.000001460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013301 RMS 0.000002935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008843 RMS 0.000001297 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 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03887 0.00062 0.00169 0.00323 0.00446 Eigenvalues --- 0.01338 0.01433 0.01492 0.01595 0.02274 Eigenvalues --- 0.02387 0.02515 0.02769 0.03169 0.03461 Eigenvalues --- 0.03556 0.03983 0.04260 0.04626 0.05105 Eigenvalues --- 0.05131 0.05409 0.06911 0.07106 0.07359 Eigenvalues --- 0.07372 0.07834 0.08406 0.09105 0.09411 Eigenvalues --- 0.09534 0.10075 0.10479 0.10896 0.11677 Eigenvalues --- 0.11714 0.12583 0.14480 0.18508 0.18877 Eigenvalues --- 0.23101 0.25298 0.25719 0.25806 0.28473 Eigenvalues --- 0.29158 0.29736 0.30243 0.31293 0.31685 Eigenvalues --- 0.31831 0.32553 0.33720 0.35081 0.35083 Eigenvalues --- 0.35787 0.35866 0.37343 0.38577 0.38932 Eigenvalues --- 0.41331 0.41454 0.43656 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56388 0.56027 -0.17402 0.17330 0.15459 D72 R18 D1 D29 D13 1 -0.15361 -0.12390 0.11860 -0.11776 -0.11268 RFO step: Lambda0=6.944647288D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015264 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61368 0.00000 0.00000 -0.00002 -0.00002 2.61366 R2 2.66572 0.00000 0.00000 -0.00001 -0.00001 2.66572 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.86172 0.00000 0.00000 -0.00001 -0.00001 2.86172 R5 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R6 4.34127 0.00000 0.00000 0.00034 0.00034 4.34161 R7 2.61364 0.00000 0.00000 0.00002 0.00002 2.61367 R8 2.86171 0.00000 0.00000 0.00001 0.00001 2.86172 R9 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R10 4.34196 0.00000 0.00000 -0.00041 -0.00041 4.34155 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R13 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R14 2.94250 0.00000 0.00000 0.00000 0.00000 2.94251 R15 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R16 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R17 2.04264 0.00000 0.00000 0.00001 0.00001 2.04265 R18 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R19 2.63206 0.00000 0.00000 0.00003 0.00003 2.63209 R20 2.04265 0.00000 0.00000 -0.00001 -0.00001 2.04265 R21 2.63214 -0.00001 0.00000 -0.00006 -0.00006 2.63207 R22 2.68509 0.00000 0.00000 0.00000 0.00000 2.68509 R23 2.68508 0.00000 0.00000 0.00000 0.00000 2.68508 R24 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 R25 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 A1 2.06877 0.00000 0.00000 0.00002 0.00002 2.06880 A2 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09656 A3 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A4 2.10500 0.00000 0.00000 0.00006 0.00006 2.10505 A5 2.07651 0.00000 0.00000 0.00001 0.00001 2.07652 A6 1.69939 0.00000 0.00000 -0.00010 -0.00010 1.69929 A7 2.02400 0.00000 0.00000 0.00000 0.00000 2.02401 A8 1.64511 0.00000 0.00000 -0.00008 -0.00008 1.64502 A9 1.73705 0.00000 0.00000 0.00003 0.00003 1.73707 A10 2.10510 0.00000 0.00000 -0.00005 -0.00005 2.10505 A11 2.07654 0.00000 0.00000 -0.00002 -0.00002 2.07652 A12 1.69922 0.00000 0.00000 0.00009 0.00009 1.69931 A13 2.02401 0.00000 0.00000 0.00000 0.00000 2.02400 A14 1.64492 0.00000 0.00000 0.00010 0.00010 1.64503 A15 1.73709 0.00000 0.00000 -0.00001 -0.00001 1.73708 A16 2.06882 0.00000 0.00000 -0.00002 -0.00002 2.06879 A17 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A18 2.09654 0.00000 0.00000 0.00001 0.00001 2.09656 A19 1.92308 0.00000 0.00000 -0.00001 -0.00001 1.92307 A20 1.88513 0.00000 0.00000 0.00002 0.00002 1.88515 A21 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A22 1.83811 0.00000 0.00000 -0.00002 -0.00002 1.83809 A23 1.93714 0.00000 0.00000 0.00001 0.00001 1.93715 A24 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A25 1.96916 0.00000 0.00000 -0.00001 -0.00001 1.96915 A26 1.92306 0.00000 0.00000 0.00001 0.00001 1.92307 A27 1.88516 0.00000 0.00000 -0.00001 -0.00001 1.88515 A28 1.93716 0.00000 0.00000 -0.00001 -0.00001 1.93715 A29 1.90575 0.00000 0.00000 0.00001 0.00001 1.90575 A30 1.83808 0.00000 0.00000 0.00001 0.00001 1.83810 A31 1.54488 0.00000 0.00000 0.00016 0.00016 1.54505 A32 1.86847 0.00000 0.00000 0.00010 0.00010 1.86857 A33 1.78663 0.00000 0.00000 -0.00005 -0.00005 1.78658 A34 2.21786 0.00000 0.00000 -0.00008 -0.00008 2.21778 A35 2.03567 0.00000 0.00000 -0.00002 -0.00002 2.03564 A36 1.90141 0.00000 0.00000 -0.00002 -0.00002 1.90140 A37 1.86864 0.00000 0.00000 -0.00009 -0.00009 1.86855 A38 1.54516 0.00000 0.00000 -0.00013 -0.00013 1.54502 A39 1.78656 0.00000 0.00000 0.00000 0.00000 1.78656 A40 2.21773 0.00000 0.00000 0.00007 0.00007 2.21780 A41 1.90139 0.00000 0.00000 0.00002 0.00002 1.90141 A42 2.03561 0.00000 0.00000 0.00004 0.00004 2.03565 A43 1.84819 0.00000 0.00000 -0.00001 -0.00001 1.84818 A44 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 A45 1.87199 0.00000 0.00000 -0.00001 -0.00001 1.87199 A46 1.91837 0.00000 0.00000 0.00002 0.00002 1.91839 A47 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91296 A48 1.91837 0.00000 0.00000 0.00002 0.00002 1.91839 A49 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A50 1.92832 0.00000 0.00000 -0.00002 -0.00002 1.92830 D1 -0.58331 0.00000 0.00000 0.00012 0.00012 -0.58320 D2 2.98794 0.00000 0.00000 -0.00006 -0.00006 2.98788 D3 1.15170 0.00000 0.00000 -0.00003 -0.00003 1.15166 D4 2.80625 0.00000 0.00000 0.00008 0.00008 2.80633 D5 0.09431 0.00000 0.00000 -0.00010 -0.00010 0.09422 D6 -1.74193 0.00000 0.00000 -0.00007 -0.00007 -1.74200 D7 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D8 -2.89450 0.00000 0.00000 0.00001 0.00001 -2.89450 D9 2.89447 0.00000 0.00000 0.00001 0.00001 2.89448 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 2.72875 0.00000 0.00000 -0.00032 -0.00032 2.72843 D12 -1.55521 0.00000 0.00000 -0.00033 -0.00033 -1.55554 D13 0.55293 0.00000 0.00000 -0.00032 -0.00032 0.55261 D14 -0.83020 0.00000 0.00000 -0.00014 -0.00014 -0.83034 D15 1.16903 0.00000 0.00000 -0.00015 -0.00015 1.16888 D16 -3.00602 0.00000 0.00000 -0.00014 -0.00014 -3.00616 D17 0.96327 0.00000 0.00000 -0.00016 -0.00016 0.96311 D18 2.96249 0.00000 0.00000 -0.00017 -0.00017 2.96233 D19 -1.21255 0.00000 0.00000 -0.00016 -0.00016 -1.21271 D20 -0.99608 0.00000 0.00000 -0.00017 -0.00017 -0.99624 D21 3.04395 0.00000 0.00000 -0.00017 -0.00017 3.04378 D22 1.00255 0.00000 0.00000 -0.00018 -0.00018 1.00237 D23 1.12678 0.00000 0.00000 -0.00014 -0.00014 1.12663 D24 -1.11638 0.00000 0.00000 -0.00015 -0.00015 -1.11653 D25 3.12540 0.00000 0.00000 -0.00016 -0.00016 3.12524 D26 -3.11021 0.00000 0.00000 -0.00015 -0.00015 -3.11037 D27 0.92981 0.00000 0.00000 -0.00016 -0.00016 0.92966 D28 -1.11159 0.00000 0.00000 -0.00017 -0.00017 -1.11176 D29 0.58309 0.00000 0.00000 0.00012 0.00012 0.58321 D30 -2.80641 0.00000 0.00000 0.00009 0.00009 -2.80632 D31 -2.98782 0.00000 0.00000 -0.00007 -0.00007 -2.98789 D32 -0.09413 0.00000 0.00000 -0.00010 -0.00010 -0.09424 D33 -1.15162 0.00000 0.00000 -0.00004 -0.00004 -1.15166 D34 1.74207 0.00000 0.00000 -0.00007 -0.00007 1.74200 D35 -0.55230 0.00000 0.00000 -0.00032 -0.00032 -0.55262 D36 -2.72812 0.00000 0.00000 -0.00031 -0.00031 -2.72844 D37 1.55586 0.00000 0.00000 -0.00033 -0.00033 1.55554 D38 3.00631 0.00000 0.00000 -0.00013 -0.00013 3.00618 D39 0.83048 0.00000 0.00000 -0.00012 -0.00012 0.83036 D40 -1.16872 0.00000 0.00000 -0.00013 -0.00013 -1.16885 D41 1.21289 0.00000 0.00000 -0.00017 -0.00017 1.21272 D42 -0.96294 0.00000 0.00000 -0.00016 -0.00016 -0.96310 D43 -2.96214 0.00000 0.00000 -0.00017 -0.00017 -2.96231 D44 -3.04363 0.00000 0.00000 -0.00016 -0.00016 -3.04379 D45 0.99639 0.00000 0.00000 -0.00016 -0.00016 0.99624 D46 -1.00223 0.00000 0.00000 -0.00015 -0.00015 -1.00238 D47 1.11666 0.00000 0.00000 -0.00014 -0.00014 1.11652 D48 -1.12650 0.00000 0.00000 -0.00014 -0.00014 -1.12664 D49 -3.12512 0.00000 0.00000 -0.00013 -0.00013 -3.12525 D50 -0.92950 0.00000 0.00000 -0.00016 -0.00016 -0.92966 D51 3.11052 0.00000 0.00000 -0.00016 -0.00016 3.11036 D52 1.11190 0.00000 0.00000 -0.00015 -0.00015 1.11175 D53 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D54 2.16772 0.00000 0.00000 0.00039 0.00039 2.16811 D55 -2.09676 0.00000 0.00000 0.00041 0.00041 -2.09636 D56 -2.16851 0.00000 0.00000 0.00040 0.00040 -2.16811 D57 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D58 2.01830 0.00000 0.00000 0.00042 0.00042 2.01872 D59 2.09594 0.00000 0.00000 0.00042 0.00042 2.09636 D60 -2.01914 0.00000 0.00000 0.00042 0.00042 -2.01872 D61 -0.00044 0.00000 0.00000 0.00043 0.00043 0.00000 D62 -0.00018 0.00000 0.00000 0.00019 0.00019 0.00000 D63 1.77021 0.00000 0.00000 -0.00004 -0.00004 1.77017 D64 -1.92016 0.00000 0.00000 0.00022 0.00022 -1.91994 D65 -1.77013 0.00000 0.00000 -0.00007 -0.00007 -1.77020 D66 0.00026 0.00000 0.00000 -0.00029 -0.00029 -0.00003 D67 2.59308 0.00000 0.00000 -0.00004 -0.00004 2.59304 D68 1.91981 0.00000 0.00000 0.00016 0.00016 1.91997 D69 -2.59299 0.00000 0.00000 -0.00006 -0.00006 -2.59305 D70 -0.00017 0.00000 0.00000 0.00020 0.00020 0.00003 D71 2.15998 0.00000 0.00000 -0.00006 -0.00006 2.15992 D72 -2.47204 0.00000 0.00000 0.00009 0.00009 -2.47194 D73 0.18561 0.00000 0.00000 -0.00014 -0.00014 0.18547 D74 -2.15985 0.00000 0.00000 -0.00009 -0.00009 -2.15994 D75 -0.18533 0.00000 0.00000 -0.00018 -0.00018 -0.18552 D76 2.47190 0.00000 0.00000 0.00006 0.00006 2.47196 D77 0.29849 0.00000 0.00000 0.00010 0.00010 0.29859 D78 -1.78657 0.00000 0.00000 0.00006 0.00006 -1.78651 D79 2.37408 0.00000 0.00000 0.00009 0.00009 2.37417 D80 -0.29860 0.00000 0.00000 0.00002 0.00002 -0.29857 D81 1.78647 0.00000 0.00000 0.00006 0.00006 1.78653 D82 -2.37420 0.00000 0.00000 0.00005 0.00005 -2.37415 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000661 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-2.673395D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4106 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5144 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0883 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2973 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5144 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0883 -DE/DX = 0.0 ! ! R10 R(3,15) 2.2977 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0863 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0975 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0978 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5571 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0975 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0978 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0809 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3839 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3928 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0809 -DE/DX = 0.0 ! ! R21 R(17,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4209 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4209 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1048 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.532 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1246 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7968 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6075 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.9755 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3681 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.9669 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.2576 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.5254 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.6134 -DE/DX = 0.0 ! ! A11 A(4,3,13) 118.9769 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3582 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.9671 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.2471 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.528 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5344 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7964 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1232 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.1845 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.0099 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.824 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.316 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9902 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1916 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.8244 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.1833 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.0119 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.9909 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1913 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.3143 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.5153 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.0555 -DE/DX = 0.0 ! ! A33 A(3,15,20) 102.3665 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.0741 -DE/DX = 0.0 ! ! A35 A(16,15,20) 116.6351 -DE/DX = 0.0 ! ! A36 A(17,15,20) 108.943 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.0653 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.5309 -DE/DX = 0.0 ! ! A39 A(2,17,19) 102.3626 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.0665 -DE/DX = 0.0 ! ! A41 A(15,17,19) 108.9416 -DE/DX = 0.0 ! ! A42 A(18,17,19) 116.6317 -DE/DX = 0.0 ! ! A43 A(17,19,21) 105.8934 -DE/DX = 0.0 ! ! A44 A(15,20,21) 105.8936 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2574 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.9145 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.6059 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.9143 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.605 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.4845 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.4213 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.1965 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.9873 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 160.786 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.4038 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.8053 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.8428 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.8411 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0023 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.3458 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -89.107 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 31.6804 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.5667 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.9805 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.2321 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.1912 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.7384 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.4742 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.0711 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.4054 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) 57.4417 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5595 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -63.964 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) 179.0723 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2021 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.2744 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) -63.6893 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.4087 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -160.7955 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.1893 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.3935 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -65.9827 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 99.8131 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -31.6442 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.31 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 89.1444 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.2488 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.583 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -66.9626 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.4933 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.1725 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.7181 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.387 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.0892 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) -57.4233 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 63.98 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5438 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) -179.0563 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.2567 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2195 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) 63.7071 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.0223 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.2011 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.1358 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.2465 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0231 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 115.6401 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.0885 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -115.6881 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0249 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0104 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 101.4255 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) -110.0171 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -101.4209 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.015 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 148.5724 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) 109.9967 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -148.5673 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) -0.01 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 123.7577 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) -141.6373 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) 10.6346 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) -123.7505 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) -10.6188 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) 141.6294 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) 17.1023 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) -102.3631 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) 136.0249 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -17.1083 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) 102.3572 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) -136.0315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785005 -0.704947 1.528565 2 6 0 -1.106049 -1.365880 0.356785 3 6 0 -1.106409 1.366075 0.356241 4 6 0 -0.785190 0.705692 1.528259 5 1 0 -0.320959 -1.244529 2.349301 6 1 0 -0.321318 1.245747 2.348784 7 6 0 -2.114832 -0.778778 -0.608073 8 1 0 -1.945809 -1.172253 -1.618564 9 1 0 -3.110624 -1.139555 -0.319208 10 6 0 -2.114818 0.778328 -0.608602 11 1 0 -1.945381 1.171127 -1.619291 12 1 0 -3.110733 1.139314 -0.320415 13 1 0 -0.969553 2.444439 0.304187 14 1 0 -0.969024 -2.444247 0.305220 15 6 0 0.715711 0.691799 -0.870339 16 1 0 0.385208 1.343319 -1.667002 17 6 0 0.715586 -0.692089 -0.870100 18 1 0 0.385139 -1.343714 -1.666711 19 8 0 1.780914 -1.144181 -0.095010 20 8 0 1.780946 1.143986 -0.095248 21 6 0 2.579354 -0.000076 0.174142 22 1 0 3.469630 -0.000153 -0.479997 23 1 0 2.877593 0.000040 1.226520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383101 0.000000 3 C 2.401411 2.731956 0.000000 4 C 1.410639 2.401398 1.383081 0.000000 5 H 1.086322 2.145044 3.377051 2.166329 0.000000 6 H 2.166327 3.377049 2.145012 1.086324 2.490276 7 C 2.517759 1.514359 2.558752 2.921559 3.490124 8 H 3.386778 2.155155 3.323787 3.843984 4.288277 9 H 3.001942 2.127560 3.278916 3.496529 3.861889 10 C 2.921642 2.558753 1.514350 2.517808 4.007377 11 H 3.843842 3.323516 2.155134 3.386700 4.921774 12 H 3.497004 3.279231 2.127580 3.002294 4.537943 13 H 3.384050 3.813127 1.088259 2.134381 4.267511 14 H 2.134385 1.088260 3.813140 3.384042 2.457149 15 C 3.155596 3.009765 2.297665 2.829517 3.897451 16 H 3.971956 3.695852 2.513752 3.462093 4.829733 17 C 2.829404 2.297301 3.009919 3.155669 3.426975 18 H 3.462231 2.513695 3.695944 3.972098 4.078819 19 O 3.068038 2.930498 3.852485 3.555548 3.225306 20 O 3.555197 3.852078 2.930867 3.068050 4.012335 21 C 3.694619 3.934586 3.935019 3.694847 3.832987 22 H 4.757412 4.847912 4.848299 4.757604 4.891008 23 H 3.742039 4.300183 4.300663 3.742321 3.611139 6 7 8 9 10 6 H 0.000000 7 C 4.007293 0.000000 8 H 4.921946 1.097490 0.000000 9 H 4.537409 1.097818 1.745333 0.000000 10 C 3.490166 1.557106 2.203033 2.180287 0.000000 11 H 4.288213 2.203044 2.343380 2.896076 1.097493 12 H 3.862226 2.180285 2.895787 2.278869 1.097821 13 H 2.457122 3.540199 4.210761 4.221116 2.218275 14 H 4.267521 2.218281 2.504601 2.584296 3.540184 15 C 3.427104 3.200523 3.334399 4.277667 2.843921 16 H 4.078631 3.445987 3.429883 4.494670 2.773005 17 C 3.897639 2.843842 2.806025 3.891476 3.200264 18 H 4.829968 2.773034 2.337741 3.752039 3.445640 19 O 4.012887 3.946338 4.026223 4.896675 4.374533 20 O 3.225393 4.374597 4.644799 5.402978 3.946418 21 C 3.833411 4.822200 5.006485 5.823886 4.822224 22 H 4.891375 5.639935 5.656601 6.680107 5.639913 23 H 3.611688 5.375555 5.721362 6.288616 5.375645 11 12 13 14 15 11 H 0.000000 12 H 1.745318 0.000000 13 H 2.504662 2.584208 0.000000 14 H 4.210457 4.221404 4.888687 0.000000 15 C 2.805725 3.891575 2.700254 3.749007 0.000000 16 H 2.337429 3.751869 2.633140 4.479873 1.080918 17 C 3.333707 4.277488 3.749193 2.699879 1.383887 18 H 3.428993 4.494336 4.479925 2.633142 2.210610 19 O 4.644282 5.403088 4.539011 3.067982 2.259781 20 O 4.026035 4.896861 3.068545 4.538516 1.392826 21 C 5.006131 5.824078 4.311300 4.310700 2.245617 22 H 5.656167 6.680196 5.128091 5.127554 2.866223 23 H 5.721115 6.288958 4.650410 4.649709 3.090158 16 17 18 19 20 16 H 0.000000 17 C 2.210676 0.000000 18 H 2.687034 1.080925 0.000000 19 O 3.256810 1.392866 2.111455 0.000000 20 O 2.111451 2.259770 3.256751 2.288167 0.000000 21 C 3.163668 2.245652 3.163650 1.420889 1.420882 22 H 3.567570 2.866307 3.567567 2.075759 2.075750 23 H 4.048314 3.090167 4.048306 2.063586 2.063569 21 22 23 21 C 0.000000 22 H 1.104758 0.000000 23 H 1.093821 1.806296 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 -0.813309 -0.705066 1.466651 2 6 0 -1.101183 -1.365937 0.286250 3 6 0 -1.101660 1.366019 0.285872 4 6 0 -0.813554 0.705573 1.466432 5 1 0 -0.372542 -1.244680 2.300100 6 1 0 -0.373007 1.245596 2.299734 7 6 0 -2.082413 -0.778817 -0.706606 8 1 0 -1.884971 -1.172218 -1.711960 9 1 0 -3.085930 -1.139660 -0.445932 10 6 0 -2.082459 0.778288 -0.707034 11 1 0 -1.884637 1.171162 -1.712523 12 1 0 -3.086115 1.139209 -0.446994 13 1 0 -0.963445 2.444393 0.237764 14 1 0 -0.962707 -2.444294 0.238495 15 6 0 0.754324 0.691908 -0.888932 16 1 0 0.446364 1.343467 -1.694547 17 6 0 0.754259 -0.691979 -0.888787 18 1 0 0.446416 -1.343567 -1.694433 19 8 0 1.797351 -1.144073 -0.084022 20 8 0 1.797279 1.144095 -0.084111 21 6 0 2.587836 0.000052 0.207591 22 1 0 3.496187 0.000060 -0.421209 23 1 0 2.856310 0.000112 1.267952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546904 0.9995187 0.9277776 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16866 -19.16864 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10231 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32863 -0.32226 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19092 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08098 0.10833 0.11236 Alpha virt. eigenvalues -- 0.11972 0.13048 0.13363 0.14441 0.15433 Alpha virt. eigenvalues -- 0.16933 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21185 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60482 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67848 0.68525 0.71908 0.73180 0.73726 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80004 0.81203 0.82548 Alpha virt. eigenvalues -- 0.83238 0.83401 0.84291 0.84680 0.86687 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88586 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97253 1.00718 Alpha virt. eigenvalues -- 1.03543 1.05391 1.10861 1.10925 1.12781 Alpha virt. eigenvalues -- 1.13930 1.17505 1.18894 1.24360 1.26858 Alpha virt. eigenvalues -- 1.29162 1.29975 1.35118 1.35530 1.39204 Alpha virt. eigenvalues -- 1.41892 1.43948 1.46726 1.52499 1.53455 Alpha virt. eigenvalues -- 1.58712 1.61227 1.63178 1.67228 1.69165 Alpha virt. eigenvalues -- 1.69286 1.72602 1.75013 1.82864 1.84218 Alpha virt. eigenvalues -- 1.84839 1.87498 1.87889 1.89307 1.89464 Alpha virt. eigenvalues -- 1.92899 1.92917 1.94404 1.94933 1.96433 Alpha virt. eigenvalues -- 1.97910 2.00677 2.00979 2.04418 2.04460 Alpha virt. eigenvalues -- 2.05552 2.08376 2.10160 2.14051 2.17036 Alpha virt. eigenvalues -- 2.17830 2.24472 2.24963 2.26374 2.27700 Alpha virt. eigenvalues -- 2.29990 2.32020 2.33736 2.36658 2.37550 Alpha virt. eigenvalues -- 2.38344 2.41930 2.42924 2.45240 2.45487 Alpha virt. eigenvalues -- 2.47735 2.48473 2.49922 2.53074 2.54298 Alpha virt. eigenvalues -- 2.55438 2.55599 2.58407 2.59134 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62667 2.65629 2.70683 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74497 2.76872 2.77476 2.77827 Alpha virt. eigenvalues -- 2.78801 2.85034 2.86850 2.89115 2.92683 Alpha virt. eigenvalues -- 2.96295 2.98240 3.05993 3.08744 3.13858 Alpha virt. eigenvalues -- 3.23253 3.24278 3.25492 3.27215 3.28326 Alpha virt. eigenvalues -- 3.33202 3.35736 3.40857 3.41618 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64618 3.76095 4.06089 4.19340 Alpha virt. eigenvalues -- 4.25301 4.38481 4.40766 4.48631 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69347 4.78008 5.04296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818212 0.559856 -0.045034 0.515918 0.376926 -0.048278 2 C 0.559856 4.967521 -0.024130 -0.045031 -0.047154 0.005745 3 C -0.045034 -0.024130 4.967453 0.559909 0.005745 -0.047154 4 C 0.515918 -0.045031 0.559909 4.818096 -0.048274 0.376924 5 H 0.376926 -0.047154 0.005745 -0.048274 0.643523 -0.007616 6 H -0.048278 0.005745 -0.047154 0.376924 -0.007616 0.643530 7 C -0.029266 0.370063 -0.037166 -0.028524 0.005447 -0.000059 8 H 0.003702 -0.037314 0.001762 0.000902 -0.000195 0.000016 9 H -0.005957 -0.035074 0.002361 0.001869 -0.000057 -0.000002 10 C -0.028531 -0.037158 0.370095 -0.029270 -0.000059 0.005447 11 H 0.000902 0.001758 -0.037321 0.003700 0.000016 -0.000195 12 H 0.001867 0.002366 -0.035075 -0.005950 -0.000001 -0.000057 13 H 0.007073 0.000183 0.372388 -0.037073 -0.000153 -0.008520 14 H -0.037075 0.372389 0.000183 0.007073 -0.008519 -0.000153 15 C -0.027210 -0.006196 0.111959 -0.014371 0.000268 -0.000074 16 H 0.001155 0.001523 -0.024664 -0.000236 0.000012 -0.000106 17 C -0.014392 0.111994 -0.006191 -0.027193 -0.000075 0.000268 18 H -0.000233 -0.024675 0.001523 0.001154 -0.000106 0.000012 19 O 0.001434 -0.020557 -0.000026 0.002487 0.000501 -0.000014 20 O 0.002493 -0.000028 -0.020541 0.001434 -0.000014 0.000500 21 C 0.002104 0.001017 0.001016 0.002101 0.000110 0.000110 22 H 0.000171 -0.000104 -0.000104 0.000171 0.000002 0.000002 23 H -0.000030 0.000222 0.000222 -0.000030 0.000092 0.000092 7 8 9 10 11 12 1 C -0.029266 0.003702 -0.005957 -0.028531 0.000902 0.001867 2 C 0.370063 -0.037314 -0.035074 -0.037158 0.001758 0.002366 3 C -0.037166 0.001762 0.002361 0.370095 -0.037321 -0.035075 4 C -0.028524 0.000902 0.001869 -0.029270 0.003700 -0.005950 5 H 0.005447 -0.000195 -0.000057 -0.000059 0.000016 -0.000001 6 H -0.000059 0.000016 -0.000002 0.005447 -0.000195 -0.000057 7 C 4.967749 0.365187 0.378315 0.332937 -0.029228 -0.035256 8 H 0.365187 0.660560 -0.043605 -0.029231 -0.012933 0.004888 9 H 0.378315 -0.043605 0.635973 -0.035255 0.004891 -0.012370 10 C 0.332937 -0.029231 -0.035255 4.967722 0.365181 0.378315 11 H -0.029228 -0.012933 0.004891 0.365181 0.660583 -0.043612 12 H -0.035256 0.004888 -0.012370 0.378315 -0.043612 0.635984 13 H 0.005274 -0.000169 -0.000116 -0.051646 -0.001710 -0.000864 14 H -0.051642 -0.001713 -0.000862 0.005274 -0.000169 -0.000116 15 C -0.008332 0.000505 0.000406 -0.016293 -0.005769 0.002052 16 H 0.000207 -0.000488 0.000013 -0.002770 0.007397 -0.000262 17 C -0.016321 -0.005762 0.002053 -0.008327 0.000505 0.000407 18 H -0.002764 0.007393 -0.000262 0.000205 -0.000489 0.000013 19 O 0.000340 0.000146 -0.000026 0.000181 -0.000005 -0.000001 20 O 0.000182 -0.000005 -0.000001 0.000339 0.000147 -0.000026 21 C 0.000009 -0.000011 0.000000 0.000009 -0.000011 0.000000 22 H 0.000004 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.007073 -0.037075 -0.027210 0.001155 -0.014392 -0.000233 2 C 0.000183 0.372389 -0.006196 0.001523 0.111994 -0.024675 3 C 0.372388 0.000183 0.111959 -0.024664 -0.006191 0.001523 4 C -0.037073 0.007073 -0.014371 -0.000236 -0.027193 0.001154 5 H -0.000153 -0.008519 0.000268 0.000012 -0.000075 -0.000106 6 H -0.008520 -0.000153 -0.000074 -0.000106 0.000268 0.000012 7 C 0.005274 -0.051642 -0.008332 0.000207 -0.016321 -0.002764 8 H -0.000169 -0.001713 0.000505 -0.000488 -0.005762 0.007393 9 H -0.000116 -0.000862 0.000406 0.000013 0.002053 -0.000262 10 C -0.051646 0.005274 -0.016293 -0.002770 -0.008327 0.000205 11 H -0.001710 -0.000169 -0.005769 0.007397 0.000505 -0.000489 12 H -0.000864 -0.000116 0.002052 -0.000262 0.000407 0.000013 13 H 0.641153 -0.000004 -0.008891 -0.000275 0.001023 -0.000047 14 H -0.000004 0.641147 0.001024 -0.000047 -0.008898 -0.000277 15 C -0.008891 0.001024 4.863834 0.375799 0.509247 -0.044829 16 H -0.000275 -0.000047 0.375799 0.596127 -0.044834 -0.000350 17 C 0.001023 -0.008898 0.509247 -0.044834 4.863877 0.375790 18 H -0.000047 -0.000277 -0.044829 -0.000350 0.375790 0.596152 19 O -0.000014 0.000674 -0.041707 0.002105 0.229501 -0.033543 20 O 0.000674 -0.000014 0.229512 -0.033540 -0.041710 0.002105 21 C -0.000070 -0.000071 -0.060593 0.005298 -0.060598 0.005298 22 H 0.000000 0.000000 0.004741 0.000717 0.004743 0.000718 23 H 0.000004 0.000004 0.004915 -0.000319 0.004912 -0.000319 19 20 21 22 23 1 C 0.001434 0.002493 0.002104 0.000171 -0.000030 2 C -0.020557 -0.000028 0.001017 -0.000104 0.000222 3 C -0.000026 -0.020541 0.001016 -0.000104 0.000222 4 C 0.002487 0.001434 0.002101 0.000171 -0.000030 5 H 0.000501 -0.000014 0.000110 0.000002 0.000092 6 H -0.000014 0.000500 0.000110 0.000002 0.000092 7 C 0.000340 0.000182 0.000009 0.000004 -0.000003 8 H 0.000146 -0.000005 -0.000011 0.000001 -0.000001 9 H -0.000026 -0.000001 0.000000 0.000000 0.000000 10 C 0.000181 0.000339 0.000009 0.000003 -0.000003 11 H -0.000005 0.000147 -0.000011 0.000001 -0.000001 12 H -0.000001 -0.000026 0.000000 0.000000 0.000000 13 H -0.000014 0.000674 -0.000070 0.000000 0.000004 14 H 0.000674 -0.000014 -0.000071 0.000000 0.000004 15 C -0.041707 0.229512 -0.060593 0.004741 0.004915 16 H 0.002105 -0.033540 0.005298 0.000717 -0.000319 17 C 0.229501 -0.041710 -0.060598 0.004743 0.004912 18 H -0.033543 0.002105 0.005298 0.000718 -0.000319 19 O 8.217385 -0.045893 0.265487 -0.049997 -0.033612 20 O -0.045893 8.217323 0.265484 -0.049994 -0.033611 21 C 0.265487 0.265484 4.533643 0.354455 0.379870 22 H -0.049997 -0.049994 0.354455 0.717087 -0.069607 23 H -0.033612 -0.033611 0.379870 -0.069607 0.635443 Mulliken charges: 1 1 C -0.055807 2 C -0.117217 3 C -0.117210 4 C -0.055787 5 H 0.079582 6 H 0.079581 7 C -0.187154 8 H 0.086364 9 H 0.107704 10 C -0.187169 11 H 0.086361 12 H 0.107697 13 H 0.081781 14 H 0.081791 15 C 0.130003 16 H 0.117537 17 C 0.129980 18 H 0.117530 19 O -0.494846 20 O -0.494816 21 C 0.305343 22 H 0.086990 23 H 0.111761 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023775 2 C -0.035426 3 C -0.035429 4 C 0.023795 7 C 0.006914 10 C 0.006889 15 C 0.247540 17 C 0.247510 19 O -0.494846 20 O -0.494816 21 C 0.504094 Electronic spatial extent (au): = 1484.5309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1345 Y= 0.0001 Z= -1.0822 Tot= 1.0905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4516 YY= -66.3479 ZZ= -62.1797 XY= 0.0006 XZ= 2.8325 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5415 YY= -2.3548 ZZ= 1.8134 XY= 0.0006 XZ= 2.8325 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8739 YYY= 0.0008 ZZZ= -0.9555 XYY= -4.1262 XXY= 0.0015 XXZ= 0.4503 XZZ= 10.9232 YZZ= 0.0013 YYZ= -2.7882 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8448 YYYY= -453.9230 ZZZZ= -375.3099 XXXY= 0.0069 XXXZ= 18.8814 YYYX= -0.0021 YYYZ= 0.0001 ZZZX= 10.4143 ZZZY= 0.0024 XXYY= -281.2534 XXZZ= -254.8947 YYZZ= -134.6247 XXYZ= -0.0020 YYXZ= 1.2667 ZZXY= 0.0001 N-N= 6.492858145536D+02 E-N=-2.463728150537D+03 KE= 4.958946229947D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RB3LYP|6-31G(d,p)|C9H12O2|XS3015|22 -Jan-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=conn ectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.785004 7237,-0.7049471496,1.5285645797|C,-1.1060486469,-1.3658803965,0.356784 8806|C,-1.1064088276,1.3660750807,0.3562407318|C,-0.7851902913,0.70569 21741,1.5282586573|H,-0.3209591853,-1.2445286651,2.349300971|H,-0.3213 17572,1.2457471395,2.348784075|C,-2.1148319948,-0.7787776556,-0.608072 7877|H,-1.9458092619,-1.1722530722,-1.6185643598|H,-3.1106239372,-1.13 95548991,-0.319208189|C,-2.1148176074,0.7783278861,-0.6086022245|H,-1. 9453810955,1.1711268985,-1.6192908554|H,-3.1107328175,1.1393139905,-0. 3204150452|H,-0.969552983,2.4444393269,0.3041866258|H,-0.9690238417,-2 .4442473366,0.3052197234|C,0.715710865,0.6917985029,-0.8703388032|H,0. 3852084473,1.3433194767,-1.6670015084|C,0.7155856034,-0.6920889127,-0. 8701001182|H,0.3851385029,-1.3437141875,-1.6667106736|O,1.7809135558,- 1.1441811092,-0.095010228|O,1.7809459814,1.1439863596,-0.0952483725|C, 2.57935363,-0.000076408,0.174142309|H,3.469629645,-0.0001529566,-0.479 9968947|H,2.877592555,0.0000399132,1.2265195068||Version=EM64W-G09RevD .01|State=1-A|HF=-500.5083839|RMSD=5.038e-009|RMSF=2.935e-006|Dipole=- 0.0648958,0.0000247,-0.4241166|Quadrupole=0.5219182,-1.7507573,1.22883 91,0.0004772,2.1291993,0.0001891|PG=C01 [X(C9H12O2)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 42 minutes 27.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 19:21:20 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7850047237,-0.7049471496,1.5285645797 C,0,-1.1060486469,-1.3658803965,0.3567848806 C,0,-1.1064088276,1.3660750807,0.3562407318 C,0,-0.7851902913,0.7056921741,1.5282586573 H,0,-0.3209591853,-1.2445286651,2.349300971 H,0,-0.321317572,1.2457471395,2.348784075 C,0,-2.1148319948,-0.7787776556,-0.6080727877 H,0,-1.9458092619,-1.1722530722,-1.6185643598 H,0,-3.1106239372,-1.1395548991,-0.319208189 C,0,-2.1148176074,0.7783278861,-0.6086022245 H,0,-1.9453810955,1.1711268985,-1.6192908554 H,0,-3.1107328175,1.1393139905,-0.3204150452 H,0,-0.969552983,2.4444393269,0.3041866258 H,0,-0.9690238417,-2.4442473366,0.3052197234 C,0,0.715710865,0.6917985029,-0.8703388032 H,0,0.3852084473,1.3433194767,-1.6670015084 C,0,0.7155856034,-0.6920889127,-0.8701001182 H,0,0.3851385029,-1.3437141875,-1.6667106736 O,0,1.7809135558,-1.1441811092,-0.095010228 O,0,1.7809459814,1.1439863596,-0.0952483725 C,0,2.57935363,-0.000076408,0.174142309 H,0,3.469629645,-0.0001529566,-0.4799968947 H,0,2.877592555,0.0000399132,1.2265195068 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4106 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5144 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2973 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5144 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0883 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2977 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0975 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5571 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0975 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0978 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0809 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3839 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3928 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0809 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4209 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4209 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1048 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.532 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1246 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7968 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.6075 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 118.9755 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.3681 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.9669 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 94.2576 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 99.5254 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.6134 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 118.9769 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.3582 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.9671 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 94.2471 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 99.528 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5344 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7964 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1232 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.1845 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.0099 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.824 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.316 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.9902 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.1916 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.8244 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.1833 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 108.0119 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.9909 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.1913 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.3143 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 88.5153 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.0555 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 102.3665 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 127.0741 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 116.6351 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 108.943 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.0653 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 88.5309 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 102.3626 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 127.0665 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 108.9416 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 116.6317 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 105.8934 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 105.8936 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2574 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.9145 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.6059 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.9143 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.605 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.4845 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -33.4213 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 171.1965 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.9873 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 160.786 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 5.4038 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -99.8053 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0006 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -165.8428 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.8411 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0023 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 156.3458 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -89.107 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 31.6804 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -47.5667 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 66.9805 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -172.2321 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 55.1912 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 169.7384 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -69.4742 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.0711 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 174.4054 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) 57.4417 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 64.5595 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -63.964 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) 179.0723 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.2021 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 53.2744 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) -63.6893 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 33.4087 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -160.7955 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -171.1893 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -5.3935 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.9827 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 99.8131 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -31.6442 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -156.31 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 89.1444 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 172.2488 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 47.583 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -66.9626 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 69.4933 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -55.1725 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -169.7181 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -174.387 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.0892 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) -57.4233 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 63.98 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -64.5438 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,20) -179.0563 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -53.2567 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.2195 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,20) 63.7071 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -0.0223 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.2011 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.1358 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.2465 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0231 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 115.6401 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.0885 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -115.6881 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0249 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0104 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 101.4255 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) -110.0171 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -101.4209 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.015 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) 148.5724 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) 109.9967 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) -148.5673 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) -0.01 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) 123.7577 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) -141.6373 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) 10.6346 calculate D2E/DX2 analytically ! ! D74 D(2,17,19,21) -123.7505 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) -10.6188 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) 141.6294 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) 17.1023 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) -102.3631 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) 136.0249 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) -17.1083 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) 102.3572 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) -136.0315 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785005 -0.704947 1.528565 2 6 0 -1.106049 -1.365880 0.356785 3 6 0 -1.106409 1.366075 0.356241 4 6 0 -0.785190 0.705692 1.528259 5 1 0 -0.320959 -1.244529 2.349301 6 1 0 -0.321318 1.245747 2.348784 7 6 0 -2.114832 -0.778778 -0.608073 8 1 0 -1.945809 -1.172253 -1.618564 9 1 0 -3.110624 -1.139555 -0.319208 10 6 0 -2.114818 0.778328 -0.608602 11 1 0 -1.945381 1.171127 -1.619291 12 1 0 -3.110733 1.139314 -0.320415 13 1 0 -0.969553 2.444439 0.304187 14 1 0 -0.969024 -2.444247 0.305220 15 6 0 0.715711 0.691799 -0.870339 16 1 0 0.385208 1.343319 -1.667002 17 6 0 0.715586 -0.692089 -0.870100 18 1 0 0.385139 -1.343714 -1.666711 19 8 0 1.780914 -1.144181 -0.095010 20 8 0 1.780946 1.143986 -0.095248 21 6 0 2.579354 -0.000076 0.174142 22 1 0 3.469630 -0.000153 -0.479997 23 1 0 2.877593 0.000040 1.226520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383101 0.000000 3 C 2.401411 2.731956 0.000000 4 C 1.410639 2.401398 1.383081 0.000000 5 H 1.086322 2.145044 3.377051 2.166329 0.000000 6 H 2.166327 3.377049 2.145012 1.086324 2.490276 7 C 2.517759 1.514359 2.558752 2.921559 3.490124 8 H 3.386778 2.155155 3.323787 3.843984 4.288277 9 H 3.001942 2.127560 3.278916 3.496529 3.861889 10 C 2.921642 2.558753 1.514350 2.517808 4.007377 11 H 3.843842 3.323516 2.155134 3.386700 4.921774 12 H 3.497004 3.279231 2.127580 3.002294 4.537943 13 H 3.384050 3.813127 1.088259 2.134381 4.267511 14 H 2.134385 1.088260 3.813140 3.384042 2.457149 15 C 3.155596 3.009765 2.297665 2.829517 3.897451 16 H 3.971956 3.695852 2.513752 3.462093 4.829733 17 C 2.829404 2.297301 3.009919 3.155669 3.426975 18 H 3.462231 2.513695 3.695944 3.972098 4.078819 19 O 3.068038 2.930498 3.852485 3.555548 3.225306 20 O 3.555197 3.852078 2.930867 3.068050 4.012335 21 C 3.694619 3.934586 3.935019 3.694847 3.832987 22 H 4.757412 4.847912 4.848299 4.757604 4.891008 23 H 3.742039 4.300183 4.300663 3.742321 3.611139 6 7 8 9 10 6 H 0.000000 7 C 4.007293 0.000000 8 H 4.921946 1.097490 0.000000 9 H 4.537409 1.097818 1.745333 0.000000 10 C 3.490166 1.557106 2.203033 2.180287 0.000000 11 H 4.288213 2.203044 2.343380 2.896076 1.097493 12 H 3.862226 2.180285 2.895787 2.278869 1.097821 13 H 2.457122 3.540199 4.210761 4.221116 2.218275 14 H 4.267521 2.218281 2.504601 2.584296 3.540184 15 C 3.427104 3.200523 3.334399 4.277667 2.843921 16 H 4.078631 3.445987 3.429883 4.494670 2.773005 17 C 3.897639 2.843842 2.806025 3.891476 3.200264 18 H 4.829968 2.773034 2.337741 3.752039 3.445640 19 O 4.012887 3.946338 4.026223 4.896675 4.374533 20 O 3.225393 4.374597 4.644799 5.402978 3.946418 21 C 3.833411 4.822200 5.006485 5.823886 4.822224 22 H 4.891375 5.639935 5.656601 6.680107 5.639913 23 H 3.611688 5.375555 5.721362 6.288616 5.375645 11 12 13 14 15 11 H 0.000000 12 H 1.745318 0.000000 13 H 2.504662 2.584208 0.000000 14 H 4.210457 4.221404 4.888687 0.000000 15 C 2.805725 3.891575 2.700254 3.749007 0.000000 16 H 2.337429 3.751869 2.633140 4.479873 1.080918 17 C 3.333707 4.277488 3.749193 2.699879 1.383887 18 H 3.428993 4.494336 4.479925 2.633142 2.210610 19 O 4.644282 5.403088 4.539011 3.067982 2.259781 20 O 4.026035 4.896861 3.068545 4.538516 1.392826 21 C 5.006131 5.824078 4.311300 4.310700 2.245617 22 H 5.656167 6.680196 5.128091 5.127554 2.866223 23 H 5.721115 6.288958 4.650410 4.649709 3.090158 16 17 18 19 20 16 H 0.000000 17 C 2.210676 0.000000 18 H 2.687034 1.080925 0.000000 19 O 3.256810 1.392866 2.111455 0.000000 20 O 2.111451 2.259770 3.256751 2.288167 0.000000 21 C 3.163668 2.245652 3.163650 1.420889 1.420882 22 H 3.567570 2.866307 3.567567 2.075759 2.075750 23 H 4.048314 3.090167 4.048306 2.063586 2.063569 21 22 23 21 C 0.000000 22 H 1.104758 0.000000 23 H 1.093821 1.806296 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 -0.813309 -0.705066 1.466651 2 6 0 -1.101183 -1.365937 0.286250 3 6 0 -1.101660 1.366019 0.285872 4 6 0 -0.813554 0.705573 1.466432 5 1 0 -0.372542 -1.244680 2.300100 6 1 0 -0.373007 1.245596 2.299734 7 6 0 -2.082413 -0.778817 -0.706606 8 1 0 -1.884971 -1.172218 -1.711960 9 1 0 -3.085930 -1.139660 -0.445932 10 6 0 -2.082459 0.778288 -0.707034 11 1 0 -1.884637 1.171162 -1.712523 12 1 0 -3.086115 1.139209 -0.446994 13 1 0 -0.963445 2.444393 0.237764 14 1 0 -0.962707 -2.444294 0.238495 15 6 0 0.754324 0.691908 -0.888932 16 1 0 0.446364 1.343467 -1.694547 17 6 0 0.754259 -0.691979 -0.888787 18 1 0 0.446416 -1.343567 -1.694433 19 8 0 1.797351 -1.144073 -0.084022 20 8 0 1.797279 1.144095 -0.084111 21 6 0 2.587836 0.000052 0.207591 22 1 0 3.496187 0.000060 -0.421209 23 1 0 2.856310 0.000112 1.267952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546904 0.9995187 0.9277776 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2858145536 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze.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=329173426. 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) = -500.508383901 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D+01 9.38D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.06D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-06 1.32D-04. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.23D-10 3.49D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.70D-13 1.03D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16866 -19.16864 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10231 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32863 -0.32226 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19092 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08098 0.10833 0.11236 Alpha virt. eigenvalues -- 0.11972 0.13048 0.13363 0.14441 0.15433 Alpha virt. eigenvalues -- 0.16933 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21185 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60482 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67848 0.68525 0.71908 0.73180 0.73726 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80004 0.81203 0.82548 Alpha virt. eigenvalues -- 0.83238 0.83401 0.84291 0.84680 0.86687 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88586 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97253 1.00718 Alpha virt. eigenvalues -- 1.03543 1.05391 1.10861 1.10925 1.12781 Alpha virt. eigenvalues -- 1.13930 1.17505 1.18894 1.24360 1.26858 Alpha virt. eigenvalues -- 1.29162 1.29975 1.35118 1.35530 1.39204 Alpha virt. eigenvalues -- 1.41892 1.43948 1.46726 1.52499 1.53455 Alpha virt. eigenvalues -- 1.58712 1.61227 1.63178 1.67228 1.69165 Alpha virt. eigenvalues -- 1.69286 1.72602 1.75013 1.82864 1.84218 Alpha virt. eigenvalues -- 1.84839 1.87498 1.87889 1.89307 1.89464 Alpha virt. eigenvalues -- 1.92899 1.92917 1.94404 1.94933 1.96433 Alpha virt. eigenvalues -- 1.97910 2.00677 2.00979 2.04418 2.04460 Alpha virt. eigenvalues -- 2.05552 2.08376 2.10160 2.14051 2.17036 Alpha virt. eigenvalues -- 2.17830 2.24472 2.24963 2.26374 2.27700 Alpha virt. eigenvalues -- 2.29990 2.32020 2.33736 2.36658 2.37550 Alpha virt. eigenvalues -- 2.38344 2.41930 2.42924 2.45240 2.45487 Alpha virt. eigenvalues -- 2.47735 2.48473 2.49922 2.53074 2.54298 Alpha virt. eigenvalues -- 2.55438 2.55599 2.58407 2.59134 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62667 2.65629 2.70683 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74497 2.76872 2.77476 2.77827 Alpha virt. eigenvalues -- 2.78801 2.85034 2.86850 2.89115 2.92683 Alpha virt. eigenvalues -- 2.96295 2.98240 3.05993 3.08744 3.13858 Alpha virt. eigenvalues -- 3.23253 3.24278 3.25492 3.27215 3.28326 Alpha virt. eigenvalues -- 3.33202 3.35736 3.40857 3.41618 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64618 3.76095 4.06089 4.19340 Alpha virt. eigenvalues -- 4.25301 4.38481 4.40766 4.48631 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69347 4.78008 5.04296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818212 0.559856 -0.045034 0.515918 0.376926 -0.048278 2 C 0.559856 4.967521 -0.024130 -0.045031 -0.047154 0.005745 3 C -0.045034 -0.024130 4.967452 0.559909 0.005745 -0.047154 4 C 0.515918 -0.045031 0.559909 4.818097 -0.048274 0.376924 5 H 0.376926 -0.047154 0.005745 -0.048274 0.643523 -0.007616 6 H -0.048278 0.005745 -0.047154 0.376924 -0.007616 0.643530 7 C -0.029266 0.370063 -0.037166 -0.028524 0.005447 -0.000059 8 H 0.003702 -0.037314 0.001762 0.000902 -0.000195 0.000016 9 H -0.005957 -0.035074 0.002361 0.001869 -0.000057 -0.000002 10 C -0.028531 -0.037158 0.370095 -0.029270 -0.000059 0.005447 11 H 0.000902 0.001758 -0.037321 0.003700 0.000016 -0.000195 12 H 0.001867 0.002366 -0.035075 -0.005950 -0.000001 -0.000057 13 H 0.007073 0.000183 0.372388 -0.037073 -0.000153 -0.008520 14 H -0.037075 0.372389 0.000183 0.007073 -0.008519 -0.000153 15 C -0.027210 -0.006196 0.111959 -0.014371 0.000268 -0.000074 16 H 0.001155 0.001523 -0.024664 -0.000236 0.000012 -0.000106 17 C -0.014392 0.111994 -0.006191 -0.027193 -0.000075 0.000268 18 H -0.000233 -0.024675 0.001523 0.001154 -0.000106 0.000012 19 O 0.001434 -0.020557 -0.000026 0.002487 0.000501 -0.000014 20 O 0.002493 -0.000028 -0.020541 0.001434 -0.000014 0.000500 21 C 0.002104 0.001017 0.001016 0.002101 0.000110 0.000110 22 H 0.000171 -0.000104 -0.000104 0.000171 0.000002 0.000002 23 H -0.000030 0.000222 0.000222 -0.000030 0.000092 0.000092 7 8 9 10 11 12 1 C -0.029266 0.003702 -0.005957 -0.028531 0.000902 0.001867 2 C 0.370063 -0.037314 -0.035074 -0.037158 0.001758 0.002366 3 C -0.037166 0.001762 0.002361 0.370095 -0.037321 -0.035075 4 C -0.028524 0.000902 0.001869 -0.029270 0.003700 -0.005950 5 H 0.005447 -0.000195 -0.000057 -0.000059 0.000016 -0.000001 6 H -0.000059 0.000016 -0.000002 0.005447 -0.000195 -0.000057 7 C 4.967749 0.365187 0.378315 0.332937 -0.029228 -0.035256 8 H 0.365187 0.660560 -0.043605 -0.029231 -0.012933 0.004888 9 H 0.378315 -0.043605 0.635973 -0.035255 0.004891 -0.012370 10 C 0.332937 -0.029231 -0.035255 4.967722 0.365181 0.378315 11 H -0.029228 -0.012933 0.004891 0.365181 0.660583 -0.043612 12 H -0.035256 0.004888 -0.012370 0.378315 -0.043612 0.635984 13 H 0.005274 -0.000169 -0.000116 -0.051646 -0.001710 -0.000864 14 H -0.051642 -0.001713 -0.000862 0.005274 -0.000169 -0.000116 15 C -0.008332 0.000505 0.000406 -0.016293 -0.005769 0.002052 16 H 0.000207 -0.000488 0.000013 -0.002770 0.007397 -0.000262 17 C -0.016321 -0.005762 0.002053 -0.008327 0.000505 0.000407 18 H -0.002764 0.007393 -0.000262 0.000205 -0.000489 0.000013 19 O 0.000340 0.000146 -0.000026 0.000181 -0.000005 -0.000001 20 O 0.000182 -0.000005 -0.000001 0.000339 0.000147 -0.000026 21 C 0.000009 -0.000011 0.000000 0.000009 -0.000011 0.000000 22 H 0.000004 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.007073 -0.037075 -0.027210 0.001155 -0.014392 -0.000233 2 C 0.000183 0.372389 -0.006196 0.001523 0.111994 -0.024675 3 C 0.372388 0.000183 0.111959 -0.024664 -0.006191 0.001523 4 C -0.037073 0.007073 -0.014371 -0.000236 -0.027193 0.001154 5 H -0.000153 -0.008519 0.000268 0.000012 -0.000075 -0.000106 6 H -0.008520 -0.000153 -0.000074 -0.000106 0.000268 0.000012 7 C 0.005274 -0.051642 -0.008332 0.000207 -0.016321 -0.002764 8 H -0.000169 -0.001713 0.000505 -0.000488 -0.005762 0.007393 9 H -0.000116 -0.000862 0.000406 0.000013 0.002053 -0.000262 10 C -0.051646 0.005274 -0.016293 -0.002770 -0.008327 0.000205 11 H -0.001710 -0.000169 -0.005769 0.007397 0.000505 -0.000489 12 H -0.000864 -0.000116 0.002052 -0.000262 0.000407 0.000013 13 H 0.641153 -0.000004 -0.008891 -0.000275 0.001023 -0.000047 14 H -0.000004 0.641147 0.001024 -0.000047 -0.008898 -0.000277 15 C -0.008891 0.001024 4.863835 0.375799 0.509247 -0.044829 16 H -0.000275 -0.000047 0.375799 0.596127 -0.044834 -0.000350 17 C 0.001023 -0.008898 0.509247 -0.044834 4.863876 0.375790 18 H -0.000047 -0.000277 -0.044829 -0.000350 0.375790 0.596152 19 O -0.000014 0.000674 -0.041707 0.002105 0.229501 -0.033543 20 O 0.000674 -0.000014 0.229512 -0.033540 -0.041710 0.002105 21 C -0.000070 -0.000071 -0.060593 0.005298 -0.060597 0.005298 22 H 0.000000 0.000000 0.004741 0.000717 0.004743 0.000718 23 H 0.000004 0.000004 0.004915 -0.000319 0.004912 -0.000319 19 20 21 22 23 1 C 0.001434 0.002493 0.002104 0.000171 -0.000030 2 C -0.020557 -0.000028 0.001017 -0.000104 0.000222 3 C -0.000026 -0.020541 0.001016 -0.000104 0.000222 4 C 0.002487 0.001434 0.002101 0.000171 -0.000030 5 H 0.000501 -0.000014 0.000110 0.000002 0.000092 6 H -0.000014 0.000500 0.000110 0.000002 0.000092 7 C 0.000340 0.000182 0.000009 0.000004 -0.000003 8 H 0.000146 -0.000005 -0.000011 0.000001 -0.000001 9 H -0.000026 -0.000001 0.000000 0.000000 0.000000 10 C 0.000181 0.000339 0.000009 0.000003 -0.000003 11 H -0.000005 0.000147 -0.000011 0.000001 -0.000001 12 H -0.000001 -0.000026 0.000000 0.000000 0.000000 13 H -0.000014 0.000674 -0.000070 0.000000 0.000004 14 H 0.000674 -0.000014 -0.000071 0.000000 0.000004 15 C -0.041707 0.229512 -0.060593 0.004741 0.004915 16 H 0.002105 -0.033540 0.005298 0.000717 -0.000319 17 C 0.229501 -0.041710 -0.060597 0.004743 0.004912 18 H -0.033543 0.002105 0.005298 0.000718 -0.000319 19 O 8.217384 -0.045893 0.265487 -0.049997 -0.033612 20 O -0.045893 8.217324 0.265484 -0.049994 -0.033611 21 C 0.265487 0.265484 4.533643 0.354455 0.379870 22 H -0.049997 -0.049994 0.354455 0.717087 -0.069607 23 H -0.033612 -0.033611 0.379870 -0.069607 0.635443 Mulliken charges: 1 1 C -0.055806 2 C -0.117217 3 C -0.117210 4 C -0.055788 5 H 0.079582 6 H 0.079581 7 C -0.187154 8 H 0.086364 9 H 0.107704 10 C -0.187169 11 H 0.086361 12 H 0.107696 13 H 0.081781 14 H 0.081791 15 C 0.130003 16 H 0.117537 17 C 0.129981 18 H 0.117530 19 O -0.494845 20 O -0.494816 21 C 0.305343 22 H 0.086990 23 H 0.111761 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023775 2 C -0.035426 3 C -0.035429 4 C 0.023794 7 C 0.006914 10 C 0.006889 15 C 0.247540 17 C 0.247511 19 O -0.494845 20 O -0.494816 21 C 0.504094 APT charges: 1 1 C -0.070116 2 C 0.094644 3 C 0.094552 4 C -0.069954 5 H 0.009612 6 H 0.009607 7 C 0.091081 8 H -0.044353 9 H -0.050455 10 C 0.091085 11 H -0.044356 12 H -0.050452 13 H -0.021809 14 H -0.021795 15 C 0.310222 16 H 0.011990 17 C 0.310188 18 H 0.011999 19 O -0.645914 20 O -0.645948 21 C 0.807120 22 H -0.126112 23 H -0.050833 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060505 2 C 0.072848 3 C 0.072744 4 C -0.060348 7 C -0.003728 10 C -0.003724 15 C 0.322212 17 C 0.322187 19 O -0.645914 20 O -0.645948 21 C 0.630175 Electronic spatial extent (au): = 1484.5309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1345 Y= 0.0001 Z= -1.0822 Tot= 1.0905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4516 YY= -66.3479 ZZ= -62.1797 XY= 0.0006 XZ= 2.8325 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5415 YY= -2.3548 ZZ= 1.8134 XY= 0.0006 XZ= 2.8325 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8739 YYY= 0.0008 ZZZ= -0.9555 XYY= -4.1262 XXY= 0.0014 XXZ= 0.4502 XZZ= 10.9232 YZZ= 0.0013 YYZ= -2.7882 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8448 YYYY= -453.9230 ZZZZ= -375.3099 XXXY= 0.0069 XXXZ= 18.8814 YYYX= -0.0021 YYYZ= 0.0001 ZZZX= 10.4143 ZZZY= 0.0024 XXYY= -281.2534 XXZZ= -254.8947 YYZZ= -134.6247 XXYZ= -0.0020 YYXZ= 1.2667 ZZXY= 0.0001 N-N= 6.492858145536D+02 E-N=-2.463728148958D+03 KE= 4.958946226249D+02 Exact polarizability: 114.278 -0.002 96.973 -1.759 -0.001 95.988 Approx polarizability: 164.578 -0.005 178.097 -17.138 -0.008 168.039 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 --- -523.0053 -5.7554 -4.4793 -4.4624 -0.0010 -0.0008 Low frequencies --- -0.0002 66.2118 109.4498 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1751141 6.5670819 5.5820288 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 -- -523.0053 66.2019 109.4491 Red. masses -- 7.0510 3.4195 2.2773 Frc consts -- 1.1364 0.0088 0.0161 IR Inten -- 0.5184 0.3243 1.3500 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 2 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 3 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 4 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.10 0.00 -0.03 6 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.10 0.00 -0.03 7 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 8 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 9 1 0.06 -0.02 0.15 0.01 0.00 0.33 -0.01 0.00 0.08 10 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 11 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 12 1 0.06 0.02 0.15 -0.01 0.00 -0.33 -0.01 0.00 0.08 13 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 14 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 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 -0.02 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.56 0.00 0.35 4 5 6 A A A Frequencies -- 132.0005 162.5571 167.0570 Red. masses -- 4.3925 2.6099 4.6896 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0198 0.0410 1.0314 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 2 6 0.24 0.10 -0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 3 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 -0.08 0.04 0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 5 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.38 0.00 -0.21 6 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.38 0.00 -0.21 7 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.04 8 1 0.22 0.16 -0.12 0.40 0.13 -0.09 -0.19 0.00 0.01 9 1 0.20 -0.19 -0.12 0.09 -0.18 -0.39 -0.05 0.00 0.15 10 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.04 11 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 12 1 -0.20 -0.19 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 13 1 -0.31 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 14 1 0.31 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 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 -0.08 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 -0.08 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 0.00 22 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.24 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.19 0.00 -0.07 7 8 9 A A A Frequencies -- 233.0336 265.3138 391.5391 Red. masses -- 4.1759 4.0960 3.2643 Frc consts -- 0.1336 0.1699 0.2948 IR Inten -- 0.0766 0.7661 3.5957 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 2 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 4 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 5 1 0.08 -0.03 -0.06 0.01 -0.01 0.09 -0.33 0.02 0.16 6 1 -0.08 -0.03 0.06 0.01 0.01 0.09 -0.33 -0.02 0.16 7 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 8 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.18 -0.01 0.06 9 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.06 0.02 0.30 10 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 11 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.18 0.01 0.06 12 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.06 -0.02 0.30 13 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 14 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 15 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.10 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 0.10 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 -0.04 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 -0.02 10 11 12 A A A Frequencies -- 527.8739 548.8426 582.5857 Red. masses -- 3.2742 5.4730 3.7754 Frc consts -- 0.5375 0.9713 0.7550 IR Inten -- 2.8733 0.0042 1.3033 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 -0.09 -0.02 0.05 -0.08 0.06 -0.16 0.07 0.03 -0.03 3 6 0.09 -0.02 -0.05 0.08 0.06 0.16 -0.07 0.03 0.03 4 6 -0.23 0.03 0.08 0.07 0.18 0.20 0.12 0.03 -0.03 5 1 0.52 0.08 -0.20 -0.04 0.02 -0.32 -0.27 0.01 0.09 6 1 -0.52 0.08 0.20 0.04 0.02 0.32 0.27 0.01 -0.09 7 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 8 1 0.14 0.05 0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 9 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 0.07 -0.02 0.16 10 6 0.01 0.02 0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 11 1 -0.14 0.05 -0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 12 1 0.07 0.03 0.20 0.17 -0.13 0.06 -0.07 -0.02 -0.16 13 1 -0.04 0.00 0.02 -0.09 0.07 -0.10 -0.04 0.03 -0.02 14 1 0.04 0.00 -0.02 0.09 0.07 0.10 0.04 0.03 0.02 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 0.00 -0.04 -0.03 -0.36 0.06 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 0.00 -0.04 0.03 0.36 0.06 -0.34 19 8 -0.03 -0.01 0.05 0.02 -0.01 0.00 -0.04 -0.01 0.09 20 8 0.03 -0.01 -0.05 -0.02 -0.01 0.00 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 -- 596.8531 701.2093 744.3463 Red. masses -- 5.4456 1.1726 6.5405 Frc consts -- 1.1429 0.3397 2.1351 IR Inten -- 2.3504 18.3887 1.4462 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 2 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 3 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 4 6 0.08 -0.03 0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 5 1 0.03 -0.21 0.08 0.37 0.03 -0.18 0.20 0.05 -0.09 6 1 0.03 0.21 0.08 0.37 -0.03 -0.18 0.20 -0.05 -0.09 7 6 -0.13 0.05 -0.13 0.00 -0.01 0.00 0.00 -0.01 0.01 8 1 0.09 -0.04 -0.05 0.00 -0.02 0.00 0.06 0.03 0.01 9 1 -0.09 -0.10 -0.21 0.00 0.00 0.01 -0.01 -0.03 -0.06 10 6 -0.13 -0.05 -0.13 0.00 0.01 0.00 0.00 0.01 0.01 11 1 0.09 0.04 -0.05 0.00 0.02 0.00 0.06 -0.03 0.01 12 1 -0.09 0.10 -0.21 0.00 0.00 0.01 -0.01 0.03 -0.06 13 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 14 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 15 6 0.06 0.02 -0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 16 1 0.21 0.01 -0.16 -0.26 0.07 0.21 0.01 0.27 0.13 17 6 0.06 -0.02 -0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 18 1 0.21 -0.01 -0.16 -0.26 -0.07 0.20 0.01 -0.27 0.13 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 -- 777.7433 816.4877 817.5980 Red. masses -- 1.1463 1.5043 1.6576 Frc consts -- 0.4085 0.5909 0.6529 IR Inten -- 15.5578 26.7204 0.3196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.01 -0.01 0.05 -0.07 -0.04 0.07 2 6 -0.01 -0.04 0.01 -0.02 0.02 0.02 -0.03 0.06 0.01 3 6 -0.01 0.04 0.01 0.02 0.02 -0.02 0.03 0.06 -0.01 4 6 -0.04 0.00 0.02 0.01 -0.01 -0.05 0.07 -0.04 -0.07 5 1 0.28 0.08 -0.09 0.20 0.05 -0.02 0.22 -0.01 -0.06 6 1 0.28 -0.08 -0.09 -0.20 0.05 0.02 -0.22 -0.01 0.06 7 6 -0.02 -0.02 0.03 -0.05 -0.01 -0.01 -0.04 -0.02 0.01 8 1 0.20 0.11 0.02 0.09 0.02 0.01 0.08 -0.03 0.04 9 1 -0.05 -0.11 -0.20 -0.10 0.01 -0.15 -0.08 -0.02 -0.11 10 6 -0.02 0.02 0.03 0.05 -0.01 0.01 0.04 -0.02 -0.01 11 1 0.20 -0.11 0.02 -0.09 0.01 -0.01 -0.08 -0.03 -0.04 12 1 -0.05 0.11 -0.21 0.09 0.02 0.15 0.08 -0.02 0.11 13 1 0.12 0.02 -0.04 -0.12 0.04 0.07 -0.48 0.14 0.29 14 1 0.12 -0.02 -0.04 0.12 0.04 -0.07 0.48 0.14 -0.29 15 6 -0.01 0.02 0.00 0.11 -0.06 0.02 -0.06 0.06 -0.02 16 1 0.37 -0.18 -0.33 -0.37 0.20 0.43 0.13 -0.04 -0.19 17 6 -0.01 -0.02 0.00 -0.11 -0.06 -0.02 0.06 0.06 0.02 18 1 0.37 0.18 -0.33 0.37 0.20 -0.44 -0.13 -0.04 0.19 19 8 0.00 -0.01 0.00 0.02 0.01 0.01 0.03 -0.04 0.02 20 8 0.00 0.01 0.00 -0.02 0.01 -0.01 -0.03 -0.04 -0.02 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 0.10 0.00 0.00 -0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 833.5550 845.7689 866.0708 Red. masses -- 1.7081 1.8833 3.8559 Frc consts -- 0.6992 0.7937 1.7040 IR Inten -- 1.0436 1.4224 11.2065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 -0.05 0.01 -0.02 0.04 0.01 -0.03 2 6 0.00 0.06 -0.05 -0.07 0.08 -0.02 -0.01 -0.03 0.00 3 6 0.00 -0.06 -0.05 -0.07 -0.08 -0.02 0.01 -0.03 0.00 4 6 -0.01 0.00 -0.06 -0.05 -0.01 -0.02 -0.04 0.01 0.03 5 1 -0.13 -0.02 -0.01 0.26 -0.02 -0.20 -0.15 -0.01 0.05 6 1 -0.13 0.02 -0.01 0.26 0.02 -0.20 0.15 -0.01 -0.05 7 6 0.00 0.10 0.12 0.12 0.10 0.04 0.01 0.01 -0.01 8 1 0.34 0.40 0.06 -0.14 -0.10 0.07 -0.03 0.00 -0.01 9 1 0.02 -0.22 -0.24 0.11 0.30 0.28 0.03 0.01 0.05 10 6 0.00 -0.10 0.12 0.12 -0.10 0.04 -0.01 0.00 0.01 11 1 0.34 -0.40 0.06 -0.14 0.10 0.07 0.03 0.00 0.01 12 1 0.02 0.22 -0.24 0.11 -0.30 0.28 -0.03 0.01 -0.05 13 1 -0.12 -0.05 -0.11 -0.26 -0.06 -0.03 0.22 -0.06 -0.12 14 1 -0.12 0.05 -0.11 -0.26 0.06 -0.03 -0.22 -0.06 0.12 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.10 16 1 -0.13 0.07 0.12 0.17 -0.10 -0.16 -0.31 0.38 0.15 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.10 18 1 -0.13 -0.08 0.12 0.17 0.10 -0.16 0.31 0.38 -0.15 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 0.10 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 -0.10 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 -0.01 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 -- 923.1150 959.7825 960.8210 Red. masses -- 2.1410 1.2919 1.7756 Frc consts -- 1.0749 0.7012 0.9658 IR Inten -- 0.7700 0.1633 0.7482 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 -0.08 0.13 -0.03 -0.07 0.00 0.01 0.01 -0.10 0.00 3 6 0.08 0.13 0.03 -0.07 0.00 0.01 -0.01 -0.10 0.00 4 6 0.02 -0.04 0.05 0.05 0.02 -0.01 0.13 0.04 0.03 5 1 0.09 -0.23 -0.24 -0.32 -0.10 0.14 0.53 0.12 -0.32 6 1 -0.09 -0.23 0.24 -0.31 0.09 0.13 -0.54 0.12 0.32 7 6 0.10 -0.04 0.10 0.02 0.03 0.01 0.07 0.04 0.01 8 1 0.22 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.05 -0.02 9 1 0.16 -0.21 0.12 -0.02 0.15 0.00 0.09 0.07 0.12 10 6 -0.10 -0.04 -0.10 0.02 -0.04 0.01 -0.07 0.04 -0.01 11 1 -0.22 -0.25 -0.21 -0.01 0.02 0.03 0.09 0.05 0.03 12 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.09 0.07 -0.12 13 1 0.25 0.12 0.08 0.40 -0.08 -0.35 0.03 -0.11 -0.10 14 1 -0.25 0.11 -0.08 0.40 0.08 -0.36 -0.02 -0.10 0.10 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 0.07 0.08 -0.16 -0.12 -0.04 0.01 0.00 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 -0.07 0.08 0.16 -0.12 0.04 0.01 0.00 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 -- 970.1080 1007.0397 1015.1232 Red. masses -- 3.5653 1.7362 5.8046 Frc consts -- 1.9769 1.0374 3.5242 IR Inten -- 62.0117 6.5491 2.2746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.00 0.05 -0.10 -0.01 -0.04 0.03 2 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 0.03 -0.02 -0.02 3 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 0.03 0.02 -0.02 4 6 0.02 0.02 0.02 0.00 0.05 0.10 -0.01 0.04 0.03 5 1 -0.02 0.02 -0.02 -0.34 -0.04 0.02 0.09 -0.05 -0.02 6 1 0.02 0.02 0.02 0.34 -0.04 -0.02 0.08 0.05 -0.02 7 6 0.03 0.01 0.01 0.06 0.03 0.06 -0.02 0.03 -0.02 8 1 -0.02 0.03 0.00 0.04 0.00 0.07 -0.05 0.09 -0.05 9 1 0.02 0.03 0.02 0.05 0.04 0.05 0.01 -0.04 0.02 10 6 -0.03 0.01 -0.01 -0.06 0.03 -0.06 -0.02 -0.03 -0.01 11 1 0.02 0.03 0.00 -0.04 0.00 -0.07 -0.05 -0.09 -0.05 12 1 -0.02 0.03 -0.02 -0.05 0.04 -0.05 0.01 0.04 0.02 13 1 -0.07 -0.03 0.00 -0.50 0.01 0.25 -0.12 0.05 -0.04 14 1 0.07 -0.03 0.00 0.50 0.01 -0.25 -0.12 -0.05 -0.04 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 0.13 0.13 19 8 -0.06 -0.17 0.02 0.00 0.02 0.00 0.00 0.18 -0.07 20 8 0.06 -0.17 -0.02 0.00 0.02 0.00 0.00 -0.18 -0.07 21 6 0.00 0.35 0.00 0.00 -0.02 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 -0.21 23 1 0.00 0.51 0.00 0.00 -0.05 0.00 -0.31 0.00 -0.16 28 29 30 A A A Frequencies -- 1022.4398 1044.4238 1068.8819 Red. masses -- 2.8212 2.0374 1.8666 Frc consts -- 1.7377 1.3094 1.2565 IR Inten -- 4.5599 5.0426 80.0095 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.13 -0.04 0.02 -0.06 0.01 0.04 -0.01 2 6 0.04 -0.13 -0.04 0.08 -0.04 -0.04 -0.04 0.00 0.01 3 6 0.04 0.13 -0.04 -0.08 -0.04 0.04 -0.04 0.00 0.01 4 6 0.01 0.12 0.13 0.04 0.02 0.06 0.01 -0.04 -0.01 5 1 0.18 -0.10 0.07 -0.06 0.02 -0.05 -0.03 0.10 0.05 6 1 0.18 0.10 0.07 0.06 0.02 0.05 -0.03 -0.10 0.05 7 6 -0.03 0.15 -0.05 -0.09 0.01 0.15 0.01 0.01 0.01 8 1 -0.18 0.31 -0.14 0.40 0.14 0.19 0.03 -0.06 0.04 9 1 -0.04 0.19 -0.05 -0.21 -0.05 -0.40 -0.05 0.15 -0.04 10 6 -0.03 -0.15 -0.05 0.09 0.01 -0.15 0.01 -0.01 0.01 11 1 -0.18 -0.31 -0.14 -0.40 0.14 -0.19 0.03 0.06 0.04 12 1 -0.04 -0.19 -0.05 0.21 -0.05 0.40 -0.05 -0.15 -0.04 13 1 -0.19 0.16 -0.33 0.12 -0.08 -0.08 0.14 -0.02 -0.06 14 1 -0.19 -0.16 -0.33 -0.12 -0.08 0.08 0.14 0.03 -0.06 15 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.05 0.10 -0.04 16 1 -0.05 0.10 0.04 0.00 -0.01 -0.03 0.27 0.52 0.16 17 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.05 -0.10 -0.04 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 0.00 0.09 0.00 0.03 20 8 0.01 0.02 0.01 0.01 0.00 0.00 0.09 0.00 0.03 21 6 0.03 0.00 0.01 0.00 0.00 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 -0.12 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 -- 1077.9326 1107.4488 1157.8896 Red. masses -- 3.0386 1.7213 1.5081 Frc consts -- 2.0802 1.2438 1.1913 IR Inten -- 1.2360 4.9604 8.3084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.10 -0.04 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 0.01 0.00 0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 5 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 6 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 7 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 8 1 0.02 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 9 1 0.00 -0.03 -0.04 -0.09 0.24 -0.07 -0.01 0.01 -0.01 10 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 11 1 -0.02 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 12 1 0.00 -0.03 0.04 -0.09 -0.24 -0.07 -0.01 -0.01 -0.01 13 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 14 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 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 0.12 0.06 17 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 18 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 0.07 -0.12 0.06 19 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.02 -0.02 0.04 20 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.02 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 0.30 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.01 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1181.5960 1185.4343 1196.5990 Red. masses -- 1.1237 1.1605 2.1791 Frc consts -- 0.9244 0.9608 1.8383 IR Inten -- 43.6089 0.0071 263.7215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.03 0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 0.02 -0.04 0.06 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 5 1 0.06 0.38 0.22 0.06 0.36 0.21 0.02 0.17 0.10 6 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 0.02 -0.18 0.10 7 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 8 1 0.14 -0.29 0.14 0.02 -0.07 0.03 0.03 -0.08 0.03 9 1 -0.03 0.01 -0.04 0.04 -0.10 0.02 0.05 -0.12 0.04 10 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 11 1 0.14 0.29 0.14 -0.03 -0.07 -0.03 0.03 0.08 0.03 12 1 -0.03 -0.01 -0.04 -0.04 -0.10 -0.02 0.05 0.12 0.04 13 1 -0.23 0.02 -0.34 0.24 -0.05 0.49 -0.11 0.00 -0.15 14 1 -0.23 -0.02 -0.34 -0.24 -0.05 -0.49 -0.11 0.00 -0.15 15 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.07 -0.04 -0.07 16 1 -0.01 0.03 0.05 0.03 0.00 -0.01 -0.38 -0.38 -0.22 17 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.07 0.04 -0.07 18 1 -0.01 -0.03 0.05 -0.03 0.00 0.01 -0.38 0.38 -0.22 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.12 0.03 0.09 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.12 -0.03 0.09 21 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.12 0.00 -0.06 22 1 -0.03 0.00 -0.04 0.00 0.01 0.00 -0.03 0.00 0.06 23 1 0.09 0.00 0.01 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1206.2588 1224.4350 1280.9858 Red. masses -- 1.0778 1.1058 1.0912 Frc consts -- 0.9240 0.9768 1.0549 IR Inten -- 0.3484 2.7661 3.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 1 0.00 0.01 0.00 -0.02 -0.18 -0.09 -0.01 0.02 0.01 6 1 0.00 0.01 0.00 -0.02 0.18 -0.09 0.01 0.02 -0.01 7 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 -0.01 -0.03 8 1 0.00 0.00 0.00 0.14 -0.21 0.15 0.08 -0.42 0.14 9 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.49 -0.15 10 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 -0.01 0.03 11 1 0.00 0.00 0.00 0.14 0.21 0.15 -0.08 -0.42 -0.13 12 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.49 0.15 13 1 0.00 0.00 0.00 -0.01 0.02 0.13 0.03 -0.01 0.01 14 1 0.00 0.00 0.00 -0.01 -0.02 0.13 -0.03 -0.01 -0.01 15 6 0.02 0.00 0.03 0.01 0.00 -0.01 0.01 0.01 0.01 16 1 -0.03 -0.08 -0.02 -0.12 -0.07 -0.02 -0.01 -0.05 -0.03 17 6 -0.02 0.00 -0.03 0.01 0.00 -0.01 -0.01 0.01 -0.01 18 1 0.03 -0.08 0.02 -0.12 0.07 -0.02 0.01 -0.05 0.03 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 0.04 0.00 23 1 0.00 0.74 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1300.8729 1315.7661 1359.3628 Red. masses -- 1.2560 1.9281 1.3331 Frc consts -- 1.2523 1.9667 1.4514 IR Inten -- 0.6179 8.6606 0.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 5 1 0.00 -0.02 -0.01 -0.04 -0.14 -0.12 0.03 0.22 0.12 6 1 0.00 -0.02 0.01 -0.04 0.14 -0.12 -0.03 0.22 -0.12 7 6 0.00 0.00 0.00 -0.06 0.13 -0.05 -0.05 0.08 -0.05 8 1 0.00 -0.05 0.01 0.23 -0.42 0.23 0.18 -0.37 0.17 9 1 -0.02 0.04 -0.02 0.13 -0.27 0.13 0.13 -0.29 0.13 10 6 0.00 0.00 0.00 -0.06 -0.13 -0.05 0.05 0.08 0.05 11 1 0.00 -0.05 -0.01 0.23 0.42 0.23 -0.18 -0.37 -0.17 12 1 0.02 0.04 0.02 0.13 0.27 0.13 -0.13 -0.29 -0.13 13 1 -0.01 0.00 0.01 0.06 0.02 0.04 -0.16 -0.01 -0.28 14 1 0.01 0.00 -0.01 0.06 -0.02 0.04 0.16 -0.01 0.28 15 6 -0.06 -0.06 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 16 1 0.36 0.46 0.22 0.13 0.07 0.02 0.01 0.00 0.00 17 6 0.06 -0.06 0.05 -0.02 0.02 0.00 0.00 0.00 0.00 18 1 -0.36 0.46 -0.22 0.13 -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 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1396.4381 1452.0714 1455.9638 Red. masses -- 1.5739 1.3485 2.7889 Frc consts -- 1.8083 1.6753 3.4832 IR Inten -- 2.6864 4.8765 55.4212 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 0.08 0.05 2 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.07 -0.06 -0.07 3 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.07 0.06 -0.07 4 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.08 0.05 5 1 -0.06 -0.41 -0.26 0.00 0.01 0.01 0.02 -0.09 -0.06 6 1 0.06 -0.41 0.26 0.00 0.01 -0.01 0.02 0.09 -0.06 7 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 8 1 0.10 -0.22 0.07 -0.01 0.00 0.00 0.01 -0.20 0.10 9 1 0.05 -0.17 0.08 -0.01 0.01 -0.02 0.12 -0.24 0.04 10 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 11 1 -0.10 -0.22 -0.07 0.01 0.00 0.00 0.01 0.20 0.10 12 1 -0.05 -0.17 -0.08 0.01 0.01 0.02 0.12 0.24 0.04 13 1 0.16 -0.05 0.33 -0.01 0.00 -0.01 0.20 0.04 0.15 14 1 -0.16 -0.05 -0.33 0.01 0.00 0.01 0.20 -0.04 0.15 15 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.22 0.01 16 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.40 -0.16 -0.17 17 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.22 0.01 18 1 0.00 0.00 0.00 -0.11 0.15 -0.05 -0.40 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 0.02 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 -- 1475.5947 1500.6866 1522.8929 Red. masses -- 1.8948 1.0932 1.1547 Frc consts -- 2.4308 1.4505 1.5779 IR Inten -- 13.3686 0.7425 8.9392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.03 0.01 0.01 0.02 0.00 -0.02 -0.01 2 6 0.06 -0.01 0.13 0.00 0.00 -0.01 0.00 0.01 0.01 3 6 0.06 0.01 0.13 0.00 0.00 0.01 0.00 -0.01 0.01 4 6 -0.02 -0.12 -0.03 -0.01 0.01 -0.02 0.00 0.02 -0.01 5 1 -0.07 -0.25 -0.27 0.00 -0.05 -0.01 0.00 0.01 0.01 6 1 -0.07 0.25 -0.27 0.00 -0.05 0.01 0.00 -0.01 0.01 7 6 -0.01 -0.02 -0.01 0.03 0.04 0.03 -0.04 -0.03 -0.04 8 1 -0.12 0.08 -0.08 -0.45 -0.21 0.01 0.45 0.22 -0.02 9 1 -0.06 0.05 -0.08 -0.01 -0.24 -0.43 0.01 0.24 0.42 10 6 -0.01 0.02 -0.01 -0.03 0.04 -0.03 -0.04 0.03 -0.04 11 1 -0.12 -0.08 -0.08 0.45 -0.21 -0.01 0.45 -0.22 -0.01 12 1 -0.06 -0.05 -0.08 0.01 -0.24 0.43 0.01 -0.24 0.42 13 1 -0.21 0.01 -0.47 -0.01 0.00 -0.02 -0.02 0.00 -0.02 14 1 -0.21 -0.01 -0.47 0.01 0.00 0.02 -0.02 0.00 -0.02 15 6 0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 16 1 -0.06 -0.03 -0.05 -0.02 -0.01 0.00 -0.07 -0.03 -0.04 17 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 18 1 -0.06 0.03 -0.05 0.02 -0.01 0.00 -0.07 0.03 -0.04 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1558.5541 1565.1492 1606.7254 Red. masses -- 1.1613 3.6977 3.9084 Frc consts -- 1.6620 5.3370 5.9447 IR Inten -- 11.4477 9.1709 1.7507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.02 0.23 0.11 0.07 0.12 0.22 2 6 0.01 0.02 0.02 -0.04 -0.09 -0.11 -0.09 -0.09 -0.22 3 6 0.01 -0.02 0.02 -0.04 0.09 -0.11 0.09 -0.09 0.22 4 6 0.00 0.04 -0.02 0.02 -0.23 0.11 -0.07 0.12 -0.22 5 1 0.00 0.04 0.03 -0.01 -0.20 -0.16 0.01 -0.45 -0.09 6 1 0.00 -0.04 0.03 -0.01 0.20 -0.16 -0.01 -0.45 0.09 7 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.02 0.01 0.03 8 1 -0.06 0.00 -0.01 0.27 -0.02 0.07 0.20 0.00 0.07 9 1 -0.01 -0.01 -0.05 0.06 0.00 0.22 0.03 0.05 0.12 10 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 0.01 -0.03 11 1 -0.06 0.00 -0.01 0.27 0.02 0.07 -0.20 0.00 -0.07 12 1 -0.01 0.01 -0.05 0.06 0.00 0.22 -0.03 0.05 -0.12 13 1 -0.01 -0.02 0.00 0.03 0.10 -0.01 -0.15 -0.11 -0.25 14 1 -0.01 0.02 0.00 0.03 -0.10 -0.01 0.15 -0.11 0.25 15 6 -0.01 0.02 0.00 -0.01 -0.18 -0.02 -0.01 0.00 0.00 16 1 0.00 0.00 -0.02 0.13 0.08 0.17 0.02 -0.01 -0.02 17 6 -0.01 -0.02 0.00 -0.01 0.18 -0.02 0.01 0.00 0.00 18 1 0.00 0.00 -0.02 0.13 -0.08 0.17 -0.02 -0.01 0.02 19 8 0.01 0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 20 8 0.01 -0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 21 6 0.08 0.00 0.04 0.03 0.00 0.01 0.00 0.00 0.00 22 1 -0.38 0.00 -0.58 -0.18 0.00 -0.27 0.00 0.00 0.00 23 1 -0.66 0.00 0.20 -0.34 0.00 0.09 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2952.7106 3014.8021 3030.0710 Red. masses -- 1.0719 1.0609 1.0606 Frc consts -- 5.5059 5.6815 5.7370 IR Inten -- 202.8116 36.2553 74.7260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 8 1 0.00 0.00 0.00 0.09 -0.14 -0.39 -0.10 0.16 0.43 9 1 0.01 0.00 0.00 -0.51 -0.17 0.15 0.48 0.16 -0.14 10 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 11 1 0.00 0.00 0.00 -0.09 -0.14 0.39 -0.10 -0.16 0.43 12 1 0.01 0.00 0.00 0.52 -0.17 -0.15 0.48 -0.16 -0.14 13 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 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 -0.07 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 0.17 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.9451 3058.2036 3095.8356 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9870 6.0811 6.1878 IR Inten -- 2.6022 52.0561 40.0183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 8 1 -0.10 0.20 0.52 -0.09 0.19 0.48 0.00 0.00 0.00 9 1 -0.38 -0.14 0.09 -0.43 -0.15 0.11 0.00 0.00 0.00 10 6 -0.04 0.00 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 11 1 0.10 0.20 -0.52 -0.09 -0.19 0.48 0.00 0.00 0.00 12 1 0.39 -0.14 -0.09 -0.43 0.15 0.11 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -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 -0.23 0.00 -0.96 58 59 60 A A A Frequencies -- 3158.4347 3161.3403 3181.0485 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4063 6.5055 IR Inten -- 16.7075 2.0169 26.5499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 2 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 5 1 0.12 -0.16 0.24 -0.08 0.10 -0.16 0.26 -0.31 0.49 6 1 -0.12 -0.16 -0.24 -0.08 -0.10 -0.16 -0.26 -0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 9 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.08 0.63 -0.03 0.09 0.67 -0.03 -0.04 -0.30 0.02 14 1 -0.09 0.63 0.03 0.09 -0.67 -0.03 0.04 -0.30 -0.02 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 -- 3196.8013 3234.7625 3254.3712 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6065 6.7143 6.8815 IR Inten -- 22.7688 0.1548 7.2758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.03 -0.20 -0.01 0.00 -0.01 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 0.21 -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 0.21 0.43 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 923.287511805.610301945.23034 X 0.99964 0.00000 0.02682 Y 0.00000 1.00000 0.00001 Z -0.02682 -0.00001 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) 0.09381 0.04797 0.04453 Rotational constants (GHZ): 1.95469 0.99952 0.92778 1 imaginary frequencies ignored. Zero-point vibrational energy 506372.1 (Joules/Mol) 121.02584 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.25 157.47 189.92 233.88 240.36 (Kelvin) 335.28 381.73 563.34 759.49 789.66 838.21 858.74 1008.88 1070.95 1119.00 1174.74 1176.34 1199.30 1216.87 1246.08 1328.15 1380.91 1382.41 1395.77 1448.90 1460.53 1471.06 1502.69 1537.88 1550.90 1593.37 1665.94 1700.05 1705.57 1721.64 1735.54 1761.69 1843.05 1871.66 1893.09 1955.82 2009.16 2089.20 2094.80 2123.05 2159.15 2191.10 2242.41 2251.90 2311.72 4248.29 4337.62 4359.59 4365.16 4400.07 4454.21 4544.28 4548.46 4576.81 4599.48 4654.10 4682.31 Zero-point correction= 0.192867 (Hartree/Particle) Thermal correction to Energy= 0.202369 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157852 Sum of electronic and zero-point Energies= -500.315517 Sum of electronic and thermal Energies= -500.306015 Sum of electronic and thermal Enthalpies= -500.305070 Sum of electronic and thermal Free Energies= -500.350532 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.785 95.682 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.563 Vibrational 125.211 30.823 25.151 Vibration 1 0.598 1.970 4.263 Vibration 2 0.606 1.942 3.279 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.468 Vibration 6 0.654 1.790 1.855 Vibration 7 0.671 1.737 1.627 Vibration 8 0.759 1.488 0.994 Vibration 9 0.883 1.188 0.592 Vibration 10 0.904 1.142 0.547 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.247308D-72 -72.606762 -167.183249 Total V=0 0.127552D+17 16.105687 37.084715 Vib (Bot) 0.520410D-86 -86.283654 -198.675456 Vib (Bot) 1 0.311692D+01 0.493726 1.136846 Vib (Bot) 2 0.187152D+01 0.272194 0.626749 Vib (Bot) 3 0.154365D+01 0.188548 0.434149 Vib (Bot) 4 0.124267D+01 0.094357 0.217266 Vib (Bot) 5 0.120748D+01 0.081880 0.188535 Vib (Bot) 6 0.844065D+00 -0.073624 -0.169526 Vib (Bot) 7 0.730154D+00 -0.136586 -0.314500 Vib (Bot) 8 0.458021D+00 -0.339114 -0.780840 Vib (Bot) 9 0.303568D+00 -0.517744 -1.192151 Vib (Bot) 10 0.286251D+00 -0.543253 -1.250886 Vib (Bot) 11 0.260884D+00 -0.583552 -1.343679 Vib (Bot) 12 0.250988D+00 -0.600347 -1.382351 Vib (V=0) 0.268408D+03 2.428795 5.592508 Vib (V=0) 1 0.365677D+01 0.563098 1.296581 Vib (V=0) 2 0.243716D+01 0.386883 0.890832 Vib (V=0) 3 0.212261D+01 0.326869 0.752645 Vib (V=0) 4 0.183949D+01 0.264698 0.609490 Vib (V=0) 5 0.180691D+01 0.256936 0.591617 Vib (V=0) 6 0.148104D+01 0.170568 0.392747 Vib (V=0) 7 0.138494D+01 0.141432 0.325659 Vib (V=0) 8 0.117807D+01 0.071172 0.163880 Vib (V=0) 9 0.108494D+01 0.035405 0.081524 Vib (V=0) 10 0.107614D+01 0.031870 0.073383 Vib (V=0) 11 0.106397D+01 0.026929 0.062006 Vib (V=0) 12 0.105946D+01 0.025084 0.057759 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644633D+06 5.809312 13.376436 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000553 -0.000000895 -0.000004802 2 6 -0.000002499 0.000000804 0.000004753 3 6 0.000002026 0.000000405 -0.000003145 4 6 -0.000000486 -0.000000895 0.000002311 5 1 -0.000000943 -0.000000061 0.000000014 6 1 -0.000001066 -0.000000300 -0.000000266 7 6 0.000002354 -0.000000184 -0.000001245 8 1 0.000001173 0.000000140 -0.000000931 9 1 -0.000000082 -0.000000401 -0.000001832 10 6 -0.000001700 0.000001097 -0.000000971 11 1 0.000000835 0.000000208 -0.000001147 12 1 0.000000533 0.000000106 -0.000001780 13 1 -0.000001240 0.000000358 0.000001174 14 1 0.000000485 0.000000096 -0.000000490 15 6 0.000000171 -0.000003508 0.000004931 16 1 0.000002044 -0.000001249 -0.000000986 17 6 0.000013367 0.000001759 -0.000001995 18 1 -0.000001029 -0.000000513 0.000001632 19 8 -0.000008681 0.000005902 0.000002161 20 8 -0.000006540 0.000003848 0.000001476 21 6 -0.000001850 -0.000006318 -0.000003949 22 1 0.000003594 -0.000000310 0.000003612 23 1 -0.000001018 -0.000000090 0.000001474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013367 RMS 0.000002947 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008937 RMS 0.000001302 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 --- -0.03069 0.00063 0.00200 0.00348 0.00458 Eigenvalues --- 0.01306 0.01322 0.01421 0.01616 0.01933 Eigenvalues --- 0.02124 0.02344 0.02520 0.02918 0.02963 Eigenvalues --- 0.03461 0.03960 0.04147 0.04427 0.04586 Eigenvalues --- 0.04933 0.05189 0.05338 0.05378 0.07061 Eigenvalues --- 0.07243 0.08107 0.08282 0.08309 0.09003 Eigenvalues --- 0.09824 0.10302 0.10534 0.11528 0.11667 Eigenvalues --- 0.11768 0.13194 0.14208 0.18121 0.19393 Eigenvalues --- 0.24392 0.25447 0.26694 0.27826 0.28227 Eigenvalues --- 0.31135 0.31985 0.32367 0.32919 0.33150 Eigenvalues --- 0.33165 0.33535 0.34474 0.35340 0.35347 Eigenvalues --- 0.35768 0.35906 0.36978 0.36985 0.40508 Eigenvalues --- 0.42293 0.43280 0.44124 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D76 1 0.56962 0.56943 0.17246 -0.17243 0.15231 D72 D1 D29 D13 D35 1 -0.15230 0.12041 -0.12038 -0.11464 0.11462 Angle between quadratic step and forces= 80.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015387 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61368 0.00000 0.00000 -0.00002 -0.00002 2.61367 R2 2.66572 0.00000 0.00000 -0.00001 -0.00001 2.66572 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.86172 0.00000 0.00000 -0.00001 -0.00001 2.86172 R5 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R6 4.34127 0.00000 0.00000 0.00030 0.00030 4.34157 R7 2.61364 0.00000 0.00000 0.00002 0.00002 2.61367 R8 2.86171 0.00000 0.00000 0.00001 0.00001 2.86172 R9 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R10 4.34196 0.00000 0.00000 -0.00039 -0.00039 4.34156 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R13 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R14 2.94250 0.00000 0.00000 0.00000 0.00000 2.94251 R15 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R16 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R17 2.04264 0.00000 0.00000 0.00001 0.00001 2.04265 R18 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R19 2.63206 0.00000 0.00000 0.00002 0.00002 2.63208 R20 2.04265 0.00000 0.00000 -0.00001 -0.00001 2.04265 R21 2.63214 -0.00001 0.00000 -0.00005 -0.00005 2.63208 R22 2.68509 0.00000 0.00000 -0.00001 -0.00001 2.68508 R23 2.68508 0.00000 0.00000 0.00000 0.00000 2.68508 R24 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 R25 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 A1 2.06877 0.00000 0.00000 0.00002 0.00002 2.06879 A2 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09656 A3 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A4 2.10500 0.00000 0.00000 0.00006 0.00006 2.10505 A5 2.07651 0.00000 0.00000 0.00000 0.00000 2.07652 A6 1.69939 0.00000 0.00000 -0.00011 -0.00011 1.69929 A7 2.02400 0.00000 0.00000 0.00000 0.00000 2.02401 A8 1.64511 0.00000 0.00000 -0.00008 -0.00008 1.64503 A9 1.73705 0.00000 0.00000 0.00004 0.00004 1.73708 A10 2.10510 0.00000 0.00000 -0.00005 -0.00005 2.10505 A11 2.07654 0.00000 0.00000 -0.00002 -0.00002 2.07652 A12 1.69922 0.00000 0.00000 0.00007 0.00007 1.69929 A13 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A14 1.64492 0.00000 0.00000 0.00011 0.00011 1.64503 A15 1.73709 0.00000 0.00000 -0.00001 -0.00001 1.73708 A16 2.06882 0.00000 0.00000 -0.00002 -0.00002 2.06879 A17 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A18 2.09654 0.00000 0.00000 0.00001 0.00001 2.09656 A19 1.92308 0.00000 0.00000 -0.00001 -0.00001 1.92307 A20 1.88513 0.00000 0.00000 0.00002 0.00002 1.88515 A21 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A22 1.83811 0.00000 0.00000 -0.00002 -0.00002 1.83810 A23 1.93714 0.00000 0.00000 0.00000 0.00000 1.93715 A24 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A25 1.96916 0.00000 0.00000 -0.00001 -0.00001 1.96915 A26 1.92306 0.00000 0.00000 0.00001 0.00001 1.92307 A27 1.88516 0.00000 0.00000 -0.00001 -0.00001 1.88515 A28 1.93716 0.00000 0.00000 -0.00001 -0.00001 1.93715 A29 1.90575 0.00000 0.00000 0.00001 0.00001 1.90575 A30 1.83808 0.00000 0.00000 0.00001 0.00001 1.83810 A31 1.54488 0.00000 0.00000 0.00017 0.00017 1.54505 A32 1.86847 0.00000 0.00000 0.00009 0.00009 1.86856 A33 1.78663 0.00000 0.00000 -0.00008 -0.00008 1.78655 A34 2.21786 0.00000 0.00000 -0.00008 -0.00008 2.21779 A35 2.03567 0.00000 0.00000 -0.00002 -0.00002 2.03565 A36 1.90141 0.00000 0.00000 -0.00001 -0.00001 1.90140 A37 1.86864 0.00000 0.00000 -0.00008 -0.00008 1.86856 A38 1.54516 0.00000 0.00000 -0.00011 -0.00011 1.54505 A39 1.78656 0.00000 0.00000 -0.00001 -0.00001 1.78655 A40 2.21773 0.00000 0.00000 0.00006 0.00006 2.21779 A41 1.90139 0.00000 0.00000 0.00001 0.00001 1.90140 A42 2.03561 0.00000 0.00000 0.00004 0.00004 2.03565 A43 1.84819 0.00000 0.00000 -0.00001 -0.00001 1.84818 A44 1.84819 0.00000 0.00000 -0.00001 -0.00001 1.84818 A45 1.87199 0.00000 0.00000 -0.00001 -0.00001 1.87199 A46 1.91837 0.00000 0.00000 0.00002 0.00002 1.91839 A47 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A48 1.91837 0.00000 0.00000 0.00002 0.00002 1.91839 A49 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A50 1.92832 0.00000 0.00000 -0.00001 -0.00001 1.92830 D1 -0.58331 0.00000 0.00000 0.00011 0.00011 -0.58320 D2 2.98794 0.00000 0.00000 -0.00005 -0.00005 2.98789 D3 1.15170 0.00000 0.00000 -0.00003 -0.00003 1.15166 D4 2.80625 0.00000 0.00000 0.00009 0.00009 2.80633 D5 0.09431 0.00000 0.00000 -0.00008 -0.00008 0.09424 D6 -1.74193 0.00000 0.00000 -0.00006 -0.00006 -1.74199 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.89450 0.00000 0.00000 0.00002 0.00002 -2.89449 D9 2.89447 0.00000 0.00000 0.00001 0.00001 2.89448 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 2.72875 0.00000 0.00000 -0.00032 -0.00032 2.72843 D12 -1.55521 0.00000 0.00000 -0.00033 -0.00034 -1.55554 D13 0.55293 0.00000 0.00000 -0.00032 -0.00032 0.55261 D14 -0.83020 0.00000 0.00000 -0.00016 -0.00016 -0.83036 D15 1.16903 0.00000 0.00000 -0.00017 -0.00017 1.16886 D16 -3.00602 0.00000 0.00000 -0.00016 -0.00016 -3.00618 D17 0.96327 0.00000 0.00000 -0.00016 -0.00016 0.96311 D18 2.96249 0.00000 0.00000 -0.00017 -0.00017 2.96232 D19 -1.21255 0.00000 0.00000 -0.00016 -0.00016 -1.21271 D20 -0.99608 0.00000 0.00000 -0.00017 -0.00017 -0.99624 D21 3.04395 0.00000 0.00000 -0.00017 -0.00017 3.04378 D22 1.00255 0.00000 0.00000 -0.00019 -0.00019 1.00236 D23 1.12678 0.00000 0.00000 -0.00014 -0.00014 1.12664 D24 -1.11638 0.00000 0.00000 -0.00015 -0.00015 -1.11653 D25 3.12540 0.00000 0.00000 -0.00016 -0.00016 3.12524 D26 -3.11021 0.00000 0.00000 -0.00015 -0.00015 -3.11036 D27 0.92981 0.00000 0.00000 -0.00016 -0.00016 0.92966 D28 -1.11159 0.00000 0.00000 -0.00017 -0.00017 -1.11176 D29 0.58309 0.00000 0.00000 0.00011 0.00011 0.58320 D30 -2.80641 0.00000 0.00000 0.00008 0.00008 -2.80633 D31 -2.98782 0.00000 0.00000 -0.00007 -0.00007 -2.98789 D32 -0.09413 0.00000 0.00000 -0.00010 -0.00010 -0.09424 D33 -1.15162 0.00000 0.00000 -0.00005 -0.00005 -1.15166 D34 1.74207 0.00000 0.00000 -0.00008 -0.00008 1.74199 D35 -0.55230 0.00000 0.00000 -0.00031 -0.00031 -0.55261 D36 -2.72812 0.00000 0.00000 -0.00030 -0.00030 -2.72843 D37 1.55586 0.00000 0.00000 -0.00032 -0.00032 1.55554 D38 3.00631 0.00000 0.00000 -0.00013 -0.00013 3.00618 D39 0.83048 0.00000 0.00000 -0.00012 -0.00012 0.83036 D40 -1.16872 0.00000 0.00000 -0.00014 -0.00014 -1.16885 D41 1.21289 0.00000 0.00000 -0.00017 -0.00017 1.21271 D42 -0.96294 0.00000 0.00000 -0.00017 -0.00017 -0.96311 D43 -2.96214 0.00000 0.00000 -0.00018 -0.00018 -2.96232 D44 -3.04363 0.00000 0.00000 -0.00015 -0.00015 -3.04378 D45 0.99639 0.00000 0.00000 -0.00015 -0.00015 0.99624 D46 -1.00223 0.00000 0.00000 -0.00013 -0.00013 -1.00236 D47 1.11666 0.00000 0.00000 -0.00013 -0.00013 1.11653 D48 -1.12650 0.00000 0.00000 -0.00013 -0.00013 -1.12664 D49 -3.12512 0.00000 0.00000 -0.00012 -0.00012 -3.12524 D50 -0.92950 0.00000 0.00000 -0.00015 -0.00015 -0.92966 D51 3.11052 0.00000 0.00000 -0.00015 -0.00015 3.11036 D52 1.11190 0.00000 0.00000 -0.00014 -0.00014 1.11176 D53 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D54 2.16772 0.00000 0.00000 0.00039 0.00039 2.16811 D55 -2.09676 0.00000 0.00000 0.00041 0.00041 -2.09636 D56 -2.16851 0.00000 0.00000 0.00040 0.00040 -2.16811 D57 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D58 2.01830 0.00000 0.00000 0.00042 0.00042 2.01872 D59 2.09594 0.00000 0.00000 0.00042 0.00042 2.09636 D60 -2.01914 0.00000 0.00000 0.00042 0.00042 -2.01872 D61 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D62 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D63 1.77021 0.00000 0.00000 0.00000 0.00000 1.77021 D64 -1.92016 0.00000 0.00000 0.00023 0.00023 -1.91993 D65 -1.77013 0.00000 0.00000 -0.00008 -0.00008 -1.77021 D66 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D67 2.59308 0.00000 0.00000 -0.00003 -0.00003 2.59305 D68 1.91981 0.00000 0.00000 0.00013 0.00013 1.91993 D69 -2.59299 0.00000 0.00000 -0.00006 -0.00006 -2.59305 D70 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D71 2.15998 0.00000 0.00000 -0.00005 -0.00005 2.15993 D72 -2.47204 0.00000 0.00000 0.00010 0.00010 -2.47194 D73 0.18561 0.00000 0.00000 -0.00010 -0.00010 0.18550 D74 -2.15985 0.00000 0.00000 -0.00008 -0.00008 -2.15993 D75 -0.18533 0.00000 0.00000 -0.00017 -0.00017 -0.18551 D76 2.47190 0.00000 0.00000 0.00004 0.00004 2.47194 D77 0.29849 0.00000 0.00000 0.00011 0.00011 0.29860 D78 -1.78657 0.00000 0.00000 0.00008 0.00008 -1.78650 D79 2.37408 0.00000 0.00000 0.00009 0.00009 2.37418 D80 -0.29860 0.00000 0.00000 0.00000 0.00000 -0.29860 D81 1.78647 0.00000 0.00000 0.00003 0.00003 1.78650 D82 -2.37420 0.00000 0.00000 0.00002 0.00002 -2.37418 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000679 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-2.677337D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4106 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5144 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0883 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2973 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5144 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0883 -DE/DX = 0.0 ! ! R10 R(3,15) 2.2977 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0863 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0975 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0978 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5571 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0975 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0978 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0809 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3839 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3928 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0809 -DE/DX = 0.0 ! ! R21 R(17,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4209 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4209 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1048 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.532 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1246 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7968 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6075 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.9755 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3681 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.9669 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.2576 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.5254 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.6134 -DE/DX = 0.0 ! ! A11 A(4,3,13) 118.9769 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3582 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.9671 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.2471 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.528 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5344 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7964 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1232 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.1845 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.0099 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.824 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.316 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9902 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1916 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.8244 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.1833 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.0119 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.9909 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1913 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.3143 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.5153 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.0555 -DE/DX = 0.0 ! ! A33 A(3,15,20) 102.3665 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.0741 -DE/DX = 0.0 ! ! A35 A(16,15,20) 116.6351 -DE/DX = 0.0 ! ! A36 A(17,15,20) 108.943 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.0653 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.5309 -DE/DX = 0.0 ! ! A39 A(2,17,19) 102.3626 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.0665 -DE/DX = 0.0 ! ! A41 A(15,17,19) 108.9416 -DE/DX = 0.0 ! ! A42 A(18,17,19) 116.6317 -DE/DX = 0.0 ! ! A43 A(17,19,21) 105.8934 -DE/DX = 0.0 ! ! A44 A(15,20,21) 105.8936 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2574 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.9145 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.6059 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.9143 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.605 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.4845 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.4213 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.1965 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.9873 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 160.786 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.4038 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.8053 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.8428 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.8411 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0023 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.3458 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -89.107 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 31.6804 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.5667 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.9805 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.2321 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.1912 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.7384 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.4742 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.0711 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.4054 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) 57.4417 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5595 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -63.964 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) 179.0723 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2021 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.2744 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) -63.6893 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.4087 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -160.7955 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.1893 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.3935 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -65.9827 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 99.8131 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -31.6442 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.31 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 89.1444 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.2488 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.583 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -66.9626 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.4933 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.1725 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.7181 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.387 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.0892 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) -57.4233 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 63.98 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5438 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) -179.0563 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.2567 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2195 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) 63.7071 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.0223 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.2011 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.1358 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.2465 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0231 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 115.6401 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.0885 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -115.6881 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0249 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0104 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 101.4255 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) -110.0171 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -101.4209 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.015 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 148.5724 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) 109.9967 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -148.5673 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) -0.01 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 123.7577 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) -141.6373 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) 10.6346 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) -123.7505 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) -10.6188 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) 141.6294 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) 17.1023 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) -102.3631 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) 136.0249 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -17.1083 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) 102.3572 -DE/DX = 0.0 ! ! 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02,0.00000009,-0.00000147|||@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 12 minutes 20.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 19:33:40 2018.