Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6968. 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 07-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60029 -0.70387 1.45257 C 0.99056 -1.35665 0.29108 C 0.99046 1.35668 0.29088 C 0.60019 0.70406 1.45244 H 0.13863 -1.24928 2.27039 H 0.13843 1.24954 2.27016 C -0.62247 -0.6998 -0.95575 H -0.29527 -1.41448 -1.68651 C -0.62241 0.69955 -0.95596 H -0.2954 1.41405 -1.68698 H 0.8362 2.43008 0.18884 H 0.8363 -2.43007 0.18918 C 2.08114 0.77125 -0.57405 H 2.01915 1.15716 -1.60834 H 3.05458 1.13666 -0.18177 C 2.08088 -0.77131 -0.57433 H 2.01787 -1.15681 -1.60873 H 3.05452 -1.13721 -0.18308 O -1.74922 -1.16425 -0.24375 O -1.74915 1.16424 -0.24409 C -2.40386 0.0001 0.32819 H -3.44946 0.00007 -0.00415 H -2.23736 0.00025 1.41335 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1419 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1419 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3994 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4115 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0431 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.888 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1487 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5336 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.121 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0101 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1118 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2366 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5078 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5351 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.12 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.0002 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.1153 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2509 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5109 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0429 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1485 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8891 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8539 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8615 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.924 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7436 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.575 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2182 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.863 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8691 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.9183 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7481 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2152 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.5664 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0986 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6386 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8089 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.34 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4165 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2095 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8076 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.0905 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6496 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4159 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2114 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3376 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1291 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1307 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4969 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0659 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7145 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0666 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7141 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3553 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.0991 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0612 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.4281 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9384 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0237 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5344 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0052 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1204 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1268 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0012 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2701 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2635 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6667 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2535 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.28 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.3498 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.482 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.9845 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.9147 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.689 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.2841 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8679 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.1391 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.456 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3039 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.7188 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.1237 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.7242 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1041 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9374 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0711 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0296 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4386 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.52 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2508 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.2713 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6738 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2675 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2546 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.3428 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9903 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4876 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.915 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.3486 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.8026 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7453 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.512 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.3608 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.0913 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.0794 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.7694 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.6827 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0079 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.5992 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.0129 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5892 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0179 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.4058 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 110.0045 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.3884 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0005 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.3929 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.1801 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.5355 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.3898 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5363 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.1709 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0369 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.9262 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.6963 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -125.0124 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0492 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3283 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.6081 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.4288 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0513 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7568 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 124.6574 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -108.2198 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7572 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -124.6574 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 108.2196 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 0.600287 -0.703867 1.452566 2 6 0 0.990556 -1.356651 0.291080 3 6 0 0.990463 1.356680 0.290876 4 6 0 0.600185 0.704055 1.452440 5 1 0 0.138628 -1.249275 2.270388 6 1 0 0.138430 1.249539 2.270156 7 6 0 -0.622468 -0.699797 -0.955752 8 1 0 -0.295270 -1.414479 -1.686513 9 6 0 -0.622409 0.699553 -0.955958 10 1 0 -0.295402 1.414054 -1.686980 11 1 0 0.836202 2.430078 0.188844 12 1 0 0.836301 -2.430071 0.189175 13 6 0 2.081143 0.771253 -0.574046 14 1 0 2.019151 1.157164 -1.608336 15 1 0 3.054581 1.136658 -0.181771 16 6 0 2.080883 -0.771305 -0.574333 17 1 0 2.017872 -1.156805 -1.608734 18 1 0 3.054522 -1.137214 -0.183076 19 8 0 -1.749215 -1.164251 -0.243754 20 8 0 -1.749147 1.164242 -0.244091 21 6 0 -2.403856 0.000096 0.328192 22 1 0 -3.449462 0.000071 -0.004147 23 1 0 -2.237361 0.000252 1.413351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388340 0.000000 3 C 2.397418 2.713331 0.000000 4 C 1.407922 2.397427 1.388333 0.000000 5 H 1.086016 2.157538 3.381581 2.167388 0.000000 6 H 2.167386 3.381581 2.157542 1.086016 2.498814 7 C 2.700952 2.141937 2.895639 3.043858 3.359936 8 H 3.340780 2.359569 3.639024 3.891407 3.984046 9 C 3.043938 2.895641 2.141907 2.700951 3.845311 10 H 3.891606 3.639123 2.359800 3.340978 4.789829 11 H 3.387368 3.791252 1.089215 2.152100 4.284516 12 H 2.152124 1.089224 3.791252 3.387379 2.492484 13 C 2.911369 2.542793 1.510099 2.510856 3.993332 14 H 3.853016 3.314371 2.169104 3.403986 4.936782 15 H 3.475939 3.271143 2.128941 2.980243 4.495391 16 C 2.510982 1.510094 2.542818 2.911522 3.477535 17 H 3.403859 2.169011 3.313864 3.852716 4.311345 18 H 2.981004 2.129068 3.271770 3.476917 3.812411 19 O 2.934214 2.798108 3.761218 3.447800 3.145169 20 O 3.447944 3.761287 2.797979 2.934169 3.963756 21 C 3.284000 3.655704 3.655559 3.283863 3.434717 22 H 4.360964 4.652055 4.651920 4.360835 4.428178 23 H 2.923964 3.676972 3.676778 2.923788 2.818005 6 7 8 9 10 6 H 0.000000 7 C 3.845173 0.000000 8 H 4.789605 1.073238 0.000000 9 C 3.359936 1.399350 2.260500 0.000000 10 H 3.984244 2.260538 2.828533 1.073237 0.000000 11 H 2.492472 3.637848 4.424682 2.536303 2.414860 12 H 4.284511 2.536279 2.414557 3.637817 4.424704 13 C 3.477409 3.101484 3.415018 2.731335 2.701811 14 H 4.311420 3.294286 3.460636 2.759138 2.330093 15 H 3.811643 4.182380 4.471471 3.782946 3.683068 16 C 3.993501 2.731062 2.701244 3.101104 3.414749 17 H 4.936454 2.758013 2.328749 3.292911 3.459288 18 H 4.496502 3.782673 3.682160 4.182210 4.471318 19 O 3.963500 1.411459 2.063522 2.291439 3.293043 20 O 3.145101 2.291399 3.293044 1.411463 2.063422 21 C 3.434465 2.304714 3.241326 2.304742 3.241261 22 H 4.427933 3.063864 3.844507 3.063894 3.844395 23 H 2.817661 2.951372 3.922032 2.951392 3.922001 11 12 13 14 15 11 H 0.000000 12 H 4.860149 0.000000 13 C 2.209882 3.518610 0.000000 14 H 2.499907 4.183113 1.105679 0.000000 15 H 2.594513 4.216625 1.111297 1.762845 0.000000 16 C 3.518597 2.209849 1.542558 2.189056 2.177732 17 H 4.182506 2.499959 2.189061 2.313969 2.893261 18 H 4.217208 2.594331 2.177744 2.892668 2.273872 19 O 4.448677 2.911120 4.304290 4.631591 5.326770 20 O 2.910980 4.448747 3.864509 4.007653 4.804211 21 C 4.052432 4.052611 4.639389 4.965072 5.598783 22 H 4.930425 4.930591 5.613118 5.815326 6.604995 23 H 4.104907 4.105177 4.815980 5.346675 5.642737 16 17 18 19 20 16 C 0.000000 17 H 1.105697 0.000000 18 H 1.111280 1.762818 0.000000 19 O 3.864368 4.006766 4.804196 0.000000 20 O 4.304013 4.630328 5.326881 2.328493 0.000000 21 C 4.639234 4.964049 5.598996 1.453059 1.453061 22 H 5.612918 5.814190 6.605092 2.074584 2.074594 23 H 4.815955 5.345913 5.643264 2.083351 2.083348 21 22 23 21 C 0.000000 22 H 1.097151 0.000000 23 H 1.097857 1.865071 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600287 0.703867 1.452566 2 6 0 -0.990556 1.356651 0.291080 3 6 0 -0.990463 -1.356680 0.290876 4 6 0 -0.600185 -0.704055 1.452440 5 1 0 -0.138628 1.249275 2.270388 6 1 0 -0.138430 -1.249539 2.270156 7 6 0 0.622468 0.699797 -0.955752 8 1 0 0.295270 1.414479 -1.686513 9 6 0 0.622409 -0.699553 -0.955958 10 1 0 0.295402 -1.414054 -1.686980 11 1 0 -0.836202 -2.430078 0.188844 12 1 0 -0.836301 2.430071 0.189175 13 6 0 -2.081143 -0.771253 -0.574046 14 1 0 -2.019151 -1.157164 -1.608336 15 1 0 -3.054581 -1.136658 -0.181771 16 6 0 -2.080883 0.771305 -0.574333 17 1 0 -2.017872 1.156805 -1.608734 18 1 0 -3.054522 1.137214 -0.183076 19 8 0 1.749215 1.164251 -0.243754 20 8 0 1.749147 -1.164242 -0.244091 21 6 0 2.403856 -0.000096 0.328192 22 1 0 3.449462 -0.000071 -0.004147 23 1 0 2.237361 -0.000252 1.413351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533707 1.0814881 0.9943417 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134377951763 1.330115977755 2.744952229532 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.134377951763 1.330115977755 2.744952229532 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.134377951763 1.330115977755 2.744952229532 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134377951763 1.330115977755 2.744952229532 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.871879406310 2.563699005692 0.550061782351 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.871879406310 2.563699005692 0.550061782351 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.871879406310 2.563699005692 0.550061782351 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.871879406310 2.563699005692 0.550061782351 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.871703967736 -2.563753492188 0.549676278220 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.871703967736 -2.563753492188 0.549676278220 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.871703967736 -2.563753492188 0.549676278220 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.871703967736 -2.563753492188 0.549676278220 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.134185358455 -1.330471018721 2.744714124039 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.134185358455 -1.330471018721 2.744714124039 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.134185358455 -1.330471018721 2.744714124039 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.134185358455 -1.330471018721 2.744714124039 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.261968813481 2.360787676383 4.290411834981 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.261968813481 2.360787676383 4.290411834981 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.261594929474 -2.361286440660 4.289973418518 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.261594929474 -2.361286440660 4.289973418518 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.176294125394 1.322424654516 -1.806109231367 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.176294125394 1.322424654516 -1.806109231367 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.176294125394 1.322424654516 -1.806109231367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.176294125394 1.322424654516 -1.806109231367 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.557979594754 2.672977943514 -3.187047389961 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.557979594754 2.672977943514 -3.187047389961 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.176182473761 -1.321963609531 -1.806498514950 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.176182473761 -1.321963609531 -1.806498514950 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.176182473761 -1.321963609531 -1.806498514950 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.176182473761 -1.321963609531 -1.806498514950 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.558228719658 -2.672174784330 -3.187929892065 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.558228719658 -2.672174784330 -3.187929892065 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.580193045787 -4.592181761169 0.356863741429 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.580193045787 -4.592181761169 0.356863741429 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.580379580643 4.592168813860 0.357489240779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.580379580643 4.592168813860 0.357489240779 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.932790400339 -1.457456668405 -1.084789428088 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.932790400339 -1.457456668405 -1.084789428088 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.932790400339 -1.457456668405 -1.084789428088 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.932790400339 -1.457456668405 -1.084789428088 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.815642541424 -2.186722777064 -3.039314270070 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.815642541424 -2.186722777064 -3.039314270070 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.772321668886 -2.147971936227 -0.343497109310 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.772321668886 -2.147971936227 -0.343497109310 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.932298897605 1.457555495657 -1.085331779488 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.932298897605 1.457555495657 -1.085331779488 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.932298897605 1.457555495657 -1.085331779488 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.932298897605 1.457555495657 -1.085331779488 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.813225320777 2.186044912779 -3.040066381071 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.813225320777 2.186044912779 -3.040066381071 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.772209918642 2.149023405003 -0.345963201913 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.772209918642 2.149023405003 -0.345963201913 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.305537428817 2.200115388787 -0.460628004205 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.305537428817 2.200115388787 -0.460628004205 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.305537428817 2.200115388787 -0.460628004205 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.305537428817 2.200115388787 -0.460628004205 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.305408664878 -2.200098683546 -0.461264841911 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.305408664878 -2.200098683546 -0.461264841911 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.305408664878 -2.200098683546 -0.461264841911 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.305408664878 -2.200098683546 -0.461264841911 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.542629502883 -0.000181638677 0.620193298595 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.542629502883 -0.000181638677 0.620193298595 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.542629502883 -0.000181638677 0.620193298595 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.542629502883 -0.000181638677 0.620193298595 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.518538485788 -0.000134513427 -0.007836394682 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.518538485788 -0.000134513427 -0.007836394682 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.227999550371 -0.000476417180 2.670846619231 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.227999550371 -0.000476417180 2.670846619231 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6123740041 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.485128286 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.77D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16390 -19.16389 -10.28645 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99338 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60825 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52806 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35579 -0.34229 Alpha occ. eigenvalues -- -0.33181 -0.32312 -0.31942 -0.27336 -0.19885 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00593 0.01909 0.07807 0.10110 0.10699 Alpha virt. eigenvalues -- 0.11332 0.12971 0.13653 0.14144 0.14559 Alpha virt. eigenvalues -- 0.16579 0.17115 0.17747 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20491 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32776 0.36081 0.43473 Alpha virt. eigenvalues -- 0.46753 0.47747 0.49766 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58341 0.60443 0.64143 0.65226 0.65946 Alpha virt. eigenvalues -- 0.68823 0.70220 0.72661 0.74489 0.77438 Alpha virt. eigenvalues -- 0.77593 0.80107 0.81625 0.83724 0.83795 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86489 0.88053 Alpha virt. eigenvalues -- 0.88424 0.89238 0.89327 0.90781 0.93824 Alpha virt. eigenvalues -- 0.94484 0.95440 0.96256 0.98254 1.02986 Alpha virt. eigenvalues -- 1.06450 1.08629 1.12203 1.14496 1.14722 Alpha virt. eigenvalues -- 1.19659 1.22466 1.23180 1.24549 1.29738 Alpha virt. eigenvalues -- 1.34488 1.37464 1.43128 1.44015 1.46365 Alpha virt. eigenvalues -- 1.47635 1.48048 1.54391 1.58079 1.63310 Alpha virt. eigenvalues -- 1.65287 1.65736 1.71049 1.72675 1.75627 Alpha virt. eigenvalues -- 1.76379 1.78710 1.85416 1.86716 1.89049 Alpha virt. eigenvalues -- 1.90428 1.93705 1.97116 1.98520 1.99432 Alpha virt. eigenvalues -- 2.01704 2.02780 2.02909 2.07055 2.09498 Alpha virt. eigenvalues -- 2.12026 2.15210 2.17241 2.19875 2.24164 Alpha virt. eigenvalues -- 2.24891 2.28818 2.29750 2.31933 2.32814 Alpha virt. eigenvalues -- 2.36718 2.40700 2.41056 2.44801 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51510 2.54843 2.59472 2.63291 Alpha virt. eigenvalues -- 2.65855 2.68554 2.69545 2.70090 2.73517 Alpha virt. eigenvalues -- 2.75550 2.83976 2.85333 2.86960 2.93932 Alpha virt. eigenvalues -- 3.12534 3.13301 4.01600 4.11850 4.15141 Alpha virt. eigenvalues -- 4.24724 4.28719 4.39003 4.42132 4.46476 Alpha virt. eigenvalues -- 4.52192 4.64574 4.89269 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16390 -19.16389 -10.28645 -10.24268 -10.24214 1 1 C 1S 0.00003 -0.00001 -0.00006 -0.00014 0.00016 2 2S 0.00006 -0.00005 -0.00013 -0.00024 0.00048 3 2PX 0.00006 -0.00001 -0.00009 -0.00004 0.00000 4 2PY 0.00002 0.00001 0.00002 0.00005 0.00004 5 2PZ -0.00003 0.00000 -0.00001 0.00016 -0.00016 6 3S -0.00072 0.00058 0.00131 -0.00004 -0.00143 7 3PX -0.00005 0.00004 0.00006 0.00006 -0.00032 8 3PY 0.00023 -0.00016 0.00025 -0.00031 0.00161 9 3PZ 0.00026 -0.00016 -0.00036 -0.00015 -0.00004 10 4XX 0.00007 -0.00003 -0.00011 -0.00013 0.00018 11 4YY 0.00006 -0.00001 -0.00006 -0.00013 0.00015 12 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 0.00011 13 4XY 0.00001 -0.00001 0.00002 -0.00006 0.00008 14 4XZ -0.00002 0.00000 0.00002 -0.00006 0.00005 15 4YZ -0.00001 0.00001 -0.00001 -0.00004 -0.00003 16 2 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 17 2S -0.00010 0.00000 0.00017 -0.00048 0.00101 18 2PX 0.00007 0.00002 0.00002 -0.00004 -0.00003 19 2PY 0.00000 0.00001 -0.00004 0.00005 -0.00009 20 2PZ 0.00002 0.00000 0.00000 -0.00005 0.00014 21 3S 0.00093 -0.00016 -0.00123 0.00202 -0.00437 22 3PX -0.00023 -0.00012 -0.00029 0.00111 -0.00154 23 3PY -0.00035 0.00011 0.00060 -0.00031 0.00116 24 3PZ -0.00031 -0.00013 -0.00042 -0.00013 -0.00011 25 4XX 0.00004 -0.00001 0.00004 -0.00004 0.00007 26 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 27 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 28 4XY 0.00002 0.00001 0.00004 -0.00010 0.00017 29 4XZ 0.00001 -0.00001 -0.00003 -0.00010 0.00014 30 4YZ 0.00002 0.00001 0.00001 0.00001 -0.00004 31 3 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 32 2S 0.00004 -0.00010 0.00017 -0.00048 -0.00101 33 2PX 0.00000 0.00007 0.00002 -0.00005 0.00003 34 2PY -0.00001 0.00000 0.00004 -0.00005 -0.00009 35 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 36 3S -0.00044 0.00084 -0.00123 0.00200 0.00438 37 3PX -0.00004 -0.00026 -0.00029 0.00110 0.00155 38 3PY -0.00021 0.00030 -0.00060 0.00031 0.00117 39 3PZ -0.00003 -0.00034 -0.00042 -0.00013 0.00011 40 4XX -0.00002 0.00004 0.00004 -0.00004 -0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 42 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 43 4XY 0.00000 -0.00002 -0.00004 0.00010 0.00017 44 4XZ -0.00001 0.00000 -0.00003 -0.00010 -0.00014 45 4YZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 46 4 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 47 2S -0.00007 0.00005 -0.00013 -0.00024 -0.00048 48 2PX -0.00002 0.00005 -0.00009 -0.00004 0.00000 49 2PY 0.00000 -0.00002 -0.00002 -0.00005 0.00004 50 2PZ 0.00001 -0.00003 -0.00001 0.00016 0.00016 51 3S 0.00077 -0.00051 0.00131 -0.00005 0.00142 52 3PX 0.00005 -0.00004 0.00006 0.00006 0.00032 53 3PY 0.00022 -0.00018 -0.00025 0.00030 0.00161 54 3PZ -0.00023 0.00019 -0.00036 -0.00015 0.00004 55 4XX -0.00005 0.00006 -0.00011 -0.00013 -0.00018 56 4YY -0.00003 0.00005 -0.00006 -0.00013 -0.00015 57 4ZZ -0.00002 0.00003 -0.00004 -0.00011 -0.00011 58 4XY 0.00002 -0.00001 -0.00002 0.00006 0.00008 59 4XZ 0.00000 -0.00002 0.00002 -0.00006 -0.00005 60 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 61 5 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 62 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 63 6 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 64 2S 0.00002 -0.00002 -0.00023 -0.00002 0.00006 65 7 C 1S 0.00000 -0.00001 -0.00015 0.70368 -0.70084 66 2S 0.00023 0.00011 -0.00042 0.03478 -0.03574 67 2PX 0.00028 0.00000 0.00001 0.00032 -0.00027 68 2PY 0.00015 0.00005 0.00014 0.00022 0.00013 69 2PZ 0.00017 0.00000 0.00000 0.00053 -0.00063 70 3S -0.00209 -0.00018 0.00097 -0.00811 0.02100 71 3PX -0.00118 0.00028 0.00072 0.00015 0.00040 72 3PY -0.00072 -0.00014 -0.00052 -0.00077 -0.00507 73 3PZ -0.00078 0.00026 0.00075 -0.00104 0.00366 74 4XX 0.00014 -0.00002 0.00007 -0.00635 0.00604 75 4YY 0.00011 -0.00009 -0.00004 -0.00638 0.00571 76 4ZZ 0.00006 -0.00002 -0.00006 -0.00634 0.00599 77 4XY 0.00009 0.00003 -0.00004 0.00007 0.00005 78 4XZ 0.00008 0.00000 0.00015 0.00017 -0.00015 79 4YZ 0.00006 0.00004 0.00001 -0.00011 0.00003 80 8 H 1S 0.00010 0.00008 0.00006 -0.00022 0.00011 81 2S 0.00007 0.00013 0.00034 0.00161 -0.00052 82 9 C 1S -0.00001 0.00000 -0.00015 0.70048 0.70404 83 2S 0.00003 0.00025 -0.00042 0.03462 0.03590 84 2PX -0.00009 0.00027 0.00001 0.00032 0.00027 85 2PY 0.00000 -0.00016 -0.00014 -0.00022 0.00013 86 2PZ -0.00005 0.00016 0.00000 0.00053 0.00063 87 3S 0.00046 -0.00205 0.00097 -0.00801 -0.02103 88 3PX 0.00062 -0.00104 0.00072 0.00015 -0.00040 89 3PY -0.00008 0.00073 0.00052 0.00079 -0.00507 90 3PZ 0.00049 -0.00066 0.00075 -0.00103 -0.00367 91 4XX -0.00006 0.00013 0.00007 -0.00632 -0.00607 92 4YY -0.00012 0.00008 -0.00004 -0.00636 -0.00574 93 4ZZ -0.00004 0.00005 -0.00006 -0.00631 -0.00602 94 4XY -0.00001 -0.00010 0.00004 -0.00007 0.00005 95 4XZ -0.00003 0.00007 0.00015 0.00017 0.00015 96 4YZ -0.00002 -0.00007 -0.00001 0.00011 0.00003 97 10 H 1S 0.00005 0.00011 0.00006 -0.00022 -0.00011 98 2S 0.00010 0.00011 0.00034 0.00161 0.00053 99 11 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 100 2S -0.00004 0.00003 -0.00016 -0.00016 -0.00019 101 12 H 1S 0.00002 0.00000 0.00001 -0.00010 0.00014 102 2S 0.00004 -0.00003 -0.00016 -0.00016 0.00019 103 13 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00004 104 2S -0.00005 0.00013 -0.00005 -0.00012 -0.00011 105 2PX -0.00001 0.00001 -0.00001 -0.00014 -0.00013 106 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 107 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 108 3S 0.00042 -0.00091 0.00014 0.00027 -0.00031 109 3PX 0.00024 -0.00046 0.00022 0.00036 0.00039 110 3PY 0.00015 -0.00001 0.00017 -0.00004 -0.00019 111 3PZ 0.00003 -0.00012 0.00008 -0.00035 -0.00053 112 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 113 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 114 4ZZ 0.00000 0.00003 -0.00001 -0.00003 -0.00003 115 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 116 4XZ 0.00001 -0.00003 0.00002 -0.00002 -0.00001 117 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 118 14 H 1S -0.00003 0.00006 -0.00002 -0.00005 -0.00005 119 2S 0.00001 -0.00003 0.00006 -0.00037 -0.00027 120 15 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 121 2S 0.00006 -0.00008 0.00008 0.00039 0.00043 122 16 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 123 2S 0.00014 -0.00001 -0.00005 -0.00012 0.00011 124 2PX 0.00001 -0.00001 -0.00001 -0.00014 0.00013 125 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 126 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 127 3S -0.00100 0.00013 0.00014 0.00028 0.00031 128 3PX -0.00051 0.00009 0.00023 0.00037 -0.00039 129 3PY 0.00006 -0.00014 -0.00017 0.00004 -0.00019 130 3PZ -0.00012 -0.00001 0.00008 -0.00035 0.00053 131 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 132 4YY 0.00003 0.00001 -0.00003 -0.00006 0.00005 133 4ZZ 0.00003 0.00000 -0.00001 -0.00003 0.00003 134 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 135 4XZ -0.00003 0.00000 0.00002 -0.00002 0.00001 136 4YZ -0.00001 0.00000 -0.00001 0.00002 -0.00006 137 17 H 1S 0.00007 -0.00001 -0.00002 -0.00005 0.00005 138 2S -0.00003 0.00001 0.00006 -0.00037 0.00027 139 18 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 140 2S -0.00010 0.00003 0.00008 0.00039 -0.00042 141 19 O 1S 0.98114 0.15119 -0.00008 -0.00004 0.00015 142 2S 0.02542 0.00398 -0.00008 0.00002 0.00046 143 2PX -0.00024 -0.00003 -0.00008 0.00008 -0.00005 144 2PY -0.00085 -0.00012 0.00000 -0.00003 -0.00004 145 2PZ -0.00009 0.00000 -0.00006 0.00007 -0.00001 146 3S 0.01289 0.00183 0.00171 0.00047 -0.00429 147 3PX -0.00039 0.00004 0.00059 -0.00046 0.00080 148 3PY -0.00036 -0.00016 0.00011 0.00059 0.00050 149 3PZ -0.00015 -0.00001 0.00043 -0.00024 0.00001 150 4XX -0.00810 -0.00123 -0.00019 -0.00020 0.00042 151 4YY -0.00816 -0.00129 -0.00051 -0.00005 0.00042 152 4ZZ -0.00809 -0.00122 -0.00007 -0.00009 0.00036 153 4XY 0.00001 -0.00001 0.00017 -0.00009 0.00015 154 4XZ -0.00003 -0.00003 -0.00017 -0.00028 0.00034 155 4YZ 0.00002 0.00000 0.00018 -0.00005 0.00012 156 20 O 1S -0.15118 0.98114 -0.00008 -0.00004 -0.00015 157 2S -0.00386 0.02544 -0.00008 0.00002 -0.00046 158 2PX 0.00004 -0.00024 -0.00008 0.00008 0.00005 159 2PY -0.00015 0.00085 0.00000 0.00003 -0.00004 160 2PZ 0.00003 -0.00009 -0.00006 0.00007 0.00001 161 3S -0.00213 0.01285 0.00171 0.00046 0.00429 162 3PX 0.00016 -0.00036 0.00059 -0.00045 -0.00080 163 3PY 0.00004 0.00039 -0.00011 -0.00060 0.00050 164 3PZ 0.00004 -0.00014 0.00043 -0.00024 -0.00001 165 4XX 0.00127 -0.00809 -0.00019 -0.00019 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3PZ 0.59990 165 4XX 0.00218 166 4YY -0.00149 167 4ZZ -0.00786 168 4XY 0.00778 169 4XZ 0.00380 170 4YZ 0.00596 171 21 C 1S 1.99201 172 2S 0.71441 173 2PX 0.70982 174 2PY 0.51692 175 2PZ 0.73150 176 3S 0.46943 177 3PX 0.23155 178 3PY 0.10868 179 3PZ 0.24867 180 4XX 0.01212 181 4YY 0.00097 182 4ZZ 0.01387 183 4XY 0.01753 184 4XZ 0.00775 185 4YZ 0.01664 186 22 H 1S 0.53920 187 2S 0.31089 188 23 H 1S 0.53879 189 2S 0.31009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882565 0.527971 -0.040481 0.551408 0.368952 -0.050670 2 C 0.527971 5.034150 -0.023542 -0.040471 -0.050519 0.005936 3 C -0.040481 -0.023542 5.034167 0.527933 0.005938 -0.050520 4 C 0.551408 -0.040471 0.527933 4.882680 -0.050675 0.368952 5 H 0.368952 -0.050519 0.005938 -0.050675 0.612712 -0.007235 6 H -0.050670 0.005936 -0.050520 0.368952 -0.007235 0.612709 7 C -0.021704 0.159163 -0.012650 -0.036087 0.000658 0.000524 8 H 0.000171 -0.034840 0.002269 0.001387 -0.000176 0.000013 9 C -0.036074 -0.012659 0.159162 -0.021706 0.000524 0.000658 10 H 0.001385 0.002269 -0.034826 0.000172 0.000013 -0.000176 11 H 0.006848 0.000278 0.361987 -0.036900 -0.000140 -0.007366 12 H -0.036895 0.361985 0.000278 0.006848 -0.007366 -0.000140 13 C -0.029298 -0.038514 0.365887 -0.024939 -0.000132 0.005176 14 H 0.000770 0.002023 -0.039141 0.004051 0.000015 -0.000175 15 H 0.002370 0.002068 -0.033036 -0.006297 0.000005 -0.000024 16 C -0.024935 0.365915 -0.038498 -0.029313 0.005177 -0.000131 17 H 0.004049 -0.039178 0.002016 0.000771 -0.000175 0.000015 18 H -0.006283 -0.033017 0.002077 0.002363 -0.000024 0.000006 19 O 0.003095 -0.032983 -0.000167 0.002957 0.000094 -0.000046 20 O 0.002953 -0.000166 -0.032986 0.003097 -0.000046 0.000094 21 C -0.000112 0.000364 0.000364 -0.000112 -0.000235 -0.000235 22 H 0.000462 -0.000134 -0.000134 0.000462 -0.000005 -0.000005 23 H -0.000764 0.001404 0.001404 -0.000764 0.001128 0.001129 7 8 9 10 11 12 1 C -0.021704 0.000171 -0.036074 0.001385 0.006848 -0.036895 2 C 0.159163 -0.034840 -0.012659 0.002269 0.000278 0.361985 3 C -0.012650 0.002269 0.159162 -0.034826 0.361987 0.000278 4 C -0.036087 0.001387 -0.021706 0.000172 -0.036900 0.006848 5 H 0.000658 -0.000176 0.000524 0.000013 -0.000140 -0.007366 6 H 0.000524 0.000013 0.000658 -0.000176 -0.007366 -0.000140 7 C 4.932067 0.367971 0.471421 -0.040672 0.001638 -0.014491 8 H 0.367971 0.562685 -0.040677 -0.001620 -0.000062 -0.000545 9 C 0.471421 -0.040677 4.932028 0.367988 -0.014489 0.001638 10 H -0.040672 -0.001620 0.367988 0.562679 -0.000545 -0.000062 11 H 0.001638 -0.000062 -0.014489 -0.000545 0.607343 -0.000004 12 H -0.014491 -0.000545 0.001638 -0.000062 -0.000004 0.607347 13 C -0.012987 0.000143 -0.025158 -0.002542 -0.051160 0.005494 14 H 0.000641 -0.000585 -0.006419 0.008615 -0.001369 -0.000179 15 H 0.000493 0.000025 0.002911 -0.000343 -0.000896 -0.000119 16 C -0.025150 -0.002555 -0.012983 0.000141 0.005493 -0.051168 17 H -0.006440 0.008639 0.000643 -0.000587 -0.000179 -0.001361 18 H 0.002912 -0.000344 0.000493 0.000025 -0.000119 -0.000901 19 O 0.226598 -0.034806 -0.036305 0.002058 -0.000020 0.001669 20 O -0.036310 0.002058 0.226607 -0.034817 0.001669 -0.000020 21 C -0.053337 0.005552 -0.053343 0.005552 -0.000118 -0.000118 22 H 0.004158 0.000066 0.004159 0.000066 0.000001 0.000001 23 H 0.003748 -0.000345 0.003749 -0.000345 -0.000006 -0.000006 13 14 15 16 17 18 1 C -0.029298 0.000770 0.002370 -0.024935 0.004049 -0.006283 2 C -0.038514 0.002023 0.002068 0.365915 -0.039178 -0.033017 3 C 0.365887 -0.039141 -0.033036 -0.038498 0.002016 0.002077 4 C -0.024939 0.004051 -0.006297 -0.029313 0.000771 0.002363 5 H -0.000132 0.000015 0.000005 0.005177 -0.000175 -0.000024 6 H 0.005176 -0.000175 -0.000024 -0.000131 0.000015 0.000006 7 C -0.012987 0.000641 0.000493 -0.025150 -0.006440 0.002912 8 H 0.000143 -0.000585 0.000025 -0.002555 0.008639 -0.000344 9 C -0.025158 -0.006419 0.002911 -0.012983 0.000643 0.000493 10 H -0.002542 0.008615 -0.000343 0.000141 -0.000587 0.000025 11 H -0.051160 -0.001369 -0.000896 0.005493 -0.000179 -0.000119 12 H 0.005494 -0.000179 -0.000119 -0.051168 -0.001361 -0.000901 13 C 5.086053 0.359026 0.363281 0.334359 -0.030679 -0.035432 14 H 0.359026 0.627237 -0.042681 -0.030681 -0.012257 0.004903 15 H 0.363281 -0.042681 0.608954 -0.035438 0.004908 -0.011026 16 C 0.334359 -0.030681 -0.035438 5.086063 0.359014 0.363279 17 H -0.030679 -0.012257 0.004908 0.359014 0.627313 -0.042694 18 H -0.035432 0.004903 -0.011026 0.363279 -0.042694 0.608947 19 O 0.000257 -0.000005 -0.000001 0.000865 0.000187 -0.000042 20 O 0.000867 0.000186 -0.000042 0.000257 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 19 20 21 22 23 1 C 0.003095 0.002953 -0.000112 0.000462 -0.000764 2 C -0.032983 -0.000166 0.000364 -0.000134 0.001404 3 C -0.000167 -0.032986 0.000364 -0.000134 0.001404 4 C 0.002957 0.003097 -0.000112 0.000462 -0.000764 5 H 0.000094 -0.000046 -0.000235 -0.000005 0.001128 6 H -0.000046 0.000094 -0.000235 -0.000005 0.001129 7 C 0.226598 -0.036310 -0.053337 0.004158 0.003748 8 H -0.034806 0.002058 0.005552 0.000066 -0.000345 9 C -0.036305 0.226607 -0.053343 0.004159 0.003749 10 H 0.002058 -0.034817 0.005552 0.000066 -0.000345 11 H -0.000020 0.001669 -0.000118 0.000001 -0.000006 12 H 0.001669 -0.000020 -0.000118 0.000001 -0.000006 13 C 0.000257 0.000867 -0.000034 0.000005 -0.000039 14 H -0.000005 0.000186 -0.000011 0.000000 -0.000003 15 H -0.000001 -0.000042 0.000001 0.000000 0.000002 16 C 0.000865 0.000257 -0.000034 0.000005 -0.000039 17 H 0.000187 -0.000005 -0.000011 0.000000 -0.000003 18 H -0.000042 -0.000001 0.000001 0.000000 0.000002 19 O 8.234614 -0.040877 0.250633 -0.037540 -0.044661 20 O -0.040877 8.234616 0.250644 -0.037540 -0.044664 21 C 0.250633 0.250644 4.669273 0.355661 0.361529 22 H -0.037540 -0.037540 0.355661 0.620083 -0.059681 23 H -0.044661 -0.044664 0.361529 -0.059681 0.626106 Mulliken charges: 1 1 C -0.105783 2 C -0.157504 3 C -0.157503 4 C -0.105819 5 H 0.121511 6 H 0.121510 7 C 0.087837 8 H 0.165576 9 C 0.087833 10 H 0.165572 11 H 0.128114 12 H 0.128114 13 C -0.269633 14 H 0.126038 15 H 0.144884 16 C -0.269643 17 H 0.126016 18 H 0.144877 19 O -0.495575 20 O -0.495575 21 C 0.208124 22 H 0.149909 23 H 0.151119 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015728 2 C -0.029390 3 C -0.029389 4 C 0.015691 7 C 0.253413 9 C 0.253405 13 C 0.001289 16 C 0.001250 19 O -0.495575 20 O -0.495575 21 C 0.509152 APT charges: 1 1 C -0.497393 2 C -0.482185 3 C -0.482192 4 C -0.497418 5 H 0.489255 6 H 0.489235 7 C -0.353736 8 H 0.483221 9 C -0.353853 10 H 0.483315 11 H 0.466561 12 H 0.466545 13 C -0.946005 14 H 0.407927 15 H 0.558064 16 C -0.945826 17 H 0.407639 18 H 0.558219 19 O -0.332992 20 O -0.333024 21 C -0.524146 22 H 0.634374 23 H 0.304416 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008139 2 C -0.015639 3 C -0.015630 4 C -0.008184 7 C 0.129484 9 C 0.129461 13 C 0.019986 16 C 0.020032 19 O -0.332992 20 O -0.333024 21 C 0.414645 Electronic spatial extent (au): = 1410.8495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4382 Y= 0.0001 Z= -0.6644 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6261 YY= -66.2823 ZZ= -62.7787 XY= -0.0005 XZ= 3.8726 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0637 YY= -1.7199 ZZ= 1.7837 XY= -0.0005 XZ= 3.8726 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3699 YYY= 0.0010 ZZZ= -3.1524 XYY= -4.3887 XXY= -0.0008 XXZ= 2.3023 XZZ= 9.7997 YZZ= -0.0018 YYZ= -2.9569 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6591 YYYY= -455.1692 ZZZZ= -374.1991 XXXY= -0.0070 XXXZ= 9.5872 YYYX= -0.0007 YYYZ= 0.0010 ZZZX= 10.5824 ZZZY= 0.0092 XXYY= -266.3647 XXZZ= -239.5772 YYZZ= -133.2970 XXYZ= -0.0024 YYXZ= 2.6198 ZZXY= 0.0018 N-N= 6.586123740041D+02 E-N=-2.482294116048D+03 KE= 4.957894043778D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163903 29.027133 2 O -19.163891 29.027146 3 O -10.286450 15.889738 4 O -10.242680 15.882573 5 O -10.242145 15.893709 6 O -10.187132 15.882496 7 O -10.187126 15.888544 8 O -10.186831 15.885200 9 O -10.186666 15.891330 10 O -10.168969 15.876888 11 O -10.168460 15.886271 12 O -1.082297 2.281174 13 O -0.993381 2.765542 14 O -0.837194 1.387789 15 O -0.757767 1.701605 16 O -0.738133 1.479151 17 O -0.733942 1.508636 18 O -0.638593 1.878889 19 O -0.608255 1.657766 20 O -0.605052 1.474908 21 O -0.588938 1.404279 22 O -0.528064 1.220330 23 O -0.500994 1.094679 24 O -0.491875 1.131608 25 O -0.473668 1.379789 26 O -0.455837 1.073709 27 O -0.443106 1.579215 28 O -0.425373 1.499148 29 O -0.410449 1.463189 30 O -0.399141 1.225082 31 O -0.392711 1.412437 32 O -0.383723 1.619309 33 O -0.360434 1.478055 34 O -0.355790 1.406931 35 O -0.342287 2.175729 36 O -0.331815 1.831460 37 O -0.323118 1.599948 38 O -0.319418 1.390274 39 O -0.273361 1.543244 40 O -0.198848 1.477174 41 O -0.186874 1.722625 42 V 0.005929 1.530678 43 V 0.019091 1.559271 44 V 0.078067 0.905455 45 V 0.101099 1.301816 46 V 0.106988 1.766104 47 V 0.113316 0.960007 48 V 0.129705 1.412462 49 V 0.136532 1.020831 50 V 0.141444 1.650751 51 V 0.145589 1.326831 52 V 0.165785 1.506638 53 V 0.171154 1.265937 54 V 0.177473 2.081536 55 V 0.186054 1.325682 56 V 0.194000 1.257363 57 V 0.201049 1.189862 58 V 0.204910 1.857967 59 V 0.242652 1.294866 60 V 0.243555 1.344135 61 V 0.246198 1.479945 62 V 0.309025 1.659746 63 V 0.313262 1.479106 64 V 0.327757 1.969923 65 V 0.360808 2.360520 66 V 0.434734 1.985484 67 V 0.467527 1.773472 68 V 0.477470 1.914331 69 V 0.497657 1.772998 70 V 0.506205 2.037209 71 V 0.524941 2.185509 72 V 0.535793 2.539189 73 V 0.537511 1.838500 74 V 0.567303 1.920702 75 V 0.568553 2.043414 76 V 0.577419 1.970491 77 V 0.583410 2.334083 78 V 0.604425 2.045865 79 V 0.641429 2.022102 80 V 0.652262 2.614620 81 V 0.659460 2.489646 82 V 0.688227 2.482770 83 V 0.702203 2.264453 84 V 0.726614 2.406946 85 V 0.744891 2.523281 86 V 0.774384 2.631215 87 V 0.775929 2.353924 88 V 0.801071 2.692899 89 V 0.816248 2.476658 90 V 0.837241 2.554472 91 V 0.837946 2.585514 92 V 0.848578 2.557173 93 V 0.848776 2.768200 94 V 0.863249 2.746171 95 V 0.864887 2.527271 96 V 0.880534 2.371514 97 V 0.884238 2.798275 98 V 0.892377 2.699245 99 V 0.893271 2.452278 100 V 0.907808 2.747613 101 V 0.938235 2.572549 102 V 0.944837 2.524128 103 V 0.954402 2.755024 104 V 0.962557 2.530645 105 V 0.982538 2.441106 106 V 1.029865 2.690150 107 V 1.064502 2.450769 108 V 1.086294 2.994119 109 V 1.122026 2.877159 110 V 1.144963 2.503068 111 V 1.147221 2.554103 112 V 1.196592 2.585919 113 V 1.224662 2.451473 114 V 1.231804 2.876541 115 V 1.245490 2.478633 116 V 1.297382 2.511313 117 V 1.344881 2.607571 118 V 1.374638 3.124363 119 V 1.431280 2.578149 120 V 1.440155 2.656637 121 V 1.463647 2.576164 122 V 1.476345 2.705712 123 V 1.480478 2.654435 124 V 1.543913 2.793906 125 V 1.580786 2.915911 126 V 1.633097 2.802670 127 V 1.652869 2.866757 128 V 1.657361 2.802463 129 V 1.710492 2.860736 130 V 1.726755 2.975208 131 V 1.756275 2.871096 132 V 1.763791 3.101108 133 V 1.787100 3.000132 134 V 1.854161 3.079474 135 V 1.867164 3.243983 136 V 1.890491 3.359164 137 V 1.904277 3.244875 138 V 1.937047 3.850828 139 V 1.971161 3.351486 140 V 1.985199 3.390051 141 V 1.994324 3.627210 142 V 2.017040 3.348436 143 V 2.027800 3.710335 144 V 2.029086 3.573647 145 V 2.070547 3.515264 146 V 2.094977 3.415793 147 V 2.120258 3.509930 148 V 2.152096 3.660039 149 V 2.172405 3.668795 150 V 2.198753 3.524755 151 V 2.241637 3.550306 152 V 2.248906 3.642934 153 V 2.288184 3.667231 154 V 2.297504 3.636208 155 V 2.319331 3.622496 156 V 2.328139 3.671586 157 V 2.367185 3.732948 158 V 2.407004 3.698399 159 V 2.410560 3.830598 160 V 2.448008 3.862666 161 V 2.458519 3.838862 162 V 2.462206 3.861121 163 V 2.515100 3.921327 164 V 2.548433 4.010537 165 V 2.594716 4.321016 166 V 2.632910 4.380386 167 V 2.658550 4.255659 168 V 2.685543 4.264930 169 V 2.695455 4.394543 170 V 2.700898 4.328716 171 V 2.735168 4.248725 172 V 2.755498 4.280725 173 V 2.839756 4.447227 174 V 2.853332 4.627157 175 V 2.869597 4.634607 176 V 2.939321 4.756121 177 V 3.125343 4.954502 178 V 3.133015 4.821327 179 V 4.015997 10.859658 180 V 4.118498 10.602691 181 V 4.151405 10.153271 182 V 4.247240 10.260213 183 V 4.287190 10.375209 184 V 4.390031 10.569019 185 V 4.421323 10.507746 186 V 4.464760 10.424817 187 V 4.521921 10.546766 188 V 4.645736 10.712876 189 V 4.892691 11.636531 Total kinetic energy from orbitals= 4.957894043778D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.797 0.001 173.582 -16.428 -0.003 165.683 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 0.004969746 0.015262776 0.013718539 2 6 -0.011021376 0.001637861 -0.018295399 3 6 -0.011016935 -0.001647327 -0.018303244 4 6 0.004965508 -0.015261138 0.013732238 5 1 -0.001479366 -0.000386331 -0.000141892 6 1 -0.001480570 0.000385970 -0.000141412 7 6 -0.004283600 -0.014670116 0.020488537 8 1 -0.000365157 0.003906938 -0.011765291 9 6 -0.004291505 0.014674963 0.020498023 10 1 -0.000345715 -0.003916024 -0.011766292 11 1 0.001643626 0.000158588 0.003601461 12 1 0.001646365 -0.000153970 0.003606983 13 6 0.014067015 0.008920743 -0.000090042 14 1 -0.000775206 0.000225438 0.004950227 15 1 -0.005670484 -0.002520351 -0.003756408 16 6 0.014050461 -0.008920140 -0.000119667 17 1 -0.000763268 -0.000224806 0.004954183 18 1 -0.005669141 0.002521631 -0.003740922 19 8 -0.003983901 0.018078308 -0.000477244 20 8 -0.004005350 -0.018074823 -0.000462258 21 6 0.022871875 0.000001100 -0.021294725 22 1 -0.000564570 0.000001867 0.007630610 23 1 -0.008498454 -0.000001158 -0.002826007 ------------------------------------------------------------------- Cartesian Forces: Max 0.022871875 RMS 0.009303458 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015477608 RMS 0.003592651 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04161 0.00021 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02300 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03486 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05194 0.05539 0.07205 0.07279 0.07505 Eigenvalues --- 0.07652 0.07883 0.08527 0.09268 0.09516 Eigenvalues --- 0.09587 0.10109 0.10658 0.10978 0.11818 Eigenvalues --- 0.11897 0.12701 0.14579 0.18654 0.19124 Eigenvalues --- 0.23562 0.25505 0.25895 0.26151 0.28654 Eigenvalues --- 0.29815 0.29993 0.30414 0.31515 0.31910 Eigenvalues --- 0.32179 0.32741 0.33971 0.35272 0.35274 Eigenvalues --- 0.35974 0.36063 0.37418 0.38793 0.39131 Eigenvalues --- 0.41548 0.41732 0.43888 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.55195 -0.55186 -0.18628 0.18626 0.14232 D67 R13 D33 D3 D34 1 -0.14230 0.13195 -0.12185 0.12184 -0.12041 RFO step: Lambda0=4.233279495D-03 Lambda=-1.19679277D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03929412 RMS(Int)= 0.00049672 Iteration 2 RMS(Cart)= 0.00048868 RMS(Int)= 0.00016098 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62358 0.01194 0.00000 -0.00449 -0.00463 2.61895 R2 2.66059 -0.01157 0.00000 0.00282 0.00253 2.66311 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 4.04767 0.00082 0.00000 0.18369 0.18381 4.23148 R5 2.05834 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R6 2.85366 0.00362 0.00000 0.00565 0.00560 2.85926 R7 2.62357 0.01194 0.00000 -0.00448 -0.00462 2.61895 R8 4.04762 0.00082 0.00000 0.18358 0.18370 4.23132 R9 2.05832 -0.00041 0.00000 -0.00073 -0.00073 2.05759 R10 2.85367 0.00362 0.00000 0.00564 0.00560 2.85927 R11 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.02813 0.00530 0.00000 0.00886 0.00886 2.03699 R13 2.64439 0.00250 0.00000 -0.02289 -0.02273 2.62166 R14 2.66727 -0.00893 0.00000 -0.03078 -0.03087 2.63640 R15 2.02812 0.00530 0.00000 0.00887 0.00887 2.03699 R16 2.66728 -0.00891 0.00000 -0.03075 -0.03083 2.63645 R17 2.08943 -0.00451 0.00000 -0.01015 -0.01015 2.07928 R18 2.10005 -0.00712 0.00000 -0.01746 -0.01746 2.08259 R19 2.91501 0.00339 0.00000 0.01877 0.01866 2.93367 R20 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07930 R21 2.10002 -0.00711 0.00000 -0.01743 -0.01743 2.08258 R22 2.74588 -0.01547 0.00000 -0.04365 -0.04345 2.70243 R23 2.74589 -0.01548 0.00000 -0.04368 -0.04348 2.70241 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 A1 2.06024 -0.00029 0.00000 0.00498 0.00482 2.06506 A2 2.10989 -0.00011 0.00000 -0.00751 -0.00759 2.10230 A3 2.09699 0.00015 0.00000 -0.00217 -0.00229 2.09470 A4 1.70228 0.00253 0.00000 0.00318 0.00319 1.70547 A5 2.09651 -0.00076 0.00000 -0.00752 -0.00766 2.08884 A6 2.09457 0.00006 0.00000 0.00585 0.00600 2.10057 A7 1.71237 0.00001 0.00000 0.00306 0.00325 1.71562 A8 1.66219 0.00102 0.00000 -0.01266 -0.01282 1.64937 A9 2.01599 -0.00078 0.00000 0.00430 0.00429 2.02028 A10 1.70231 0.00253 0.00000 0.00319 0.00321 1.70551 A11 2.09649 -0.00076 0.00000 -0.00749 -0.00764 2.08885 A12 2.09440 0.00006 0.00000 0.00586 0.00601 2.10041 A13 1.71243 0.00001 0.00000 0.00300 0.00319 1.71563 A14 1.66244 0.00102 0.00000 -0.01266 -0.01282 1.64962 A15 2.01604 -0.00078 0.00000 0.00427 0.00426 2.02031 A16 2.06024 -0.00030 0.00000 0.00495 0.00479 2.06503 A17 2.09699 0.00015 0.00000 -0.00216 -0.00228 2.09471 A18 2.10991 -0.00011 0.00000 -0.00749 -0.00757 2.10234 A19 1.53334 0.00225 0.00000 0.00119 0.00036 1.53370 A20 1.88254 -0.00062 0.00000 -0.00887 -0.00865 1.87388 A21 1.77891 0.00559 0.00000 0.01673 0.01665 1.79556 A22 2.29936 -0.00319 0.00000 -0.03801 -0.03810 2.26126 A23 1.94735 0.00302 0.00000 0.03833 0.03846 1.98581 A24 1.90622 -0.00307 0.00000 -0.00137 -0.00145 1.90477 A25 1.88256 -0.00061 0.00000 -0.00883 -0.00861 1.87395 A26 1.53360 0.00225 0.00000 0.00116 0.00032 1.53392 A27 1.77881 0.00559 0.00000 0.01673 0.01664 1.79545 A28 2.29944 -0.00319 0.00000 -0.03808 -0.03817 2.26127 A29 1.90616 -0.00307 0.00000 -0.00135 -0.00143 1.90473 A30 1.94720 0.00303 0.00000 0.03839 0.03852 1.98572 A31 1.93904 -0.00149 0.00000 -0.00838 -0.00831 1.93073 A32 1.87865 0.00169 0.00000 0.00321 0.00327 1.88192 A33 1.96889 -0.00150 0.00000 -0.00030 -0.00050 1.96839 A34 1.83853 -0.00054 0.00000 -0.00055 -0.00058 1.83795 A35 1.92713 0.00171 0.00000 0.00917 0.00916 1.93629 A36 1.90606 0.00023 0.00000 -0.00332 -0.00318 1.90289 A37 1.96886 -0.00150 0.00000 -0.00030 -0.00051 1.96836 A38 1.93890 -0.00149 0.00000 -0.00833 -0.00826 1.93064 A39 1.87884 0.00169 0.00000 0.00317 0.00322 1.88206 A40 1.92712 0.00171 0.00000 0.00918 0.00917 1.93629 A41 1.90610 0.00023 0.00000 -0.00333 -0.00319 1.90291 A42 1.83849 -0.00054 0.00000 -0.00055 -0.00058 1.83791 A43 1.86976 0.00120 0.00000 -0.00279 -0.00280 1.86696 A44 1.86978 0.00119 0.00000 -0.00281 -0.00282 1.86696 A45 1.85872 0.00364 0.00000 0.01216 0.01206 1.87078 A46 1.88611 0.00076 0.00000 0.01879 0.01840 1.90450 A47 1.89743 0.00171 0.00000 0.01532 0.01502 1.91244 A48 1.88612 0.00076 0.00000 0.01879 0.01840 1.90451 A49 1.89742 0.00171 0.00000 0.01534 0.01504 1.91246 A50 2.03078 -0.00764 0.00000 -0.07376 -0.07368 1.95711 D1 -1.13619 0.00079 0.00000 -0.00659 -0.00638 -1.14258 D2 -2.95068 -0.00061 0.00000 -0.01012 -0.01007 -2.96075 D3 0.61834 0.00355 0.00000 -0.01816 -0.01813 0.60021 D4 1.81407 -0.00074 0.00000 -0.03453 -0.03437 1.77969 D5 -0.00041 -0.00214 0.00000 -0.03806 -0.03806 -0.03848 D6 -2.71459 0.00202 0.00000 -0.04611 -0.04612 -2.76071 D7 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D8 2.95171 -0.00155 0.00000 -0.02836 -0.02849 2.92322 D9 -2.95182 0.00155 0.00000 0.02834 0.02847 -2.92335 D10 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D11 -2.95432 -0.00331 0.00000 -0.04662 -0.04657 -3.00089 D12 0.99944 -0.00063 0.00000 -0.00377 -0.00366 0.99577 D13 -1.00647 0.00050 0.00000 -0.00643 -0.00620 -1.01267 D14 -0.82473 -0.00347 0.00000 -0.05289 -0.05293 -0.87766 D15 3.12903 -0.00079 0.00000 -0.01004 -0.01003 3.11900 D16 1.12312 0.00034 0.00000 -0.01270 -0.01256 1.11056 D17 1.21269 -0.00406 0.00000 -0.05056 -0.05062 1.16207 D18 -1.11674 -0.00138 0.00000 -0.00771 -0.00772 -1.12446 D19 -3.12265 -0.00025 0.00000 -0.01037 -0.01025 -3.13290 D20 -0.58798 -0.00301 0.00000 0.01888 0.01880 -0.56918 D21 -2.76258 -0.00298 0.00000 0.01343 0.01347 -2.74911 D22 1.51613 -0.00251 0.00000 0.01668 0.01669 1.53282 D23 1.18925 0.00059 0.00000 0.01616 0.01595 1.20521 D24 -0.98534 0.00062 0.00000 0.01070 0.01062 -0.97472 D25 -2.98982 0.00109 0.00000 0.01396 0.01384 -2.97598 D26 2.96215 0.00097 0.00000 0.01401 0.01389 2.97605 D27 0.78756 0.00100 0.00000 0.00856 0.00856 0.79612 D28 -1.21692 0.00147 0.00000 0.01181 0.01178 -1.20514 D29 1.13628 -0.00079 0.00000 0.00661 0.00640 1.14268 D30 -1.81405 0.00074 0.00000 0.03457 0.03441 -1.77964 D31 2.95085 0.00061 0.00000 0.01009 0.01005 2.96089 D32 0.00052 0.00214 0.00000 0.03805 0.03805 0.03857 D33 -0.61852 -0.00355 0.00000 0.01817 0.01814 -0.60038 D34 2.71434 -0.00202 0.00000 0.04613 0.04614 2.76048 D35 -0.99922 0.00063 0.00000 0.00379 0.00368 -0.99553 D36 2.95434 0.00332 0.00000 0.04673 0.04668 3.00102 D37 1.00660 -0.00050 0.00000 0.00649 0.00625 1.01285 D38 -3.12881 0.00078 0.00000 0.01004 0.01003 -3.11878 D39 0.82475 0.00347 0.00000 0.05298 0.05303 0.87777 D40 -1.12299 -0.00034 0.00000 0.01274 0.01259 -1.11040 D41 1.11684 0.00137 0.00000 0.00774 0.00775 1.12459 D42 -1.21279 0.00406 0.00000 0.05068 0.05075 -1.16204 D43 3.12266 0.00025 0.00000 0.01044 0.01032 3.13297 D44 2.76370 0.00298 0.00000 -0.01348 -0.01352 2.75018 D45 -1.51499 0.00251 0.00000 -0.01674 -0.01675 -1.53174 D46 0.58897 0.00301 0.00000 -0.01889 -0.01881 0.57015 D47 0.98632 -0.00062 0.00000 -0.01078 -0.01070 0.97562 D48 2.99081 -0.00109 0.00000 -0.01404 -0.01392 2.97689 D49 -1.18842 -0.00059 0.00000 -0.01619 -0.01599 -1.20440 D50 -0.78678 -0.00100 0.00000 -0.00858 -0.00857 -0.79536 D51 1.21771 -0.00147 0.00000 -0.01183 -0.01180 1.20591 D52 -2.96152 -0.00097 0.00000 -0.01398 -0.01386 -2.97538 D53 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00015 D54 1.80815 0.00090 0.00000 -0.02799 -0.02766 1.78049 D55 -1.92009 -0.00474 0.00000 -0.01444 -0.01439 -1.93448 D56 -1.80797 -0.00090 0.00000 0.02789 0.02755 -1.78042 D57 0.00031 0.00000 0.00000 -0.00009 -0.00009 0.00022 D58 2.55526 -0.00564 0.00000 0.01346 0.01317 2.56844 D59 1.91994 0.00473 0.00000 0.01439 0.01434 1.93428 D60 -2.55496 0.00563 0.00000 -0.01358 -0.01330 -2.56826 D61 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D62 1.89181 0.00059 0.00000 0.01094 0.01102 1.90283 D63 -2.77822 0.00602 0.00000 0.02777 0.02785 -2.75036 D64 -0.09661 -0.00019 0.00000 0.01352 0.01342 -0.08319 D65 -1.89176 -0.00060 0.00000 -0.01093 -0.01101 -1.90277 D66 0.09663 0.00019 0.00000 -0.01346 -0.01336 0.08327 D67 2.77806 -0.00602 0.00000 -0.02772 -0.02781 2.75025 D68 -0.00064 0.00000 0.00000 0.00001 0.00001 -0.00064 D69 2.18037 -0.00176 0.00000 -0.00409 -0.00417 2.17621 D70 -2.08909 -0.00132 0.00000 -0.00152 -0.00155 -2.09065 D71 -2.18188 0.00177 0.00000 0.00418 0.00425 -2.17763 D72 -0.00086 0.00000 0.00000 0.00008 0.00008 -0.00078 D73 2.01286 0.00044 0.00000 0.00266 0.00269 2.01555 D74 2.08755 0.00133 0.00000 0.00160 0.00164 2.08920 D75 -2.01461 -0.00044 0.00000 -0.00250 -0.00253 -2.01715 D76 -0.00090 0.00000 0.00000 0.00008 0.00008 -0.00082 D77 0.15283 0.00084 0.00000 -0.02012 -0.02013 0.13271 D78 2.17568 0.00393 0.00000 0.01698 0.01725 2.19293 D79 -1.88879 -0.00396 0.00000 -0.05226 -0.05248 -1.94127 D80 -0.15284 -0.00084 0.00000 0.02010 0.02011 -0.13274 D81 -2.17568 -0.00393 0.00000 -0.01700 -0.01727 -2.19295 D82 1.88879 0.00396 0.00000 0.05223 0.05245 1.94124 Item Value Threshold Converged? Maximum Force 0.015478 0.000450 NO RMS Force 0.003593 0.000300 NO Maximum Displacement 0.190957 0.001800 NO RMS Displacement 0.039250 0.001200 NO Predicted change in Energy=-3.994372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656697 -0.704552 1.485689 2 6 0 1.032251 -1.362046 0.324937 3 6 0 1.032122 1.362056 0.324750 4 6 0 0.656569 0.704707 1.485585 5 1 0 0.179955 -1.248337 2.297263 6 1 0 0.179699 1.248532 2.297056 7 6 0 -0.672410 -0.693785 -0.964091 8 1 0 -0.320044 -1.380437 -1.716602 9 6 0 -0.672325 0.693537 -0.964280 10 1 0 -0.320044 1.379948 -1.717053 11 1 0 0.880512 2.436995 0.240700 12 1 0 0.880688 -2.437008 0.241052 13 6 0 2.098569 0.776194 -0.574588 14 1 0 2.001870 1.169663 -1.597579 15 1 0 3.076854 1.135267 -0.216034 16 6 0 2.098323 -0.776237 -0.574873 17 1 0 2.000699 -1.169300 -1.597944 18 1 0 3.076773 -1.135777 -0.217254 19 8 0 -1.789324 -1.150939 -0.264172 20 8 0 -1.789247 1.150976 -0.264516 21 6 0 -2.441649 0.000129 0.278603 22 1 0 -3.493515 0.000113 -0.037632 23 1 0 -2.338411 0.000281 1.370562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385888 0.000000 3 C 2.399915 2.724102 0.000000 4 C 1.409259 2.399939 1.385888 0.000000 5 H 1.087032 2.151606 3.380998 2.168032 0.000000 6 H 2.168036 3.381008 2.151628 1.087031 2.496869 7 C 2.787125 2.239205 2.965303 3.118153 3.416209 8 H 3.415481 2.448861 3.676512 3.944059 4.047044 9 C 3.118221 2.965313 2.239119 2.787099 3.890362 10 H 3.944201 3.676542 2.449007 3.415643 4.824170 11 H 3.386652 3.803003 1.088827 2.144927 4.278073 12 H 2.144924 1.088831 3.803002 3.386660 2.476282 13 C 2.918278 2.553086 1.513060 2.515708 4.003415 14 H 3.850808 3.323520 2.161661 3.395868 4.933143 15 H 3.483956 3.272556 2.127160 2.989760 4.515556 16 C 2.515818 1.513057 2.553116 2.918448 3.485998 17 H 3.395751 2.161600 3.323049 3.850550 4.300464 18 H 2.990441 2.127261 3.273153 3.484886 3.837580 19 O 3.040443 2.890139 3.823942 3.533761 3.232414 20 O 3.533956 3.824080 2.889967 3.040399 4.024571 21 C 3.399026 3.731709 3.731496 3.398851 3.536448 22 H 4.476753 4.740200 4.740000 4.476588 4.528217 23 H 3.079077 3.782939 3.782677 3.078856 2.959728 6 7 8 9 10 6 H 0.000000 7 C 3.890214 0.000000 8 H 4.823968 1.077927 0.000000 9 C 3.416179 1.387322 2.234157 0.000000 10 H 4.047232 2.234162 2.760385 1.077929 0.000000 11 H 2.476325 3.696603 4.454790 2.627342 2.528138 12 H 4.278054 2.627416 2.527946 3.696618 4.454783 13 C 3.485901 3.160834 3.435832 2.799383 2.742159 14 H 4.300548 3.320470 3.450864 2.789101 2.334476 15 H 3.836920 4.238160 4.485464 3.848551 3.721807 16 C 4.003596 2.799152 2.741733 3.160437 3.435434 17 H 4.932846 2.788081 2.333347 3.319149 3.449449 18 H 4.516605 3.848311 3.721058 4.237944 4.485157 19 O 4.024227 1.395125 2.078703 2.267141 3.267267 20 O 3.232324 2.267129 3.267287 1.395147 2.078665 21 C 3.536118 2.270685 3.223044 2.270700 3.223003 22 H 4.527894 3.049337 3.846528 3.049365 3.846468 23 H 2.959291 2.950914 3.938371 2.950920 3.938356 11 12 13 14 15 11 H 0.000000 12 H 4.874004 0.000000 13 C 2.215089 3.531738 0.000000 14 H 2.498568 4.200678 1.100309 0.000000 15 H 2.593650 4.218201 1.102060 1.750840 0.000000 16 C 3.531725 2.215069 1.552431 2.200399 2.177185 17 H 4.200094 2.498683 2.200404 2.338963 2.894618 18 H 4.218765 2.593461 2.177201 2.894092 2.271044 19 O 4.500688 3.006358 4.350392 4.640725 5.376685 20 O 3.006110 4.500865 3.918127 4.018703 4.866368 21 C 4.120256 4.120555 4.684420 4.963137 5.655712 22 H 5.014776 5.015065 5.671157 5.830999 6.670094 23 H 4.192330 4.192705 4.906367 5.386591 5.755916 16 17 18 19 20 16 C 0.000000 17 H 1.100319 0.000000 18 H 1.102055 1.750818 0.000000 19 O 3.918002 4.017905 4.866347 0.000000 20 O 4.350134 4.639547 5.376767 2.301915 0.000000 21 C 4.684283 4.962202 5.655894 1.430066 1.430055 22 H 5.670979 5.829965 6.670172 2.068939 2.068935 23 H 4.906354 5.385891 5.756388 2.073441 2.073441 21 22 23 21 C 0.000000 22 H 1.098375 0.000000 23 H 1.096828 1.821339 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 -0.700243 0.704557 1.465599 2 6 0 -1.042314 1.362037 0.294534 3 6 0 -1.042142 -1.362065 0.294373 4 6 0 -0.700093 -0.704701 1.465509 5 1 0 -0.247014 1.248356 2.290526 6 1 0 -0.246718 -1.248513 2.290346 7 6 0 0.698675 0.693790 -0.944998 8 1 0 0.368058 1.380431 -1.707324 9 6 0 0.698615 -0.693532 -0.945178 10 1 0 0.368109 -1.379954 -1.707753 11 1 0 -0.888166 -2.437002 0.214720 12 1 0 -0.888418 2.437001 0.215028 13 6 0 -2.082327 -0.776224 -0.635228 14 1 0 -1.956282 -1.169700 -1.655017 15 1 0 -3.070502 -1.135308 -0.304916 16 6 0 -2.082094 0.776206 -0.635519 17 1 0 -1.955133 1.169263 -1.655367 18 1 0 -3.070417 1.135735 -0.306152 19 8 0 1.795020 1.150965 -0.213293 20 8 0 1.794984 -1.150950 -0.213620 21 6 0 2.431503 -0.000090 0.348003 22 1 0 3.492018 -0.000062 0.062109 23 1 0 2.296946 -0.000235 1.436546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376524 1.0404910 0.9660142 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9222297291 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000005 0.013851 -0.000005 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=164757868. 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) = -500.489123738 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002930595 0.004714308 0.004944590 2 6 -0.004626072 0.000725578 -0.006824034 3 6 -0.004624381 -0.000729787 -0.006825182 4 6 0.002929857 -0.004714019 0.004948077 5 1 -0.000908461 -0.000056634 -0.000292910 6 1 -0.000909348 0.000056298 -0.000293076 7 6 -0.000430919 -0.006650555 0.006965359 8 1 -0.000161676 0.002432892 -0.004638122 9 6 -0.000436534 0.006655132 0.006968386 10 1 -0.000151496 -0.002437446 -0.004636793 11 1 0.000902525 0.000172911 0.001924088 12 1 0.000904518 -0.000171549 0.001925644 13 6 0.004734119 0.002883668 0.000223266 14 1 -0.000437414 0.000036020 0.001384104 15 1 -0.001480632 -0.000609122 -0.001115083 16 6 0.004727853 -0.002882588 0.000213224 17 1 -0.000431154 -0.000036424 0.001385251 18 1 -0.001481285 0.000610147 -0.001108381 19 8 -0.001789943 0.004437736 -0.000189319 20 8 -0.001795266 -0.004436311 -0.000187834 21 6 0.005968833 -0.000000462 -0.006591926 22 1 -0.000466440 0.000000642 0.002492608 23 1 -0.002967279 -0.000000437 -0.000671934 ------------------------------------------------------------------- Cartesian Forces: Max 0.006968386 RMS 0.003215255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003902206 RMS 0.001176366 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04020 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01345 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03607 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05490 0.07204 0.07279 0.07504 Eigenvalues --- 0.07639 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09552 0.10090 0.10656 0.10976 0.11814 Eigenvalues --- 0.11890 0.12698 0.14576 0.18651 0.19103 Eigenvalues --- 0.23560 0.25518 0.25894 0.26144 0.28659 Eigenvalues --- 0.29814 0.29991 0.30415 0.31515 0.31911 Eigenvalues --- 0.32141 0.32741 0.33971 0.35272 0.35274 Eigenvalues --- 0.35973 0.36065 0.37513 0.38793 0.39129 Eigenvalues --- 0.41545 0.41748 0.43869 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.55912 -0.55904 -0.17954 0.17951 0.14570 D67 R13 D33 D3 D34 1 -0.14568 0.12720 -0.11963 0.11962 -0.11606 RFO step: Lambda0=5.951180169D-04 Lambda=-2.37004561D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505996 RMS(Int)= 0.00048814 Iteration 2 RMS(Cart)= 0.00053736 RMS(Int)= 0.00009795 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61895 0.00390 0.00000 -0.00450 -0.00455 2.61440 R2 2.66311 -0.00349 0.00000 0.00360 0.00350 2.66661 R3 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R4 4.23148 0.00084 0.00000 0.11075 0.11079 4.34227 R5 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R6 2.85926 0.00122 0.00000 0.00298 0.00297 2.86223 R7 2.61895 0.00390 0.00000 -0.00450 -0.00455 2.61440 R8 4.23132 0.00084 0.00000 0.11079 0.11082 4.34214 R9 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R10 2.85927 0.00122 0.00000 0.00297 0.00297 2.86224 R11 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R12 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R13 2.62166 0.00191 0.00000 -0.00999 -0.00993 2.61173 R14 2.63640 -0.00146 0.00000 -0.01139 -0.01141 2.62499 R15 2.03699 0.00164 0.00000 0.00459 0.00459 2.04158 R16 2.63645 -0.00146 0.00000 -0.01141 -0.01143 2.62502 R17 2.07928 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R18 2.08259 -0.00188 0.00000 -0.00630 -0.00630 2.07629 R19 2.93367 0.00109 0.00000 0.01025 0.01023 2.94390 R20 2.07930 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R21 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R22 2.70243 -0.00360 0.00000 -0.01191 -0.01187 2.69057 R23 2.70241 -0.00360 0.00000 -0.01190 -0.01186 2.69055 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R25 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07343 A1 2.06506 -0.00011 0.00000 0.00317 0.00311 2.06817 A2 2.10230 -0.00008 0.00000 -0.00572 -0.00589 2.09641 A3 2.09470 0.00005 0.00000 -0.00333 -0.00352 2.09118 A4 1.70547 0.00112 0.00000 0.00241 0.00244 1.70791 A5 2.08884 -0.00032 0.00000 -0.00968 -0.00978 2.07907 A6 2.10057 -0.00011 0.00000 0.00308 0.00314 2.10371 A7 1.71562 0.00007 0.00000 0.01320 0.01329 1.72891 A8 1.64937 0.00032 0.00000 -0.00907 -0.00915 1.64022 A9 2.02028 -0.00020 0.00000 0.00408 0.00411 2.02439 A10 1.70551 0.00112 0.00000 0.00242 0.00245 1.70797 A11 2.08885 -0.00032 0.00000 -0.00967 -0.00977 2.07908 A12 2.10041 -0.00011 0.00000 0.00313 0.00319 2.10361 A13 1.71563 0.00006 0.00000 0.01314 0.01323 1.72885 A14 1.64962 0.00032 0.00000 -0.00916 -0.00924 1.64038 A15 2.02031 -0.00020 0.00000 0.00407 0.00411 2.02441 A16 2.06503 -0.00011 0.00000 0.00318 0.00312 2.06815 A17 2.09471 0.00005 0.00000 -0.00334 -0.00353 2.09118 A18 2.10234 -0.00008 0.00000 -0.00573 -0.00589 2.09644 A19 1.53370 0.00094 0.00000 0.01018 0.00982 1.54352 A20 1.87388 -0.00034 0.00000 -0.00521 -0.00514 1.86875 A21 1.79556 0.00236 0.00000 0.01205 0.01205 1.80761 A22 2.26126 -0.00151 0.00000 -0.03785 -0.03781 2.22345 A23 1.98581 0.00117 0.00000 0.02802 0.02796 2.01377 A24 1.90477 -0.00104 0.00000 0.00227 0.00214 1.90690 A25 1.87395 -0.00033 0.00000 -0.00523 -0.00516 1.86879 A26 1.53392 0.00094 0.00000 0.01008 0.00971 1.54364 A27 1.79545 0.00236 0.00000 0.01205 0.01205 1.80750 A28 2.26127 -0.00151 0.00000 -0.03788 -0.03784 2.22343 A29 1.90473 -0.00104 0.00000 0.00230 0.00217 1.90690 A30 1.98572 0.00117 0.00000 0.02808 0.02802 2.01374 A31 1.93073 -0.00058 0.00000 -0.00583 -0.00580 1.92493 A32 1.88192 0.00060 0.00000 0.00304 0.00307 1.88498 A33 1.96839 -0.00044 0.00000 0.00026 0.00018 1.96857 A34 1.83795 -0.00013 0.00000 0.00030 0.00029 1.83824 A35 1.93629 0.00054 0.00000 0.00177 0.00178 1.93807 A36 1.90289 0.00005 0.00000 0.00061 0.00065 1.90353 A37 1.96836 -0.00044 0.00000 0.00028 0.00019 1.96855 A38 1.93064 -0.00058 0.00000 -0.00578 -0.00575 1.92488 A39 1.88206 0.00060 0.00000 0.00297 0.00299 1.88506 A40 1.93629 0.00054 0.00000 0.00178 0.00178 1.93808 A41 1.90291 0.00005 0.00000 0.00060 0.00063 1.90355 A42 1.83791 -0.00013 0.00000 0.00031 0.00030 1.83821 A43 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86419 A44 1.86696 0.00056 0.00000 -0.00233 -0.00278 1.86419 A45 1.87078 0.00096 0.00000 0.00815 0.00776 1.87854 A46 1.90450 0.00032 0.00000 0.00998 0.00992 1.91443 A47 1.91244 0.00062 0.00000 0.00443 0.00447 1.91691 A48 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A49 1.91246 0.00062 0.00000 0.00443 0.00447 1.91693 A50 1.95711 -0.00267 0.00000 -0.03499 -0.03498 1.92212 D1 -1.14258 0.00029 0.00000 -0.00345 -0.00336 -1.14594 D2 -2.96075 -0.00040 0.00000 -0.01785 -0.01778 -2.97853 D3 0.60021 0.00134 0.00000 -0.01196 -0.01195 0.58826 D4 1.77969 -0.00043 0.00000 -0.03394 -0.03388 1.74581 D5 -0.03848 -0.00112 0.00000 -0.04834 -0.04830 -0.08677 D6 -2.76071 0.00062 0.00000 -0.04245 -0.04246 -2.80317 D7 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D8 2.92322 -0.00073 0.00000 -0.03069 -0.03075 2.89247 D9 -2.92335 0.00073 0.00000 0.03067 0.03073 -2.89262 D10 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D11 -3.00089 -0.00161 0.00000 -0.04052 -0.04051 -3.04140 D12 0.99577 -0.00027 0.00000 -0.00270 -0.00267 0.99311 D13 -1.01267 -0.00004 0.00000 -0.00862 -0.00844 -1.02111 D14 -0.87766 -0.00164 0.00000 -0.04668 -0.04670 -0.92436 D15 3.11900 -0.00031 0.00000 -0.00887 -0.00885 3.11015 D16 1.11056 -0.00007 0.00000 -0.01478 -0.01463 1.09593 D17 1.16207 -0.00176 0.00000 -0.04221 -0.04226 1.11981 D18 -1.12446 -0.00043 0.00000 -0.00440 -0.00441 -1.12887 D19 -3.13290 -0.00019 0.00000 -0.01031 -0.01019 3.14010 D20 -0.56918 -0.00117 0.00000 0.01212 0.01209 -0.55709 D21 -2.74911 -0.00111 0.00000 0.01404 0.01404 -2.73507 D22 1.53282 -0.00099 0.00000 0.01504 0.01504 1.54786 D23 1.20521 0.00033 0.00000 0.01000 0.00995 1.21515 D24 -0.97472 0.00039 0.00000 0.01192 0.01189 -0.96283 D25 -2.97598 0.00051 0.00000 0.01293 0.01289 -2.96308 D26 2.97605 0.00053 0.00000 0.02096 0.02095 2.99700 D27 0.79612 0.00059 0.00000 0.02288 0.02290 0.81901 D28 -1.20514 0.00072 0.00000 0.02389 0.02390 -1.18124 D29 1.14268 -0.00029 0.00000 0.00344 0.00335 1.14604 D30 -1.77964 0.00043 0.00000 0.03395 0.03389 -1.74575 D31 2.96089 0.00040 0.00000 0.01778 0.01771 2.97860 D32 0.03857 0.00112 0.00000 0.04829 0.04824 0.08681 D33 -0.60038 -0.00134 0.00000 0.01203 0.01202 -0.58836 D34 2.76048 -0.00062 0.00000 0.04254 0.04255 2.80303 D35 -0.99553 0.00027 0.00000 0.00277 0.00273 -0.99280 D36 3.00102 0.00161 0.00000 0.04066 0.04065 3.04167 D37 1.01285 0.00004 0.00000 0.00871 0.00854 1.02139 D38 -3.11878 0.00030 0.00000 0.00894 0.00892 -3.10986 D39 0.87777 0.00164 0.00000 0.04683 0.04684 0.92462 D40 -1.11040 0.00007 0.00000 0.01489 0.01473 -1.09567 D41 1.12459 0.00043 0.00000 0.00450 0.00452 1.12911 D42 -1.16204 0.00176 0.00000 0.04239 0.04244 -1.11960 D43 3.13297 0.00019 0.00000 0.01045 0.01032 -3.13989 D44 2.75018 0.00111 0.00000 -0.01435 -0.01435 2.73583 D45 -1.53174 0.00098 0.00000 -0.01535 -0.01535 -1.54709 D46 0.57015 0.00117 0.00000 -0.01237 -0.01235 0.55781 D47 0.97562 -0.00039 0.00000 -0.01221 -0.01218 0.96344 D48 2.97689 -0.00052 0.00000 -0.01321 -0.01318 2.96371 D49 -1.20440 -0.00033 0.00000 -0.01023 -0.01017 -1.21458 D50 -0.79536 -0.00059 0.00000 -0.02305 -0.02307 -0.81843 D51 1.20591 -0.00072 0.00000 -0.02406 -0.02407 1.18184 D52 -2.97538 -0.00053 0.00000 -0.02107 -0.02107 -2.99645 D53 -0.00015 0.00000 0.00000 -0.00003 -0.00003 -0.00018 D54 1.78049 0.00025 0.00000 -0.00958 -0.00953 1.77096 D55 -1.93448 -0.00208 0.00000 -0.01248 -0.01245 -1.94693 D56 -1.78042 -0.00026 0.00000 0.00933 0.00928 -1.77114 D57 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00001 D58 2.56844 -0.00234 0.00000 -0.00312 -0.00313 2.56530 D59 1.93428 0.00208 0.00000 0.01241 0.01238 1.94666 D60 -2.56826 0.00234 0.00000 0.00286 0.00288 -2.56538 D61 -0.00005 0.00000 0.00000 -0.00004 -0.00004 -0.00008 D62 1.90283 0.00032 0.00000 0.03275 0.03273 1.93556 D63 -2.75036 0.00276 0.00000 0.05680 0.05707 -2.69330 D64 -0.08319 -0.00001 0.00000 0.03196 0.03185 -0.05134 D65 -1.90277 -0.00032 0.00000 -0.03268 -0.03266 -1.93543 D66 0.08327 0.00001 0.00000 -0.03190 -0.03179 0.05147 D67 2.75025 -0.00276 0.00000 -0.05664 -0.05690 2.69335 D68 -0.00064 0.00000 0.00000 0.00016 0.00016 -0.00047 D69 2.17621 -0.00068 0.00000 -0.00589 -0.00592 2.17029 D70 -2.09065 -0.00050 0.00000 -0.00416 -0.00416 -2.09481 D71 -2.17763 0.00068 0.00000 0.00630 0.00632 -2.17130 D72 -0.00078 0.00000 0.00000 0.00024 0.00024 -0.00054 D73 2.01555 0.00017 0.00000 0.00198 0.00200 2.01754 D74 2.08920 0.00051 0.00000 0.00457 0.00458 2.09377 D75 -2.01715 -0.00017 0.00000 -0.00148 -0.00150 -2.01864 D76 -0.00082 0.00000 0.00000 0.00025 0.00025 -0.00056 D77 0.13271 0.00015 0.00000 -0.05047 -0.05047 0.08224 D78 2.19293 0.00124 0.00000 -0.02877 -0.02873 2.16420 D79 -1.94127 -0.00148 0.00000 -0.06289 -0.06288 -2.00415 D80 -0.13274 -0.00015 0.00000 0.05045 0.05045 -0.08229 D81 -2.19295 -0.00124 0.00000 0.02874 0.02870 -2.16425 D82 1.94124 0.00148 0.00000 0.06287 0.06286 2.00409 Item Value Threshold Converged? Maximum Force 0.003902 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217590 0.001800 NO RMS Displacement 0.035035 0.001200 NO Predicted change in Energy=-9.723722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705975 -0.705525 1.509687 2 6 0 1.065642 -1.365642 0.348264 3 6 0 1.065513 1.365612 0.348141 4 6 0 0.705848 0.705584 1.509615 5 1 0 0.213407 -1.246222 2.314415 6 1 0 0.213138 1.246280 2.314256 7 6 0 -0.701494 -0.691154 -0.956469 8 1 0 -0.339224 -1.347389 -1.734473 9 6 0 -0.701400 0.690916 -0.956666 10 1 0 -0.339042 1.346863 -1.734874 11 1 0 0.923283 2.443258 0.285302 12 1 0 0.923521 -2.443312 0.285569 13 6 0 2.110483 0.778908 -0.578099 14 1 0 1.982597 1.173426 -1.595069 15 1 0 3.095555 1.137634 -0.249235 16 6 0 2.110310 -0.778937 -0.578314 17 1 0 1.981790 -1.173152 -1.595327 18 1 0 3.095483 -1.137984 -0.250106 19 8 0 -1.813415 -1.149118 -0.261153 20 8 0 -1.813327 1.149232 -0.261567 21 6 0 -2.486490 0.000178 0.242092 22 1 0 -3.529987 0.000158 -0.105221 23 1 0 -2.453555 0.000365 1.338807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383481 0.000000 3 C 2.401680 2.731254 0.000000 4 C 1.411109 2.401700 1.383481 0.000000 5 H 1.087457 2.146233 3.378460 2.167890 0.000000 6 H 2.167893 3.378465 2.146251 1.087457 2.492501 7 C 2.839560 2.297832 3.009087 3.164342 3.441485 8 H 3.468286 2.512325 3.697424 3.978817 4.087680 9 C 3.164435 3.009104 2.297764 2.839561 3.910159 10 H 3.978886 3.697334 2.512384 3.468392 4.840044 11 H 3.385436 3.812079 1.088807 2.136757 4.270069 12 H 2.136749 1.088808 3.812083 3.385442 2.460387 13 C 2.921479 2.559089 1.514630 2.517325 4.008327 14 H 3.847042 3.326291 2.157323 3.389399 4.926337 15 H 3.493013 3.277795 2.128357 2.998486 4.534517 16 C 2.517399 1.514629 2.559103 2.921603 3.490628 17 H 3.389320 2.157295 3.325951 3.846861 4.291689 18 H 2.998940 2.128410 3.278211 3.493668 3.859384 19 O 3.111266 2.950804 3.870831 3.594750 3.278869 20 O 3.595045 3.871040 2.950642 3.111294 4.059745 21 C 3.506657 3.807148 3.806886 3.506456 3.624565 22 H 4.587951 4.815689 4.815457 4.587769 4.628293 23 H 3.241929 3.902806 3.902456 3.241657 3.101366 6 7 8 9 10 6 H 0.000000 7 C 3.909967 0.000000 8 H 4.839880 1.080359 0.000000 9 C 3.441474 1.382069 2.211525 0.000000 10 H 4.087845 2.211515 2.694252 1.080360 0.000000 11 H 2.460431 3.742517 4.476877 2.693100 2.622338 12 H 4.270047 2.693212 2.622240 3.742580 4.476793 13 C 3.490569 3.195538 3.443749 2.838617 2.767828 14 H 4.291750 3.329987 3.429984 2.800753 2.332302 15 H 3.858966 4.273433 4.492102 3.888045 3.747980 16 C 4.008457 2.838477 2.767681 3.195205 3.443251 17 H 4.926116 2.800085 2.331701 3.328986 3.428733 18 H 4.535260 3.887884 3.747587 4.273222 4.491655 19 O 4.059259 1.389087 2.093615 2.259655 3.252007 20 O 3.278848 2.259664 3.252007 1.389100 2.093611 21 C 3.624173 2.258472 3.214576 2.258470 3.214574 22 H 4.627924 3.033629 3.827703 3.033646 3.827729 23 H 3.100816 2.969209 3.966344 2.969192 3.966325 11 12 13 14 15 11 H 0.000000 12 H 4.886570 0.000000 13 C 2.219226 3.540834 0.000000 14 H 2.504080 4.211797 1.098284 0.000000 15 H 2.590203 4.222194 1.098728 1.746776 0.000000 16 C 3.540820 2.219213 1.557845 2.204954 2.179964 17 H 4.211369 2.504198 2.204961 2.346578 2.896924 18 H 4.222607 2.590028 2.179973 2.896560 2.275618 19 O 4.548989 3.076469 4.383460 4.645778 5.415475 20 O 3.076135 4.549293 3.953937 4.023413 4.908912 21 C 4.194885 4.195320 4.734057 4.972365 5.717905 22 H 5.094396 5.094801 5.713578 5.829647 6.724017 23 H 4.298911 4.299478 5.011098 5.446388 5.882846 16 17 18 19 20 16 C 0.000000 17 H 1.098288 0.000000 18 H 1.098727 1.746759 0.000000 19 O 3.953890 4.022957 4.908923 0.000000 20 O 4.383275 4.644922 5.415525 2.298351 0.000000 21 C 4.733990 4.971754 5.718050 1.423787 1.423779 22 H 5.713472 5.828959 6.724077 2.071658 2.071651 23 H 5.011141 5.445968 5.883222 2.071464 2.071469 21 22 23 21 C 0.000000 22 H 1.099778 0.000000 23 H 1.097209 1.801090 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 -0.771919 0.705645 1.471748 2 6 0 -1.079845 1.365636 0.295478 3 6 0 -1.079610 -1.365617 0.295624 4 6 0 -0.771738 -0.705465 1.471818 5 1 0 -0.315477 1.246438 2.297439 6 1 0 -0.315111 -1.246064 2.297534 7 6 0 0.743342 0.691097 -0.929683 8 1 0 0.415843 1.347244 -1.723026 9 6 0 0.743307 -0.690972 -0.929751 10 1 0 0.415777 -1.347008 -1.723174 11 1 0 -0.934698 -2.443264 0.239247 12 1 0 -0.935127 2.443307 0.239032 13 6 0 -2.082575 -0.779044 -0.676022 14 1 0 -1.909781 -1.173653 -1.686296 15 1 0 -3.081226 -1.137779 -0.391053 16 6 0 -2.082450 0.778801 -0.676381 17 1 0 -1.909049 1.172925 -1.686744 18 1 0 -3.081199 1.137839 -0.392140 19 8 0 1.823376 1.149173 -0.185871 20 8 0 1.823391 -1.149177 -0.186067 21 6 0 2.473555 -0.000048 0.346787 22 1 0 3.531404 -0.000018 0.046007 23 1 0 2.392103 -0.000132 1.440969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282052 1.0116823 0.9432173 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1601723890 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000046 0.008548 -0.000009 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.490149066 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394653 0.000459303 0.000595794 2 6 -0.000539207 0.000004110 -0.000937732 3 6 -0.000539327 -0.000003690 -0.000937696 4 6 0.000394467 -0.000460522 0.000595665 5 1 0.000031281 0.000000531 0.000052918 6 1 0.000031343 -0.000000587 0.000052930 7 6 0.000669937 -0.001227781 0.000491684 8 1 -0.000240267 0.000254960 -0.000524638 9 6 0.000671382 0.001228368 0.000491196 10 1 -0.000239291 -0.000255238 -0.000524659 11 1 0.000219758 0.000046379 0.000260894 12 1 0.000219821 -0.000046229 0.000260499 13 6 0.000502965 0.000109882 0.000202862 14 1 -0.000091560 -0.000019602 0.000022918 15 1 0.000050583 0.000022050 -0.000076096 16 6 0.000502415 -0.000109853 0.000202707 17 1 -0.000089758 0.000018962 0.000022680 18 1 0.000050103 -0.000021215 -0.000074046 19 8 -0.000625106 0.000156309 0.000094316 20 8 -0.000625441 -0.000156210 0.000094326 21 6 -0.000493413 0.000000000 0.000082820 22 1 -0.000063549 0.000000114 -0.000240984 23 1 -0.000191790 -0.000000041 -0.000208358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228368 RMS 0.000401300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852956 RMS 0.000235927 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02297 Eigenvalues --- 0.02371 0.02528 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04361 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07200 0.07242 0.07504 Eigenvalues --- 0.07569 0.07930 0.08525 0.09197 0.09510 Eigenvalues --- 0.09514 0.10063 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12690 0.14570 0.18644 0.19025 Eigenvalues --- 0.23549 0.25512 0.25893 0.26125 0.28658 Eigenvalues --- 0.29807 0.29979 0.30415 0.31515 0.31909 Eigenvalues --- 0.32089 0.32739 0.33969 0.35271 0.35274 Eigenvalues --- 0.35973 0.36064 0.37505 0.38793 0.39115 Eigenvalues --- 0.41540 0.41743 0.43853 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56216 -0.56213 -0.17457 0.17450 0.15433 D67 R13 D3 D33 D20 1 -0.15428 0.12449 0.11763 -0.11763 -0.11196 RFO step: Lambda0=7.440307115D-06 Lambda=-1.89390660D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396105 RMS(Int)= 0.00047464 Iteration 2 RMS(Cart)= 0.00056890 RMS(Int)= 0.00011875 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61440 0.00051 0.00000 -0.00036 -0.00038 2.61402 R2 2.66661 -0.00030 0.00000 0.00076 0.00072 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 4.34227 0.00050 0.00000 0.02113 0.02113 4.36340 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 2.86223 0.00019 0.00000 0.00065 0.00068 2.86291 R7 2.61440 0.00051 0.00000 -0.00038 -0.00040 2.61400 R8 4.34214 0.00050 0.00000 0.02164 0.02163 4.36378 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86224 0.00019 0.00000 0.00063 0.00065 2.86289 R11 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R12 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R13 2.61173 0.00085 0.00000 0.00046 0.00046 2.61219 R14 2.62499 0.00072 0.00000 0.00079 0.00080 2.62579 R15 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R16 2.62502 0.00072 0.00000 0.00071 0.00072 2.62574 R17 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R18 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R19 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R21 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R22 2.69057 0.00008 0.00000 -0.00004 -0.00005 2.69051 R23 2.69055 0.00008 0.00000 0.00001 -0.00001 2.69054 R24 2.07828 0.00014 0.00000 0.00205 0.00205 2.08033 R25 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07314 A1 2.06817 0.00000 0.00000 0.00063 0.00065 2.06882 A2 2.09641 0.00003 0.00000 0.00037 0.00036 2.09677 A3 2.09118 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A4 1.70791 0.00034 0.00000 -0.00018 -0.00015 1.70776 A5 2.07907 -0.00001 0.00000 -0.00175 -0.00178 2.07728 A6 2.10371 -0.00013 0.00000 0.00015 0.00014 2.10385 A7 1.72891 -0.00001 0.00000 0.00565 0.00566 1.73456 A8 1.64022 -0.00002 0.00000 -0.00089 -0.00093 1.63929 A9 2.02439 0.00000 0.00000 -0.00023 -0.00020 2.02419 A10 1.70797 0.00034 0.00000 -0.00032 -0.00029 1.70768 A11 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A12 2.10361 -0.00013 0.00000 0.00031 0.00030 2.10391 A13 1.72885 -0.00001 0.00000 0.00569 0.00570 1.73455 A14 1.64038 -0.00002 0.00000 -0.00114 -0.00118 1.63919 A15 2.02441 0.00000 0.00000 -0.00023 -0.00020 2.02421 A16 2.06815 0.00000 0.00000 0.00068 0.00070 2.06885 A17 2.09118 -0.00003 0.00000 -0.00047 -0.00049 2.09069 A18 2.09644 0.00003 0.00000 0.00033 0.00032 2.09676 A19 1.54352 -0.00001 0.00000 0.00372 0.00368 1.54720 A20 1.86875 -0.00012 0.00000 -0.00109 -0.00108 1.86767 A21 1.80761 0.00079 0.00000 0.00150 0.00162 1.80923 A22 2.22345 -0.00006 0.00000 -0.00604 -0.00598 2.21747 A23 2.01377 0.00004 0.00000 0.00355 0.00366 2.01743 A24 1.90690 -0.00029 0.00000 0.00028 0.00007 1.90697 A25 1.86879 -0.00012 0.00000 -0.00122 -0.00122 1.86757 A26 1.54364 -0.00001 0.00000 0.00348 0.00344 1.54708 A27 1.80750 0.00079 0.00000 0.00156 0.00168 1.80919 A28 2.22343 -0.00006 0.00000 -0.00595 -0.00589 2.21754 A29 1.90690 -0.00029 0.00000 0.00031 0.00010 1.90700 A30 2.01374 0.00004 0.00000 0.00362 0.00373 2.01747 A31 1.92493 -0.00007 0.00000 -0.00139 -0.00138 1.92354 A32 1.88498 0.00007 0.00000 0.00087 0.00087 1.88586 A33 1.96857 0.00000 0.00000 0.00042 0.00040 1.96897 A34 1.83824 0.00000 0.00000 -0.00005 -0.00005 1.83819 A35 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93703 A36 1.90353 -0.00002 0.00000 0.00127 0.00127 1.90480 A37 1.96855 0.00000 0.00000 0.00044 0.00043 1.96898 A38 1.92488 -0.00007 0.00000 -0.00134 -0.00133 1.92355 A39 1.88506 0.00007 0.00000 0.00077 0.00077 1.88583 A40 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93702 A41 1.90355 -0.00002 0.00000 0.00127 0.00126 1.90481 A42 1.83821 0.00000 0.00000 -0.00001 -0.00001 1.83820 A43 1.86419 0.00037 0.00000 0.00223 0.00142 1.86561 A44 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A45 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A47 1.91691 0.00009 0.00000 -0.00178 -0.00161 1.91530 A48 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A49 1.91693 0.00009 0.00000 -0.00182 -0.00166 1.91527 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -1.14594 0.00008 0.00000 -0.00135 -0.00132 -1.14726 D2 -2.97853 -0.00011 0.00000 -0.00740 -0.00738 -2.98591 D3 0.58826 0.00024 0.00000 -0.00248 -0.00247 0.58579 D4 1.74581 0.00005 0.00000 0.00098 0.00100 1.74682 D5 -0.08677 -0.00014 0.00000 -0.00507 -0.00506 -0.09184 D6 -2.80317 0.00021 0.00000 -0.00015 -0.00016 -2.80332 D7 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00004 D8 2.89247 -0.00002 0.00000 0.00248 0.00247 2.89494 D9 -2.89262 0.00002 0.00000 -0.00239 -0.00238 -2.89500 D10 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D11 -3.04140 -0.00020 0.00000 -0.00567 -0.00566 -3.04706 D12 0.99311 -0.00011 0.00000 -0.00038 -0.00042 0.99269 D13 -1.02111 -0.00009 0.00000 -0.00093 -0.00079 -1.02190 D14 -0.92436 -0.00012 0.00000 -0.00609 -0.00609 -0.93045 D15 3.11015 -0.00003 0.00000 -0.00080 -0.00085 3.10930 D16 1.09593 -0.00001 0.00000 -0.00135 -0.00122 1.09471 D17 1.11981 -0.00012 0.00000 -0.00561 -0.00558 1.11423 D18 -1.12887 -0.00003 0.00000 -0.00032 -0.00035 -1.12921 D19 3.14010 -0.00001 0.00000 -0.00087 -0.00071 3.13939 D20 -0.55709 -0.00022 0.00000 0.00204 0.00204 -0.55504 D21 -2.73507 -0.00020 0.00000 0.00414 0.00414 -2.73094 D22 1.54786 -0.00020 0.00000 0.00442 0.00442 1.55228 D23 1.21515 0.00014 0.00000 0.00131 0.00133 1.21648 D24 -0.96283 0.00016 0.00000 0.00341 0.00342 -0.95941 D25 -2.96308 0.00016 0.00000 0.00370 0.00370 -2.95938 D26 2.99700 0.00011 0.00000 0.00718 0.00719 3.00418 D27 0.81901 0.00014 0.00000 0.00927 0.00928 0.82829 D28 -1.18124 0.00013 0.00000 0.00956 0.00956 -1.17168 D29 1.14604 -0.00008 0.00000 0.00124 0.00121 1.14724 D30 -1.74575 -0.00005 0.00000 -0.00108 -0.00110 -1.74685 D31 2.97860 0.00011 0.00000 0.00725 0.00723 2.98583 D32 0.08681 0.00014 0.00000 0.00493 0.00493 0.09174 D33 -0.58836 -0.00024 0.00000 0.00272 0.00272 -0.58565 D34 2.80303 -0.00020 0.00000 0.00040 0.00041 2.80344 D35 -0.99280 0.00011 0.00000 0.00000 0.00004 -0.99276 D36 3.04167 0.00020 0.00000 0.00531 0.00530 3.04697 D37 1.02139 0.00009 0.00000 0.00056 0.00041 1.02180 D38 -3.10986 0.00003 0.00000 0.00045 0.00051 -3.10935 D39 0.92462 0.00012 0.00000 0.00577 0.00577 0.93038 D40 -1.09567 0.00001 0.00000 0.00101 0.00089 -1.09479 D41 1.12911 0.00003 0.00000 0.00003 0.00006 1.12917 D42 -1.11960 0.00012 0.00000 0.00535 0.00532 -1.11428 D43 -3.13989 0.00001 0.00000 0.00059 0.00044 -3.13945 D44 2.73583 0.00020 0.00000 -0.00517 -0.00517 2.73066 D45 -1.54709 0.00020 0.00000 -0.00548 -0.00548 -1.55256 D46 0.55781 0.00022 0.00000 -0.00304 -0.00304 0.55477 D47 0.96344 -0.00016 0.00000 -0.00415 -0.00416 0.95928 D48 2.96371 -0.00016 0.00000 -0.00446 -0.00447 2.95925 D49 -1.21458 -0.00014 0.00000 -0.00201 -0.00203 -1.21661 D50 -0.81843 -0.00014 0.00000 -0.00993 -0.00993 -0.82836 D51 1.18184 -0.00013 0.00000 -0.01024 -0.01024 1.17160 D52 -2.99645 -0.00011 0.00000 -0.00779 -0.00780 -3.00425 D53 -0.00018 0.00000 0.00000 0.00023 0.00023 0.00005 D54 1.77096 -0.00014 0.00000 0.00108 0.00107 1.77204 D55 -1.94693 -0.00071 0.00000 -0.00112 -0.00117 -1.94809 D56 -1.77114 0.00014 0.00000 -0.00102 -0.00101 -1.77215 D57 0.00001 0.00000 0.00000 -0.00016 -0.00016 -0.00016 D58 2.56530 -0.00058 0.00000 -0.00237 -0.00240 2.56290 D59 1.94666 0.00071 0.00000 0.00156 0.00160 1.94826 D60 -2.56538 0.00058 0.00000 0.00241 0.00245 -2.56293 D61 -0.00008 0.00000 0.00000 0.00021 0.00021 0.00013 D62 1.93556 0.00019 0.00000 0.04138 0.04136 1.97692 D63 -2.69330 0.00058 0.00000 0.04738 0.04743 -2.64587 D64 -0.05134 0.00006 0.00000 0.04177 0.04177 -0.00957 D65 -1.93543 -0.00019 0.00000 -0.04160 -0.04158 -1.97701 D66 0.05147 -0.00006 0.00000 -0.04210 -0.04210 0.00937 D67 2.69335 -0.00058 0.00000 -0.04737 -0.04742 2.64593 D68 -0.00047 0.00000 0.00000 0.00064 0.00064 0.00016 D69 2.17029 -0.00007 0.00000 -0.00162 -0.00161 2.16868 D70 -2.09481 -0.00007 0.00000 -0.00148 -0.00148 -2.09629 D71 -2.17130 0.00007 0.00000 0.00296 0.00296 -2.16834 D72 -0.00054 0.00000 0.00000 0.00071 0.00071 0.00017 D73 2.01754 0.00000 0.00000 0.00084 0.00084 2.01839 D74 2.09377 0.00007 0.00000 0.00287 0.00287 2.09664 D75 -2.01864 0.00000 0.00000 0.00062 0.00062 -2.01803 D76 -0.00056 0.00000 0.00000 0.00075 0.00075 0.00019 D77 0.08224 -0.00009 0.00000 -0.06705 -0.06705 0.01519 D78 2.16420 -0.00022 0.00000 -0.06450 -0.06459 2.09961 D79 -2.00415 -0.00016 0.00000 -0.06476 -0.06466 -2.06881 D80 -0.08229 0.00009 0.00000 0.06718 0.06717 -0.01512 D81 -2.16425 0.00022 0.00000 0.06462 0.06471 -2.09954 D82 2.00409 0.00016 0.00000 0.06491 0.06482 2.06891 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178923 0.001800 NO RMS Displacement 0.023919 0.001200 NO Predicted change in Energy=-9.472630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728986 -0.705695 1.517902 2 6 0 1.079131 -1.366525 0.354218 3 6 0 1.079339 1.366546 0.354185 4 6 0 0.729072 0.705794 1.517864 5 1 0 0.244585 -1.245892 2.327913 6 1 0 0.244717 1.246085 2.327839 7 6 0 -0.708432 -0.691156 -0.941942 8 1 0 -0.351989 -1.342417 -1.727432 9 6 0 -0.708461 0.691156 -0.941993 10 1 0 -0.351942 1.342432 -1.727431 11 1 0 0.942199 2.445268 0.297509 12 1 0 0.941931 -2.445243 0.297612 13 6 0 2.114518 0.779046 -0.583042 14 1 0 1.973372 1.172282 -1.598789 15 1 0 3.103332 1.139268 -0.267069 16 6 0 2.114489 -0.779181 -0.582929 17 1 0 1.973503 -1.172550 -1.598645 18 1 0 3.103225 -1.139401 -0.266717 19 8 0 -1.815586 -1.149521 -0.238489 20 8 0 -1.815510 1.149563 -0.238457 21 6 0 -2.517548 0.000028 0.222893 22 1 0 -3.540081 0.000064 -0.184943 23 1 0 -2.548237 0.000031 1.319521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383278 0.000000 3 C 2.402326 2.733071 0.000000 4 C 1.411489 2.402315 1.383268 0.000000 5 H 1.087462 2.146273 3.378942 2.167945 0.000000 6 H 2.167939 3.378928 2.146257 1.087463 2.491977 7 C 2.849073 2.309012 3.018312 3.173095 3.450786 8 H 3.479384 2.526252 3.704093 3.986955 4.100126 9 C 3.173095 3.018228 2.309211 2.849142 3.918257 10 H 3.986906 3.704008 2.526315 3.479345 4.847791 11 H 3.385762 3.814673 1.088880 2.135523 4.270113 12 H 2.135529 1.088881 3.814684 3.385758 2.459036 13 C 2.922007 2.560070 1.514974 2.517664 4.008825 14 H 3.845655 3.325574 2.156651 3.388130 4.924963 15 H 3.496789 3.280607 2.129357 3.001832 4.538210 16 C 2.517640 1.514987 2.560051 2.921962 3.491040 17 H 3.388162 2.156665 3.325671 3.845701 4.290967 18 H 3.001663 2.129344 3.280459 3.496581 3.862030 19 O 3.123577 2.962731 3.881036 3.605864 3.292417 20 O 3.605723 3.880838 2.962846 3.123539 4.070436 21 C 3.565820 3.849780 3.849961 3.565894 3.689553 22 H 4.650023 4.847203 4.847368 4.650084 4.710684 23 H 3.358212 3.994631 3.994814 3.358302 3.220097 6 7 8 9 10 6 H 0.000000 7 C 3.918273 0.000000 8 H 4.847848 1.080828 0.000000 9 C 3.450840 1.382312 2.208938 0.000000 10 H 4.100061 2.208972 2.684849 1.080823 0.000000 11 H 2.459016 3.754727 4.485740 2.708865 2.644131 12 H 4.270110 2.708692 2.644098 3.754652 4.485687 13 C 3.491062 3.203022 3.448752 2.847065 2.776771 14 H 4.290933 3.331054 3.427472 2.802693 2.335077 15 H 3.862207 4.281992 4.497851 3.896934 3.756708 16 C 4.008781 2.847021 2.776803 3.203103 3.448827 17 H 4.925016 2.802816 2.335242 3.331295 3.427742 18 H 4.537989 3.896869 3.756781 4.282043 4.497928 19 O 4.070604 1.389508 2.096730 2.260252 3.251004 20 O 3.292374 2.260255 3.250985 1.389481 2.096729 21 C 3.689657 2.259972 3.208671 2.259959 3.208685 22 H 4.710769 3.011489 3.787540 3.011446 3.787539 23 H 3.220240 2.996136 3.988683 2.996143 3.988693 11 12 13 14 15 11 H 0.000000 12 H 4.890511 0.000000 13 C 2.219459 3.542111 0.000000 14 H 2.505945 4.212682 1.098317 0.000000 15 H 2.587447 4.223652 1.098795 1.746820 0.000000 16 C 3.542105 2.219461 1.558227 2.204562 2.181289 17 H 4.212790 2.505928 2.204555 2.344832 2.897259 18 H 4.223534 2.587447 2.181293 2.897389 2.278669 19 O 4.562365 3.093574 4.391333 4.647299 5.425415 20 O 3.093714 4.562179 3.962467 4.025748 4.918936 21 C 4.237289 4.237089 4.765757 4.986087 5.756060 22 H 5.128608 5.128432 5.721870 5.811301 6.740881 23 H 4.382560 4.382343 5.095870 5.507781 5.979579 16 17 18 19 20 16 C 0.000000 17 H 1.098315 0.000000 18 H 1.098794 1.746826 0.000000 19 O 3.962484 4.025885 4.918902 0.000000 20 O 4.391310 4.647466 5.425321 2.299084 0.000000 21 C 4.765741 4.986229 5.755963 1.423758 1.423774 22 H 5.721869 5.811471 6.740815 2.073234 2.073248 23 H 5.095832 5.507883 5.979421 2.070179 2.070171 21 22 23 21 C 0.000000 22 H 1.100865 0.000000 23 H 1.097057 1.801990 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 -0.795324 0.705661 1.472258 2 6 0 -1.091854 1.366523 0.293789 3 6 0 -1.092066 -1.366547 0.293671 4 6 0 -0.795412 -0.705828 1.472177 5 1 0 -0.348493 1.245834 2.303599 6 1 0 -0.348627 -1.246143 2.303452 7 6 0 0.753144 0.691183 -0.919238 8 1 0 0.433017 1.342468 -1.720197 9 6 0 0.753172 -0.691129 -0.919325 10 1 0 0.432964 -1.342382 -1.720272 11 1 0 -0.952479 -2.445268 0.243301 12 1 0 -0.952205 2.445243 0.243549 13 6 0 -2.083276 -0.779018 -0.689924 14 1 0 -1.895800 -1.172227 -1.698160 15 1 0 -3.085512 -1.139245 -0.419538 16 6 0 -2.083248 0.779209 -0.689768 17 1 0 -1.895932 1.172605 -1.697958 18 1 0 -3.085416 1.139424 -0.419119 19 8 0 1.826951 1.149525 -0.165849 20 8 0 1.826868 -1.149558 -0.165884 21 6 0 2.507064 -0.000038 0.327138 22 1 0 3.547187 -0.000067 -0.033482 23 1 0 2.487542 -0.000071 1.424022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294059 1.0021382 0.9342897 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8487189804 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000049 0.002199 0.000021 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=164757868. 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) = -500.490276711 A.U. after 12 cycles NFock= 12 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 0.000113063 -0.000066897 -0.000099820 2 6 0.000056253 -0.000021533 0.000091561 3 6 0.000050069 0.000024507 0.000088425 4 6 0.000114710 0.000065825 -0.000097373 5 1 -0.000005895 -0.000015796 -0.000026834 6 1 -0.000004396 0.000016273 -0.000026176 7 6 -0.000097094 0.000196737 -0.000091333 8 1 0.000048267 -0.000072613 0.000105499 9 6 -0.000086506 -0.000197690 -0.000082970 10 1 0.000047447 0.000072657 0.000104086 11 1 -0.000001635 -0.000012561 -0.000034221 12 1 -0.000003388 0.000012909 -0.000035166 13 6 -0.000066982 -0.000080980 -0.000035728 14 1 0.000024971 -0.000015378 0.000009926 15 1 -0.000042190 -0.000015289 0.000016571 16 6 -0.000071170 0.000078841 -0.000036029 17 1 0.000024647 0.000015043 0.000009393 18 1 -0.000041636 0.000015505 0.000016351 19 8 0.000059756 0.000158520 0.000188557 20 8 0.000049807 -0.000160234 0.000187122 21 6 -0.000012935 0.000002194 0.000305913 22 1 0.000007639 0.000000112 -0.000180909 23 1 -0.000162803 -0.000000154 -0.000376844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376844 RMS 0.000099467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371743 RMS 0.000069847 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02831 0.03216 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05474 0.07199 0.07206 0.07504 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09513 0.10051 0.10655 0.10969 0.11804 Eigenvalues --- 0.11870 0.12685 0.14569 0.18640 0.19002 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28658 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32077 0.32721 0.33950 0.35271 0.35274 Eigenvalues --- 0.35973 0.36063 0.37483 0.38793 0.39111 Eigenvalues --- 0.41539 0.41728 0.43844 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56191 -0.56190 -0.17434 0.17428 0.15277 D67 R13 D3 D33 D20 1 -0.15271 0.12458 0.11761 -0.11760 -0.11191 RFO step: Lambda0=2.200092259D-07 Lambda=-1.56447040D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03941106 RMS(Int)= 0.00175731 Iteration 2 RMS(Cart)= 0.00211905 RMS(Int)= 0.00049795 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61402 -0.00015 0.00000 -0.00015 -0.00023 2.61378 R2 2.66733 0.00005 0.00000 -0.00019 -0.00036 2.66697 R3 2.05501 -0.00001 0.00000 -0.00033 -0.00033 2.05468 R4 4.36340 0.00002 0.00000 -0.00031 -0.00035 4.36306 R5 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R6 2.86291 -0.00005 0.00000 -0.00025 -0.00014 2.86277 R7 2.61400 -0.00015 0.00000 0.00014 0.00006 2.61405 R8 4.36378 0.00002 0.00000 -0.00562 -0.00565 4.35812 R9 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R10 2.86289 -0.00005 0.00000 -0.00003 0.00009 2.86298 R11 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 R12 2.04247 -0.00002 0.00000 0.00049 0.00049 2.04296 R13 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R14 2.62579 0.00005 0.00000 -0.00031 -0.00029 2.62550 R15 2.04246 -0.00002 0.00000 0.00061 0.00061 2.04307 R16 2.62574 0.00005 0.00000 0.00036 0.00041 2.62614 R17 2.07552 -0.00002 0.00000 0.00006 0.00006 2.07558 R18 2.07642 -0.00004 0.00000 -0.00020 -0.00020 2.07623 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07551 -0.00002 0.00000 0.00010 0.00010 2.07562 R21 2.07642 -0.00004 0.00000 -0.00015 -0.00015 2.07627 R22 2.69051 -0.00011 0.00000 -0.00252 -0.00262 2.68790 R23 2.69054 -0.00012 0.00000 -0.00291 -0.00299 2.68756 R24 2.08033 0.00006 0.00000 0.00402 0.00402 2.08435 R25 2.07314 -0.00037 0.00000 -0.00252 -0.00252 2.07061 A1 2.06882 0.00000 0.00000 0.00001 0.00010 2.06891 A2 2.09677 -0.00003 0.00000 0.00031 0.00027 2.09705 A3 2.09070 0.00002 0.00000 0.00043 0.00037 2.09107 A4 1.70776 0.00006 0.00000 -0.00359 -0.00347 1.70430 A5 2.07728 0.00002 0.00000 -0.00001 -0.00012 2.07716 A6 2.10385 -0.00002 0.00000 0.00105 0.00102 2.10486 A7 1.73456 0.00000 0.00000 0.00172 0.00175 1.73631 A8 1.63929 -0.00007 0.00000 0.00155 0.00138 1.64067 A9 2.02419 0.00000 0.00000 -0.00084 -0.00069 2.02351 A10 1.70768 0.00006 0.00000 -0.00233 -0.00221 1.70546 A11 2.07729 0.00002 0.00000 -0.00016 -0.00026 2.07703 A12 2.10391 -0.00002 0.00000 0.00032 0.00029 2.10420 A13 1.73455 0.00000 0.00000 0.00166 0.00169 1.73624 A14 1.63919 -0.00007 0.00000 0.00277 0.00261 1.64180 A15 2.02421 0.00000 0.00000 -0.00099 -0.00085 2.02336 A16 2.06885 0.00000 0.00000 -0.00033 -0.00025 2.06859 A17 2.09069 0.00002 0.00000 0.00052 0.00046 2.09116 A18 2.09676 -0.00003 0.00000 0.00048 0.00044 2.09720 A19 1.54720 -0.00014 0.00000 -0.00190 -0.00201 1.54519 A20 1.86767 0.00000 0.00000 -0.00058 -0.00055 1.86712 A21 1.80923 0.00017 0.00000 -0.00687 -0.00634 1.80289 A22 2.21747 0.00009 0.00000 0.00133 0.00157 2.21904 A23 2.01743 -0.00004 0.00000 0.00431 0.00478 2.02220 A24 1.90697 -0.00006 0.00000 -0.00050 -0.00140 1.90557 A25 1.86757 0.00000 0.00000 0.00077 0.00079 1.86836 A26 1.54708 -0.00014 0.00000 -0.00011 -0.00022 1.54686 A27 1.80919 0.00018 0.00000 -0.00671 -0.00618 1.80301 A28 2.21754 0.00009 0.00000 0.00038 0.00062 2.21816 A29 1.90700 -0.00006 0.00000 -0.00094 -0.00182 1.90518 A30 2.01747 -0.00004 0.00000 0.00378 0.00425 2.02172 A31 1.92354 0.00002 0.00000 -0.00017 -0.00016 1.92339 A32 1.88586 -0.00003 0.00000 -0.00011 -0.00009 1.88577 A33 1.96897 0.00002 0.00000 0.00002 -0.00002 1.96895 A34 1.83819 0.00001 0.00000 0.00001 0.00000 1.83819 A35 1.93703 -0.00001 0.00000 -0.00010 -0.00006 1.93696 A36 1.90480 0.00000 0.00000 0.00035 0.00034 1.90514 A37 1.96898 0.00002 0.00000 0.00000 -0.00005 1.96893 A38 1.92355 0.00002 0.00000 -0.00024 -0.00023 1.92332 A39 1.88583 -0.00003 0.00000 0.00017 0.00019 1.88602 A40 1.93702 -0.00001 0.00000 -0.00001 0.00003 1.93705 A41 1.90481 0.00000 0.00000 0.00026 0.00025 1.90506 A42 1.83820 0.00001 0.00000 -0.00018 -0.00019 1.83801 A43 1.86561 0.00011 0.00000 0.00167 -0.00179 1.86383 A44 1.86561 0.00010 0.00000 0.00173 -0.00168 1.86393 A45 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87728 A46 1.91551 -0.00001 0.00000 0.00207 0.00270 1.91821 A47 1.91530 0.00006 0.00000 -0.00217 -0.00147 1.91383 A48 1.91551 -0.00001 0.00000 0.00208 0.00271 1.91822 A49 1.91527 0.00006 0.00000 -0.00180 -0.00109 1.91417 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 D1 -1.14726 0.00004 0.00000 -0.00174 -0.00159 -1.14885 D2 -2.98591 0.00000 0.00000 -0.00156 -0.00149 -2.98741 D3 0.58579 0.00000 0.00000 -0.00188 -0.00187 0.58392 D4 1.74682 0.00003 0.00000 0.00172 0.00182 1.74863 D5 -0.09184 -0.00001 0.00000 0.00190 0.00191 -0.08992 D6 -2.80332 -0.00002 0.00000 0.00158 0.00154 -2.80178 D7 -0.00004 0.00000 0.00000 0.00042 0.00042 0.00038 D8 2.89494 -0.00002 0.00000 0.00347 0.00342 2.89836 D9 -2.89500 0.00002 0.00000 -0.00301 -0.00296 -2.89796 D10 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D11 -3.04706 0.00001 0.00000 0.00281 0.00287 -3.04419 D12 0.99269 -0.00003 0.00000 0.00222 0.00206 0.99475 D13 -1.02190 -0.00005 0.00000 0.00614 0.00672 -1.01518 D14 -0.93045 0.00004 0.00000 0.00225 0.00224 -0.92821 D15 3.10930 0.00000 0.00000 0.00166 0.00143 3.11073 D16 1.09471 -0.00002 0.00000 0.00558 0.00609 1.10080 D17 1.11423 0.00003 0.00000 0.00201 0.00213 1.11635 D18 -1.12921 -0.00001 0.00000 0.00142 0.00131 -1.12790 D19 3.13939 -0.00003 0.00000 0.00534 0.00597 -3.13783 D20 -0.55504 0.00000 0.00000 0.00274 0.00277 -0.55228 D21 -2.73094 -0.00001 0.00000 0.00293 0.00293 -2.72800 D22 1.55228 -0.00001 0.00000 0.00318 0.00318 1.55546 D23 1.21648 0.00003 0.00000 -0.00033 -0.00027 1.21621 D24 -0.95941 0.00002 0.00000 -0.00013 -0.00010 -0.95951 D25 -2.95938 0.00002 0.00000 0.00012 0.00014 -2.95924 D26 3.00418 -0.00001 0.00000 0.00225 0.00228 3.00647 D27 0.82829 -0.00002 0.00000 0.00245 0.00245 0.83074 D28 -1.17168 -0.00002 0.00000 0.00270 0.00270 -1.16898 D29 1.14724 -0.00004 0.00000 0.00206 0.00192 1.14916 D30 -1.74685 -0.00003 0.00000 -0.00100 -0.00109 -1.74794 D31 2.98583 0.00000 0.00000 0.00254 0.00248 2.98832 D32 0.09174 0.00001 0.00000 -0.00052 -0.00053 0.09121 D33 -0.58565 0.00000 0.00000 0.00015 0.00014 -0.58551 D34 2.80344 0.00002 0.00000 -0.00292 -0.00288 2.80057 D35 -0.99276 0.00003 0.00000 -0.00076 -0.00060 -0.99337 D36 3.04697 -0.00001 0.00000 -0.00128 -0.00135 3.04562 D37 1.02180 0.00005 0.00000 -0.00455 -0.00512 1.01668 D38 -3.10935 0.00000 0.00000 -0.00038 -0.00016 -3.10951 D39 0.93038 -0.00004 0.00000 -0.00091 -0.00090 0.92948 D40 -1.09479 0.00001 0.00000 -0.00417 -0.00467 -1.09946 D41 1.12917 0.00001 0.00000 -0.00025 -0.00015 1.12902 D42 -1.11428 -0.00003 0.00000 -0.00077 -0.00089 -1.11517 D43 -3.13945 0.00002 0.00000 -0.00403 -0.00466 3.13907 D44 2.73066 0.00001 0.00000 0.00071 0.00071 2.73137 D45 -1.55256 0.00001 0.00000 0.00057 0.00058 -1.55199 D46 0.55477 0.00000 0.00000 0.00096 0.00093 0.55569 D47 0.95928 -0.00002 0.00000 0.00168 0.00165 0.96093 D48 2.95925 -0.00001 0.00000 0.00154 0.00152 2.96076 D49 -1.21661 -0.00003 0.00000 0.00193 0.00187 -1.21474 D50 -0.82836 0.00002 0.00000 -0.00143 -0.00144 -0.82980 D51 1.17160 0.00002 0.00000 -0.00157 -0.00157 1.17003 D52 -3.00425 0.00001 0.00000 -0.00118 -0.00122 -3.00547 D53 0.00005 0.00000 0.00000 -0.00085 -0.00085 -0.00081 D54 1.77204 -0.00014 0.00000 -0.00019 -0.00021 1.77183 D55 -1.94809 -0.00018 0.00000 0.00697 0.00675 -1.94134 D56 -1.77215 0.00015 0.00000 0.00155 0.00157 -1.77058 D57 -0.00016 0.00000 0.00000 0.00222 0.00221 0.00206 D58 2.56290 -0.00003 0.00000 0.00938 0.00917 2.57207 D59 1.94826 0.00018 0.00000 -0.00933 -0.00911 1.93916 D60 -2.56293 0.00003 0.00000 -0.00866 -0.00846 -2.57139 D61 0.00013 0.00000 0.00000 -0.00150 -0.00150 -0.00137 D62 1.97692 0.00013 0.00000 0.08305 0.08288 2.05981 D63 -2.64587 0.00005 0.00000 0.07865 0.07873 -2.56714 D64 -0.00957 0.00007 0.00000 0.08728 0.08717 0.07760 D65 -1.97701 -0.00013 0.00000 -0.08211 -0.08195 -2.05895 D66 0.00937 -0.00006 0.00000 -0.08491 -0.08481 -0.07544 D67 2.64593 -0.00005 0.00000 -0.07969 -0.07978 2.56615 D68 0.00016 0.00000 0.00000 -0.00219 -0.00219 -0.00203 D69 2.16868 0.00003 0.00000 -0.00251 -0.00250 2.16618 D70 -2.09629 0.00002 0.00000 -0.00259 -0.00257 -2.09886 D71 -2.16834 -0.00003 0.00000 -0.00190 -0.00192 -2.17026 D72 0.00017 0.00000 0.00000 -0.00223 -0.00223 -0.00206 D73 2.01839 0.00000 0.00000 -0.00230 -0.00230 2.01609 D74 2.09664 -0.00002 0.00000 -0.00206 -0.00208 2.09456 D75 -2.01803 0.00000 0.00000 -0.00239 -0.00239 -2.02042 D76 0.00019 0.00000 0.00000 -0.00246 -0.00246 -0.00227 D77 0.01519 -0.00011 0.00000 -0.13819 -0.13810 -0.12291 D78 2.09961 -0.00019 0.00000 -0.13420 -0.13458 1.96503 D79 -2.06881 -0.00016 0.00000 -0.13510 -0.13468 -2.20350 D80 -0.01512 0.00010 0.00000 0.13730 0.13721 0.12209 D81 -2.09954 0.00019 0.00000 0.13332 0.13370 -1.96584 D82 2.06891 0.00016 0.00000 0.13398 0.13355 2.20246 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300774 0.001800 NO RMS Displacement 0.039297 0.001200 NO Predicted change in Energy=-9.003730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758590 -0.705890 1.524792 2 6 0 1.095054 -1.366650 0.357185 3 6 0 1.093208 1.365999 0.356477 4 6 0 0.757819 0.705410 1.524660 5 1 0 0.287240 -1.246581 2.341907 6 1 0 0.285924 1.245815 2.341636 7 6 0 -0.712925 -0.691320 -0.910031 8 1 0 -0.368120 -1.344385 -1.699568 9 6 0 -0.711959 0.690979 -0.910158 10 1 0 -0.367622 1.342689 -1.701095 11 1 0 0.956883 2.445000 0.302260 12 1 0 0.959079 -2.445691 0.303013 13 6 0 2.116794 0.778995 -0.593780 14 1 0 1.962888 1.172738 -1.607511 15 1 0 3.109255 1.139335 -0.289972 16 6 0 2.116712 -0.778918 -0.594522 17 1 0 1.960681 -1.171777 -1.608293 18 1 0 3.109869 -1.139572 -0.293298 19 8 0 -1.803302 -1.146974 -0.179436 20 8 0 -1.803115 1.147895 -0.180871 21 6 0 -2.554162 0.000869 0.197142 22 1 0 -3.526778 0.000645 -0.323057 23 1 0 -2.707399 0.001369 1.282095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383155 0.000000 3 C 2.402010 2.732649 0.000000 4 C 1.411300 2.402116 1.383298 0.000000 5 H 1.087287 2.146182 3.378918 2.167857 0.000000 6 H 2.167902 3.379010 2.146394 1.087277 2.492396 7 C 2.844984 2.308830 3.016408 3.168859 3.447281 8 H 3.474716 2.524205 3.702564 3.983096 4.095434 9 C 3.169028 3.017498 2.306219 2.844082 3.915158 10 H 3.983890 3.703573 2.523523 3.475376 4.845516 11 H 3.385559 3.814549 1.088930 2.135430 4.270404 12 H 2.135380 1.088923 3.814423 3.385612 2.458927 13 C 2.921977 2.559703 1.515022 2.517939 4.008551 14 H 3.845894 3.325908 2.156605 3.388375 4.925323 15 H 3.496262 3.279601 2.129254 3.001738 4.536866 16 C 2.518198 1.514913 2.559810 2.922457 3.491173 17 H 3.387963 2.156476 3.324625 3.845270 4.290697 18 H 3.003673 2.129360 3.281313 3.498724 3.863029 19 O 3.108415 2.955789 3.871951 3.590908 3.276807 20 O 3.592790 3.874509 2.953811 3.108539 4.058018 21 C 3.638199 3.900320 3.897727 3.637019 3.772230 22 H 4.719970 4.867602 4.865205 4.718954 4.817088 23 H 3.545730 4.145550 4.142897 3.544327 3.412982 6 7 8 9 10 6 H 0.000000 7 C 3.914528 0.000000 8 H 4.844403 1.081089 0.000000 9 C 3.446416 1.382299 2.210000 0.000000 10 H 4.096362 2.209572 2.687075 1.081146 0.000000 11 H 2.459123 3.754252 4.485799 2.707689 2.642505 12 H 4.270403 2.710146 2.642851 3.755376 4.486469 13 C 3.490942 3.204552 3.450552 2.847751 2.777809 14 H 4.291074 3.334842 3.431907 2.805923 2.338572 15 H 3.861075 4.283087 4.499774 3.897093 3.757831 16 C 4.009034 2.848519 2.777637 3.203373 3.449294 17 H 4.924581 2.804742 2.336973 3.331704 3.428140 18 H 4.539562 3.898082 3.757120 4.282266 4.498495 19 O 4.055381 1.389357 2.099885 2.258994 3.251930 20 O 3.276692 2.258960 3.252247 1.389696 2.099921 21 C 3.770257 2.257235 3.191551 2.257449 3.191355 22 H 4.815364 2.956539 3.698784 2.957102 3.698694 23 H 3.410463 3.043544 4.021641 3.043570 4.021582 11 12 13 14 15 11 H 0.000000 12 H 4.890691 0.000000 13 C 2.218976 3.541629 0.000000 14 H 2.505578 4.213165 1.098350 0.000000 15 H 2.586157 4.222239 1.098691 1.746763 0.000000 16 C 3.541619 2.218967 1.557912 2.204262 2.181189 17 H 4.211756 2.505824 2.204340 2.344516 2.898004 18 H 4.223647 2.586007 2.181143 2.896463 2.278910 19 O 4.555539 3.090335 4.387276 4.648081 5.419654 20 O 3.087634 4.558258 3.958822 4.027245 4.913589 21 C 4.279283 4.282491 4.800924 5.003378 5.797213 22 H 5.144813 5.147760 5.703422 5.758477 6.733100 23 H 4.512025 4.515503 5.234162 5.615471 6.131870 16 17 18 19 20 16 C 0.000000 17 H 1.098369 0.000000 18 H 1.098713 1.746677 0.000000 19 O 3.959075 4.026142 4.914496 0.000000 20 O 4.387340 4.645920 5.420568 2.294870 0.000000 21 C 4.801235 5.001849 5.798481 1.422373 1.422193 22 H 5.703541 5.756614 6.733948 2.075578 2.075431 23 H 5.234748 5.614409 6.133859 2.066920 2.067008 21 22 23 21 C 0.000000 22 H 1.102990 0.000000 23 H 1.095722 1.802192 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 -0.811380 0.707026 1.470002 2 6 0 -1.101185 1.366541 0.289252 3 6 0 -1.098236 -1.366106 0.291237 4 6 0 -0.810049 -0.704273 1.471254 5 1 0 -0.373267 1.248690 2.304777 6 1 0 -0.370959 -1.243704 2.306949 7 6 0 0.756246 0.690798 -0.904070 8 1 0 0.443004 1.342970 -1.707379 9 6 0 0.755830 -0.691501 -0.902911 10 1 0 0.443625 -1.344104 -1.706349 11 1 0 -0.959429 -2.445099 0.243544 12 1 0 -0.963580 2.445588 0.239521 13 6 0 -2.083270 -0.780440 -0.699719 14 1 0 -1.888830 -1.175072 -1.706114 15 1 0 -3.086935 -1.140922 -0.435461 16 6 0 -2.083772 0.777471 -0.701951 17 1 0 -1.887517 1.169442 -1.709054 18 1 0 -3.088313 1.137980 -0.440993 19 8 0 1.816383 1.147611 -0.130932 20 8 0 1.817157 -1.147258 -0.130173 21 6 0 2.552049 0.000448 0.276445 22 1 0 3.544672 0.000601 -0.204479 23 1 0 2.661817 0.001035 1.366654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399301 0.9975001 0.9284105 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5632927632 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000463 0.000524 -0.000180 Ang= 0.08 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=164757868. 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) = -500.490423951 A.U. after 12 cycles NFock= 12 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 0.000112472 -0.000180339 -0.000116753 2 6 -0.000006120 -0.000061589 0.000119113 3 6 0.000047017 0.000039850 0.000167337 4 6 0.000102037 0.000194980 -0.000159367 5 1 -0.000129819 0.000003329 -0.000060526 6 1 -0.000138173 -0.000005341 -0.000063275 7 6 0.000188470 -0.000036626 -0.000558594 8 1 0.000185922 0.000019579 0.000072529 9 6 0.000053398 0.000041056 -0.000624373 10 1 0.000202530 -0.000014902 0.000091763 11 1 -0.000045266 -0.000014867 -0.000018221 12 1 -0.000026353 0.000010561 -0.000006731 13 6 -0.000227670 -0.000067369 -0.000067833 14 1 -0.000008266 -0.000020854 0.000004275 15 1 -0.000003553 0.000023327 0.000033573 16 6 -0.000186415 0.000076787 -0.000065623 17 1 -0.000007722 0.000022009 0.000007376 18 1 -0.000008172 -0.000024473 0.000033231 19 8 -0.000230746 -0.000458828 0.000785884 20 8 -0.000128552 0.000479729 0.000790427 21 6 -0.000054520 -0.000025617 0.000167194 22 1 0.000221009 -0.000003940 -0.000314040 23 1 0.000088490 0.000003540 -0.000217367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790427 RMS 0.000214008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467721 RMS 0.000106778 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00007 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05474 0.07199 0.07205 0.07503 Eigenvalues --- 0.07549 0.07929 0.08525 0.09190 0.09483 Eigenvalues --- 0.09507 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11873 0.12668 0.14568 0.18629 0.18992 Eigenvalues --- 0.23391 0.25509 0.25892 0.25956 0.28657 Eigenvalues --- 0.29608 0.29901 0.30413 0.31513 0.31907 Eigenvalues --- 0.32034 0.32720 0.33947 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37399 0.38792 0.39098 Eigenvalues --- 0.41536 0.41667 0.43842 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56184 0.56175 0.17477 -0.17465 0.15234 D63 R13 D3 D33 D20 1 -0.15231 -0.12434 -0.11767 0.11764 0.11199 RFO step: Lambda0=6.940500067D-09 Lambda=-4.52437784D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05916233 RMS(Int)= 0.03275765 Iteration 2 RMS(Cart)= 0.04438379 RMS(Int)= 0.00459013 Iteration 3 RMS(Cart)= 0.00273895 RMS(Int)= 0.00388840 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00388840 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00388840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61378 -0.00014 0.00000 0.00007 -0.00040 2.61339 R2 2.66697 0.00019 0.00000 -0.00036 -0.00132 2.66565 R3 2.05468 0.00001 0.00000 -0.00094 -0.00094 2.05374 R4 4.36306 -0.00028 0.00000 -0.04167 -0.04203 4.32103 R5 2.05777 -0.00001 0.00000 0.00021 0.00021 2.05797 R6 2.86277 -0.00009 0.00000 0.00006 0.00096 2.86373 R7 2.61405 -0.00017 0.00000 -0.00248 -0.00293 2.61112 R8 4.35812 -0.00028 0.00000 0.00086 0.00044 4.35856 R9 2.05778 -0.00001 0.00000 0.00006 0.00006 2.05783 R10 2.86298 -0.00011 0.00000 -0.00168 -0.00080 2.86218 R11 2.05466 0.00001 0.00000 -0.00075 -0.00075 2.05390 R12 2.04296 -0.00001 0.00000 0.00176 0.00176 2.04472 R13 2.61217 0.00020 0.00000 0.00170 0.00119 2.61335 R14 2.62550 0.00047 0.00000 0.01001 0.01050 2.63600 R15 2.04307 -0.00001 0.00000 0.00082 0.00082 2.04389 R16 2.62614 0.00041 0.00000 0.00430 0.00434 2.63048 R17 2.07558 -0.00001 0.00000 0.00028 0.00028 2.07586 R18 2.07623 0.00001 0.00000 0.00033 0.00033 2.07655 R19 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94584 R20 2.07562 -0.00001 0.00000 0.00008 0.00008 2.07570 R21 2.07627 0.00001 0.00000 -0.00007 -0.00007 2.07619 R22 2.68790 0.00005 0.00000 -0.00661 -0.00708 2.68081 R23 2.68756 0.00009 0.00000 -0.00333 -0.00417 2.68339 R24 2.08435 -0.00005 0.00000 0.00947 0.00947 2.09382 R25 2.07061 -0.00023 0.00000 -0.00723 -0.00723 2.06339 A1 2.06891 0.00001 0.00000 -0.00143 -0.00082 2.06810 A2 2.09705 -0.00003 0.00000 0.00046 0.00016 2.09721 A3 2.09107 0.00001 0.00000 -0.00016 -0.00058 2.09049 A4 1.70430 -0.00004 0.00000 -0.00649 -0.00568 1.69861 A5 2.07716 0.00001 0.00000 -0.00149 -0.00219 2.07498 A6 2.10486 -0.00001 0.00000 0.00077 0.00041 2.10527 A7 1.73631 0.00000 0.00000 0.00085 0.00112 1.73743 A8 1.64067 -0.00005 0.00000 0.01028 0.00904 1.64971 A9 2.02351 0.00004 0.00000 -0.00105 0.00005 2.02356 A10 1.70546 -0.00004 0.00000 -0.01626 -0.01545 1.69002 A11 2.07703 0.00001 0.00000 -0.00004 -0.00081 2.07622 A12 2.10420 0.00000 0.00000 0.00554 0.00514 2.10934 A13 1.73624 -0.00001 0.00000 0.00056 0.00086 1.73710 A14 1.64180 -0.00005 0.00000 0.00201 0.00076 1.64256 A15 2.02336 0.00003 0.00000 0.00049 0.00159 2.02496 A16 2.06859 0.00002 0.00000 0.00124 0.00188 2.07047 A17 2.09116 0.00000 0.00000 -0.00089 -0.00130 2.08985 A18 2.09720 -0.00003 0.00000 -0.00060 -0.00090 2.09630 A19 1.54519 -0.00001 0.00000 0.00521 0.00468 1.54987 A20 1.86712 0.00001 0.00000 0.00646 0.00666 1.87378 A21 1.80289 -0.00018 0.00000 -0.02943 -0.02487 1.77802 A22 2.21904 -0.00001 0.00000 -0.00007 0.00135 2.22039 A23 2.02220 0.00006 0.00000 0.01621 0.01986 2.04206 A24 1.90557 0.00005 0.00000 -0.00720 -0.01402 1.89155 A25 1.86836 0.00001 0.00000 -0.00447 -0.00414 1.86422 A26 1.54686 -0.00002 0.00000 -0.00918 -0.00960 1.53726 A27 1.80301 -0.00020 0.00000 -0.03158 -0.02722 1.77578 A28 2.21816 -0.00001 0.00000 0.00774 0.00903 2.22719 A29 1.90518 0.00006 0.00000 -0.00341 -0.01071 1.89448 A30 2.02172 0.00005 0.00000 0.02047 0.02389 2.04561 A31 1.92339 0.00000 0.00000 -0.00113 -0.00104 1.92235 A32 1.88577 -0.00004 0.00000 0.00140 0.00150 1.88727 A33 1.96895 0.00004 0.00000 -0.00011 -0.00043 1.96852 A34 1.83819 0.00002 0.00000 -0.00068 -0.00072 1.83746 A35 1.93696 -0.00001 0.00000 0.00016 0.00042 1.93739 A36 1.90514 -0.00001 0.00000 0.00038 0.00031 1.90545 A37 1.96893 0.00003 0.00000 -0.00020 -0.00048 1.96845 A38 1.92332 0.00000 0.00000 -0.00108 -0.00099 1.92233 A39 1.88602 -0.00004 0.00000 0.00003 0.00012 1.88613 A40 1.93705 -0.00001 0.00000 -0.00052 -0.00026 1.93679 A41 1.90506 0.00000 0.00000 0.00122 0.00113 1.90619 A42 1.83801 0.00001 0.00000 0.00065 0.00061 1.83862 A43 1.86383 -0.00027 0.00000 -0.01822 -0.04376 1.82006 A44 1.86393 -0.00027 0.00000 -0.01922 -0.04568 1.81825 A45 1.87728 0.00041 0.00000 -0.00749 -0.02901 1.84827 A46 1.91821 -0.00018 0.00000 0.00558 0.01010 1.92830 A47 1.91383 -0.00014 0.00000 -0.00439 0.00164 1.91547 A48 1.91822 -0.00017 0.00000 0.00553 0.01007 1.92829 A49 1.91417 -0.00014 0.00000 -0.00757 -0.00153 1.91264 A50 1.92162 0.00022 0.00000 0.00793 0.00762 1.92924 D1 -1.14885 0.00000 0.00000 -0.00716 -0.00606 -1.15491 D2 -2.98741 0.00001 0.00000 -0.00375 -0.00329 -2.99069 D3 0.58392 -0.00009 0.00000 0.00116 0.00121 0.58514 D4 1.74863 -0.00005 0.00000 -0.01243 -0.01171 1.73692 D5 -0.08992 -0.00003 0.00000 -0.00902 -0.00894 -0.09887 D6 -2.80178 -0.00013 0.00000 -0.00410 -0.00444 -2.80622 D7 0.00038 -0.00001 0.00000 -0.00434 -0.00433 -0.00395 D8 2.89836 -0.00005 0.00000 -0.00557 -0.00595 2.89241 D9 -2.89796 0.00004 0.00000 0.00082 0.00119 -2.89676 D10 0.00002 0.00000 0.00000 -0.00041 -0.00042 -0.00040 D11 -3.04419 -0.00002 0.00000 0.00349 0.00373 -3.04046 D12 0.99475 0.00000 0.00000 0.00027 -0.00093 0.99381 D13 -1.01518 0.00002 0.00000 0.01892 0.02311 -0.99207 D14 -0.92821 -0.00002 0.00000 0.00035 0.00016 -0.92805 D15 3.11073 0.00000 0.00000 -0.00286 -0.00450 3.10623 D16 1.10080 0.00002 0.00000 0.01579 0.01954 1.12034 D17 1.11635 0.00000 0.00000 0.00171 0.00246 1.11881 D18 -1.12790 0.00002 0.00000 -0.00150 -0.00220 -1.13010 D19 -3.13783 0.00005 0.00000 0.01715 0.02184 -3.11599 D20 -0.55228 0.00008 0.00000 -0.00644 -0.00621 -0.55849 D21 -2.72800 0.00007 0.00000 -0.00478 -0.00475 -2.73275 D22 1.55546 0.00007 0.00000 -0.00501 -0.00501 1.55045 D23 1.21621 0.00000 0.00000 -0.00759 -0.00723 1.20898 D24 -0.95951 -0.00001 0.00000 -0.00594 -0.00577 -0.96529 D25 -2.95924 -0.00001 0.00000 -0.00616 -0.00604 -2.96528 D26 3.00647 -0.00001 0.00000 -0.00155 -0.00130 3.00517 D27 0.83074 -0.00003 0.00000 0.00011 0.00016 0.83090 D28 -1.16898 -0.00002 0.00000 -0.00012 -0.00010 -1.16909 D29 1.14916 0.00001 0.00000 0.00546 0.00430 1.15346 D30 -1.74794 0.00005 0.00000 0.00673 0.00597 -1.74197 D31 2.98832 -0.00002 0.00000 -0.00384 -0.00431 2.98400 D32 0.09121 0.00002 0.00000 -0.00257 -0.00264 0.08857 D33 -0.58551 0.00009 0.00000 0.01188 0.01185 -0.57366 D34 2.80057 0.00014 0.00000 0.01315 0.01352 2.81409 D35 -0.99337 0.00000 0.00000 -0.00954 -0.00835 -1.00171 D36 3.04562 0.00002 0.00000 -0.01342 -0.01358 3.03204 D37 1.01668 -0.00002 0.00000 -0.02938 -0.03370 0.98298 D38 -3.10951 0.00001 0.00000 -0.00513 -0.00351 -3.11301 D39 0.92948 0.00002 0.00000 -0.00901 -0.00874 0.92074 D40 -1.09946 -0.00001 0.00000 -0.02497 -0.02887 -1.12832 D41 1.12902 -0.00002 0.00000 -0.00618 -0.00546 1.12356 D42 -1.11517 0.00000 0.00000 -0.01006 -0.01070 -1.12587 D43 3.13907 -0.00003 0.00000 -0.02603 -0.03082 3.10825 D44 2.73137 -0.00007 0.00000 -0.01722 -0.01729 2.71408 D45 -1.55199 -0.00007 0.00000 -0.01784 -0.01786 -1.56985 D46 0.55569 -0.00008 0.00000 -0.01647 -0.01672 0.53897 D47 0.96093 0.00001 0.00000 -0.00038 -0.00053 0.96041 D48 2.96076 0.00000 0.00000 -0.00100 -0.00110 2.95966 D49 -1.21474 -0.00001 0.00000 0.00037 0.00004 -1.21470 D50 -0.82980 0.00004 0.00000 -0.00213 -0.00218 -0.83198 D51 1.17003 0.00003 0.00000 -0.00276 -0.00276 1.16727 D52 -3.00547 0.00002 0.00000 -0.00139 -0.00162 -3.00709 D53 -0.00081 0.00000 0.00000 0.00539 0.00539 0.00458 D54 1.77183 -0.00003 0.00000 -0.00701 -0.00679 1.76504 D55 -1.94134 0.00020 0.00000 0.04566 0.04343 -1.89791 D56 -1.77058 0.00001 0.00000 -0.00693 -0.00712 -1.77770 D57 0.00206 -0.00001 0.00000 -0.01933 -0.01930 -0.01724 D58 2.57207 0.00021 0.00000 0.03333 0.03091 2.60299 D59 1.93916 -0.00018 0.00000 -0.02876 -0.02642 1.91274 D60 -2.57139 -0.00021 0.00000 -0.04116 -0.03859 -2.60998 D61 -0.00137 0.00002 0.00000 0.01151 0.01162 0.01025 D62 2.05981 0.00000 0.00000 0.21703 0.21374 2.27355 D63 -2.56714 -0.00009 0.00000 0.21260 0.21153 -2.35562 D64 0.07760 0.00006 0.00000 0.22685 0.22330 0.30090 D65 -2.05895 -0.00002 0.00000 -0.22325 -0.21970 -2.27865 D66 -0.07544 -0.00008 0.00000 -0.24496 -0.24117 -0.31661 D67 2.56615 0.00009 0.00000 -0.20245 -0.20083 2.36532 D68 -0.00203 0.00000 0.00000 0.01309 0.01307 0.01105 D69 2.16618 0.00002 0.00000 0.01111 0.01120 2.17738 D70 -2.09886 0.00003 0.00000 0.01233 0.01246 -2.08640 D71 -2.17026 -0.00002 0.00000 0.01454 0.01445 -2.15581 D72 -0.00206 0.00000 0.00000 0.01257 0.01257 0.01051 D73 2.01609 0.00001 0.00000 0.01379 0.01383 2.02993 D74 2.09456 -0.00003 0.00000 0.01505 0.01490 2.10946 D75 -2.02042 -0.00001 0.00000 0.01307 0.01303 -2.00739 D76 -0.00227 0.00000 0.00000 0.01429 0.01429 0.01202 D77 -0.12291 -0.00014 0.00000 -0.37503 -0.37291 -0.49582 D78 1.96503 -0.00021 0.00000 -0.36966 -0.37245 1.59258 D79 -2.20350 -0.00013 0.00000 -0.35908 -0.35534 -2.55884 D80 0.12209 0.00015 0.00000 0.38185 0.37967 0.50176 D81 -1.96584 0.00022 0.00000 0.37644 0.37920 -1.58664 D82 2.20246 0.00014 0.00000 0.36793 0.36421 2.56667 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.686440 0.001800 NO RMS Displacement 0.100686 0.001200 NO Predicted change in Energy=-4.829520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820719 -0.703273 1.539249 2 6 0 1.116697 -1.363845 0.360868 3 6 0 1.129534 1.368524 0.364898 4 6 0 0.825280 0.707321 1.539406 5 1 0 0.369566 -1.241630 2.368555 6 1 0 0.377082 1.247838 2.369024 7 6 0 -0.722341 -0.691543 -0.819996 8 1 0 -0.415400 -1.344812 -1.626095 9 6 0 -0.729433 0.691366 -0.820609 10 1 0 -0.417152 1.352674 -1.617460 11 1 0 0.991173 2.447560 0.316229 12 1 0 0.977351 -2.442879 0.313316 13 6 0 2.111227 0.779107 -0.626504 14 1 0 1.912926 1.170616 -1.633525 15 1 0 3.116446 1.140116 -0.368222 16 6 0 2.110449 -0.779761 -0.622898 17 1 0 1.922316 -1.175094 -1.630285 18 1 0 3.111690 -1.141253 -0.351004 19 8 0 -1.764312 -1.136323 -0.006210 20 8 0 -1.764362 1.129161 0.000913 21 6 0 -2.609091 -0.004872 0.130414 22 1 0 -3.385102 -0.002623 -0.660451 23 1 0 -3.070647 -0.006394 1.119961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382945 0.000000 3 C 2.401418 2.732401 0.000000 4 C 1.410602 2.400750 1.381748 0.000000 5 H 1.086791 2.145681 3.377143 2.166466 0.000000 6 H 2.166143 3.376478 2.144124 1.086879 2.489480 7 C 2.819079 2.286589 3.012854 3.149401 3.414925 8 H 3.458173 2.509124 3.703115 3.971263 4.072351 9 C 3.149113 3.004658 2.306453 2.826138 3.887806 10 H 3.965356 3.694042 2.514405 3.453392 4.820544 11 H 3.384166 3.813732 1.088959 2.133568 4.267149 12 H 2.133934 1.089033 3.814788 3.383812 2.456910 13 C 2.924611 2.560515 1.514599 2.519916 4.010877 14 H 3.843289 3.321908 2.155589 3.386016 4.921131 15 H 3.508118 3.286394 2.130130 3.012606 4.550605 16 C 2.518757 1.515419 2.559895 2.922093 3.491817 17 H 3.388521 2.156233 3.328551 3.846286 4.290242 18 H 3.002237 2.129861 3.277261 3.495503 3.863330 19 O 3.042755 2.913198 3.845298 3.534676 3.194375 20 O 3.522348 3.826898 2.926502 3.041571 3.972408 21 C 3.773085 3.972582 3.989801 3.779865 3.925715 22 H 4.797762 4.812713 4.828387 4.803198 4.980717 23 H 3.975446 4.466849 4.483530 3.982910 3.862624 6 7 8 9 10 6 H 0.000000 7 C 3.890987 0.000000 8 H 4.828130 1.082020 0.000000 9 C 3.421665 1.382927 2.212113 0.000000 10 H 4.066184 2.215380 2.697500 1.081582 0.000000 11 H 2.455689 3.752480 4.486999 2.708709 2.630839 12 H 4.267042 2.690822 2.628083 3.744647 4.480932 13 C 3.492872 3.198337 3.448776 2.848635 2.775550 14 H 4.287794 3.327776 3.427613 2.805810 2.337235 15 H 3.874045 4.277307 4.497893 3.898309 3.753944 16 C 4.008406 2.841009 2.775896 3.204408 3.453288 17 H 4.924715 2.807953 2.343873 3.342308 3.444254 18 H 4.537002 3.888699 3.756016 4.281734 4.502922 19 O 3.988926 1.394912 2.118267 2.252702 3.256695 20 O 3.194967 2.252702 3.253828 1.391992 2.117561 21 C 3.936735 2.221401 3.113365 2.218627 3.114897 22 H 4.989529 2.755061 3.398980 2.749518 3.400209 23 H 3.875577 3.122084 4.047533 3.119931 4.047416 11 12 13 14 15 11 H 0.000000 12 H 4.890459 0.000000 13 C 2.219685 3.542616 0.000000 14 H 2.506343 4.209849 1.098496 0.000000 15 H 2.587405 4.228247 1.098864 1.746534 0.000000 16 C 3.542646 2.219543 1.558872 2.205527 2.182388 17 H 4.216583 2.505558 2.205032 2.345731 2.894641 18 H 4.221537 2.586687 2.182799 2.902866 2.281439 19 O 4.532205 3.053833 4.367314 4.635967 5.397686 20 O 3.070924 4.513763 3.941622 4.024370 4.894759 21 C 4.360143 4.340495 4.844476 4.994185 5.860153 22 H 5.109706 5.092550 5.551746 5.512936 6.607675 23 H 4.813135 4.793060 5.524398 5.814038 6.466011 16 17 18 19 20 16 C 0.000000 17 H 1.098413 0.000000 18 H 1.098675 1.747088 0.000000 19 O 3.939697 4.028690 4.888179 0.000000 20 O 4.364320 4.643490 5.390223 2.265495 0.000000 21 C 4.841693 5.000313 5.852389 1.418626 1.419989 22 H 5.550355 5.521227 6.603070 2.083331 2.084499 23 H 5.520817 5.818883 6.455458 2.061920 2.061101 21 22 23 21 C 0.000000 22 H 1.108001 0.000000 23 H 1.091898 1.807973 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 -0.831242 0.695987 1.467146 2 6 0 -1.099950 1.364675 0.286811 3 6 0 -1.120361 -1.367617 0.273516 4 6 0 -0.839673 -0.714562 1.458404 5 1 0 -0.396588 1.227911 2.309315 6 1 0 -0.410938 -1.261481 2.294091 7 6 0 0.762254 0.694398 -0.858359 8 1 0 0.474545 1.353514 -1.666788 9 6 0 0.765566 -0.688496 -0.867447 10 1 0 0.468716 -1.343967 -1.674947 11 1 0 -0.983943 -2.446726 0.221106 12 1 0 -0.956654 2.443577 0.249002 13 6 0 -2.078846 -0.769267 -0.735094 14 1 0 -1.859968 -1.155114 -1.740035 15 1 0 -3.090382 -1.128973 -0.500770 16 6 0 -2.073873 0.789541 -0.721747 17 1 0 -1.862995 1.190548 -1.722364 18 1 0 -3.079744 1.152224 -0.469221 19 8 0 1.787664 1.131143 -0.019571 20 8 0 1.781350 -1.134333 -0.026582 21 6 0 2.626198 -0.003555 0.128147 22 1 0 3.419061 -0.003148 -0.645827 23 1 0 3.066330 -0.009473 1.127392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697203 0.9967397 0.9245825 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6408376007 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003479 0.000923 0.001370 Ang= -0.44 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=164757868. 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) = -500.489933927 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193493 -0.000202795 0.000138295 2 6 0.000140287 -0.000149958 -0.000036645 3 6 -0.000247065 0.000308731 -0.000449764 4 6 0.000287197 0.000083320 0.000568892 5 1 -0.000167202 0.000015233 -0.000048308 6 1 -0.000111413 -0.000004561 -0.000033549 7 6 0.001855844 -0.001578813 -0.000745572 8 1 0.000028018 -0.000052396 0.000019747 9 6 0.003378842 0.001534282 -0.000352924 10 1 -0.000106044 -0.000012413 -0.000129106 11 1 0.000197600 0.000000604 -0.000043504 12 1 0.000036128 0.000036330 -0.000131110 13 6 -0.000025382 -0.000472198 0.000000691 14 1 -0.000040718 -0.000124915 0.000101657 15 1 -0.000126735 -0.000007900 0.000078844 16 6 -0.000372585 0.000417189 -0.000005607 17 1 -0.000017307 0.000120079 0.000082432 18 1 -0.000088026 0.000018272 0.000095310 19 8 -0.004110437 -0.001992368 -0.001633064 20 8 -0.005291419 0.001843585 -0.001710863 21 6 0.001615271 0.000250943 0.003270362 22 1 0.002264722 0.000085645 0.000289483 23 1 0.000706929 -0.000115896 0.000674301 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291419 RMS 0.001200695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002703273 RMS 0.000559462 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00022 0.00188 0.00287 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02302 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05187 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07549 0.07930 0.08524 0.09187 0.09357 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11870 0.12544 0.14558 0.18549 0.18961 Eigenvalues --- 0.22673 0.25199 0.25517 0.25889 0.28334 Eigenvalues --- 0.28657 0.29879 0.30408 0.31509 0.31781 Eigenvalues --- 0.31910 0.32732 0.33952 0.35265 0.35270 Eigenvalues --- 0.35971 0.36062 0.36916 0.38790 0.39040 Eigenvalues --- 0.41436 0.41522 0.43839 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.56244 -0.56139 0.17501 -0.17469 0.15572 D67 R13 D33 D3 D20 1 -0.15481 0.12354 -0.11777 0.11775 -0.11206 RFO step: Lambda0=9.773453246D-06 Lambda=-1.71300533D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05530067 RMS(Int)= 0.00369606 Iteration 2 RMS(Cart)= 0.00444593 RMS(Int)= 0.00122675 Iteration 3 RMS(Cart)= 0.00000762 RMS(Int)= 0.00122674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61339 0.00029 0.00000 -0.00017 -0.00034 2.61305 R2 2.66565 0.00053 0.00000 0.00266 0.00231 2.66796 R3 2.05374 0.00003 0.00000 0.00054 0.00054 2.05428 R4 4.32103 -0.00022 0.00000 0.02762 0.02753 4.34855 R5 2.05797 -0.00003 0.00000 -0.00027 -0.00027 2.05770 R6 2.86373 -0.00026 0.00000 -0.00192 -0.00162 2.86211 R7 2.61112 0.00058 0.00000 0.00194 0.00178 2.61290 R8 4.35856 -0.00020 0.00000 -0.00211 -0.00224 4.35633 R9 2.05783 -0.00002 0.00000 -0.00012 -0.00012 2.05772 R10 2.86218 -0.00014 0.00000 -0.00046 -0.00019 2.86199 R11 2.05390 0.00002 0.00000 0.00039 0.00039 2.05429 R12 2.04472 0.00003 0.00000 -0.00114 -0.00114 2.04359 R13 2.61335 0.00205 0.00000 0.00148 0.00129 2.61464 R14 2.63600 0.00204 0.00000 -0.00180 -0.00164 2.63436 R15 2.04389 0.00006 0.00000 -0.00047 -0.00047 2.04342 R16 2.63048 0.00270 0.00000 0.00378 0.00375 2.63423 R17 2.07586 -0.00013 0.00000 -0.00035 -0.00035 2.07551 R18 2.07655 -0.00010 0.00000 -0.00026 -0.00026 2.07629 R19 2.94584 -0.00023 0.00000 -0.00341 -0.00267 2.94317 R20 2.07570 -0.00012 0.00000 -0.00031 -0.00031 2.07539 R21 2.07619 -0.00006 0.00000 0.00010 0.00010 2.07630 R22 2.68081 -0.00025 0.00000 0.00429 0.00421 2.68502 R23 2.68339 -0.00062 0.00000 0.00140 0.00116 2.68455 R24 2.09382 -0.00179 0.00000 -0.00758 -0.00758 2.08624 R25 2.06339 0.00031 0.00000 0.00360 0.00360 2.06699 A1 2.06810 0.00006 0.00000 0.00059 0.00079 2.06888 A2 2.09721 -0.00004 0.00000 -0.00036 -0.00045 2.09676 A3 2.09049 -0.00002 0.00000 -0.00028 -0.00041 2.09009 A4 1.69861 0.00020 0.00000 0.00095 0.00124 1.69985 A5 2.07498 0.00012 0.00000 0.00278 0.00254 2.07752 A6 2.10527 -0.00023 0.00000 -0.00010 -0.00021 2.10506 A7 1.73743 -0.00011 0.00000 -0.00192 -0.00184 1.73558 A8 1.64971 -0.00013 0.00000 -0.00474 -0.00514 1.64457 A9 2.02356 0.00012 0.00000 -0.00036 -0.00001 2.02355 A10 1.69002 0.00018 0.00000 0.00755 0.00783 1.69784 A11 2.07622 0.00013 0.00000 0.00176 0.00150 2.07772 A12 2.10934 -0.00028 0.00000 -0.00249 -0.00260 2.10674 A13 1.73710 -0.00001 0.00000 -0.00058 -0.00049 1.73661 A14 1.64256 -0.00013 0.00000 -0.00074 -0.00115 1.64141 A15 2.02496 0.00013 0.00000 -0.00192 -0.00156 2.02340 A16 2.07047 -0.00005 0.00000 -0.00136 -0.00115 2.06932 A17 2.08985 0.00004 0.00000 0.00040 0.00025 2.09011 A18 2.09630 0.00001 0.00000 0.00020 0.00010 2.09640 A19 1.54987 0.00028 0.00000 -0.00236 -0.00259 1.54728 A20 1.87378 -0.00015 0.00000 -0.00486 -0.00480 1.86898 A21 1.77802 0.00014 0.00000 0.00711 0.00856 1.78658 A22 2.22039 -0.00020 0.00000 -0.00052 -0.00001 2.22038 A23 2.04206 0.00005 0.00000 -0.01202 -0.01086 2.03120 A24 1.89155 0.00001 0.00000 0.01217 0.01002 1.90157 A25 1.86422 -0.00008 0.00000 0.00312 0.00324 1.86745 A26 1.53726 0.00033 0.00000 0.00739 0.00722 1.54448 A27 1.77578 0.00035 0.00000 0.01145 0.01275 1.78853 A28 2.22719 -0.00023 0.00000 -0.00595 -0.00550 2.22169 A29 1.89448 -0.00018 0.00000 0.00928 0.00695 1.90142 A30 2.04561 0.00013 0.00000 -0.01521 -0.01406 2.03155 A31 1.92235 -0.00004 0.00000 0.00017 0.00020 1.92255 A32 1.88727 -0.00013 0.00000 -0.00128 -0.00124 1.88603 A33 1.96852 0.00022 0.00000 0.00109 0.00098 1.96949 A34 1.83746 0.00008 0.00000 0.00060 0.00058 1.83804 A35 1.93739 -0.00008 0.00000 -0.00076 -0.00067 1.93672 A36 1.90545 -0.00006 0.00000 0.00012 0.00010 1.90555 A37 1.96845 0.00030 0.00000 0.00123 0.00114 1.96958 A38 1.92233 -0.00004 0.00000 0.00084 0.00086 1.92319 A39 1.88613 -0.00016 0.00000 -0.00108 -0.00106 1.88508 A40 1.93679 -0.00011 0.00000 -0.00035 -0.00027 1.93652 A41 1.90619 -0.00010 0.00000 -0.00066 -0.00069 1.90550 A42 1.83862 0.00009 0.00000 -0.00011 -0.00012 1.83850 A43 1.82006 -0.00053 0.00000 0.03625 0.02813 1.84819 A44 1.81825 -0.00058 0.00000 0.03867 0.03013 1.84838 A45 1.84827 0.00237 0.00000 0.03157 0.02488 1.87315 A46 1.92830 -0.00160 0.00000 -0.01540 -0.01376 1.91454 A47 1.91547 -0.00019 0.00000 -0.00276 -0.00116 1.91430 A48 1.92829 -0.00168 0.00000 -0.01584 -0.01418 1.91411 A49 1.91264 -0.00007 0.00000 0.00057 0.00219 1.91483 A50 1.92924 0.00120 0.00000 0.00290 0.00274 1.93198 D1 -1.15491 -0.00005 0.00000 0.00153 0.00188 -1.15303 D2 -2.99069 -0.00008 0.00000 0.00243 0.00258 -2.98811 D3 0.58514 -0.00013 0.00000 -0.00351 -0.00349 0.58165 D4 1.73692 -0.00005 0.00000 0.00128 0.00150 1.73842 D5 -0.09887 -0.00008 0.00000 0.00217 0.00220 -0.09667 D6 -2.80622 -0.00013 0.00000 -0.00376 -0.00387 -2.81009 D7 -0.00395 0.00004 0.00000 0.00422 0.00422 0.00027 D8 2.89241 0.00001 0.00000 0.00077 0.00065 2.89306 D9 -2.89676 0.00004 0.00000 0.00448 0.00461 -2.89216 D10 -0.00040 0.00001 0.00000 0.00104 0.00104 0.00064 D11 -3.04046 -0.00017 0.00000 -0.00162 -0.00150 -3.04196 D12 0.99381 -0.00003 0.00000 0.00095 0.00056 0.99437 D13 -0.99207 -0.00005 0.00000 -0.01387 -0.01251 -1.00458 D14 -0.92805 -0.00002 0.00000 0.00106 0.00103 -0.92702 D15 3.10623 0.00012 0.00000 0.00362 0.00308 3.10931 D16 1.12034 0.00010 0.00000 -0.01119 -0.00999 1.11035 D17 1.11881 0.00005 0.00000 -0.00074 -0.00047 1.11834 D18 -1.13010 0.00019 0.00000 0.00183 0.00159 -1.12852 D19 -3.11599 0.00018 0.00000 -0.01299 -0.01149 -3.12748 D20 -0.55849 0.00005 0.00000 0.00343 0.00350 -0.55499 D21 -2.73275 0.00000 0.00000 0.00235 0.00235 -2.73040 D22 1.55045 0.00000 0.00000 0.00263 0.00262 1.55307 D23 1.20898 0.00016 0.00000 0.00160 0.00173 1.21071 D24 -0.96529 0.00011 0.00000 0.00052 0.00059 -0.96470 D25 -2.96528 0.00011 0.00000 0.00081 0.00086 -2.96442 D26 3.00517 -0.00001 0.00000 -0.00309 -0.00300 3.00217 D27 0.83090 -0.00005 0.00000 -0.00417 -0.00415 0.82676 D28 -1.16909 -0.00005 0.00000 -0.00388 -0.00388 -1.17296 D29 1.15346 -0.00003 0.00000 -0.00162 -0.00199 1.15147 D30 -1.74197 0.00000 0.00000 0.00181 0.00157 -1.74040 D31 2.98400 0.00010 0.00000 0.00274 0.00259 2.98660 D32 0.08857 0.00013 0.00000 0.00617 0.00615 0.09472 D33 -0.57366 0.00007 0.00000 -0.00492 -0.00494 -0.57860 D34 2.81409 0.00010 0.00000 -0.00149 -0.00137 2.81271 D35 -1.00171 0.00007 0.00000 0.00326 0.00364 -0.99807 D36 3.03204 0.00022 0.00000 0.00629 0.00620 3.03824 D37 0.98298 -0.00001 0.00000 0.01945 0.01802 1.00100 D38 -3.11301 -0.00011 0.00000 -0.00046 0.00008 -3.11293 D39 0.92074 0.00004 0.00000 0.00257 0.00264 0.92338 D40 -1.12832 -0.00018 0.00000 0.01574 0.01446 -1.11386 D41 1.12356 -0.00021 0.00000 0.00178 0.00203 1.12559 D42 -1.12587 -0.00006 0.00000 0.00481 0.00458 -1.12129 D43 3.10825 -0.00029 0.00000 0.01798 0.01640 3.12466 D44 2.71408 0.00000 0.00000 0.00553 0.00551 2.71959 D45 -1.56985 0.00001 0.00000 0.00562 0.00562 -1.56424 D46 0.53897 -0.00002 0.00000 0.00559 0.00551 0.54448 D47 0.96041 -0.00007 0.00000 -0.00247 -0.00252 0.95788 D48 2.95966 -0.00007 0.00000 -0.00238 -0.00242 2.95725 D49 -1.21470 -0.00010 0.00000 -0.00241 -0.00252 -1.21722 D50 -0.83198 -0.00002 0.00000 -0.00108 -0.00109 -0.83307 D51 1.16727 -0.00002 0.00000 -0.00098 -0.00098 1.16629 D52 -3.00709 -0.00004 0.00000 -0.00101 -0.00109 -3.00818 D53 0.00458 0.00001 0.00000 -0.00237 -0.00237 0.00221 D54 1.76504 0.00027 0.00000 0.00747 0.00751 1.77255 D55 -1.89791 -0.00028 0.00000 -0.02090 -0.02156 -1.91947 D56 -1.77770 -0.00015 0.00000 0.00516 0.00516 -1.77254 D57 -0.01724 0.00011 0.00000 0.01500 0.01503 -0.00221 D58 2.60299 -0.00044 0.00000 -0.01337 -0.01404 2.58895 D59 1.91274 0.00010 0.00000 0.00898 0.00971 1.92245 D60 -2.60998 0.00037 0.00000 0.01882 0.01958 -2.59040 D61 0.01025 -0.00018 0.00000 -0.00956 -0.00948 0.00076 D62 2.27355 -0.00132 0.00000 -0.11563 -0.11643 2.15712 D63 -2.35562 -0.00091 0.00000 -0.11764 -0.11772 -2.47334 D64 0.30090 -0.00122 0.00000 -0.11791 -0.11875 0.18215 D65 -2.27865 0.00147 0.00000 0.12025 0.12115 -2.15750 D66 -0.31661 0.00147 0.00000 0.13224 0.13322 -0.18339 D67 2.36532 0.00087 0.00000 0.10939 0.10974 2.47506 D68 0.01105 -0.00002 0.00000 -0.00444 -0.00444 0.00661 D69 2.17738 0.00006 0.00000 -0.00269 -0.00265 2.17472 D70 -2.08640 0.00006 0.00000 -0.00341 -0.00336 -2.08976 D71 -2.15581 -0.00007 0.00000 -0.00489 -0.00492 -2.16074 D72 0.01051 0.00002 0.00000 -0.00314 -0.00314 0.00737 D73 2.02993 0.00001 0.00000 -0.00386 -0.00385 2.02608 D74 2.10946 -0.00008 0.00000 -0.00526 -0.00530 2.10416 D75 -2.00739 0.00000 0.00000 -0.00351 -0.00352 -2.01092 D76 0.01202 -0.00001 0.00000 -0.00423 -0.00423 0.00779 D77 -0.49582 0.00135 0.00000 0.20143 0.20171 -0.29410 D78 1.59258 -0.00012 0.00000 0.19285 0.19181 1.78439 D79 -2.55884 0.00020 0.00000 0.18450 0.18551 -2.37333 D80 0.50176 -0.00150 0.00000 -0.20686 -0.20718 0.29458 D81 -1.58664 -0.00008 0.00000 -0.19856 -0.19754 -1.78419 D82 2.56667 -0.00044 0.00000 -0.19222 -0.19320 2.37347 Item Value Threshold Converged? Maximum Force 0.002703 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.360399 0.001800 NO RMS Displacement 0.055205 0.001200 NO Predicted change in Energy=-1.127376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785897 -0.705484 1.529838 2 6 0 1.107081 -1.366248 0.358398 3 6 0 1.111359 1.367285 0.359584 4 6 0 0.788316 0.706336 1.530317 5 1 0 0.317903 -1.244437 2.349744 6 1 0 0.322694 1.246356 2.350883 7 6 0 -0.716363 -0.690815 -0.872111 8 1 0 -0.388297 -1.343893 -1.669186 9 6 0 -0.717660 0.692791 -0.870868 10 1 0 -0.389415 1.348987 -1.665188 11 1 0 0.975375 2.446373 0.306913 12 1 0 0.968812 -2.445012 0.305195 13 6 0 2.115188 0.778165 -0.609425 14 1 0 1.939317 1.168995 -1.620667 15 1 0 3.113521 1.140473 -0.327893 16 6 0 2.116394 -0.779289 -0.606310 17 1 0 1.948585 -1.174206 -1.617263 18 1 0 3.113079 -1.138858 -0.315560 19 8 0 -1.783369 -1.145259 -0.098584 20 8 0 -1.784925 1.143627 -0.095717 21 6 0 -2.581047 -0.001544 0.174265 22 1 0 -3.467896 -0.001002 -0.483223 23 1 0 -2.879932 -0.003362 1.226437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.402455 2.733537 0.000000 4 C 1.411822 2.402209 1.382687 0.000000 5 H 1.087077 2.145484 3.378077 2.167549 0.000000 6 H 2.167567 3.378011 2.145200 1.087085 2.490798 7 C 2.833083 2.301155 3.015530 3.160340 3.428784 8 H 3.466994 2.519474 3.703426 3.978024 4.081717 9 C 3.158994 3.013373 2.305269 2.834402 3.898409 10 H 3.976230 3.702284 2.520389 3.465733 4.831753 11 H 3.386096 3.815243 1.088897 2.135284 4.269369 12 H 2.135221 1.088890 3.815350 3.385927 2.458708 13 C 2.923127 2.559584 1.514501 2.518778 4.009718 14 H 3.843140 3.322164 2.155512 3.386378 4.921159 15 H 3.503791 3.283359 2.129019 3.007989 4.546759 16 C 2.517696 1.514561 2.559459 2.921651 3.491302 17 H 3.387593 2.155980 3.326868 3.845767 4.289663 18 H 3.001514 2.128369 3.277722 3.495215 3.863678 19 O 3.073481 2.934684 3.860342 3.563044 3.227924 20 O 3.559601 3.856085 2.940371 3.075187 4.013105 21 C 3.697218 3.936828 3.942322 3.700349 3.831632 22 H 4.758515 4.847952 4.853052 4.761304 4.889183 23 H 3.744774 4.302003 4.308192 3.748608 3.609465 6 7 8 9 10 6 H 0.000000 7 C 3.901277 0.000000 8 H 4.834858 1.081419 0.000000 9 C 3.430517 1.383608 2.212211 0.000000 10 H 4.080007 2.212840 2.692884 1.081334 0.000000 11 H 2.458423 3.754201 4.486723 2.707136 2.637440 12 H 4.269485 2.702420 2.636737 3.751416 4.485713 13 C 3.492228 3.200717 3.448719 2.846168 2.777321 14 H 4.288667 3.327441 3.425602 2.801517 2.336102 15 H 3.869853 4.279930 4.498207 3.895278 3.755316 16 C 4.008189 2.846575 2.778841 3.204508 3.453963 17 H 4.924309 2.809069 2.343610 3.339408 3.440210 18 H 4.537115 3.895526 3.759518 4.282274 4.503148 19 O 4.019354 1.394046 2.110088 2.260660 3.258622 20 O 3.230860 2.260484 3.257934 1.393975 2.110180 21 C 3.837530 2.246563 3.163600 2.246467 3.163981 22 H 4.894551 2.863216 3.562836 2.862763 3.563223 23 H 3.617042 3.091525 4.048445 3.091721 4.048830 11 12 13 14 15 11 H 0.000000 12 H 4.891390 0.000000 13 C 2.218506 3.541127 0.000000 14 H 2.505284 4.208547 1.098312 0.000000 15 H 2.584574 4.225669 1.098724 1.746663 0.000000 16 C 3.541299 2.218653 1.557458 2.203653 2.181115 17 H 4.214046 2.504147 2.203463 2.343221 2.894354 18 H 4.220324 2.586360 2.181083 2.899518 2.279364 19 O 4.546967 3.070325 4.377130 4.640140 5.408944 20 O 3.078719 4.541159 3.950739 4.024437 4.903946 21 C 4.319494 4.311517 4.824598 5.002563 5.829620 22 H 5.133869 5.126321 5.638604 5.648064 6.681477 23 H 4.659412 4.650073 5.378885 5.718880 6.296490 16 17 18 19 20 16 C 0.000000 17 H 1.098247 0.000000 18 H 1.098730 1.746920 0.000000 19 O 3.949667 4.029231 4.901258 0.000000 20 O 4.379337 4.650435 5.408190 2.288888 0.000000 21 C 4.824950 5.010218 5.827220 1.420852 1.420605 22 H 5.639608 5.656918 6.680724 2.072415 2.071890 23 H 5.378132 5.724691 6.291526 2.064476 2.064635 21 22 23 21 C 0.000000 22 H 1.103989 0.000000 23 H 1.093802 1.807940 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 -0.815789 0.704040 1.467744 2 6 0 -1.102035 1.366426 0.288190 3 6 0 -1.107837 -1.367104 0.285855 4 6 0 -0.818991 -0.707778 1.466398 5 1 0 -0.371807 1.241717 2.301723 6 1 0 -0.377989 -1.249073 2.299627 7 6 0 0.756428 0.691441 -0.889020 8 1 0 0.452292 1.345686 -1.694583 9 6 0 0.756933 -0.692167 -0.889457 10 1 0 0.451824 -1.347198 -1.693898 11 1 0 -0.970952 -2.446205 0.235864 12 1 0 -0.961673 2.445174 0.240414 13 6 0 -2.082423 -0.776213 -0.711513 14 1 0 -1.877112 -1.165905 -1.717633 15 1 0 -3.088799 -1.138284 -0.459902 16 6 0 -2.082870 0.781237 -0.706501 17 1 0 -1.885198 1.177294 -1.711593 18 1 0 -3.087477 1.141029 -0.444731 19 8 0 1.800479 1.144315 -0.083895 20 8 0 1.800701 -1.144573 -0.083826 21 6 0 2.589168 -0.000197 0.210865 22 1 0 3.494962 -0.000450 -0.420267 23 1 0 2.856992 0.000158 1.271371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522186 0.9972982 0.9259747 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8369321741 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002471 -0.001355 -0.000953 Ang= 0.34 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=164757868. 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) = -500.490576788 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 -0.000086455 0.000093059 -0.000086872 2 6 0.000009767 0.000072909 0.000117440 3 6 -0.000081108 -0.000104067 0.000099140 4 6 -0.000030046 -0.000076172 -0.000140961 5 1 0.000009679 0.000006387 0.000009435 6 1 0.000013945 -0.000005075 0.000014449 7 6 -0.000801352 0.000329001 0.000281993 8 1 0.000092793 -0.000012895 0.000068929 9 6 -0.000969558 -0.000339236 0.000378186 10 1 0.000054045 0.000003552 0.000042185 11 1 -0.000027579 0.000006569 0.000054444 12 1 -0.000034633 -0.000007660 0.000036832 13 6 0.000030052 0.000073458 -0.000002253 14 1 0.000010233 0.000017692 -0.000018774 15 1 0.000007395 0.000006260 -0.000009039 16 6 0.000035672 -0.000066617 -0.000005221 17 1 -0.000015297 -0.000020246 -0.000018223 18 1 0.000009340 -0.000006675 -0.000036815 19 8 0.000815169 0.000211421 0.000142858 20 8 0.001054288 -0.000059912 0.000149348 21 6 0.000277371 -0.000121718 -0.001219645 22 1 -0.000599225 -0.000031987 0.000270666 23 1 0.000225505 0.000031949 -0.000128101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219645 RMS 0.000297659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000965632 RMS 0.000150166 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00189 0.00404 0.00443 Eigenvalues --- 0.01344 0.01442 0.01498 0.01601 0.02303 Eigenvalues --- 0.02370 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05474 0.07200 0.07205 0.07503 Eigenvalues --- 0.07549 0.07941 0.08525 0.09195 0.09437 Eigenvalues --- 0.09535 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11868 0.12629 0.14564 0.18601 0.18982 Eigenvalues --- 0.23124 0.25514 0.25778 0.25891 0.28658 Eigenvalues --- 0.29152 0.29885 0.30412 0.31511 0.31911 Eigenvalues --- 0.31966 0.32745 0.33964 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37266 0.38791 0.39082 Eigenvalues --- 0.41530 0.41593 0.43842 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56251 0.56134 0.17449 -0.17431 -0.15661 D67 R13 D3 D33 D20 1 0.15610 -0.12390 -0.11776 0.11755 0.11212 RFO step: Lambda0=5.766880337D-07 Lambda=-2.12806506D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00588458 RMS(Int)= 0.00002281 Iteration 2 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000780 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 -0.00008 0.00000 -0.00054 -0.00054 2.61251 R2 2.66796 -0.00015 0.00000 -0.00074 -0.00074 2.66722 R3 2.05428 0.00000 0.00000 0.00006 0.00006 2.05433 R4 4.34855 -0.00003 0.00000 0.01061 0.01060 4.35916 R5 2.05770 0.00001 0.00000 0.00004 0.00004 2.05775 R6 2.86211 0.00002 0.00000 -0.00029 -0.00029 2.86181 R7 2.61290 -0.00013 0.00000 0.00074 0.00074 2.61364 R8 4.35633 -0.00004 0.00000 -0.01722 -0.01722 4.33911 R9 2.05772 0.00001 0.00000 0.00008 0.00008 2.05779 R10 2.86199 0.00002 0.00000 0.00072 0.00072 2.86271 R11 2.05429 0.00000 0.00000 -0.00003 -0.00003 2.05427 R12 2.04359 -0.00001 0.00000 -0.00028 -0.00028 2.04330 R13 2.61464 -0.00031 0.00000 -0.00041 -0.00042 2.61422 R14 2.63436 -0.00086 0.00000 -0.00424 -0.00424 2.63012 R15 2.04342 -0.00001 0.00000 0.00033 0.00033 2.04375 R16 2.63423 -0.00097 0.00000 -0.00126 -0.00126 2.63297 R17 2.07551 0.00002 0.00000 -0.00006 -0.00006 2.07545 R18 2.07629 0.00001 0.00000 -0.00008 -0.00008 2.07620 R19 2.94317 0.00002 0.00000 0.00037 0.00036 2.94353 R20 2.07539 0.00003 0.00000 0.00025 0.00025 2.07564 R21 2.07630 0.00000 0.00000 0.00007 0.00007 2.07637 R22 2.68502 -0.00023 0.00000 -0.00002 -0.00001 2.68501 R23 2.68455 -0.00007 0.00000 -0.00060 -0.00060 2.68396 R24 2.08624 0.00032 0.00000 0.00097 0.00097 2.08721 R25 2.06699 -0.00019 0.00000 -0.00044 -0.00044 2.06654 A1 2.06888 0.00000 0.00000 0.00072 0.00071 2.06960 A2 2.09676 0.00001 0.00000 -0.00033 -0.00032 2.09644 A3 2.09009 -0.00001 0.00000 0.00003 0.00003 2.09012 A4 1.69985 -0.00007 0.00000 -0.00328 -0.00328 1.69657 A5 2.07752 -0.00002 0.00000 -0.00019 -0.00019 2.07732 A6 2.10506 0.00006 0.00000 0.00241 0.00239 2.10746 A7 1.73558 0.00001 0.00000 0.00043 0.00043 1.73601 A8 1.64457 0.00004 0.00000 -0.00334 -0.00334 1.64124 A9 2.02355 -0.00003 0.00000 0.00039 0.00039 2.02394 A10 1.69784 -0.00006 0.00000 0.00362 0.00363 1.70147 A11 2.07772 -0.00002 0.00000 -0.00093 -0.00093 2.07679 A12 2.10674 0.00005 0.00000 -0.00231 -0.00235 2.10440 A13 1.73661 0.00001 0.00000 -0.00065 -0.00065 1.73595 A14 1.64141 0.00005 0.00000 0.00483 0.00483 1.64625 A15 2.02340 -0.00002 0.00000 0.00001 0.00001 2.02341 A16 2.06932 0.00001 0.00000 -0.00109 -0.00109 2.06823 A17 2.09011 -0.00001 0.00000 0.00036 0.00037 2.09047 A18 2.09640 0.00000 0.00000 0.00071 0.00072 2.09711 A19 1.54728 -0.00001 0.00000 -0.00560 -0.00559 1.54169 A20 1.86898 0.00002 0.00000 -0.00321 -0.00322 1.86576 A21 1.78658 -0.00023 0.00000 -0.00072 -0.00071 1.78586 A22 2.22038 0.00002 0.00000 0.00238 0.00235 2.22273 A23 2.03120 -0.00003 0.00000 0.00204 0.00202 2.03322 A24 1.90157 0.00011 0.00000 0.00096 0.00094 1.90251 A25 1.86745 0.00000 0.00000 0.00342 0.00341 1.87087 A26 1.54448 0.00001 0.00000 0.00457 0.00458 1.54906 A27 1.78853 -0.00025 0.00000 -0.00214 -0.00213 1.78640 A28 2.22169 0.00000 0.00000 -0.00283 -0.00285 2.21884 A29 1.90142 0.00016 0.00000 -0.00029 -0.00029 1.90113 A30 2.03155 -0.00006 0.00000 -0.00034 -0.00034 2.03121 A31 1.92255 0.00001 0.00000 0.00044 0.00045 1.92300 A32 1.88603 0.00002 0.00000 -0.00074 -0.00073 1.88530 A33 1.96949 -0.00004 0.00000 -0.00025 -0.00029 1.96921 A34 1.83804 -0.00001 0.00000 0.00062 0.00061 1.83866 A35 1.93672 0.00002 0.00000 -0.00019 -0.00019 1.93653 A36 1.90555 0.00001 0.00000 0.00017 0.00018 1.90573 A37 1.96958 -0.00006 0.00000 -0.00046 -0.00050 1.96909 A38 1.92319 0.00001 0.00000 -0.00058 -0.00057 1.92262 A39 1.88508 0.00003 0.00000 0.00149 0.00150 1.88658 A40 1.93652 0.00003 0.00000 0.00038 0.00039 1.93692 A41 1.90550 0.00001 0.00000 -0.00012 -0.00011 1.90539 A42 1.83850 -0.00002 0.00000 -0.00068 -0.00068 1.83782 A43 1.84819 -0.00019 0.00000 -0.00095 -0.00095 1.84724 A44 1.84838 -0.00022 0.00000 -0.00062 -0.00062 1.84776 A45 1.87315 0.00002 0.00000 -0.00003 -0.00004 1.87311 A46 1.91454 0.00034 0.00000 0.00358 0.00357 1.91811 A47 1.91430 -0.00025 0.00000 -0.00300 -0.00300 1.91130 A48 1.91411 0.00039 0.00000 0.00397 0.00396 1.91807 A49 1.91483 -0.00030 0.00000 -0.00212 -0.00212 1.91271 A50 1.93198 -0.00020 0.00000 -0.00231 -0.00231 1.92967 D1 -1.15303 -0.00002 0.00000 0.00155 0.00156 -1.15147 D2 -2.98811 0.00001 0.00000 0.00310 0.00310 -2.98501 D3 0.58165 -0.00001 0.00000 -0.00388 -0.00389 0.57776 D4 1.73842 -0.00001 0.00000 0.00346 0.00347 1.74188 D5 -0.09667 0.00003 0.00000 0.00501 0.00501 -0.09166 D6 -2.81009 0.00000 0.00000 -0.00197 -0.00198 -2.81207 D7 0.00027 0.00001 0.00000 0.00123 0.00123 0.00149 D8 2.89306 0.00002 0.00000 0.00127 0.00127 2.89433 D9 -2.89216 -0.00001 0.00000 -0.00062 -0.00062 -2.89278 D10 0.00064 0.00000 0.00000 -0.00058 -0.00058 0.00006 D11 -3.04196 0.00004 0.00000 0.00491 0.00491 -3.03704 D12 0.99437 0.00001 0.00000 0.00516 0.00516 0.99953 D13 -1.00458 -0.00002 0.00000 0.00564 0.00564 -0.99895 D14 -0.92702 0.00000 0.00000 0.00392 0.00393 -0.92309 D15 3.10931 -0.00003 0.00000 0.00418 0.00417 3.11348 D16 1.11035 -0.00006 0.00000 0.00465 0.00465 1.11501 D17 1.11834 -0.00002 0.00000 0.00365 0.00366 1.12199 D18 -1.12852 -0.00004 0.00000 0.00390 0.00390 -1.12462 D19 -3.12748 -0.00008 0.00000 0.00438 0.00438 -3.12310 D20 -0.55499 0.00002 0.00000 0.01219 0.01219 -0.54279 D21 -2.73040 0.00002 0.00000 0.01248 0.01249 -2.71791 D22 1.55307 0.00002 0.00000 0.01277 0.01277 1.56584 D23 1.21071 -0.00002 0.00000 0.00673 0.00673 1.21744 D24 -0.96470 -0.00002 0.00000 0.00702 0.00702 -0.95768 D25 -2.96442 -0.00002 0.00000 0.00731 0.00730 -2.95712 D26 3.00217 0.00000 0.00000 0.00557 0.00557 3.00773 D27 0.82676 0.00000 0.00000 0.00586 0.00586 0.83261 D28 -1.17296 0.00000 0.00000 0.00615 0.00614 -1.16682 D29 1.15147 0.00003 0.00000 0.00123 0.00123 1.15270 D30 -1.74040 0.00002 0.00000 0.00124 0.00124 -1.73916 D31 2.98660 -0.00001 0.00000 0.00241 0.00241 2.98900 D32 0.09472 -0.00002 0.00000 0.00242 0.00242 0.09714 D33 -0.57860 0.00000 0.00000 -0.00622 -0.00621 -0.58481 D34 2.81271 -0.00001 0.00000 -0.00621 -0.00620 2.80651 D35 -0.99807 -0.00003 0.00000 0.00497 0.00497 -0.99310 D36 3.03824 -0.00003 0.00000 0.00557 0.00556 3.04380 D37 1.00100 0.00005 0.00000 0.00502 0.00502 1.00602 D38 -3.11293 0.00001 0.00000 0.00511 0.00512 -3.10781 D39 0.92338 0.00001 0.00000 0.00572 0.00571 0.92909 D40 -1.11386 0.00009 0.00000 0.00517 0.00517 -1.10870 D41 1.12559 0.00003 0.00000 0.00412 0.00413 1.12972 D42 -1.12129 0.00002 0.00000 0.00473 0.00472 -1.11657 D43 3.12466 0.00010 0.00000 0.00418 0.00418 3.12883 D44 2.71959 -0.00001 0.00000 0.01419 0.01419 2.73377 D45 -1.56424 -0.00001 0.00000 0.01475 0.01475 -1.54948 D46 0.54448 -0.00001 0.00000 0.01430 0.01430 0.55878 D47 0.95788 0.00002 0.00000 0.00737 0.00738 0.96526 D48 2.95725 0.00002 0.00000 0.00793 0.00794 2.96519 D49 -1.21722 0.00002 0.00000 0.00748 0.00749 -1.20974 D50 -0.83307 -0.00001 0.00000 0.00562 0.00562 -0.82745 D51 1.16629 -0.00001 0.00000 0.00618 0.00619 1.17248 D52 -3.00818 -0.00001 0.00000 0.00573 0.00573 -3.00245 D53 0.00221 0.00000 0.00000 -0.00595 -0.00595 -0.00374 D54 1.77255 0.00002 0.00000 0.00173 0.00172 1.77427 D55 -1.91947 0.00022 0.00000 -0.00500 -0.00500 -1.92447 D56 -1.77254 -0.00001 0.00000 0.00313 0.00314 -1.76941 D57 -0.00221 0.00001 0.00000 0.01080 0.01080 0.00860 D58 2.58895 0.00020 0.00000 0.00408 0.00409 2.59304 D59 1.92245 -0.00019 0.00000 -0.00788 -0.00788 1.91457 D60 -2.59040 -0.00018 0.00000 -0.00020 -0.00021 -2.59061 D61 0.00076 0.00002 0.00000 -0.00692 -0.00693 -0.00617 D62 2.15712 0.00014 0.00000 0.00347 0.00347 2.16059 D63 -2.47334 0.00001 0.00000 -0.00278 -0.00278 -2.47612 D64 0.18215 0.00018 0.00000 0.00705 0.00705 0.18920 D65 -2.15750 -0.00015 0.00000 0.00109 0.00109 -2.15641 D66 -0.18339 -0.00020 0.00000 0.00383 0.00383 -0.17956 D67 2.47506 -0.00002 0.00000 -0.00296 -0.00297 2.47209 D68 0.00661 -0.00001 0.00000 -0.01617 -0.01617 -0.00955 D69 2.17472 -0.00002 0.00000 -0.01699 -0.01699 2.15773 D70 -2.08976 -0.00002 0.00000 -0.01767 -0.01767 -2.10743 D71 -2.16074 0.00000 0.00000 -0.01641 -0.01640 -2.17714 D72 0.00737 -0.00001 0.00000 -0.01723 -0.01723 -0.00986 D73 2.02608 -0.00001 0.00000 -0.01791 -0.01790 2.00817 D74 2.10416 0.00000 0.00000 -0.01715 -0.01715 2.08701 D75 -2.01092 -0.00001 0.00000 -0.01797 -0.01797 -2.02889 D76 0.00779 -0.00001 0.00000 -0.01865 -0.01865 -0.01086 D77 -0.29410 -0.00030 0.00000 -0.00467 -0.00467 -0.29877 D78 1.78439 0.00036 0.00000 0.00206 0.00207 1.78645 D79 -2.37333 0.00018 0.00000 -0.00044 -0.00044 -2.37377 D80 0.29458 0.00031 0.00000 0.00053 0.00053 0.29511 D81 -1.78419 -0.00032 0.00000 -0.00595 -0.00595 -1.79014 D82 2.37347 -0.00014 0.00000 -0.00427 -0.00426 2.36921 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.028599 0.001800 NO RMS Displacement 0.005884 0.001200 NO Predicted change in Energy=-1.041704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787215 -0.706603 1.529740 2 6 0 1.111748 -1.367520 0.359645 3 6 0 1.103650 1.365203 0.356911 4 6 0 0.783739 0.704825 1.529289 5 1 0 0.322441 -1.247011 2.350559 6 1 0 0.316461 1.243775 2.349598 7 6 0 -0.718754 -0.692608 -0.871178 8 1 0 -0.388746 -1.350148 -1.663564 9 6 0 -0.714824 0.690774 -0.872169 10 1 0 -0.386889 1.342098 -1.670852 11 1 0 0.965236 2.444021 0.304185 12 1 0 0.974989 -2.446529 0.307014 13 6 0 2.115876 0.779320 -0.605901 14 1 0 1.949933 1.174649 -1.617040 15 1 0 3.111679 1.139242 -0.312760 16 6 0 2.115080 -0.778324 -0.609686 17 1 0 1.938777 -1.168991 -1.620988 18 1 0 3.113825 -1.140334 -0.329072 19 8 0 -1.781796 -1.142294 -0.093465 20 8 0 -1.781731 1.146290 -0.100468 21 6 0 -2.579016 0.003192 0.173179 22 1 0 -3.470018 0.001339 -0.479535 23 1 0 -2.874258 0.005613 1.226135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382482 0.000000 3 C 2.401674 2.732737 0.000000 4 C 1.411432 2.402139 1.383081 0.000000 5 H 1.087107 2.145057 3.377660 2.167244 0.000000 6 H 2.167429 3.378055 2.145976 1.087070 2.490793 7 C 2.834174 2.306766 3.010638 3.157934 3.430895 8 H 3.463268 2.518960 3.699013 3.973909 4.077942 9 C 3.158789 3.015013 2.296158 2.830705 3.900885 10 H 3.977371 3.702818 2.516757 3.466611 4.835120 11 H 3.385278 3.814759 1.088938 2.135093 4.269022 12 H 2.134867 1.088913 3.814229 3.385493 2.457791 13 C 2.921347 2.559194 1.514882 2.517772 4.007878 14 H 3.846199 3.327531 2.156151 3.388234 4.924938 15 H 3.493577 3.276539 2.128779 3.000194 4.535121 16 C 2.519030 1.514407 2.559689 2.923596 3.492316 17 H 3.386294 2.155528 3.321395 3.843117 4.288569 18 H 3.009388 2.129379 3.284675 3.505341 3.870869 19 O 3.069924 2.937454 3.849179 3.553470 3.226768 20 O 3.562340 3.860462 2.929597 3.071259 4.020319 21 C 3.698051 3.941493 3.930758 3.693162 3.836984 22 H 4.760504 4.854955 4.845432 4.756545 4.893931 23 H 3.742434 4.304015 4.292760 3.736542 3.612794 6 7 8 9 10 6 H 0.000000 7 C 3.898031 0.000000 8 H 4.830241 1.081268 0.000000 9 C 3.427702 1.383387 2.213142 0.000000 10 H 4.082694 2.211253 2.692256 1.081508 0.000000 11 H 2.458701 3.749099 4.483417 2.698201 2.635005 12 H 4.268975 2.707978 2.635338 3.753480 4.485572 13 C 3.491215 3.205007 3.453465 2.844574 2.777530 14 H 4.290364 3.341385 3.441829 2.808896 2.343432 15 H 3.861647 4.282490 4.502745 3.893095 3.758396 16 C 4.010146 2.847163 2.776110 3.199297 3.447043 17 H 4.921271 2.802076 2.334951 3.325816 3.422978 18 H 4.548020 3.896537 3.754050 4.278605 4.496425 19 O 4.008062 1.391802 2.109266 2.259413 3.256704 20 O 3.227187 2.259526 3.258202 1.393308 2.109510 21 C 3.828790 2.243968 3.162663 2.245158 3.162047 22 H 4.887235 2.864332 3.566887 2.867155 3.566870 23 H 3.602208 3.087463 4.045519 3.087958 4.045459 11 12 13 14 15 11 H 0.000000 12 H 4.890560 0.000000 13 C 2.218887 3.541347 0.000000 14 H 2.504404 4.214906 1.098283 0.000000 15 H 2.586559 4.219871 1.098680 1.747013 0.000000 16 C 3.541300 2.218795 1.557649 2.203665 2.181383 17 H 4.208079 2.505631 2.204015 2.343670 2.900879 18 H 4.226706 2.585608 2.181193 2.893553 2.279635 19 O 4.534971 3.075919 4.375733 4.649227 5.403665 20 O 3.064911 4.546855 3.947337 4.028165 4.898018 21 C 4.305407 4.318565 4.821966 5.008850 5.823294 22 H 5.123709 5.135057 5.641227 5.660958 6.681420 23 H 4.640856 4.655587 5.371817 5.720412 6.283690 16 17 18 19 20 16 C 0.000000 17 H 1.098379 0.000000 18 H 1.098766 1.746598 0.000000 19 O 3.947733 4.022028 4.901287 0.000000 20 O 4.375908 4.638393 5.408084 2.288595 0.000000 21 C 4.822674 5.000351 5.828237 1.420844 1.420288 22 H 5.640756 5.650457 6.683790 2.075341 2.074830 23 H 5.373852 5.714116 6.291979 2.062161 2.062677 21 22 23 21 C 0.000000 22 H 1.104502 0.000000 23 H 1.093568 1.806726 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 -0.818050 0.711499 1.464298 2 6 0 -1.109333 1.367237 0.282597 3 6 0 -1.097054 -1.365459 0.291081 4 6 0 -0.812443 -0.699912 1.469621 5 1 0 -0.378210 1.255916 2.296135 6 1 0 -0.368464 -1.234841 2.305357 7 6 0 0.757278 0.690403 -0.891639 8 1 0 0.449519 1.344256 -1.695941 9 6 0 0.755456 -0.692976 -0.887185 10 1 0 0.451918 -1.347998 -1.692462 11 1 0 -0.955542 -2.444252 0.246747 12 1 0 -0.972719 2.446248 0.229638 13 6 0 -2.081666 -0.785045 -0.703165 14 1 0 -1.885729 -1.184119 -1.707443 15 1 0 -3.085049 -1.145410 -0.437723 16 6 0 -2.083099 0.772571 -0.713185 17 1 0 -1.877982 1.159502 -1.720482 18 1 0 -3.090142 1.134076 -0.463252 19 8 0 1.796523 1.144896 -0.085092 20 8 0 1.800100 -1.143695 -0.082898 21 6 0 2.587353 0.001769 0.209271 22 1 0 3.496997 0.002471 -0.417203 23 1 0 2.851782 0.004010 1.270385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529593 0.9986138 0.9271065 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0843388130 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002386 -0.000183 -0.000933 Ang= 0.29 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=164757868. 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) = -500.490583896 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043624 0.000009552 0.000092853 2 6 -0.000124907 -0.000066382 -0.000086900 3 6 0.000111723 -0.000037584 0.000109331 4 6 -0.000036304 0.000047657 -0.000092736 5 1 0.000000108 -0.000002329 -0.000004926 6 1 -0.000040399 -0.000007477 -0.000020830 7 6 0.000443979 0.000046414 -0.000002201 8 1 -0.000020011 0.000026784 -0.000051844 9 6 -0.000206954 -0.000000787 -0.000295543 10 1 0.000048392 0.000008805 0.000033125 11 1 -0.000031948 -0.000006905 -0.000012558 12 1 0.000052492 -0.000010850 0.000038303 13 6 -0.000110918 0.000028498 -0.000009999 14 1 -0.000005996 -0.000002166 -0.000005805 15 1 0.000007901 0.000002262 -0.000005857 16 6 0.000079499 0.000017730 -0.000011708 17 1 -0.000000360 0.000007410 0.000009219 18 1 -0.000015161 -0.000007487 0.000004243 19 8 -0.000289264 0.000048652 0.000067941 20 8 0.000223516 -0.000035976 0.000110234 21 6 -0.000126677 -0.000074435 0.000137323 22 1 0.000027561 -0.000025166 -0.000030787 23 1 -0.000029898 0.000033782 0.000029124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443979 RMS 0.000096387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306316 RMS 0.000038941 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 -0.00004 0.00256 0.00400 0.00470 Eigenvalues --- 0.01344 0.01445 0.01500 0.01603 0.02305 Eigenvalues --- 0.02372 0.02528 0.02836 0.03216 0.03504 Eigenvalues --- 0.03608 0.04080 0.04362 0.04646 0.05188 Eigenvalues --- 0.05189 0.05474 0.07200 0.07205 0.07503 Eigenvalues --- 0.07549 0.07945 0.08525 0.09194 0.09442 Eigenvalues --- 0.09550 0.10143 0.10659 0.10958 0.11804 Eigenvalues --- 0.11868 0.12633 0.14564 0.18601 0.18982 Eigenvalues --- 0.23122 0.25515 0.25791 0.25892 0.28658 Eigenvalues --- 0.29171 0.29885 0.30412 0.31511 0.31911 Eigenvalues --- 0.31972 0.32751 0.33969 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37317 0.38792 0.39092 Eigenvalues --- 0.41534 0.41597 0.43843 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56291 0.56105 0.17470 -0.17411 -0.15646 D67 R13 D3 D33 D20 1 0.15617 -0.12379 -0.11810 0.11707 0.11231 RFO step: Lambda0=5.446574511D-10 Lambda=-4.15462326D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.12736261 RMS(Int)= 0.08531094 Iteration 2 RMS(Cart)= 0.06711265 RMS(Int)= 0.02041420 Iteration 3 RMS(Cart)= 0.01648538 RMS(Int)= 0.00578993 Iteration 4 RMS(Cart)= 0.00039363 RMS(Int)= 0.00577607 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00577607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61251 0.00005 0.00000 0.00924 0.00924 2.62176 R2 2.66722 0.00001 0.00000 0.00085 0.00046 2.66768 R3 2.05433 0.00000 0.00000 -0.00136 -0.00136 2.05297 R4 4.35916 -0.00001 0.00000 -0.05002 -0.05016 4.30899 R5 2.05775 0.00000 0.00000 0.00202 0.00202 2.05976 R6 2.86181 0.00004 0.00000 0.00239 0.00283 2.86464 R7 2.61364 -0.00007 0.00000 -0.01008 -0.01039 2.60326 R8 4.33911 -0.00004 0.00000 0.02982 0.02890 4.36801 R9 2.05779 0.00000 0.00000 -0.00205 -0.00205 2.05574 R10 2.86271 -0.00004 0.00000 -0.00352 -0.00227 2.86044 R11 2.05427 0.00000 0.00000 0.00080 0.00080 2.05507 R12 2.04330 0.00002 0.00000 0.00217 0.00217 2.04547 R13 2.61422 -0.00006 0.00000 -0.00178 -0.00681 2.60741 R14 2.63012 0.00031 0.00000 0.02222 0.02080 2.65093 R15 2.04375 0.00000 0.00000 -0.00192 -0.00192 2.04184 R16 2.63297 -0.00001 0.00000 0.00381 0.00302 2.63599 R17 2.07545 0.00000 0.00000 -0.00531 -0.00531 2.07014 R18 2.07620 0.00001 0.00000 0.00274 0.00274 2.07895 R19 2.94353 0.00003 0.00000 0.00049 0.00248 2.94601 R20 2.07564 -0.00001 0.00000 0.00457 0.00457 2.08020 R21 2.07637 -0.00001 0.00000 -0.00265 -0.00265 2.07372 R22 2.68501 -0.00002 0.00000 -0.00530 -0.00283 2.68217 R23 2.68396 0.00010 0.00000 0.00616 0.00917 2.69313 R24 2.08721 0.00000 0.00000 0.00021 0.00021 2.08741 R25 2.06654 0.00003 0.00000 0.00182 0.00182 2.06836 A1 2.06960 -0.00002 0.00000 0.00281 -0.00426 2.06533 A2 2.09644 0.00000 0.00000 -0.01347 -0.01056 2.08587 A3 2.09012 0.00001 0.00000 -0.00004 0.00314 2.09326 A4 1.69657 -0.00002 0.00000 -0.01812 -0.01310 1.68348 A5 2.07732 -0.00001 0.00000 -0.01377 -0.01375 2.06358 A6 2.10746 -0.00001 0.00000 0.04612 0.03598 2.14343 A7 1.73601 0.00004 0.00000 0.04993 0.05260 1.78862 A8 1.64124 -0.00001 0.00000 -0.06150 -0.06895 1.57229 A9 2.02394 0.00001 0.00000 -0.01940 -0.00949 2.01445 A10 1.70147 -0.00001 0.00000 0.00518 0.00986 1.71133 A11 2.07679 -0.00001 0.00000 0.01021 0.01032 2.08711 A12 2.10440 0.00002 0.00000 -0.04356 -0.05231 2.05208 A13 1.73595 -0.00002 0.00000 -0.04228 -0.04075 1.69520 A14 1.64625 -0.00001 0.00000 0.06475 0.05788 1.70413 A15 2.02341 0.00000 0.00000 0.02129 0.03029 2.05370 A16 2.06823 0.00003 0.00000 -0.00258 -0.01019 2.05803 A17 2.09047 -0.00001 0.00000 -0.00124 0.00251 2.09298 A18 2.09711 -0.00001 0.00000 0.00968 0.01321 2.11032 A19 1.54169 0.00003 0.00000 -0.00342 0.00227 1.54397 A20 1.86576 0.00002 0.00000 0.01523 0.00356 1.86932 A21 1.78586 0.00001 0.00000 0.05828 0.06373 1.84959 A22 2.22273 -0.00002 0.00000 -0.01055 -0.01454 2.20819 A23 2.03322 0.00005 0.00000 -0.00108 -0.00214 2.03109 A24 1.90251 -0.00006 0.00000 -0.02186 -0.01863 1.88389 A25 1.87087 0.00000 0.00000 -0.01380 -0.02359 1.84728 A26 1.54906 -0.00001 0.00000 0.01919 0.02314 1.57220 A27 1.78640 -0.00008 0.00000 -0.09083 -0.08493 1.70147 A28 2.21884 0.00002 0.00000 0.01862 0.01447 2.23330 A29 1.90113 0.00001 0.00000 0.01372 0.01472 1.91585 A30 2.03121 0.00002 0.00000 0.00889 0.00889 2.04010 A31 1.92300 0.00000 0.00000 0.02437 0.03678 1.95978 A32 1.88530 -0.00001 0.00000 -0.03310 -0.02553 1.85977 A33 1.96921 0.00001 0.00000 0.00661 -0.02615 1.94306 A34 1.83866 0.00000 0.00000 0.01101 0.00632 1.84498 A35 1.93653 0.00000 0.00000 -0.00386 0.00629 1.94282 A36 1.90573 -0.00001 0.00000 -0.00603 0.00256 1.90829 A37 1.96909 -0.00002 0.00000 -0.00856 -0.03913 1.92995 A38 1.92262 0.00000 0.00000 -0.02460 -0.01656 1.90606 A39 1.88658 0.00000 0.00000 0.03441 0.04540 1.93198 A40 1.93692 0.00000 0.00000 0.00304 0.00972 1.94663 A41 1.90539 0.00001 0.00000 0.00782 0.01890 1.92429 A42 1.83782 0.00000 0.00000 -0.01086 -0.01540 1.82242 A43 1.84724 0.00005 0.00000 0.01035 0.00640 1.85364 A44 1.84776 0.00010 0.00000 -0.00219 -0.00482 1.84294 A45 1.87311 -0.00010 0.00000 -0.00876 -0.00814 1.86497 A46 1.91811 -0.00001 0.00000 -0.00460 -0.00408 1.91404 A47 1.91130 0.00006 0.00000 0.01192 0.01103 1.92234 A48 1.91807 0.00001 0.00000 -0.00306 -0.00254 1.91553 A49 1.91271 0.00003 0.00000 -0.00045 -0.00131 1.91140 A50 1.92967 0.00001 0.00000 0.00464 0.00464 1.93431 D1 -1.15147 0.00003 0.00000 0.05001 0.05381 -1.09766 D2 -2.98501 0.00000 0.00000 0.00611 0.00387 -2.98114 D3 0.57776 0.00001 0.00000 -0.02385 -0.02981 0.54795 D4 1.74188 0.00001 0.00000 0.00180 0.00668 1.74856 D5 -0.09166 -0.00002 0.00000 -0.04209 -0.04326 -0.13492 D6 -2.81207 -0.00001 0.00000 -0.07206 -0.07694 -2.88902 D7 0.00149 -0.00003 0.00000 -0.13341 -0.13306 -0.13157 D8 2.89433 -0.00003 0.00000 -0.10582 -0.10526 2.78907 D9 -2.89278 -0.00001 0.00000 -0.08342 -0.08372 -2.97650 D10 0.00006 -0.00001 0.00000 -0.05584 -0.05592 -0.05586 D11 -3.03704 -0.00001 0.00000 0.16723 0.16573 -2.87131 D12 0.99953 0.00000 0.00000 0.17658 0.17966 1.17920 D13 -0.99895 0.00005 0.00000 0.16985 0.17028 -0.82866 D14 -0.92309 -0.00002 0.00000 0.16034 0.16086 -0.76223 D15 3.11348 -0.00001 0.00000 0.16969 0.17479 -2.99491 D16 1.11501 0.00004 0.00000 0.16296 0.16541 1.28042 D17 1.12199 0.00000 0.00000 0.13489 0.14213 1.26412 D18 -1.12462 0.00001 0.00000 0.14424 0.15606 -0.96856 D19 -3.12310 0.00006 0.00000 0.13751 0.14667 -2.97642 D20 -0.54279 0.00000 0.00000 0.33998 0.33776 -0.20503 D21 -2.71791 0.00001 0.00000 0.36112 0.36451 -2.35340 D22 1.56584 0.00001 0.00000 0.36797 0.36691 1.93275 D23 1.21744 -0.00003 0.00000 0.28911 0.28349 1.50092 D24 -0.95768 -0.00002 0.00000 0.31025 0.31024 -0.64744 D25 -2.95712 -0.00002 0.00000 0.31710 0.31264 -2.64448 D26 3.00773 0.00002 0.00000 0.31021 0.30633 -2.96913 D27 0.83261 0.00002 0.00000 0.33135 0.33308 1.16569 D28 -1.16682 0.00002 0.00000 0.33820 0.33548 -0.83134 D29 1.15270 0.00002 0.00000 0.05552 0.05172 1.20442 D30 -1.73916 0.00002 0.00000 0.02944 0.02524 -1.71392 D31 2.98900 -0.00001 0.00000 0.01177 0.01256 3.00156 D32 0.09714 -0.00001 0.00000 -0.01431 -0.01392 0.08322 D33 -0.58481 0.00003 0.00000 -0.01426 -0.00887 -0.59368 D34 2.80651 0.00003 0.00000 -0.04034 -0.03534 2.77117 D35 -0.99310 0.00000 0.00000 0.17242 0.16824 -0.82486 D36 3.04380 -0.00002 0.00000 0.14826 0.14953 -3.08986 D37 1.00602 -0.00003 0.00000 0.14246 0.14263 1.14865 D38 -3.10781 0.00002 0.00000 0.17108 0.16511 -2.94270 D39 0.92909 0.00000 0.00000 0.14692 0.14640 1.07548 D40 -1.10870 -0.00001 0.00000 0.14112 0.13950 -0.96919 D41 1.12972 0.00002 0.00000 0.14176 0.12910 1.25882 D42 -1.11657 0.00000 0.00000 0.11760 0.11039 -1.00618 D43 3.12883 -0.00001 0.00000 0.11179 0.10350 -3.05086 D44 2.73377 -0.00002 0.00000 0.34981 0.34592 3.07969 D45 -1.54948 -0.00002 0.00000 0.35740 0.35810 -1.19139 D46 0.55878 -0.00002 0.00000 0.33136 0.32920 0.88798 D47 0.96526 0.00000 0.00000 0.31223 0.31208 1.27734 D48 2.96519 -0.00001 0.00000 0.31983 0.32426 -2.99374 D49 -1.20974 -0.00001 0.00000 0.29379 0.29537 -0.91437 D50 -0.82745 0.00002 0.00000 0.32254 0.32070 -0.50676 D51 1.17248 0.00002 0.00000 0.33013 0.33288 1.50535 D52 -3.00245 0.00001 0.00000 0.30409 0.30398 -2.69847 D53 -0.00374 -0.00001 0.00000 -0.20401 -0.20275 -0.20649 D54 1.77427 -0.00001 0.00000 -0.18099 -0.18485 1.58942 D55 -1.92447 0.00008 0.00000 -0.09913 -0.10128 -2.02575 D56 -1.76941 -0.00005 0.00000 -0.20732 -0.20203 -1.97144 D57 0.00860 -0.00005 0.00000 -0.18431 -0.18413 -0.17553 D58 2.59304 0.00004 0.00000 -0.10244 -0.10056 2.49248 D59 1.91457 -0.00001 0.00000 -0.13960 -0.13627 1.77830 D60 -2.59061 -0.00001 0.00000 -0.11659 -0.11837 -2.70898 D61 -0.00617 0.00008 0.00000 -0.03472 -0.03480 -0.04097 D62 2.16059 -0.00005 0.00000 0.07921 0.07091 2.23149 D63 -2.47612 0.00000 0.00000 0.10511 0.10623 -2.36989 D64 0.18920 -0.00006 0.00000 0.04326 0.04440 0.23360 D65 -2.15641 -0.00003 0.00000 0.06576 0.07173 -2.08468 D66 -0.17956 -0.00006 0.00000 0.01307 0.01238 -0.16718 D67 2.47209 0.00002 0.00000 0.08832 0.08733 2.55942 D68 -0.00955 0.00001 0.00000 -0.45529 -0.45020 -0.45976 D69 2.15773 0.00001 0.00000 -0.49180 -0.49285 1.66488 D70 -2.10743 0.00001 0.00000 -0.49861 -0.49460 -2.60203 D71 -2.17714 0.00000 0.00000 -0.48939 -0.48372 -2.66086 D72 -0.00986 0.00000 0.00000 -0.52590 -0.52637 -0.53623 D73 2.00817 0.00000 0.00000 -0.53272 -0.52812 1.48005 D74 2.08701 0.00001 0.00000 -0.49698 -0.49659 1.59042 D75 -2.02889 0.00000 0.00000 -0.53349 -0.53924 -2.56813 D76 -0.01086 0.00001 0.00000 -0.54030 -0.54100 -0.55185 D77 -0.29877 0.00005 0.00000 -0.03499 -0.03668 -0.33545 D78 1.78645 -0.00001 0.00000 -0.04645 -0.04674 1.73972 D79 -2.37377 0.00004 0.00000 -0.03597 -0.03645 -2.41022 D80 0.29511 0.00001 0.00000 0.01187 0.01357 0.30868 D81 -1.79014 0.00008 0.00000 0.02431 0.02462 -1.76552 D82 2.36921 0.00005 0.00000 0.02081 0.02133 2.39054 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.917232 0.001800 NO RMS Displacement 0.186481 0.001200 NO Predicted change in Energy=-1.056633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870552 -0.706738 1.535679 2 6 0 1.192714 -1.353608 0.351375 3 6 0 1.029892 1.361367 0.348630 4 6 0 0.706644 0.695160 1.510274 5 1 0 0.484657 -1.282602 2.372162 6 1 0 0.149141 1.190521 2.301763 7 6 0 -0.716336 -0.804537 -0.768204 8 1 0 -0.475876 -1.570175 -1.494568 9 6 0 -0.688414 0.559632 -0.973283 10 1 0 -0.288236 1.096137 -1.821509 11 1 0 0.792511 2.418598 0.252021 12 1 0 1.169579 -2.443237 0.336180 13 6 0 2.182642 0.822073 -0.470854 14 1 0 2.324708 1.377816 -1.404143 15 1 0 3.094652 0.993884 0.119913 16 6 0 2.021724 -0.705102 -0.739563 17 1 0 1.549335 -0.896096 -1.715331 18 1 0 3.006487 -1.183474 -0.814450 19 8 0 -1.773542 -1.088006 0.109202 20 8 0 -1.742483 1.161728 -0.286128 21 6 0 -2.562482 0.090171 0.172558 22 1 0 -3.442129 -0.015549 -0.487144 23 1 0 -2.871127 0.282018 1.204996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387373 0.000000 3 C 2.389882 2.719854 0.000000 4 C 1.411676 2.403489 1.377584 0.000000 5 H 1.086387 2.142420 3.373801 2.168794 0.000000 6 H 2.169541 3.371298 2.149334 1.087495 2.496771 7 C 2.799224 2.280221 2.997961 3.076593 3.396001 8 H 3.426484 2.497720 3.776064 3.944512 3.994611 9 C 3.213870 2.992299 2.311452 2.851774 3.995238 10 H 3.982946 3.593868 2.552903 3.500193 4.882892 11 H 3.379585 3.794676 1.087851 2.135606 4.276523 12 H 2.131582 1.089980 3.807187 3.382652 2.441600 13 C 2.843417 2.527766 1.513679 2.473771 3.923716 14 H 3.886192 3.438594 2.179227 3.402643 4.972332 15 H 3.137377 3.030126 2.109642 2.779375 4.131234 16 C 2.549888 1.515903 2.537358 2.958367 3.518368 17 H 3.326510 2.146571 3.102563 3.694151 4.241523 18 H 3.211324 2.162838 3.425770 3.771324 4.064966 19 O 3.028438 2.987954 3.730415 3.360655 3.202860 20 O 3.692980 3.917743 2.851112 3.072941 4.242806 21 C 3.778741 4.027154 3.814720 3.583668 4.000976 22 H 4.813396 4.896457 4.753251 4.659089 5.020030 23 H 3.884218 4.463042 4.137186 3.614461 3.882215 6 7 8 9 10 6 H 0.000000 7 C 3.762181 0.000000 8 H 4.735422 1.082417 0.000000 9 C 3.438815 1.379781 2.202950 0.000000 10 H 4.147478 2.214788 2.692827 1.080494 0.000000 11 H 2.474578 3.702172 4.535382 2.673998 2.686344 12 H 4.255467 2.731606 2.611781 3.766172 4.394088 13 C 3.458075 3.337416 3.720021 2.926478 2.829243 14 H 4.301384 3.796713 4.067198 3.151820 2.661017 15 H 3.670854 4.306588 4.682908 3.961722 3.901731 16 C 4.043466 2.740014 2.748889 2.999837 3.122656 17 H 4.738307 2.457376 2.145833 2.770794 2.712367 18 H 4.848821 3.742344 3.569167 4.088513 4.131100 19 O 3.700772 1.402811 2.118608 2.250330 3.271736 20 O 3.205659 2.269708 3.244675 1.394906 2.115781 21 C 3.619003 2.256943 3.144834 2.246214 3.187549 22 H 4.704235 2.851570 3.497202 2.854840 3.600475 23 H 3.339206 3.117250 4.056537 3.096160 4.061262 11 12 13 14 15 11 H 0.000000 12 H 4.877161 0.000000 13 C 2.236941 3.512812 0.000000 14 H 2.484700 4.354709 1.095473 0.000000 15 H 2.710556 3.945438 1.100131 1.750133 0.000000 16 C 3.500243 2.214608 1.558962 2.207264 2.185504 17 H 3.928162 2.597413 2.214025 2.422544 3.054202 18 H 4.360501 2.507027 2.195222 2.715284 2.371012 19 O 4.347561 3.248096 4.431281 5.016586 5.294685 20 O 2.880194 4.675804 3.944121 4.223587 4.857048 21 C 4.084588 4.513668 4.844157 5.294208 5.729104 22 H 4.940001 5.276304 5.686820 6.003229 6.642062 23 H 4.346881 4.950672 5.351702 5.916509 6.105299 16 17 18 19 20 16 C 0.000000 17 H 1.100796 0.000000 18 H 1.097363 1.737085 0.000000 19 O 3.907820 3.795689 4.869386 0.000000 20 O 4.226098 4.136825 5.322763 2.284415 0.000000 21 C 4.741241 4.630754 5.797393 1.419345 1.425141 22 H 5.512975 5.215220 6.561694 2.071226 2.077303 23 H 5.356837 5.427407 6.385309 2.069401 2.066683 21 22 23 21 C 0.000000 22 H 1.104610 0.000000 23 H 1.094530 1.810505 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 -0.902230 0.834738 1.399022 2 6 0 -1.194598 1.366222 0.151284 3 6 0 -1.006873 -1.335399 0.403487 4 6 0 -0.724782 -0.561519 1.507694 5 1 0 -0.546929 1.489544 2.189735 6 1 0 -0.186782 -0.975425 2.357331 7 6 0 0.752171 0.739395 -0.856975 8 1 0 0.526623 1.432169 -1.657487 9 6 0 0.742934 -0.638079 -0.936189 10 1 0 0.373349 -1.254944 -1.742632 11 1 0 -0.757011 -2.394135 0.411660 12 1 0 -1.181011 2.450048 0.036416 13 6 0 -2.139388 -0.887402 -0.495362 14 1 0 -2.248258 -1.528164 -1.377197 15 1 0 -3.067116 -1.015066 0.081969 16 6 0 -1.984487 0.610444 -0.898877 17 1 0 -1.484777 0.716619 -1.873951 18 1 0 -2.970902 1.068167 -1.046118 19 8 0 1.779904 1.114808 0.020926 20 8 0 1.781367 -1.161936 -0.166129 21 6 0 2.577358 -0.043101 0.215491 22 1 0 3.475415 0.012039 -0.425303 23 1 0 2.856603 -0.135627 1.269747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9655676 1.0077514 0.9402017 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.1422626189 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999459 0.032430 0.000576 -0.005359 Ang= 3.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.487009317 A.U. after 15 cycles NFock= 15 Conv=0.54D-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 -0.000673486 -0.000281999 -0.003070369 2 6 0.001319720 -0.003438014 0.002278921 3 6 0.001692101 0.004411402 -0.002018220 4 6 -0.001697582 -0.001391515 0.003235397 5 1 0.000503447 -0.000211935 0.000436326 6 1 0.000210194 -0.000169538 0.000018554 7 6 -0.010816707 -0.002678558 0.001410781 8 1 0.001207452 -0.000738338 0.001659857 9 6 0.000586844 0.003968202 0.004793838 10 1 -0.001873413 0.000201675 -0.000325060 11 1 0.000676500 0.000309271 0.000403331 12 1 -0.001660458 0.000223073 -0.000555149 13 6 0.000465199 -0.005860689 -0.002629798 14 1 -0.001891510 -0.000393390 -0.001233862 15 1 0.000799310 -0.002107718 -0.001200657 16 6 0.001447276 0.006263853 0.000619140 17 1 0.002537820 0.001377552 -0.000451480 18 1 0.001449997 0.001206387 0.003166420 19 8 0.004057278 -0.000719631 -0.001765925 20 8 -0.002162144 -0.000771665 -0.001442033 21 6 0.003438146 0.000944834 -0.003303717 22 1 -0.000370668 0.000735689 0.000546696 23 1 0.000754683 -0.000878947 -0.000572992 ------------------------------------------------------------------- Cartesian Forces: Max 0.010816707 RMS 0.002465016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006751978 RMS 0.001291824 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00125 0.00280 0.00405 0.00481 Eigenvalues --- 0.01344 0.01446 0.01500 0.01603 0.02303 Eigenvalues --- 0.02371 0.02526 0.02836 0.03216 0.03502 Eigenvalues --- 0.03566 0.04064 0.04361 0.04632 0.05176 Eigenvalues --- 0.05181 0.05464 0.07159 0.07191 0.07497 Eigenvalues --- 0.07540 0.07945 0.08515 0.09092 0.09433 Eigenvalues --- 0.09570 0.10128 0.10652 0.10960 0.11760 Eigenvalues --- 0.11845 0.12584 0.14395 0.18078 0.18942 Eigenvalues --- 0.23034 0.25358 0.25408 0.25736 0.28397 Eigenvalues --- 0.29082 0.29869 0.30383 0.31476 0.31875 Eigenvalues --- 0.31919 0.32751 0.33962 0.35268 0.35270 Eigenvalues --- 0.35969 0.36063 0.37301 0.38791 0.39091 Eigenvalues --- 0.41305 0.41425 0.43785 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.56193 -0.56105 0.17579 -0.17347 -0.15619 D63 R13 D3 D56 D33 1 0.15593 0.12295 0.12153 -0.11548 -0.11343 RFO step: Lambda0=4.497300204D-05 Lambda=-3.98625833D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05343838 RMS(Int)= 0.00205879 Iteration 2 RMS(Cart)= 0.00247348 RMS(Int)= 0.00063091 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00063090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62176 -0.00157 0.00000 -0.00342 -0.00351 2.61824 R2 2.66768 0.00031 0.00000 0.00023 -0.00018 2.66750 R3 2.05297 0.00027 0.00000 0.00141 0.00141 2.05439 R4 4.30899 0.00234 0.00000 0.06680 0.06663 4.37562 R5 2.05976 -0.00018 0.00000 -0.00163 -0.00163 2.05814 R6 2.86464 0.00313 0.00000 0.00303 0.00302 2.86766 R7 2.60326 0.00331 0.00000 0.01680 0.01650 2.61976 R8 4.36801 0.00153 0.00000 -0.07220 -0.07218 4.29583 R9 2.05574 0.00012 0.00000 0.00055 0.00055 2.05629 R10 2.86044 0.00285 0.00000 0.00584 0.00633 2.86677 R11 2.05507 -0.00017 0.00000 -0.00091 -0.00091 2.05416 R12 2.04547 -0.00032 0.00000 -0.00186 -0.00186 2.04361 R13 2.60741 0.00365 0.00000 0.01280 0.01270 2.62010 R14 2.65093 -0.00620 0.00000 -0.02651 -0.02660 2.62433 R15 2.04184 -0.00034 0.00000 0.00185 0.00185 2.04369 R16 2.63599 -0.00222 0.00000 0.00321 0.00333 2.63932 R17 2.07014 0.00060 0.00000 0.00241 0.00241 2.07255 R18 2.07895 -0.00031 0.00000 -0.00191 -0.00191 2.07704 R19 2.94601 -0.00675 0.00000 -0.02091 -0.02031 2.92570 R20 2.08020 -0.00093 0.00000 -0.00318 -0.00318 2.07703 R21 2.07372 0.00056 0.00000 0.00197 0.00197 2.07568 R22 2.68217 0.00005 0.00000 0.00507 0.00495 2.68713 R23 2.69313 -0.00195 0.00000 -0.01378 -0.01373 2.67939 R24 2.08741 -0.00010 0.00000 -0.00002 -0.00002 2.08739 R25 2.06836 -0.00091 0.00000 -0.00199 -0.00199 2.06637 A1 2.06533 0.00108 0.00000 0.01068 0.01000 2.07533 A2 2.08587 -0.00042 0.00000 0.00170 0.00176 2.08763 A3 2.09326 -0.00041 0.00000 -0.00393 -0.00378 2.08948 A4 1.68348 -0.00119 0.00000 -0.02144 -0.02047 1.66301 A5 2.06358 0.00040 0.00000 0.01085 0.01033 2.07390 A6 2.14343 -0.00143 0.00000 -0.01675 -0.01730 2.12613 A7 1.78862 -0.00069 0.00000 -0.01488 -0.01467 1.77395 A8 1.57229 0.00205 0.00000 0.03627 0.03485 1.60714 A9 2.01445 0.00094 0.00000 0.00552 0.00673 2.02117 A10 1.71133 -0.00129 0.00000 -0.00144 -0.00097 1.71036 A11 2.08711 0.00030 0.00000 -0.00231 -0.00230 2.08481 A12 2.05208 -0.00104 0.00000 0.00683 0.00582 2.05791 A13 1.69520 0.00016 0.00000 0.01194 0.01195 1.70716 A14 1.70413 0.00120 0.00000 0.00206 0.00168 1.70581 A15 2.05370 0.00072 0.00000 -0.01019 -0.00930 2.04440 A16 2.05803 -0.00071 0.00000 0.00136 0.00053 2.05857 A17 2.09298 0.00032 0.00000 -0.00121 -0.00081 2.09217 A18 2.11032 0.00042 0.00000 -0.00293 -0.00254 2.10778 A19 1.54397 -0.00054 0.00000 -0.02488 -0.02395 1.52002 A20 1.86932 -0.00054 0.00000 -0.01830 -0.01907 1.85025 A21 1.84959 0.00012 0.00000 -0.02018 -0.02005 1.82955 A22 2.20819 0.00019 0.00000 0.02071 0.01914 2.22733 A23 2.03109 -0.00053 0.00000 0.00718 0.00613 2.03722 A24 1.88389 0.00089 0.00000 0.00989 0.01022 1.89411 A25 1.84728 -0.00007 0.00000 0.02910 0.02866 1.87593 A26 1.57220 -0.00008 0.00000 0.01854 0.01907 1.59128 A27 1.70147 0.00154 0.00000 0.03503 0.03556 1.73703 A28 2.23330 -0.00033 0.00000 -0.01678 -0.01851 2.21479 A29 1.91585 -0.00001 0.00000 -0.01157 -0.01224 1.90361 A30 2.04010 -0.00022 0.00000 -0.00899 -0.01045 2.02965 A31 1.95978 0.00014 0.00000 -0.01302 -0.01189 1.94789 A32 1.85977 0.00051 0.00000 0.00489 0.00542 1.86519 A33 1.94306 0.00090 0.00000 0.01908 0.01654 1.95960 A34 1.84498 0.00076 0.00000 0.00755 0.00713 1.85211 A35 1.94282 -0.00047 0.00000 -0.00169 -0.00092 1.94191 A36 1.90829 -0.00188 0.00000 -0.01771 -0.01699 1.89130 A37 1.92995 0.00173 0.00000 0.02793 0.02501 1.95496 A38 1.90606 0.00072 0.00000 0.00973 0.01042 1.91648 A39 1.93198 -0.00041 0.00000 -0.02270 -0.02138 1.91059 A40 1.94663 -0.00198 0.00000 -0.01409 -0.01359 1.93305 A41 1.92429 -0.00100 0.00000 -0.01399 -0.01291 1.91137 A42 1.82242 0.00085 0.00000 0.01150 0.01100 1.83342 A43 1.85364 -0.00170 0.00000 -0.00640 -0.00671 1.84694 A44 1.84294 -0.00227 0.00000 0.00219 0.00234 1.84527 A45 1.86497 0.00295 0.00000 0.00658 0.00648 1.87144 A46 1.91404 0.00021 0.00000 0.00553 0.00551 1.91955 A47 1.92234 -0.00170 0.00000 -0.01520 -0.01516 1.90717 A48 1.91553 -0.00055 0.00000 0.00105 0.00101 1.91654 A49 1.91140 -0.00075 0.00000 0.00635 0.00642 1.91781 A50 1.93431 -0.00007 0.00000 -0.00390 -0.00392 1.93040 D1 -1.09766 -0.00147 0.00000 -0.02403 -0.02376 -1.12142 D2 -2.98114 -0.00007 0.00000 0.00312 0.00287 -2.97827 D3 0.54795 -0.00002 0.00000 0.00277 0.00192 0.54987 D4 1.74856 -0.00061 0.00000 0.00669 0.00713 1.75569 D5 -0.13492 0.00079 0.00000 0.03384 0.03377 -0.10116 D6 -2.88902 0.00084 0.00000 0.03349 0.03281 -2.85621 D7 -0.13157 0.00064 0.00000 0.05466 0.05446 -0.07711 D8 2.78907 0.00085 0.00000 0.04048 0.04049 2.82956 D9 -2.97650 -0.00023 0.00000 0.02281 0.02256 -2.95394 D10 -0.05586 -0.00002 0.00000 0.00863 0.00860 -0.04726 D11 -2.87131 0.00028 0.00000 -0.02874 -0.02877 -2.90007 D12 1.17920 0.00039 0.00000 -0.03788 -0.03721 1.14199 D13 -0.82866 -0.00043 0.00000 -0.03122 -0.03124 -0.85990 D14 -0.76223 0.00014 0.00000 -0.02816 -0.02789 -0.79011 D15 -2.99491 0.00025 0.00000 -0.03730 -0.03633 -3.03123 D16 1.28042 -0.00058 0.00000 -0.03064 -0.03036 1.25006 D17 1.26412 0.00153 0.00000 -0.01515 -0.01417 1.24995 D18 -0.96856 0.00165 0.00000 -0.02429 -0.02261 -0.99117 D19 -2.97642 0.00082 0.00000 -0.01763 -0.01665 -2.99307 D20 -0.20503 -0.00087 0.00000 -0.09525 -0.09522 -0.30025 D21 -2.35340 -0.00002 0.00000 -0.10257 -0.10224 -2.45564 D22 1.93275 -0.00123 0.00000 -0.10940 -0.10943 1.82332 D23 1.50092 -0.00108 0.00000 -0.09872 -0.09900 1.40192 D24 -0.64744 -0.00023 0.00000 -0.10604 -0.10603 -0.75347 D25 -2.64448 -0.00144 0.00000 -0.11287 -0.11322 -2.75770 D26 -2.96913 -0.00073 0.00000 -0.09686 -0.09709 -3.06622 D27 1.16569 0.00012 0.00000 -0.10418 -0.10412 1.06158 D28 -0.83134 -0.00109 0.00000 -0.11101 -0.11131 -0.94265 D29 1.20442 0.00071 0.00000 -0.01271 -0.01271 1.19171 D30 -1.71392 0.00051 0.00000 0.00138 0.00115 -1.71277 D31 3.00156 0.00019 0.00000 -0.00012 0.00019 3.00175 D32 0.08322 -0.00001 0.00000 0.01398 0.01405 0.09727 D33 -0.59368 0.00032 0.00000 -0.01610 -0.01566 -0.60934 D34 2.77117 0.00012 0.00000 -0.00201 -0.00180 2.76937 D35 -0.82486 -0.00057 0.00000 -0.03333 -0.03397 -0.85883 D36 -3.08986 -0.00017 0.00000 -0.02923 -0.02914 -3.11900 D37 1.14865 -0.00004 0.00000 -0.02531 -0.02499 1.12366 D38 -2.94270 -0.00061 0.00000 -0.03350 -0.03429 -2.97698 D39 1.07548 -0.00021 0.00000 -0.02939 -0.02946 1.04603 D40 -0.96919 -0.00008 0.00000 -0.02547 -0.02530 -0.99450 D41 1.25882 -0.00166 0.00000 -0.02610 -0.02776 1.23106 D42 -1.00618 -0.00125 0.00000 -0.02199 -0.02294 -1.02912 D43 -3.05086 -0.00112 0.00000 -0.01807 -0.01878 -3.06964 D44 3.07969 -0.00088 0.00000 -0.08071 -0.08079 2.99890 D45 -1.19139 0.00040 0.00000 -0.07556 -0.07527 -1.26666 D46 0.88798 -0.00106 0.00000 -0.08335 -0.08322 0.80475 D47 1.27734 0.00020 0.00000 -0.08200 -0.08216 1.19518 D48 -2.99374 0.00148 0.00000 -0.07685 -0.07664 -3.07038 D49 -0.91437 0.00002 0.00000 -0.08464 -0.08459 -0.99896 D50 -0.50676 -0.00085 0.00000 -0.09442 -0.09454 -0.60129 D51 1.50535 0.00043 0.00000 -0.08926 -0.08902 1.41633 D52 -2.69847 -0.00103 0.00000 -0.09706 -0.09697 -2.79544 D53 -0.20649 0.00053 0.00000 0.04160 0.04190 -0.16459 D54 1.58942 0.00020 0.00000 0.08396 0.08326 1.67267 D55 -2.02575 -0.00118 0.00000 -0.00643 -0.00640 -2.03215 D56 -1.97144 0.00160 0.00000 0.08000 0.08099 -1.89046 D57 -0.17553 0.00127 0.00000 0.12237 0.12234 -0.05320 D58 2.49248 -0.00011 0.00000 0.03198 0.03269 2.52517 D59 1.77830 0.00083 0.00000 0.01408 0.01435 1.79265 D60 -2.70898 0.00050 0.00000 0.05645 0.05571 -2.65327 D61 -0.04097 -0.00088 0.00000 -0.03394 -0.03394 -0.07491 D62 2.23149 0.00033 0.00000 -0.00432 -0.00486 2.22663 D63 -2.36989 -0.00042 0.00000 -0.04161 -0.04132 -2.41121 D64 0.23360 0.00048 0.00000 0.02193 0.02203 0.25563 D65 -2.08468 0.00006 0.00000 -0.01414 -0.01401 -2.09869 D66 -0.16718 0.00063 0.00000 0.02969 0.02941 -0.13777 D67 2.55942 -0.00061 0.00000 -0.05177 -0.05196 2.50745 D68 -0.45976 0.00101 0.00000 0.12324 0.12401 -0.33575 D69 1.66488 0.00178 0.00000 0.14542 0.14542 1.81029 D70 -2.60203 0.00104 0.00000 0.14256 0.14316 -2.45887 D71 -2.66086 0.00050 0.00000 0.12706 0.12770 -2.53316 D72 -0.53623 0.00127 0.00000 0.14925 0.14912 -0.38711 D73 1.48005 0.00053 0.00000 0.14638 0.14686 1.62691 D74 1.59042 0.00100 0.00000 0.12963 0.12981 1.72023 D75 -2.56813 0.00177 0.00000 0.15181 0.15122 -2.41691 D76 -0.55185 0.00103 0.00000 0.14895 0.14896 -0.40289 D77 -0.33545 -0.00083 0.00000 -0.00487 -0.00483 -0.34028 D78 1.73972 0.00033 0.00000 0.00318 0.00320 1.74292 D79 -2.41022 -0.00073 0.00000 -0.00799 -0.00793 -2.41815 D80 0.30868 0.00012 0.00000 -0.01451 -0.01454 0.29414 D81 -1.76552 -0.00153 0.00000 -0.02548 -0.02547 -1.79099 D82 2.39054 -0.00061 0.00000 -0.02539 -0.02540 2.36514 Item Value Threshold Converged? Maximum Force 0.006752 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.307800 0.001800 NO RMS Displacement 0.053099 0.001200 NO Predicted change in Energy=-2.823252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842827 -0.717142 1.520944 2 6 0 1.183305 -1.369979 0.347262 3 6 0 1.032796 1.358537 0.335986 4 6 0 0.716825 0.688744 1.507913 5 1 0 0.440698 -1.286561 2.355159 6 1 0 0.180567 1.191707 2.308574 7 6 0 -0.742350 -0.776288 -0.793280 8 1 0 -0.473800 -1.525629 -1.525308 9 6 0 -0.692874 0.601982 -0.935776 10 1 0 -0.332010 1.153575 -1.793158 11 1 0 0.821259 2.422791 0.254317 12 1 0 1.130291 -2.457383 0.316837 13 6 0 2.166029 0.811335 -0.511199 14 1 0 2.234355 1.327604 -1.476420 15 1 0 3.100360 1.036494 0.022087 16 6 0 2.069774 -0.722266 -0.700328 17 1 0 1.699255 -0.968271 -1.705440 18 1 0 3.075230 -1.161780 -0.651570 19 8 0 -1.780449 -1.093311 0.072996 20 8 0 -1.760753 1.171419 -0.238598 21 6 0 -2.569641 0.084713 0.179891 22 1 0 -3.456905 0.005204 -0.473239 23 1 0 -2.870176 0.224484 1.221926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385515 0.000000 3 C 2.397635 2.732687 0.000000 4 C 1.411580 2.408953 1.386316 0.000000 5 H 1.087134 2.142446 3.379968 2.167003 0.000000 6 H 2.168560 3.378530 2.155279 1.087016 2.492319 7 C 2.805694 2.315481 2.997309 3.093703 3.401860 8 H 3.415672 2.505343 3.748689 3.939729 3.993931 9 C 3.183385 3.009130 2.273256 2.822480 3.960030 10 H 3.982850 3.639492 2.537314 3.494738 4.874410 11 H 3.385851 3.811144 1.088143 2.142272 4.279913 12 H 2.135638 1.089120 3.817213 3.389355 2.449718 13 C 2.866480 2.541817 1.517027 2.488379 3.948916 14 H 3.886068 3.421619 2.174745 3.408413 4.973134 15 H 3.227733 3.093857 2.115907 2.830167 4.232447 16 C 2.537612 1.517499 2.545390 2.949194 3.508321 17 H 3.347550 2.154335 3.166326 3.746532 4.263066 18 H 3.146608 2.149510 3.390988 3.694574 3.999593 19 O 3.019873 2.989248 3.740998 3.386898 3.190471 20 O 3.666235 3.933117 2.858160 3.069474 4.197097 21 C 3.753177 4.028492 3.824206 3.595742 3.959082 22 H 4.794397 4.908757 4.758547 4.670354 4.985960 23 H 3.842196 4.442754 4.159827 3.628210 3.811741 6 7 8 9 10 6 H 0.000000 7 C 3.787648 0.000000 8 H 4.744551 1.081433 0.000000 9 C 3.411229 1.386499 2.218619 0.000000 10 H 4.133811 2.211901 2.696291 1.081472 0.000000 11 H 2.479118 3.711662 4.520428 2.650333 2.670785 12 H 4.264370 2.750496 2.614340 3.775273 4.430510 13 C 3.469562 3.325475 3.668585 2.897830 2.828559 14 H 4.308444 3.708614 3.934138 3.063902 2.591687 15 H 3.711779 4.326363 4.661923 3.936359 3.884583 16 C 4.035577 2.814179 2.792089 3.072669 3.237534 17 H 4.804604 2.613490 2.250615 2.963167 2.938701 18 H 4.762397 3.839610 3.673068 4.170160 4.274737 19 O 3.750292 1.388736 2.109220 2.252656 3.260215 20 O 3.202689 2.266799 3.253604 1.396668 2.111465 21 C 3.649709 2.242181 3.145386 2.243777 3.168972 22 H 4.730483 2.842879 3.514145 2.865301 3.581328 23 H 3.379846 3.096812 4.043861 3.088500 4.049226 11 12 13 14 15 11 H 0.000000 12 H 4.890348 0.000000 13 C 2.234102 3.527451 0.000000 14 H 2.488318 4.331380 1.096747 0.000000 15 H 2.677695 4.021843 1.099120 1.755059 0.000000 16 C 3.515895 2.219884 1.548213 2.198038 2.162689 17 H 4.013829 2.575030 2.193418 2.368507 2.994416 18 H 4.330146 2.529661 2.177046 2.753994 2.299316 19 O 4.377754 3.223749 4.420819 4.937628 5.325500 20 O 2.911303 4.672777 3.952669 4.185390 4.869967 21 C 4.119509 4.491159 4.840678 5.231303 5.751495 22 H 4.967569 5.266016 5.680552 5.928369 6.656322 23 H 4.404034 4.900545 5.358310 5.878281 6.143799 16 17 18 19 20 16 C 0.000000 17 H 1.099115 0.000000 18 H 1.098404 1.743960 0.000000 19 O 3.944607 3.909835 4.909919 0.000000 20 O 4.297927 4.324530 5.385267 2.286149 0.000000 21 C 4.790634 4.784007 5.840346 1.421967 1.417873 22 H 5.578975 5.389987 6.637955 2.077405 2.071724 23 H 5.384655 5.556243 6.385889 2.060128 2.064130 21 22 23 21 C 0.000000 22 H 1.104597 0.000000 23 H 1.093478 1.807185 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 -0.874004 0.839005 1.389951 2 6 0 -1.197194 1.374873 0.153809 3 6 0 -1.001920 -1.339900 0.397648 4 6 0 -0.724785 -0.559569 1.509471 5 1 0 -0.501106 1.489970 2.176750 6 1 0 -0.199505 -0.976878 2.364771 7 6 0 0.764382 0.714536 -0.884278 8 1 0 0.501050 1.388381 -1.688073 9 6 0 0.740812 -0.671674 -0.900063 10 1 0 0.409419 -1.306258 -1.710657 11 1 0 -0.771154 -2.403073 0.419210 12 1 0 -1.161241 2.455676 0.024366 13 6 0 -2.123548 -0.893831 -0.521234 14 1 0 -2.160545 -1.497758 -1.435978 15 1 0 -3.066449 -1.086243 0.009783 16 6 0 -2.047898 0.617424 -0.848877 17 1 0 -1.657736 0.776848 -1.863968 18 1 0 -3.061271 1.040939 -0.863098 19 8 0 1.776348 1.128889 -0.028228 20 8 0 1.801030 -1.154865 -0.129903 21 6 0 2.581921 -0.019576 0.204303 22 1 0 3.482993 0.015948 -0.433617 23 1 0 2.859925 -0.057466 1.261173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696093 1.0037882 0.9317057 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.3824136846 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003214 -0.002756 -0.002184 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.489354084 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 0.000195562 0.000312664 0.000135608 2 6 0.000429621 0.001342446 0.000672459 3 6 -0.000639487 -0.001325316 0.000541525 4 6 0.000034418 -0.000418171 -0.001082792 5 1 0.000060979 0.000035887 0.000026785 6 1 0.000159623 -0.000007535 0.000079111 7 6 0.000418410 0.001056948 -0.000978765 8 1 0.000737721 0.000137048 0.000180184 9 6 0.000918409 -0.000468671 0.000821141 10 1 -0.000921204 0.000082342 -0.000256063 11 1 0.000564745 0.000152799 0.000416436 12 1 -0.000713296 0.000066992 -0.000250439 13 6 0.000552698 0.000526334 0.001573089 14 1 -0.000854382 -0.000483798 -0.000162605 15 1 0.000488284 0.000946589 -0.000889528 16 6 -0.001363284 -0.000963245 -0.000932844 17 1 0.000507390 -0.001038435 -0.000611920 18 1 0.000086069 0.000412413 0.000877364 19 8 -0.001096327 -0.000194556 -0.000268863 20 8 0.000506101 0.000660667 -0.000240854 21 6 -0.000151619 -0.000728520 0.000303281 22 1 0.000007487 -0.000203721 0.000043540 23 1 0.000072081 0.000098839 0.000004149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001573089 RMS 0.000638022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000825139 RMS 0.000277057 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00106 0.00274 0.00441 0.00512 Eigenvalues --- 0.01346 0.01451 0.01505 0.01606 0.02306 Eigenvalues --- 0.02378 0.02530 0.02842 0.03220 0.03509 Eigenvalues --- 0.03597 0.04073 0.04364 0.04640 0.05182 Eigenvalues --- 0.05184 0.05469 0.07193 0.07200 0.07504 Eigenvalues --- 0.07548 0.07945 0.08533 0.09167 0.09441 Eigenvalues --- 0.09620 0.10142 0.10668 0.10960 0.11797 Eigenvalues --- 0.11859 0.12602 0.14485 0.18311 0.18960 Eigenvalues --- 0.23062 0.25468 0.25621 0.25751 0.28549 Eigenvalues --- 0.29118 0.29878 0.30401 0.31495 0.31895 Eigenvalues --- 0.31937 0.32751 0.33964 0.35269 0.35270 Eigenvalues --- 0.35970 0.36064 0.37308 0.38792 0.39091 Eigenvalues --- 0.41416 0.41516 0.43828 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.56267 -0.56045 0.17476 -0.17399 -0.15830 D63 R13 D3 D56 D33 1 0.15416 0.12331 0.12040 -0.11504 -0.11439 RFO step: Lambda0=2.088825576D-07 Lambda=-1.37947901D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06299048 RMS(Int)= 0.00218627 Iteration 2 RMS(Cart)= 0.00279527 RMS(Int)= 0.00050309 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00050308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61824 -0.00030 0.00000 -0.00524 -0.00514 2.61311 R2 2.66750 -0.00071 0.00000 -0.00404 -0.00392 2.66358 R3 2.05439 -0.00002 0.00000 -0.00010 -0.00010 2.05428 R4 4.37562 -0.00022 0.00000 -0.01361 -0.01361 4.36201 R5 2.05814 -0.00002 0.00000 0.00014 0.00014 2.05828 R6 2.86766 -0.00061 0.00000 -0.00477 -0.00469 2.86297 R7 2.61976 -0.00083 0.00000 -0.00800 -0.00798 2.61177 R8 4.29583 -0.00010 0.00000 0.02663 0.02655 4.32239 R9 2.05629 0.00001 0.00000 0.00097 0.00097 2.05726 R10 2.86677 -0.00030 0.00000 -0.00208 -0.00214 2.86463 R11 2.05416 -0.00002 0.00000 -0.00004 -0.00004 2.05413 R12 2.04361 -0.00003 0.00000 -0.00078 -0.00078 2.04284 R13 2.62010 -0.00060 0.00000 -0.00519 -0.00592 2.61419 R14 2.62433 0.00066 0.00000 0.00897 0.00868 2.63301 R15 2.04369 -0.00006 0.00000 -0.00013 -0.00013 2.04355 R16 2.63932 -0.00001 0.00000 -0.00610 -0.00619 2.63313 R17 2.07255 -0.00014 0.00000 0.00094 0.00094 2.07349 R18 2.07704 0.00018 0.00000 0.00033 0.00033 2.07737 R19 2.92570 0.00058 0.00000 0.01339 0.01340 2.93910 R20 2.07703 0.00062 0.00000 0.00236 0.00236 2.07939 R21 2.07568 -0.00005 0.00000 0.00047 0.00047 2.07615 R22 2.68713 -0.00052 0.00000 -0.00720 -0.00681 2.68032 R23 2.67939 0.00059 0.00000 0.01104 0.01159 2.69098 R24 2.08739 -0.00002 0.00000 -0.00048 -0.00048 2.08691 R25 2.06637 0.00000 0.00000 0.00032 0.00032 2.06670 A1 2.07533 -0.00019 0.00000 -0.00378 -0.00433 2.07100 A2 2.08763 0.00015 0.00000 0.00326 0.00356 2.09119 A3 2.08948 0.00004 0.00000 0.00234 0.00253 2.09201 A4 1.66301 0.00035 0.00000 0.02774 0.02762 1.69063 A5 2.07390 -0.00008 0.00000 -0.00218 -0.00191 2.07199 A6 2.12613 0.00042 0.00000 0.00436 0.00385 2.12998 A7 1.77395 -0.00012 0.00000 -0.02433 -0.02377 1.75018 A8 1.60714 -0.00040 0.00000 -0.00510 -0.00577 1.60137 A9 2.02117 -0.00028 0.00000 -0.00196 -0.00170 2.01948 A10 1.71036 0.00033 0.00000 -0.00239 -0.00230 1.70807 A11 2.08481 -0.00006 0.00000 -0.00727 -0.00729 2.07752 A12 2.05791 0.00019 0.00000 0.02311 0.02274 2.08065 A13 1.70716 0.00003 0.00000 0.01889 0.01935 1.72651 A14 1.70581 -0.00026 0.00000 -0.02484 -0.02547 1.68033 A15 2.04440 -0.00017 0.00000 -0.01218 -0.01166 2.03274 A16 2.05857 0.00020 0.00000 0.00575 0.00515 2.06372 A17 2.09217 -0.00013 0.00000 -0.00097 -0.00070 2.09147 A18 2.10778 -0.00006 0.00000 -0.00432 -0.00405 2.10373 A19 1.52002 -0.00013 0.00000 0.00508 0.00574 1.52575 A20 1.85025 0.00006 0.00000 0.01246 0.01080 1.86105 A21 1.82955 -0.00003 0.00000 -0.01464 -0.01361 1.81593 A22 2.22733 0.00017 0.00000 -0.00274 -0.00266 2.22467 A23 2.03722 -0.00008 0.00000 -0.00504 -0.00489 2.03232 A24 1.89411 -0.00004 0.00000 0.00474 0.00455 1.89866 A25 1.87593 -0.00017 0.00000 -0.00228 -0.00413 1.87180 A26 1.59128 0.00021 0.00000 -0.01765 -0.01689 1.57438 A27 1.73703 0.00009 0.00000 0.02063 0.02170 1.75873 A28 2.21479 0.00005 0.00000 0.00218 0.00225 2.21704 A29 1.90361 0.00013 0.00000 0.00184 0.00164 1.90525 A30 2.02965 -0.00027 0.00000 -0.00278 -0.00259 2.02706 A31 1.94789 0.00001 0.00000 -0.01268 -0.01200 1.93589 A32 1.86519 0.00014 0.00000 0.01091 0.01138 1.87657 A33 1.95960 -0.00021 0.00000 0.00773 0.00537 1.96496 A34 1.85211 -0.00016 0.00000 -0.00856 -0.00880 1.84331 A35 1.94191 -0.00008 0.00000 -0.01112 -0.01054 1.93137 A36 1.89130 0.00033 0.00000 0.01477 0.01536 1.90665 A37 1.95496 -0.00035 0.00000 0.00487 0.00305 1.95801 A38 1.91648 -0.00013 0.00000 -0.00207 -0.00151 1.91496 A39 1.91059 0.00011 0.00000 -0.00735 -0.00689 1.90371 A40 1.93305 0.00068 0.00000 0.01207 0.01233 1.94537 A41 1.91137 -0.00022 0.00000 -0.00906 -0.00824 1.90313 A42 1.83342 -0.00007 0.00000 0.00099 0.00073 1.83414 A43 1.84694 0.00009 0.00000 0.00563 0.00449 1.85143 A44 1.84527 -0.00002 0.00000 0.00188 0.00123 1.84650 A45 1.87144 -0.00014 0.00000 0.00179 0.00163 1.87307 A46 1.91955 -0.00014 0.00000 -0.00382 -0.00367 1.91588 A47 1.90717 0.00011 0.00000 0.00812 0.00805 1.91522 A48 1.91654 0.00017 0.00000 0.00204 0.00226 1.91880 A49 1.91781 -0.00003 0.00000 -0.00807 -0.00821 1.90960 A50 1.93040 0.00003 0.00000 0.00000 -0.00001 1.93039 D1 -1.12142 0.00014 0.00000 -0.00638 -0.00569 -1.12711 D2 -2.97827 0.00009 0.00000 0.00599 0.00605 -2.97221 D3 0.54987 -0.00004 0.00000 0.00580 0.00573 0.55559 D4 1.75569 0.00015 0.00000 0.00165 0.00220 1.75789 D5 -0.10116 0.00009 0.00000 0.01401 0.01395 -0.08721 D6 -2.85621 -0.00003 0.00000 0.01382 0.01362 -2.84259 D7 -0.07711 0.00006 0.00000 0.02832 0.02850 -0.04861 D8 2.82956 0.00010 0.00000 0.02990 0.02984 2.85940 D9 -2.95394 0.00004 0.00000 0.02015 0.02044 -2.93349 D10 -0.04726 0.00008 0.00000 0.02173 0.02178 -0.02548 D11 -2.90007 -0.00011 0.00000 -0.07990 -0.07998 -2.98006 D12 1.14199 -0.00026 0.00000 -0.08069 -0.08095 1.06104 D13 -0.85990 -0.00023 0.00000 -0.08488 -0.08457 -0.94448 D14 -0.79011 -0.00012 0.00000 -0.07960 -0.07969 -0.86981 D15 -3.03123 -0.00027 0.00000 -0.08040 -0.08066 -3.11189 D16 1.25006 -0.00024 0.00000 -0.08459 -0.08428 1.16577 D17 1.24995 -0.00052 0.00000 -0.08643 -0.08599 1.16396 D18 -0.99117 -0.00067 0.00000 -0.08723 -0.08695 -1.07813 D19 -2.99307 -0.00064 0.00000 -0.09142 -0.09058 -3.08365 D20 -0.30025 0.00009 0.00000 -0.07967 -0.07989 -0.38014 D21 -2.45564 -0.00044 0.00000 -0.09710 -0.09684 -2.55248 D22 1.82332 -0.00034 0.00000 -0.09301 -0.09304 1.73028 D23 1.40192 0.00031 0.00000 -0.04956 -0.05034 1.35158 D24 -0.75347 -0.00022 0.00000 -0.06699 -0.06729 -0.82076 D25 -2.75770 -0.00013 0.00000 -0.06290 -0.06349 -2.82119 D26 -3.06622 -0.00007 0.00000 -0.07975 -0.08012 3.13685 D27 1.06158 -0.00060 0.00000 -0.09718 -0.09707 0.96451 D28 -0.94265 -0.00050 0.00000 -0.09310 -0.09327 -1.03591 D29 1.19171 -0.00011 0.00000 -0.01319 -0.01397 1.17774 D30 -1.71277 -0.00014 0.00000 -0.01527 -0.01580 -1.72857 D31 3.00175 0.00011 0.00000 0.00563 0.00539 3.00714 D32 0.09727 0.00008 0.00000 0.00355 0.00356 0.10083 D33 -0.60934 -0.00005 0.00000 0.01087 0.01116 -0.59817 D34 2.76937 -0.00008 0.00000 0.00879 0.00934 2.77871 D35 -0.85883 -0.00002 0.00000 -0.07466 -0.07455 -0.93337 D36 -3.11900 -0.00012 0.00000 -0.06887 -0.06886 3.09532 D37 1.12366 0.00010 0.00000 -0.06477 -0.06499 1.05867 D38 -2.97698 -0.00004 0.00000 -0.07120 -0.07124 -3.04823 D39 1.04603 -0.00014 0.00000 -0.06542 -0.06556 0.98047 D40 -0.99450 0.00008 0.00000 -0.06131 -0.06168 -1.05618 D41 1.23106 0.00019 0.00000 -0.05720 -0.05747 1.17359 D42 -1.02912 0.00009 0.00000 -0.05142 -0.05179 -1.08090 D43 -3.06964 0.00031 0.00000 -0.04731 -0.04791 -3.11755 D44 2.99890 -0.00029 0.00000 -0.10779 -0.10833 2.89058 D45 -1.26666 -0.00039 0.00000 -0.11834 -0.11860 -1.38525 D46 0.80475 -0.00002 0.00000 -0.08899 -0.08912 0.71564 D47 1.19518 -0.00057 0.00000 -0.09682 -0.09642 1.09876 D48 -3.07038 -0.00067 0.00000 -0.10737 -0.10669 3.10612 D49 -0.99896 -0.00030 0.00000 -0.07802 -0.07721 -1.07617 D50 -0.60129 -0.00042 0.00000 -0.10163 -0.10183 -0.70313 D51 1.41633 -0.00052 0.00000 -0.11219 -0.11210 1.30423 D52 -2.79544 -0.00015 0.00000 -0.08284 -0.08262 -2.87806 D53 -0.16459 0.00019 0.00000 0.08881 0.08879 -0.07580 D54 1.67267 0.00037 0.00000 0.06402 0.06352 1.73619 D55 -2.03215 0.00011 0.00000 0.06545 0.06512 -1.96703 D56 -1.89046 0.00025 0.00000 0.07292 0.07335 -1.81711 D57 -0.05320 0.00042 0.00000 0.04813 0.04808 -0.00511 D58 2.52517 0.00016 0.00000 0.04956 0.04968 2.57485 D59 1.79265 0.00017 0.00000 0.08012 0.08041 1.87307 D60 -2.65327 0.00034 0.00000 0.05533 0.05515 -2.59812 D61 -0.07491 0.00009 0.00000 0.05677 0.05675 -0.01816 D62 2.22663 -0.00001 0.00000 -0.05300 -0.05443 2.17220 D63 -2.41121 -0.00019 0.00000 -0.05632 -0.05633 -2.46755 D64 0.25563 -0.00004 0.00000 -0.06226 -0.06215 0.19348 D65 -2.09869 0.00011 0.00000 -0.03300 -0.03177 -2.13046 D66 -0.13777 0.00001 0.00000 -0.02579 -0.02605 -0.16382 D67 2.50745 -0.00012 0.00000 -0.02293 -0.02308 2.48437 D68 -0.33575 0.00000 0.00000 0.11340 0.11330 -0.22246 D69 1.81029 0.00008 0.00000 0.12299 0.12264 1.93294 D70 -2.45887 0.00025 0.00000 0.12576 0.12567 -2.33320 D71 -2.53316 0.00022 0.00000 0.13303 0.13328 -2.39988 D72 -0.38711 0.00029 0.00000 0.14262 0.14263 -0.24449 D73 1.62691 0.00046 0.00000 0.14539 0.14565 1.77256 D74 1.72023 0.00026 0.00000 0.14083 0.14081 1.86103 D75 -2.41691 0.00033 0.00000 0.15041 0.15015 -2.26676 D76 -0.40289 0.00050 0.00000 0.15319 0.15318 -0.24971 D77 -0.34028 0.00011 0.00000 0.04733 0.04693 -0.29335 D78 1.74292 0.00015 0.00000 0.04870 0.04855 1.79147 D79 -2.41815 0.00017 0.00000 0.05148 0.05137 -2.36678 D80 0.29414 -0.00003 0.00000 -0.01267 -0.01239 0.28175 D81 -1.79099 0.00012 0.00000 -0.01027 -0.01021 -1.80120 D82 2.36514 -0.00001 0.00000 -0.00635 -0.00635 2.35879 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.258596 0.001800 NO RMS Displacement 0.063113 0.001200 NO Predicted change in Energy=-1.026602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818543 -0.700712 1.536290 2 6 0 1.147635 -1.360924 0.366698 3 6 0 1.067375 1.365190 0.348577 4 6 0 0.747090 0.706896 1.520858 5 1 0 0.392104 -1.255258 2.368379 6 1 0 0.244815 1.231733 2.329455 7 6 0 -0.720341 -0.737070 -0.837301 8 1 0 -0.405149 -1.438944 -1.596668 9 6 0 -0.702193 0.644335 -0.908710 10 1 0 -0.363754 1.249117 -1.738847 11 1 0 0.896189 2.438204 0.281456 12 1 0 1.048137 -2.445008 0.331919 13 6 0 2.149839 0.796374 -0.547334 14 1 0 2.121834 1.262745 -1.540138 15 1 0 3.120012 1.079376 -0.114756 16 6 0 2.073895 -0.752513 -0.666337 17 1 0 1.761511 -1.064016 -1.674398 18 1 0 3.081096 -1.171776 -0.536715 19 8 0 -1.787952 -1.130800 -0.033221 20 8 0 -1.769573 1.154448 -0.172484 21 6 0 -2.574463 0.031483 0.172330 22 1 0 -3.468932 -0.003547 -0.474410 23 1 0 -2.863103 0.100645 1.224933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382797 0.000000 3 C 2.395941 2.727355 0.000000 4 C 1.409505 2.401750 1.382092 0.000000 5 H 1.087080 2.142130 3.376735 2.166645 0.000000 6 H 2.166245 3.374814 2.149022 1.086997 2.491652 7 C 2.829032 2.308277 3.003620 3.130384 3.432555 8 H 3.443521 2.504402 3.716917 3.956166 4.048573 9 C 3.178021 3.011576 2.287308 2.829688 3.942746 10 H 3.990763 3.678306 2.533564 3.486210 4.869550 11 H 3.381336 3.808394 1.088655 2.134426 4.272120 12 H 2.132086 1.089197 3.810284 3.382116 2.448071 13 C 2.890519 2.548293 1.515895 2.500626 3.974947 14 H 3.875325 3.386550 2.165554 3.401263 4.960726 15 H 3.345358 3.174449 2.123601 2.905982 4.365541 16 C 2.535776 1.515019 2.554956 2.945184 3.505805 17 H 3.365962 2.151992 3.236556 3.791417 4.272691 18 H 3.104576 2.142475 3.357828 3.634639 3.959446 19 O 3.072809 2.971626 3.811644 3.495529 3.245892 20 O 3.613845 3.889462 2.892091 3.066154 4.115278 21 C 3.729476 3.978767 3.882374 3.647934 3.908817 22 H 4.786586 4.884939 4.809245 4.718121 4.955384 23 H 3.780693 4.354168 4.220869 3.672683 3.707063 6 7 8 9 10 6 H 0.000000 7 C 3.851760 0.000000 8 H 4.792641 1.081023 0.000000 9 C 3.424555 1.383368 2.213949 0.000000 10 H 4.113605 2.210176 2.692137 1.081402 0.000000 11 H 2.464582 3.734588 4.500345 2.681285 2.661392 12 H 4.260739 2.722434 2.616038 3.761231 4.464087 13 C 3.477725 3.267026 3.553267 2.878853 2.818303 14 H 4.300920 3.545588 3.699725 2.959098 2.493556 15 H 3.776789 4.309275 4.578729 3.927961 3.847481 16 C 4.032064 2.799503 2.735391 3.117145 3.331507 17 H 4.858155 2.639547 2.200233 3.094281 3.141893 18 H 4.694281 3.838000 3.653598 4.213065 4.378680 19 O 3.911002 1.393328 2.109849 2.257533 3.255995 20 O 3.213009 2.262899 3.258164 1.393393 2.106842 21 C 3.747282 2.246730 3.161871 2.247138 3.165827 22 H 4.814509 2.867839 3.564631 2.874580 3.579120 23 H 3.486902 3.089661 4.046394 3.085054 4.043479 11 12 13 14 15 11 H 0.000000 12 H 4.885837 0.000000 13 C 2.225790 3.534599 0.000000 14 H 2.490404 4.290089 1.097245 0.000000 15 H 2.636055 4.112599 1.099295 1.749771 0.000000 16 C 3.530720 2.216582 1.555307 2.197065 2.180463 17 H 4.103619 2.537982 2.209553 2.358321 2.978614 18 H 4.298277 2.551189 2.177376 2.802488 2.290688 19 O 4.476765 3.147042 4.414126 4.825586 5.383273 20 O 2.993388 4.598913 3.953545 4.126167 4.890501 21 C 4.224883 4.391094 4.839628 5.148180 5.797201 22 H 5.058435 5.197578 5.675895 5.830604 6.687021 23 H 4.526213 4.751382 5.362328 5.817705 6.208892 16 17 18 19 20 16 C 0.000000 17 H 1.100366 0.000000 18 H 1.098652 1.745635 0.000000 19 O 3.931640 3.911088 4.895182 0.000000 20 O 4.318870 4.432367 5.391936 2.289562 0.000000 21 C 4.788031 4.838511 5.825455 1.418363 1.424007 22 H 5.596492 5.470110 6.653684 2.071483 2.078446 23 H 5.355253 5.581184 6.328978 2.062852 2.063754 21 22 23 21 C 0.000000 22 H 1.104344 0.000000 23 H 1.093650 1.807111 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 -0.851736 0.735884 1.455360 2 6 0 -1.146600 1.366374 0.260510 3 6 0 -1.058893 -1.359096 0.311388 4 6 0 -0.776265 -0.671440 1.476475 5 1 0 -0.452342 1.311899 2.286284 6 1 0 -0.297610 -1.174804 2.312582 7 6 0 0.758887 0.719568 -0.870376 8 1 0 0.465271 1.401728 -1.655906 9 6 0 0.746443 -0.663217 -0.908568 10 1 0 0.435076 -1.289117 -1.733632 11 1 0 -0.883007 -2.432857 0.275727 12 1 0 -1.048841 2.449613 0.202334 13 6 0 -2.114907 -0.815795 -0.630734 14 1 0 -2.055382 -1.306077 -1.610544 15 1 0 -3.097127 -1.091381 -0.221166 16 6 0 -2.039299 0.729981 -0.785134 17 1 0 -1.697040 1.017903 -1.790502 18 1 0 -3.051054 1.148960 -0.696560 19 8 0 1.800416 1.136242 -0.043961 20 8 0 1.792112 -1.151766 -0.127902 21 6 0 2.583229 -0.018108 0.213787 22 1 0 3.496957 0.004124 -0.406036 23 1 0 2.839733 -0.060704 1.276077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9557280 1.0007233 0.9303103 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6047139317 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999529 -0.029946 0.002272 0.006238 Ang= -3.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.490122808 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027037 -0.000482470 0.000042587 2 6 -0.000296881 -0.001712230 -0.001237272 3 6 0.000717528 0.001152703 -0.000914763 4 6 -0.000123213 0.000480884 0.001297231 5 1 0.000003091 -0.000025194 0.000001318 6 1 -0.000066762 0.000073266 -0.000021087 7 6 -0.002552746 -0.000715448 0.000642447 8 1 -0.000181374 -0.000045903 -0.000035067 9 6 0.001057524 0.000807758 0.000390699 10 1 0.000363395 -0.000002094 -0.000019488 11 1 0.000062894 -0.000003664 -0.000174407 12 1 -0.000060649 -0.000050141 -0.000090561 13 6 -0.000795997 -0.000300580 -0.001262872 14 1 -0.000470434 0.000256630 -0.000000496 15 1 -0.000112552 -0.000343951 -0.000119695 16 6 0.001067684 0.000354178 0.001014134 17 1 0.000941700 0.000665375 0.000432578 18 1 -0.000134939 -0.000154791 0.000462398 19 8 0.002230034 -0.000704425 -0.000171050 20 8 -0.001927190 -0.001622748 0.000214319 21 6 0.000394549 0.002247075 -0.000523040 22 1 -0.000065056 0.000425845 0.000057912 23 1 -0.000023569 -0.000300075 0.000014172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002552746 RMS 0.000793602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001640732 RMS 0.000360854 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00117 0.00279 0.00449 0.00512 Eigenvalues --- 0.01347 0.01451 0.01505 0.01609 0.02307 Eigenvalues --- 0.02383 0.02536 0.02844 0.03221 0.03512 Eigenvalues --- 0.03617 0.04080 0.04365 0.04646 0.05186 Eigenvalues --- 0.05187 0.05472 0.07203 0.07224 0.07508 Eigenvalues --- 0.07551 0.07946 0.08543 0.09210 0.09462 Eigenvalues --- 0.09646 0.10155 0.10676 0.10967 0.11808 Eigenvalues --- 0.11869 0.12633 0.14532 0.18477 0.18990 Eigenvalues --- 0.23139 0.25519 0.25770 0.25813 0.28636 Eigenvalues --- 0.29236 0.29885 0.30412 0.31509 0.31907 Eigenvalues --- 0.31980 0.32751 0.33970 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37364 0.38792 0.39101 Eigenvalues --- 0.41494 0.41593 0.43860 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.56216 -0.56136 0.17513 -0.17375 -0.15766 D63 R13 D3 D33 D20 1 0.15428 0.12364 0.11983 -0.11528 -0.11482 RFO step: Lambda0=1.797931019D-07 Lambda=-5.99053450D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03599461 RMS(Int)= 0.00094637 Iteration 2 RMS(Cart)= 0.00116035 RMS(Int)= 0.00027924 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00027924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61311 0.00056 0.00000 -0.00005 -0.00010 2.61301 R2 2.66358 0.00104 0.00000 0.00402 0.00398 2.66756 R3 2.05428 0.00001 0.00000 0.00000 0.00000 2.05428 R4 4.36201 0.00053 0.00000 0.01491 0.01490 4.37691 R5 2.05828 0.00006 0.00000 -0.00023 -0.00023 2.05806 R6 2.86297 0.00044 0.00000 -0.00221 -0.00221 2.86076 R7 2.61177 0.00110 0.00000 0.00172 0.00173 2.61350 R8 4.32239 -0.00011 0.00000 0.00194 0.00191 4.32430 R9 2.05726 0.00000 0.00000 0.00030 0.00030 2.05756 R10 2.86463 -0.00005 0.00000 -0.00253 -0.00247 2.86216 R11 2.05413 0.00005 0.00000 0.00020 0.00020 2.05433 R12 2.04284 0.00000 0.00000 0.00023 0.00023 2.04307 R13 2.61419 0.00064 0.00000 -0.00107 -0.00128 2.61291 R14 2.63301 -0.00144 0.00000 -0.00757 -0.00762 2.62539 R15 2.04355 0.00013 0.00000 0.00012 0.00012 2.04367 R16 2.63313 0.00047 0.00000 0.00457 0.00452 2.63766 R17 2.07349 0.00012 0.00000 0.00085 0.00085 2.07435 R18 2.07737 -0.00023 0.00000 -0.00082 -0.00082 2.07655 R19 2.93910 -0.00009 0.00000 0.00442 0.00452 2.94363 R20 2.07939 -0.00085 0.00000 -0.00278 -0.00278 2.07661 R21 2.07615 -0.00001 0.00000 -0.00010 -0.00010 2.07605 R22 2.68032 0.00134 0.00000 0.01136 0.01148 2.69179 R23 2.69098 -0.00164 0.00000 -0.01318 -0.01305 2.67794 R24 2.08691 0.00001 0.00000 0.00011 0.00011 2.08702 R25 2.06670 0.00000 0.00000 0.00015 0.00015 2.06685 A1 2.07100 0.00025 0.00000 0.00141 0.00105 2.07205 A2 2.09119 -0.00013 0.00000 0.00211 0.00228 2.09347 A3 2.09201 -0.00010 0.00000 -0.00293 -0.00273 2.08928 A4 1.69063 -0.00041 0.00000 -0.00235 -0.00200 1.68863 A5 2.07199 0.00018 0.00000 0.00407 0.00404 2.07603 A6 2.12998 -0.00060 0.00000 -0.01195 -0.01244 2.11755 A7 1.75018 0.00004 0.00000 -0.00669 -0.00669 1.74349 A8 1.60137 0.00055 0.00000 0.02226 0.02193 1.62329 A9 2.01948 0.00035 0.00000 0.00275 0.00319 2.02266 A10 1.70807 -0.00032 0.00000 0.00085 0.00119 1.70926 A11 2.07752 0.00011 0.00000 0.00087 0.00087 2.07839 A12 2.08065 -0.00020 0.00000 0.01101 0.01051 2.09116 A13 1.72651 0.00005 0.00000 0.00317 0.00312 1.72963 A14 1.68033 0.00026 0.00000 -0.01661 -0.01688 1.66345 A15 2.03274 0.00010 0.00000 -0.00624 -0.00584 2.02690 A16 2.06372 -0.00025 0.00000 0.00225 0.00193 2.06565 A17 2.09147 0.00018 0.00000 -0.00040 -0.00023 2.09124 A18 2.10373 0.00004 0.00000 -0.00351 -0.00336 2.10037 A19 1.52575 0.00003 0.00000 0.00409 0.00420 1.52995 A20 1.86105 -0.00014 0.00000 0.00035 0.00012 1.86117 A21 1.81593 -0.00006 0.00000 -0.01592 -0.01577 1.80016 A22 2.22467 -0.00019 0.00000 -0.00189 -0.00211 2.22255 A23 2.03232 0.00001 0.00000 0.00211 0.00216 2.03449 A24 1.89866 0.00025 0.00000 0.00483 0.00495 1.90361 A25 1.87180 0.00039 0.00000 0.00290 0.00268 1.87448 A26 1.57438 -0.00027 0.00000 -0.01323 -0.01315 1.56123 A27 1.75873 0.00022 0.00000 0.01711 0.01729 1.77602 A28 2.21704 -0.00011 0.00000 0.00171 0.00152 2.21856 A29 1.90525 -0.00034 0.00000 -0.00466 -0.00460 1.90065 A30 2.02706 0.00030 0.00000 0.00072 0.00083 2.02789 A31 1.93589 -0.00010 0.00000 -0.00779 -0.00717 1.92872 A32 1.87657 -0.00024 0.00000 0.00203 0.00240 1.87897 A33 1.96496 0.00031 0.00000 0.00555 0.00394 1.96890 A34 1.84331 0.00017 0.00000 -0.00184 -0.00209 1.84122 A35 1.93137 0.00010 0.00000 0.00224 0.00269 1.93406 A36 1.90665 -0.00027 0.00000 -0.00058 -0.00008 1.90657 A37 1.95801 0.00043 0.00000 0.00975 0.00810 1.96611 A38 1.91496 0.00026 0.00000 0.00480 0.00526 1.92022 A39 1.90371 -0.00025 0.00000 -0.01029 -0.00971 1.89400 A40 1.94537 -0.00084 0.00000 -0.00738 -0.00689 1.93848 A41 1.90313 0.00034 0.00000 0.00179 0.00229 1.90542 A42 1.83414 0.00004 0.00000 0.00047 0.00022 1.83437 A43 1.85143 -0.00025 0.00000 -0.00433 -0.00451 1.84692 A44 1.84650 0.00010 0.00000 0.00390 0.00375 1.85025 A45 1.87307 0.00023 0.00000 0.00016 0.00022 1.87330 A46 1.91588 0.00029 0.00000 0.00197 0.00196 1.91783 A47 1.91522 -0.00026 0.00000 -0.00776 -0.00777 1.90745 A48 1.91880 -0.00033 0.00000 -0.00075 -0.00077 1.91802 A49 1.90960 0.00014 0.00000 0.00743 0.00742 1.91702 A50 1.93039 -0.00006 0.00000 -0.00102 -0.00102 1.92936 D1 -1.12711 -0.00019 0.00000 -0.01126 -0.01119 -1.13830 D2 -2.97221 -0.00004 0.00000 -0.00313 -0.00324 -2.97545 D3 0.55559 0.00009 0.00000 0.01154 0.01122 0.56681 D4 1.75789 -0.00012 0.00000 -0.00913 -0.00897 1.74892 D5 -0.08721 0.00003 0.00000 -0.00099 -0.00103 -0.08823 D6 -2.84259 0.00016 0.00000 0.01368 0.01344 -2.82915 D7 -0.04861 0.00015 0.00000 0.02534 0.02531 -0.02329 D8 2.85940 0.00001 0.00000 0.01704 0.01711 2.87651 D9 -2.93349 0.00008 0.00000 0.02244 0.02235 -2.91114 D10 -0.02548 -0.00005 0.00000 0.01414 0.01415 -0.01133 D11 -2.98006 -0.00009 0.00000 -0.01934 -0.01940 -2.99946 D12 1.06104 0.00013 0.00000 -0.01882 -0.01865 1.04239 D13 -0.94448 -0.00007 0.00000 -0.01730 -0.01728 -0.96176 D14 -0.86981 0.00000 0.00000 -0.01742 -0.01739 -0.88719 D15 -3.11189 0.00022 0.00000 -0.01689 -0.01663 -3.12852 D16 1.16577 0.00002 0.00000 -0.01537 -0.01527 1.15051 D17 1.16396 0.00048 0.00000 -0.01058 -0.01021 1.15375 D18 -1.07813 0.00070 0.00000 -0.01006 -0.00945 -1.08758 D19 -3.08365 0.00050 0.00000 -0.00854 -0.00809 -3.09174 D20 -0.38014 -0.00058 0.00000 -0.07917 -0.07909 -0.45923 D21 -2.55248 0.00000 0.00000 -0.08013 -0.07991 -2.63239 D22 1.73028 -0.00005 0.00000 -0.07762 -0.07764 1.65264 D23 1.35158 -0.00080 0.00000 -0.06931 -0.06938 1.28220 D24 -0.82076 -0.00021 0.00000 -0.07028 -0.07020 -0.89097 D25 -2.82119 -0.00026 0.00000 -0.06777 -0.06793 -2.88912 D26 3.13685 -0.00043 0.00000 -0.06530 -0.06535 3.07150 D27 0.96451 0.00016 0.00000 -0.06627 -0.06617 0.89834 D28 -1.03591 0.00011 0.00000 -0.06376 -0.06390 -1.09982 D29 1.17774 -0.00004 0.00000 -0.01283 -0.01283 1.16491 D30 -1.72857 0.00008 0.00000 -0.00490 -0.00502 -1.73359 D31 3.00714 -0.00013 0.00000 -0.00832 -0.00816 2.99898 D32 0.10083 -0.00002 0.00000 -0.00039 -0.00035 0.10048 D33 -0.59817 -0.00010 0.00000 0.00333 0.00365 -0.59452 D34 2.77871 0.00002 0.00000 0.01126 0.01146 2.79016 D35 -0.93337 -0.00009 0.00000 -0.01595 -0.01609 -0.94947 D36 3.09532 0.00004 0.00000 -0.01320 -0.01314 3.08217 D37 1.05867 -0.00024 0.00000 -0.01280 -0.01276 1.04592 D38 -3.04823 -0.00013 0.00000 -0.01789 -0.01813 -3.06635 D39 0.98047 0.00000 0.00000 -0.01515 -0.01518 0.96529 D40 -1.05618 -0.00028 0.00000 -0.01475 -0.01479 -1.07097 D41 1.17359 -0.00031 0.00000 -0.00817 -0.00879 1.16480 D42 -1.08090 -0.00018 0.00000 -0.00543 -0.00584 -1.08675 D43 -3.11755 -0.00045 0.00000 -0.00503 -0.00545 -3.12300 D44 2.89058 0.00003 0.00000 -0.07268 -0.07278 2.81780 D45 -1.38525 0.00005 0.00000 -0.07782 -0.07768 -1.46293 D46 0.71564 -0.00026 0.00000 -0.07381 -0.07375 0.64189 D47 1.09876 0.00030 0.00000 -0.06637 -0.06641 1.03235 D48 3.10612 0.00031 0.00000 -0.07151 -0.07131 3.03481 D49 -1.07617 0.00001 0.00000 -0.06750 -0.06738 -1.14356 D50 -0.70313 0.00007 0.00000 -0.05962 -0.05972 -0.76285 D51 1.30423 0.00009 0.00000 -0.06476 -0.06462 1.23961 D52 -2.87806 -0.00022 0.00000 -0.06075 -0.06069 -2.93875 D53 -0.07580 -0.00006 0.00000 0.02140 0.02143 -0.05437 D54 1.73619 -0.00015 0.00000 0.00687 0.00672 1.74292 D55 -1.96703 -0.00035 0.00000 0.00247 0.00236 -1.96467 D56 -1.81711 0.00009 0.00000 0.01648 0.01665 -1.80046 D57 -0.00511 0.00000 0.00000 0.00195 0.00194 -0.00317 D58 2.57485 -0.00020 0.00000 -0.00245 -0.00242 2.57243 D59 1.87307 -0.00008 0.00000 0.00546 0.00560 1.87866 D60 -2.59812 -0.00017 0.00000 -0.00907 -0.00911 -2.60723 D61 -0.01816 -0.00037 0.00000 -0.01347 -0.01347 -0.03163 D62 2.17220 0.00007 0.00000 0.00413 0.00399 2.17619 D63 -2.46755 0.00009 0.00000 0.00123 0.00128 -2.46627 D64 0.19348 0.00015 0.00000 0.00932 0.00934 0.20282 D65 -2.13046 -0.00021 0.00000 0.00046 0.00058 -2.12988 D66 -0.16382 0.00021 0.00000 0.00987 0.00985 -0.15398 D67 2.48437 -0.00009 0.00000 0.00661 0.00652 2.49089 D68 -0.22246 0.00056 0.00000 0.10207 0.10229 -0.12017 D69 1.93294 0.00058 0.00000 0.11006 0.11000 2.04293 D70 -2.33320 0.00036 0.00000 0.10749 0.10771 -2.22550 D71 -2.39988 0.00037 0.00000 0.10645 0.10672 -2.29316 D72 -0.24449 0.00040 0.00000 0.11444 0.11443 -0.13005 D73 1.77256 0.00018 0.00000 0.11188 0.11214 1.88470 D74 1.86103 0.00028 0.00000 0.10775 0.10776 1.96880 D75 -2.26676 0.00030 0.00000 0.11573 0.11547 -2.15129 D76 -0.24971 0.00008 0.00000 0.11317 0.11318 -0.13654 D77 -0.29335 -0.00012 0.00000 -0.00317 -0.00316 -0.29651 D78 1.79147 -0.00022 0.00000 -0.00287 -0.00286 1.78861 D79 -2.36678 -0.00028 0.00000 -0.00787 -0.00787 -2.37464 D80 0.28175 -0.00012 0.00000 -0.00408 -0.00408 0.27767 D81 -1.80120 -0.00042 0.00000 -0.00613 -0.00613 -1.80733 D82 2.35879 -0.00022 0.00000 -0.00916 -0.00916 2.34963 Item Value Threshold Converged? Maximum Force 0.001641 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.192338 0.001800 NO RMS Displacement 0.035936 0.001200 NO Predicted change in Energy=-3.612849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807375 -0.709460 1.532142 2 6 0 1.136694 -1.369156 0.362383 3 6 0 1.078918 1.363215 0.353206 4 6 0 0.762835 0.701433 1.525741 5 1 0 0.362851 -1.258737 2.358238 6 1 0 0.275473 1.230595 2.340761 7 6 0 -0.725923 -0.718482 -0.850828 8 1 0 -0.407286 -1.404239 -1.623538 9 6 0 -0.706335 0.663348 -0.895579 10 1 0 -0.365545 1.285040 -1.712234 11 1 0 0.920052 2.438699 0.293143 12 1 0 1.021055 -2.451121 0.316911 13 6 0 2.131249 0.791501 -0.574004 14 1 0 2.036013 1.225397 -1.577800 15 1 0 3.113463 1.118028 -0.205037 16 6 0 2.098436 -0.764529 -0.638227 17 1 0 1.855317 -1.113000 -1.651651 18 1 0 3.104851 -1.155321 -0.434934 19 8 0 -1.784043 -1.131757 -0.050999 20 8 0 -1.782085 1.154985 -0.154446 21 6 0 -2.578349 0.029308 0.172659 22 1 0 -3.473811 0.001942 -0.473178 23 1 0 -2.866592 0.072290 1.226847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382746 0.000000 3 C 2.399918 2.732998 0.000000 4 C 1.411611 2.404269 1.383005 0.000000 5 H 1.087079 2.143470 3.377505 2.166865 0.000000 6 H 2.168087 3.378519 2.147903 1.087102 2.490927 7 C 2.833660 2.316161 3.006761 3.143348 3.431531 8 H 3.452018 2.515748 3.711485 3.964971 4.058179 9 C 3.173287 3.018327 2.288320 2.832437 3.927454 10 H 3.984940 3.688565 2.521632 3.478264 4.854905 11 H 3.385073 3.814641 1.088812 2.135909 4.271548 12 H 2.134439 1.089077 3.814948 3.386229 2.453983 13 C 2.905405 2.556248 1.514588 2.507908 3.991085 14 H 3.863283 3.362259 2.159585 3.395215 4.945987 15 H 3.416949 3.227331 2.123941 2.948660 4.448062 16 C 2.525940 1.513850 2.559229 2.935240 3.497900 17 H 3.376028 2.153687 3.279313 3.818574 4.281110 18 H 3.057217 2.134264 3.326950 3.574468 3.915491 19 O 3.065961 2.959383 3.819007 3.511877 3.229505 20 O 3.609160 3.893285 2.913144 3.083075 4.091502 21 C 3.722512 3.974071 3.897115 3.666891 3.884131 22 H 4.780790 4.882093 4.823206 4.736468 4.932160 23 H 3.768603 4.341815 4.242262 3.695659 3.671645 6 7 8 9 10 6 H 0.000000 7 C 3.871425 0.000000 8 H 4.808760 1.081144 0.000000 9 C 3.429230 1.382693 2.212299 0.000000 10 H 4.103734 2.210428 2.691065 1.081463 0.000000 11 H 2.463277 3.739745 4.494849 2.685157 2.646739 12 H 4.266955 2.723525 2.627064 3.762171 4.472023 13 C 3.483183 3.243472 3.516668 2.858622 2.788033 14 H 4.295887 3.454771 3.589817 2.881284 2.406057 15 H 3.814177 4.304730 4.557373 3.908253 3.795133 16 C 4.022199 2.832723 2.767437 3.157816 3.380151 17 H 4.891595 2.731257 2.281444 3.207666 3.269021 18 H 4.626279 3.877967 3.716160 4.247928 4.430633 19 O 3.942440 1.389294 2.107743 2.257691 3.257720 20 O 3.235015 2.260598 3.255446 1.395787 2.109550 21 C 3.779955 2.244592 3.161470 2.246681 3.166415 22 H 4.846130 2.865749 3.564302 2.876596 3.583701 23 H 3.529171 3.086181 4.043886 3.085572 4.045268 11 12 13 14 15 11 H 0.000000 12 H 4.890921 0.000000 13 C 2.220856 3.541308 0.000000 14 H 2.493571 4.258738 1.097698 0.000000 15 H 2.608334 4.170063 1.098863 1.748401 0.000000 16 C 3.537896 2.217574 1.557701 2.201476 2.182190 17 H 4.155901 2.522260 2.205581 2.346531 2.941617 18 H 4.268539 2.566432 2.181137 2.848925 2.284960 19 O 4.492073 3.121643 4.393400 4.741320 5.391736 20 O 3.024864 4.591708 3.952510 4.075385 4.895949 21 C 4.249528 4.373677 4.828950 5.078097 5.807296 22 H 5.082427 5.181272 5.661296 5.751103 6.686533 23 H 4.561838 4.723281 5.360853 5.764653 6.237380 16 17 18 19 20 16 C 0.000000 17 H 1.098893 0.000000 18 H 1.098599 1.744570 0.000000 19 O 3.943771 3.975849 4.904003 0.000000 20 O 4.356262 4.540493 5.412793 2.289081 0.000000 21 C 4.812486 4.928526 5.837060 1.424436 1.417104 22 H 5.627135 5.570593 6.679784 2.078178 2.071964 23 H 5.369382 5.655713 6.318755 2.062652 2.063094 21 22 23 21 C 0.000000 22 H 1.104404 0.000000 23 H 1.093730 1.806585 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 -0.844208 0.751122 1.445900 2 6 0 -1.141780 1.371465 0.246479 3 6 0 -1.066141 -1.359355 0.325077 4 6 0 -0.790401 -0.658913 1.485271 5 1 0 -0.428751 1.329235 2.267436 6 1 0 -0.324838 -1.158712 2.330993 7 6 0 0.761287 0.696983 -0.888427 8 1 0 0.462060 1.355868 -1.691676 9 6 0 0.751985 -0.685677 -0.890235 10 1 0 0.440389 -1.335105 -1.696904 11 1 0 -0.898582 -2.434985 0.303758 12 1 0 -1.031778 2.452306 0.170510 13 6 0 -2.093234 -0.824717 -0.651252 14 1 0 -1.964495 -1.289068 -1.637530 15 1 0 -3.084166 -1.146810 -0.302238 16 6 0 -2.068498 0.728745 -0.763396 17 1 0 -1.796696 1.047150 -1.779422 18 1 0 -3.083167 1.118241 -0.603213 19 8 0 1.791720 1.142886 -0.070187 20 8 0 1.807670 -1.145924 -0.101613 21 6 0 2.586267 -0.004706 0.213967 22 1 0 3.500900 0.009082 -0.404873 23 1 0 2.842349 -0.012571 1.277266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533268 0.9983652 0.9271222 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0970851961 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005128 0.000098 -0.001366 Ang= 0.61 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=164757868. 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) = -500.490463128 A.U. after 11 cycles NFock= 11 Conv=0.91D-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 -0.000116019 -0.000034336 -0.000133554 2 6 -0.000314039 -0.000071803 0.000261982 3 6 0.000137278 0.000203059 0.000255524 4 6 -0.000039164 -0.000109323 0.000119671 5 1 0.000017400 -0.000059731 0.000018711 6 1 -0.000067164 -0.000067713 -0.000032129 7 6 0.000657360 -0.000430563 -0.000648137 8 1 0.000281941 -0.000112271 0.000088711 9 6 -0.000918802 0.000592320 0.000180107 10 1 -0.000126593 -0.000045425 -0.000060678 11 1 -0.000058736 -0.000016133 0.000011897 12 1 0.000044007 0.000032767 0.000014325 13 6 -0.000155439 -0.000399962 -0.000559799 14 1 -0.000185396 0.000034746 -0.000063155 15 1 0.000057476 -0.000172040 -0.000114241 16 6 0.000557669 0.000470554 0.000021958 17 1 0.000075030 0.000023218 -0.000014102 18 1 0.000061217 0.000062555 0.000245505 19 8 -0.001516957 0.001137938 0.000291796 20 8 0.001669994 0.001045337 -0.000017086 21 6 -0.000056684 -0.002032340 0.000165884 22 1 0.000003659 -0.000225262 -0.000011995 23 1 -0.000008038 0.000174410 -0.000021194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032340 RMS 0.000477957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001364045 RMS 0.000196595 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 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00063 0.00273 0.00448 0.00515 Eigenvalues --- 0.01346 0.01451 0.01504 0.01608 0.02307 Eigenvalues --- 0.02391 0.02539 0.02840 0.03222 0.03519 Eigenvalues --- 0.03619 0.04083 0.04364 0.04648 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07226 0.07509 Eigenvalues --- 0.07549 0.07946 0.08542 0.09220 0.09485 Eigenvalues --- 0.09665 0.10157 0.10679 0.10970 0.11811 Eigenvalues --- 0.11869 0.12640 0.14559 0.18567 0.18992 Eigenvalues --- 0.23162 0.25529 0.25814 0.25857 0.28655 Eigenvalues --- 0.29260 0.29888 0.30414 0.31515 0.31911 Eigenvalues --- 0.31983 0.32751 0.33970 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37365 0.38792 0.39102 Eigenvalues --- 0.41528 0.41612 0.43866 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56304 0.56055 -0.17460 0.17431 0.15652 D63 R13 D3 D33 D20 1 -0.15528 -0.12364 -0.11891 0.11641 0.11447 RFO step: Lambda0=6.257843242D-08 Lambda=-2.58560590D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03988893 RMS(Int)= 0.00098182 Iteration 2 RMS(Cart)= 0.00123233 RMS(Int)= 0.00028633 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00028633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61301 -0.00015 0.00000 -0.00069 -0.00063 2.61238 R2 2.66756 -0.00007 0.00000 0.00009 0.00019 2.66775 R3 2.05428 0.00004 0.00000 0.00007 0.00007 2.05436 R4 4.37691 0.00011 0.00000 -0.02398 -0.02397 4.35294 R5 2.05806 -0.00004 0.00000 -0.00014 -0.00014 2.05792 R6 2.86076 0.00037 0.00000 0.00178 0.00177 2.86254 R7 2.61350 0.00015 0.00000 -0.00120 -0.00117 2.61233 R8 4.32430 -0.00012 0.00000 0.02803 0.02800 4.35230 R9 2.05756 -0.00001 0.00000 0.00015 0.00015 2.05771 R10 2.86216 0.00034 0.00000 -0.00078 -0.00081 2.86135 R11 2.05433 -0.00003 0.00000 -0.00001 -0.00001 2.05432 R12 2.04307 0.00009 0.00000 0.00039 0.00039 2.04346 R13 2.61291 0.00036 0.00000 0.00098 0.00068 2.61359 R14 2.62539 0.00071 0.00000 0.00891 0.00883 2.63422 R15 2.04367 -0.00002 0.00000 -0.00010 -0.00010 2.04357 R16 2.63766 -0.00064 0.00000 -0.00856 -0.00864 2.62901 R17 2.07435 0.00009 0.00000 0.00101 0.00101 2.07535 R18 2.07655 -0.00004 0.00000 -0.00022 -0.00022 2.07633 R19 2.94363 -0.00037 0.00000 0.00233 0.00228 2.94591 R20 2.07661 -0.00001 0.00000 -0.00079 -0.00079 2.07581 R21 2.07605 0.00008 0.00000 0.00008 0.00008 2.07613 R22 2.69179 -0.00120 0.00000 -0.01455 -0.01435 2.67745 R23 2.67794 0.00136 0.00000 0.01458 0.01478 2.69272 R24 2.08702 0.00001 0.00000 0.00004 0.00004 2.08706 R25 2.06685 -0.00001 0.00000 -0.00015 -0.00015 2.06670 A1 2.07205 0.00005 0.00000 -0.00332 -0.00365 2.06841 A2 2.09347 -0.00006 0.00000 0.00302 0.00317 2.09664 A3 2.08928 0.00003 0.00000 0.00153 0.00169 2.09098 A4 1.68863 -0.00005 0.00000 0.01133 0.01152 1.70015 A5 2.07603 -0.00005 0.00000 0.00137 0.00137 2.07740 A6 2.11755 0.00001 0.00000 -0.00845 -0.00904 2.10851 A7 1.74349 0.00004 0.00000 -0.00589 -0.00575 1.73774 A8 1.62329 0.00003 0.00000 0.01563 0.01537 1.63866 A9 2.02266 0.00003 0.00000 -0.00133 -0.00102 2.02165 A10 1.70926 -0.00003 0.00000 -0.00764 -0.00742 1.70183 A11 2.07839 0.00000 0.00000 -0.00162 -0.00163 2.07675 A12 2.09116 0.00000 0.00000 0.01506 0.01450 2.10566 A13 1.72963 -0.00007 0.00000 0.00323 0.00335 1.73297 A14 1.66345 0.00001 0.00000 -0.01929 -0.01952 1.64393 A15 2.02690 0.00004 0.00000 -0.00296 -0.00270 2.02421 A16 2.06565 -0.00002 0.00000 0.00376 0.00339 2.06904 A17 2.09124 -0.00003 0.00000 -0.00162 -0.00144 2.08980 A18 2.10037 0.00004 0.00000 -0.00364 -0.00348 2.09688 A19 1.52995 0.00000 0.00000 0.01059 0.01077 1.54072 A20 1.86117 -0.00003 0.00000 0.00786 0.00729 1.86846 A21 1.80016 0.00010 0.00000 -0.00750 -0.00711 1.79305 A22 2.22255 0.00009 0.00000 0.00092 0.00080 2.22335 A23 2.03449 0.00014 0.00000 -0.00352 -0.00344 2.03105 A24 1.90361 -0.00024 0.00000 -0.00389 -0.00393 1.89968 A25 1.87448 -0.00005 0.00000 -0.00634 -0.00692 1.86757 A26 1.56123 0.00005 0.00000 -0.01578 -0.01557 1.54566 A27 1.77602 -0.00020 0.00000 0.00456 0.00493 1.78095 A28 2.21856 -0.00006 0.00000 0.00061 0.00042 2.21899 A29 1.90065 0.00016 0.00000 0.00424 0.00419 1.90484 A30 2.02789 -0.00001 0.00000 0.00578 0.00582 2.03371 A31 1.92872 -0.00002 0.00000 -0.00564 -0.00511 1.92361 A32 1.87897 0.00006 0.00000 0.00543 0.00594 1.88491 A33 1.96890 0.00002 0.00000 0.00079 -0.00087 1.96803 A34 1.84122 0.00004 0.00000 -0.00295 -0.00320 1.83803 A35 1.93406 0.00010 0.00000 0.00320 0.00364 1.93769 A36 1.90657 -0.00021 0.00000 -0.00096 -0.00042 1.90615 A37 1.96611 0.00002 0.00000 0.00453 0.00292 1.96903 A38 1.92022 -0.00003 0.00000 -0.00012 0.00042 1.92063 A39 1.89400 0.00002 0.00000 -0.00721 -0.00675 1.88725 A40 1.93848 -0.00005 0.00000 -0.00166 -0.00126 1.93722 A41 1.90542 -0.00001 0.00000 0.00121 0.00179 1.90720 A42 1.83437 0.00006 0.00000 0.00297 0.00272 1.83709 A43 1.84692 0.00020 0.00000 0.00453 0.00420 1.85112 A44 1.85025 -0.00016 0.00000 -0.00419 -0.00451 1.84574 A45 1.87330 0.00003 0.00000 0.00018 0.00020 1.87350 A46 1.91783 -0.00016 0.00000 -0.00034 -0.00032 1.91751 A47 1.90745 0.00010 0.00000 0.00909 0.00906 1.91651 A48 1.91802 0.00016 0.00000 0.00010 0.00011 1.91813 A49 1.91702 -0.00014 0.00000 -0.00917 -0.00920 1.90782 A50 1.92936 0.00001 0.00000 0.00017 0.00016 1.92952 D1 -1.13830 -0.00006 0.00000 -0.01177 -0.01159 -1.14989 D2 -2.97545 -0.00007 0.00000 -0.01208 -0.01222 -2.98767 D3 0.56681 -0.00005 0.00000 0.01222 0.01194 0.57875 D4 1.74892 0.00001 0.00000 -0.00617 -0.00593 1.74300 D5 -0.08823 0.00000 0.00000 -0.00648 -0.00655 -0.09479 D6 -2.82915 0.00002 0.00000 0.01783 0.01760 -2.81155 D7 -0.02329 0.00005 0.00000 0.02026 0.02029 -0.00301 D8 2.87651 0.00005 0.00000 0.01285 0.01290 2.88941 D9 -2.91114 0.00000 0.00000 0.01444 0.01442 -2.89672 D10 -0.01133 -0.00001 0.00000 0.00703 0.00703 -0.00430 D11 -2.99946 0.00006 0.00000 -0.03449 -0.03452 -3.03398 D12 1.04239 -0.00002 0.00000 -0.04061 -0.04066 1.00173 D13 -0.96176 0.00021 0.00000 -0.03609 -0.03602 -0.99778 D14 -0.88719 0.00001 0.00000 -0.03138 -0.03134 -0.91853 D15 -3.12852 -0.00008 0.00000 -0.03750 -0.03749 3.11717 D16 1.15051 0.00016 0.00000 -0.03299 -0.03284 1.11767 D17 1.15375 0.00006 0.00000 -0.03014 -0.02984 1.12391 D18 -1.08758 -0.00003 0.00000 -0.03626 -0.03599 -1.12357 D19 -3.09174 0.00020 0.00000 -0.03175 -0.03134 -3.12308 D20 -0.45923 -0.00008 0.00000 -0.07936 -0.07941 -0.53864 D21 -2.63239 -0.00001 0.00000 -0.08040 -0.08021 -2.71260 D22 1.65264 -0.00006 0.00000 -0.07989 -0.07994 1.57270 D23 1.28220 -0.00011 0.00000 -0.05752 -0.05779 1.22441 D24 -0.89097 -0.00004 0.00000 -0.05856 -0.05859 -0.94955 D25 -2.88912 -0.00010 0.00000 -0.05805 -0.05832 -2.94744 D26 3.07150 -0.00004 0.00000 -0.05640 -0.05658 3.01492 D27 0.89834 0.00003 0.00000 -0.05744 -0.05738 0.84096 D28 -1.09982 -0.00003 0.00000 -0.05693 -0.05711 -1.15693 D29 1.16491 0.00008 0.00000 -0.01216 -0.01237 1.15254 D30 -1.73359 0.00010 0.00000 -0.00501 -0.00525 -1.73883 D31 2.99898 -0.00002 0.00000 -0.01351 -0.01343 2.98555 D32 0.10048 0.00000 0.00000 -0.00635 -0.00631 0.09417 D33 -0.59452 0.00008 0.00000 0.01146 0.01178 -0.58274 D34 2.79016 0.00010 0.00000 0.01862 0.01890 2.80906 D35 -0.94947 -0.00006 0.00000 -0.04035 -0.04029 -0.98976 D36 3.08217 0.00000 0.00000 -0.03323 -0.03321 3.04897 D37 1.04592 0.00002 0.00000 -0.03599 -0.03607 1.00985 D38 -3.06635 -0.00003 0.00000 -0.03742 -0.03743 -3.10378 D39 0.96529 0.00003 0.00000 -0.03030 -0.03034 0.93494 D40 -1.07097 0.00005 0.00000 -0.03306 -0.03320 -1.10417 D41 1.16480 -0.00006 0.00000 -0.03056 -0.03085 1.13395 D42 -1.08675 0.00000 0.00000 -0.02345 -0.02377 -1.11051 D43 -3.12300 0.00002 0.00000 -0.02620 -0.02662 3.13356 D44 2.81780 -0.00008 0.00000 -0.07967 -0.07993 2.73787 D45 -1.46293 0.00000 0.00000 -0.08309 -0.08311 -1.54604 D46 0.64189 -0.00020 0.00000 -0.08013 -0.08014 0.56174 D47 1.03235 -0.00005 0.00000 -0.06232 -0.06224 0.97011 D48 3.03481 0.00002 0.00000 -0.06573 -0.06542 2.96939 D49 -1.14356 -0.00018 0.00000 -0.06278 -0.06246 -1.20601 D50 -0.76285 0.00001 0.00000 -0.05525 -0.05535 -0.81820 D51 1.23961 0.00009 0.00000 -0.05867 -0.05853 1.18108 D52 -2.93875 -0.00012 0.00000 -0.05571 -0.05557 -2.99432 D53 -0.05437 0.00008 0.00000 0.04780 0.04778 -0.00660 D54 1.74292 0.00007 0.00000 0.02144 0.02125 1.76416 D55 -1.96467 0.00026 0.00000 0.04363 0.04351 -1.92116 D56 -1.80046 0.00007 0.00000 0.02677 0.02694 -1.77352 D57 -0.00317 0.00007 0.00000 0.00042 0.00041 -0.00276 D58 2.57243 0.00025 0.00000 0.02261 0.02268 2.59511 D59 1.87866 0.00007 0.00000 0.04121 0.04132 1.91999 D60 -2.60723 0.00006 0.00000 0.01486 0.01479 -2.59244 D61 -0.03163 0.00025 0.00000 0.03705 0.03706 0.00543 D62 2.17619 -0.00017 0.00000 -0.02380 -0.02416 2.15203 D63 -2.46627 -0.00008 0.00000 -0.01645 -0.01638 -2.48265 D64 0.20282 -0.00008 0.00000 -0.02757 -0.02748 0.17534 D65 -2.12988 -0.00003 0.00000 -0.02510 -0.02472 -2.15460 D66 -0.15398 -0.00012 0.00000 -0.02852 -0.02862 -0.18260 D67 2.49089 0.00002 0.00000 -0.01088 -0.01092 2.47997 D68 -0.12017 0.00017 0.00000 0.10496 0.10493 -0.01524 D69 2.04293 0.00011 0.00000 0.10690 0.10669 2.14962 D70 -2.22550 0.00014 0.00000 0.11028 0.11033 -2.11517 D71 -2.29316 0.00011 0.00000 0.10933 0.10952 -2.18364 D72 -0.13005 0.00004 0.00000 0.11128 0.11128 -0.01878 D73 1.88470 0.00008 0.00000 0.11466 0.11492 1.99962 D74 1.96880 0.00013 0.00000 0.11165 0.11157 2.08036 D75 -2.15129 0.00006 0.00000 0.11360 0.11333 -2.03796 D76 -0.13654 0.00009 0.00000 0.11698 0.11697 -0.01957 D77 -0.29651 0.00003 0.00000 0.00980 0.00975 -0.28676 D78 1.78861 0.00015 0.00000 0.00984 0.00982 1.79843 D79 -2.37464 0.00012 0.00000 0.01564 0.01564 -2.35900 D80 0.27767 0.00012 0.00000 0.01171 0.01177 0.28944 D81 -1.80733 0.00020 0.00000 0.01195 0.01197 -1.79536 D82 2.34963 0.00018 0.00000 0.01763 0.01764 2.36728 Item Value Threshold Converged? Maximum Force 0.001364 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.192361 0.001800 NO RMS Displacement 0.039854 0.001200 NO Predicted change in Energy=-1.593369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788431 -0.705827 1.532351 2 6 0 1.111285 -1.366006 0.361454 3 6 0 1.104005 1.366180 0.359185 4 6 0 0.782912 0.705872 1.530457 5 1 0 0.326184 -1.246873 2.354193 6 1 0 0.312609 1.244353 2.349380 7 6 0 -0.716147 -0.696505 -0.870721 8 1 0 -0.385096 -1.357386 -1.660002 9 6 0 -0.715829 0.686529 -0.878038 10 1 0 -0.381163 1.335137 -1.676011 11 1 0 0.960833 2.444249 0.304854 12 1 0 0.978681 -2.445671 0.309783 13 6 0 2.116511 0.782225 -0.603367 14 1 0 1.954002 1.181464 -1.613470 15 1 0 3.112265 1.139694 -0.306830 16 6 0 2.112252 -0.776659 -0.610823 17 1 0 1.928545 -1.164884 -1.621850 18 1 0 3.111143 -1.143360 -0.337397 19 8 0 -1.787546 -1.142419 -0.098444 20 8 0 -1.778832 1.146984 -0.107660 21 6 0 -2.578787 0.001400 0.171852 22 1 0 -3.473396 0.000473 -0.475781 23 1 0 -2.868248 0.011012 1.226459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382415 0.000000 3 C 2.401899 2.732196 0.000000 4 C 1.411712 2.401474 1.382384 0.000000 5 H 1.087118 2.145130 3.378329 2.168030 0.000000 6 H 2.167290 3.376937 2.145234 1.087097 2.491268 7 C 2.835242 2.303475 3.013352 3.159034 3.433573 8 H 3.463064 2.515058 3.703018 3.974960 4.078221 9 C 3.164085 3.014563 2.303137 2.836803 3.907832 10 H 3.978325 3.697950 2.519664 3.468787 4.838352 11 H 3.385181 3.813644 1.088891 2.134412 4.269303 12 H 2.134930 1.089005 3.814231 3.385350 2.458145 13 C 2.922223 2.560518 1.514159 2.517444 4.008699 14 H 3.849236 3.331681 2.155918 3.388498 4.928383 15 H 3.491237 3.275523 2.127905 2.998285 4.531996 16 C 2.520063 1.514790 2.559147 2.924060 3.493202 17 H 3.385199 2.154497 3.318229 3.840474 4.287562 18 H 3.013699 2.130116 3.288103 3.511296 3.874450 19 O 3.079896 2.943590 3.855328 3.560442 3.239474 20 O 3.565584 3.858493 2.928608 3.072546 4.027700 21 C 3.699904 3.939846 3.932007 3.693658 3.841830 22 H 4.763888 4.856699 4.849219 4.758018 4.899126 23 H 3.738814 4.298964 4.285725 3.729103 3.613648 6 7 8 9 10 6 H 0.000000 7 C 3.897989 0.000000 8 H 4.830215 1.081352 0.000000 9 C 3.432941 1.383054 2.213242 0.000000 10 H 4.085747 2.210944 2.692573 1.081412 0.000000 11 H 2.457647 3.749476 4.486046 2.701853 2.637216 12 H 4.268476 2.706587 2.631407 3.754060 4.481859 13 C 3.490894 3.206567 3.457231 2.847236 2.773923 14 H 4.289791 3.347856 3.452434 2.813151 2.341051 15 H 3.860632 4.283262 4.505332 3.896914 3.757245 16 C 4.010736 2.841445 2.770337 3.195366 3.436775 17 H 4.917961 2.788901 2.321949 3.312657 3.404084 18 H 4.555408 3.890021 3.744166 4.276273 4.486762 19 O 4.012377 1.393968 2.109867 2.258627 3.256518 20 O 3.228104 2.260534 3.259469 1.391214 2.109172 21 C 3.827105 2.245765 3.164534 2.245504 3.165913 22 H 4.884936 2.871268 3.575438 2.869958 3.575442 23 H 3.591647 3.087115 4.046012 3.085148 4.045149 11 12 13 14 15 11 H 0.000000 12 H 4.889955 0.000000 13 C 2.218734 3.542290 0.000000 14 H 2.502195 4.219747 1.098230 0.000000 15 H 2.589340 4.217492 1.098747 1.746605 0.000000 16 C 3.540971 2.217680 1.558907 2.205581 2.182852 17 H 4.204105 2.504768 2.205418 2.346501 2.905435 18 H 4.231697 2.581134 2.183555 2.893466 2.283259 19 O 4.536565 3.084984 4.381878 4.657780 5.409215 20 O 3.059220 4.548110 3.943662 4.025258 4.895156 21 C 4.302803 4.320042 4.822497 5.012594 5.823481 22 H 5.122872 5.140206 5.645748 5.669720 6.685604 23 H 4.629455 4.655582 5.365711 5.717451 6.276259 16 17 18 19 20 16 C 0.000000 17 H 1.098473 0.000000 18 H 1.098643 1.746088 0.000000 19 O 3.950283 4.016292 4.904514 0.000000 20 O 4.369681 4.624083 5.404657 2.289438 0.000000 21 C 4.819109 4.989351 5.826244 1.416843 1.424927 22 H 5.641067 5.643801 6.684584 2.071395 2.078833 23 H 5.366694 5.701299 6.287395 2.062447 2.063282 21 22 23 21 C 0.000000 22 H 1.104425 0.000000 23 H 1.093652 1.806637 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 -0.821188 0.710263 1.467096 2 6 0 -1.107538 1.367146 0.284903 3 6 0 -1.100470 -1.365035 0.290551 4 6 0 -0.815757 -0.701436 1.469348 5 1 0 -0.384574 1.253615 2.301339 6 1 0 -0.371111 -1.237615 2.303963 7 6 0 0.757129 0.694150 -0.888165 8 1 0 0.450762 1.352810 -1.689182 9 6 0 0.756897 -0.688900 -0.891595 10 1 0 0.447051 -1.339748 -1.697726 11 1 0 -0.955794 -2.443255 0.243718 12 1 0 -0.973285 2.446660 0.234327 13 6 0 -2.082604 -0.783779 -0.704553 14 1 0 -1.888914 -1.185864 -1.708007 15 1 0 -3.087105 -1.140396 -0.438008 16 6 0 -2.077957 0.775077 -0.716262 17 1 0 -1.862969 1.160451 -1.722199 18 1 0 -3.084803 1.142563 -0.474952 19 8 0 1.804129 1.142221 -0.084318 20 8 0 1.795471 -1.147199 -0.087355 21 6 0 2.586498 -0.000844 0.213586 22 1 0 3.500745 -0.001755 -0.406016 23 1 0 2.843140 -0.007490 1.276678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9505865 0.9980490 0.9269881 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9455447349 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.011760 0.000157 0.003452 Ang= -1.40 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=164757868. 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) = -500.490556360 A.U. after 12 cycles NFock= 12 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 0.000049617 0.000016681 -0.000103482 2 6 0.000290631 -0.000301336 0.000028562 3 6 0.000127442 0.000370614 0.000102941 4 6 -0.000224830 0.000026562 -0.000030764 5 1 -0.000043479 0.000039694 -0.000028716 6 1 0.000015396 0.000023779 0.000002136 7 6 -0.001194447 0.000251926 0.000062103 8 1 -0.000143030 0.000122420 -0.000018505 9 6 0.000810989 -0.000232749 -0.000313289 10 1 0.000034747 0.000122272 0.000127910 11 1 0.000059928 0.000030349 0.000024368 12 1 -0.000094097 0.000018687 0.000053989 13 6 0.000163743 -0.000628776 0.000099721 14 1 -0.000045669 -0.000147565 -0.000042096 15 1 0.000070977 -0.000129132 -0.000003177 16 6 -0.000181929 0.000428986 -0.000178341 17 1 0.000097964 0.000121623 -0.000045084 18 1 0.000038363 0.000160959 0.000129453 19 8 0.001853572 -0.001422048 0.000029109 20 8 -0.001660692 -0.001640193 0.000152654 21 6 -0.000014187 0.002695781 -0.000053206 22 1 0.000006923 0.000338208 -0.000013284 23 1 -0.000017932 -0.000266743 0.000016999 ------------------------------------------------------------------- Cartesian Forces: Max 0.002695781 RMS 0.000564486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001695542 RMS 0.000230082 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 7 8 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03870 0.00050 0.00086 0.00294 0.00529 Eigenvalues --- 0.01344 0.01450 0.01499 0.01608 0.02307 Eigenvalues --- 0.02426 0.02539 0.02820 0.03205 0.03543 Eigenvalues --- 0.03647 0.04084 0.04361 0.04674 0.05185 Eigenvalues --- 0.05196 0.05472 0.07198 0.07230 0.07512 Eigenvalues --- 0.07543 0.07941 0.08547 0.09220 0.09621 Eigenvalues --- 0.09907 0.10078 0.10669 0.11035 0.11809 Eigenvalues --- 0.11869 0.12670 0.14571 0.18616 0.18990 Eigenvalues --- 0.23434 0.25506 0.25784 0.25893 0.28669 Eigenvalues --- 0.29405 0.29892 0.30415 0.31518 0.31912 Eigenvalues --- 0.31968 0.32737 0.33964 0.35270 0.35272 Eigenvalues --- 0.35973 0.36063 0.37327 0.38794 0.39096 Eigenvalues --- 0.41547 0.41608 0.43870 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56311 0.56041 -0.17528 0.17398 0.15326 D63 R13 D33 D3 D20 1 -0.15131 -0.12380 0.11791 -0.11790 0.11258 RFO step: Lambda0=1.928377064D-06 Lambda=-6.92898891D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00872904 RMS(Int)= 0.00004677 Iteration 2 RMS(Cart)= 0.00005814 RMS(Int)= 0.00001209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61238 -0.00003 0.00000 0.00108 0.00109 2.61347 R2 2.66775 0.00001 0.00000 -0.00047 -0.00047 2.66728 R3 2.05436 -0.00002 0.00000 -0.00010 -0.00010 2.05425 R4 4.35294 0.00013 0.00000 -0.01214 -0.01215 4.34079 R5 2.05792 -0.00001 0.00000 -0.00012 -0.00012 2.05780 R6 2.86254 0.00008 0.00000 -0.00017 -0.00018 2.86236 R7 2.61233 -0.00004 0.00000 0.00029 0.00029 2.61262 R8 4.35230 0.00019 0.00000 0.00490 0.00490 4.35720 R9 2.05771 0.00002 0.00000 0.00005 0.00005 2.05776 R10 2.86135 0.00022 0.00000 0.00068 0.00068 2.86203 R11 2.05432 0.00001 0.00000 0.00004 0.00004 2.05435 R12 2.04346 -0.00010 0.00000 0.00025 0.00025 2.04371 R13 2.61359 -0.00021 0.00000 0.00041 0.00040 2.61399 R14 2.63422 -0.00061 0.00000 -0.00197 -0.00197 2.63224 R15 2.04357 -0.00001 0.00000 -0.00024 -0.00024 2.04333 R16 2.62901 0.00050 0.00000 0.00240 0.00241 2.63142 R17 2.07535 -0.00001 0.00000 0.00021 0.00021 2.07556 R18 2.07633 0.00002 0.00000 0.00000 0.00000 2.07633 R19 2.94591 -0.00058 0.00000 -0.00197 -0.00197 2.94394 R20 2.07581 -0.00002 0.00000 -0.00030 -0.00030 2.07551 R21 2.07613 0.00001 0.00000 0.00009 0.00009 2.07623 R22 2.67745 0.00163 0.00000 0.00915 0.00915 2.68660 R23 2.69272 -0.00170 0.00000 -0.01015 -0.01014 2.68258 R24 2.08706 0.00000 0.00000 0.00012 0.00012 2.08718 R25 2.06670 0.00002 0.00000 -0.00004 -0.00004 2.06666 A1 2.06841 0.00004 0.00000 0.00003 0.00002 2.06842 A2 2.09664 0.00000 0.00000 0.00026 0.00027 2.09691 A3 2.09098 -0.00004 0.00000 -0.00068 -0.00067 2.09030 A4 1.70015 -0.00014 0.00000 0.00097 0.00098 1.70114 A5 2.07740 0.00001 0.00000 -0.00085 -0.00085 2.07655 A6 2.10851 -0.00008 0.00000 -0.00332 -0.00335 2.10516 A7 1.73774 -0.00002 0.00000 -0.00166 -0.00166 1.73608 A8 1.63866 0.00014 0.00000 0.00675 0.00674 1.64540 A9 2.02165 0.00008 0.00000 0.00167 0.00168 2.02333 A10 1.70183 -0.00015 0.00000 -0.00426 -0.00425 1.69759 A11 2.07675 -0.00001 0.00000 0.00065 0.00066 2.07742 A12 2.10566 -0.00010 0.00000 0.00141 0.00137 2.10704 A13 1.73297 0.00006 0.00000 0.00301 0.00301 1.73598 A14 1.64393 0.00008 0.00000 -0.00267 -0.00267 1.64126 A15 2.02421 0.00011 0.00000 -0.00038 -0.00037 2.02384 A16 2.06904 -0.00002 0.00000 0.00029 0.00027 2.06931 A17 2.08980 0.00004 0.00000 0.00047 0.00047 2.09027 A18 2.09688 -0.00001 0.00000 -0.00040 -0.00039 2.09649 A19 1.54072 0.00006 0.00000 0.00745 0.00748 1.54820 A20 1.86846 -0.00003 0.00000 0.00168 0.00167 1.87013 A21 1.79305 -0.00022 0.00000 -0.00732 -0.00731 1.78574 A22 2.22335 -0.00012 0.00000 -0.00458 -0.00460 2.21875 A23 2.03105 -0.00004 0.00000 0.00067 0.00069 2.03173 A24 1.89968 0.00024 0.00000 0.00221 0.00222 1.90191 A25 1.86757 0.00006 0.00000 -0.00101 -0.00103 1.86653 A26 1.54566 -0.00003 0.00000 -0.00326 -0.00325 1.54242 A27 1.78095 0.00012 0.00000 0.00521 0.00523 1.78618 A28 2.21899 0.00006 0.00000 0.00388 0.00388 2.22286 A29 1.90484 -0.00019 0.00000 -0.00307 -0.00306 1.90177 A30 2.03371 0.00007 0.00000 -0.00085 -0.00084 2.03287 A31 1.92361 0.00005 0.00000 -0.00121 -0.00119 1.92242 A32 1.88491 0.00003 0.00000 0.00147 0.00149 1.88640 A33 1.96803 0.00009 0.00000 0.00117 0.00111 1.96915 A34 1.83803 0.00006 0.00000 -0.00021 -0.00021 1.83781 A35 1.93769 -0.00015 0.00000 -0.00089 -0.00087 1.93682 A36 1.90615 -0.00008 0.00000 -0.00036 -0.00035 1.90581 A37 1.96903 0.00009 0.00000 0.00000 -0.00007 1.96896 A38 1.92063 0.00009 0.00000 0.00218 0.00220 1.92283 A39 1.88725 -0.00001 0.00000 -0.00153 -0.00151 1.88574 A40 1.93722 -0.00012 0.00000 -0.00066 -0.00064 1.93658 A41 1.90720 -0.00011 0.00000 -0.00124 -0.00123 1.90598 A42 1.83709 0.00006 0.00000 0.00128 0.00127 1.83836 A43 1.85112 -0.00034 0.00000 -0.00370 -0.00371 1.84741 A44 1.84574 0.00034 0.00000 0.00291 0.00290 1.84864 A45 1.87350 -0.00005 0.00000 -0.00047 -0.00047 1.87302 A46 1.91751 0.00027 0.00000 0.00060 0.00060 1.91812 A47 1.91651 -0.00018 0.00000 -0.00507 -0.00507 1.91143 A48 1.91813 -0.00025 0.00000 -0.00039 -0.00039 1.91774 A49 1.90782 0.00021 0.00000 0.00520 0.00520 1.91302 A50 1.92952 0.00000 0.00000 0.00013 0.00012 1.92964 D1 -1.14989 -0.00009 0.00000 -0.00263 -0.00262 -1.15251 D2 -2.98767 0.00002 0.00000 -0.00102 -0.00102 -2.98869 D3 0.57875 -0.00003 0.00000 0.00524 0.00522 0.58398 D4 1.74300 -0.00009 0.00000 -0.00447 -0.00446 1.73854 D5 -0.09479 0.00002 0.00000 -0.00286 -0.00286 -0.09764 D6 -2.81155 -0.00003 0.00000 0.00340 0.00338 -2.80817 D7 -0.00301 -0.00002 0.00000 0.00146 0.00146 -0.00155 D8 2.88941 0.00002 0.00000 0.00299 0.00299 2.89240 D9 -2.89672 -0.00002 0.00000 0.00316 0.00315 -2.89357 D10 -0.00430 0.00002 0.00000 0.00469 0.00469 0.00038 D11 -3.03398 -0.00003 0.00000 -0.00834 -0.00833 -3.04230 D12 1.00173 0.00008 0.00000 -0.00656 -0.00656 0.99517 D13 -0.99778 -0.00008 0.00000 -0.00646 -0.00646 -1.00424 D14 -0.91853 -0.00006 0.00000 -0.00938 -0.00937 -0.92790 D15 3.11717 0.00004 0.00000 -0.00760 -0.00760 3.10957 D16 1.11767 -0.00011 0.00000 -0.00750 -0.00750 1.11016 D17 1.12391 0.00005 0.00000 -0.00642 -0.00640 1.11751 D18 -1.12357 0.00016 0.00000 -0.00464 -0.00463 -1.12821 D19 -3.12308 0.00000 0.00000 -0.00454 -0.00454 -3.12762 D20 -0.53864 0.00004 0.00000 -0.01721 -0.01720 -0.55584 D21 -2.71260 0.00007 0.00000 -0.01801 -0.01799 -2.73059 D22 1.57270 -0.00004 0.00000 -0.01983 -0.01982 1.55287 D23 1.22441 -0.00005 0.00000 -0.01249 -0.01250 1.21191 D24 -0.94955 -0.00003 0.00000 -0.01329 -0.01329 -0.96284 D25 -2.94744 -0.00014 0.00000 -0.01511 -0.01512 -2.96256 D26 3.01492 0.00001 0.00000 -0.01061 -0.01060 3.00431 D27 0.84096 0.00003 0.00000 -0.01140 -0.01140 0.82956 D28 -1.15693 -0.00008 0.00000 -0.01322 -0.01323 -1.17016 D29 1.15254 0.00005 0.00000 -0.00132 -0.00133 1.15121 D30 -1.73883 0.00001 0.00000 -0.00299 -0.00299 -1.74183 D31 2.98555 0.00003 0.00000 -0.00019 -0.00018 2.98536 D32 0.09417 -0.00002 0.00000 -0.00185 -0.00185 0.09232 D33 -0.58274 0.00007 0.00000 0.00416 0.00417 -0.57857 D34 2.80906 0.00002 0.00000 0.00250 0.00251 2.81157 D35 -0.98976 -0.00002 0.00000 -0.00749 -0.00749 -0.99725 D36 3.04897 -0.00009 0.00000 -0.01021 -0.01021 3.03876 D37 1.00985 -0.00016 0.00000 -0.00902 -0.00901 1.00084 D38 -3.10378 0.00002 0.00000 -0.00778 -0.00779 -3.11157 D39 0.93494 -0.00005 0.00000 -0.01050 -0.01050 0.92444 D40 -1.10417 -0.00012 0.00000 -0.00931 -0.00931 -1.11348 D41 1.13395 -0.00013 0.00000 -0.00730 -0.00731 1.12664 D42 -1.11051 -0.00020 0.00000 -0.01002 -0.01003 -1.12054 D43 3.13356 -0.00027 0.00000 -0.00883 -0.00884 3.12472 D44 2.73787 -0.00010 0.00000 -0.01729 -0.01729 2.72058 D45 -1.54604 0.00002 0.00000 -0.01735 -0.01734 -1.56338 D46 0.56174 -0.00001 0.00000 -0.01606 -0.01606 0.54569 D47 0.97011 0.00005 0.00000 -0.01089 -0.01089 0.95922 D48 2.96939 0.00016 0.00000 -0.01095 -0.01095 2.95844 D49 -1.20601 0.00013 0.00000 -0.00966 -0.00966 -1.21567 D50 -0.81820 -0.00009 0.00000 -0.01283 -0.01284 -0.83104 D51 1.18108 0.00002 0.00000 -0.01290 -0.01289 1.16819 D52 -2.99432 0.00000 0.00000 -0.01161 -0.01161 -3.00593 D53 -0.00660 -0.00004 0.00000 0.00788 0.00789 0.00129 D54 1.76416 -0.00001 0.00000 0.00448 0.00447 1.76864 D55 -1.92116 -0.00012 0.00000 0.00375 0.00374 -1.91742 D56 -1.77352 -0.00004 0.00000 -0.00140 -0.00139 -1.77490 D57 -0.00276 -0.00001 0.00000 -0.00480 -0.00480 -0.00756 D58 2.59511 -0.00012 0.00000 -0.00554 -0.00553 2.58957 D59 1.91999 -0.00021 0.00000 0.00128 0.00128 1.92127 D60 -2.59244 -0.00017 0.00000 -0.00212 -0.00213 -2.59457 D61 0.00543 -0.00029 0.00000 -0.00286 -0.00287 0.00256 D62 2.15203 0.00007 0.00000 0.00452 0.00450 2.15653 D63 -2.48265 0.00001 0.00000 0.00948 0.00948 -2.47317 D64 0.17534 0.00011 0.00000 0.00518 0.00518 0.18052 D65 -2.15460 0.00003 0.00000 -0.00242 -0.00241 -2.15702 D66 -0.18260 0.00008 0.00000 -0.00229 -0.00230 -0.18490 D67 2.47997 -0.00001 0.00000 -0.00117 -0.00118 2.47879 D68 -0.01524 -0.00002 0.00000 0.02110 0.02111 0.00587 D69 2.14962 0.00007 0.00000 0.02347 0.02346 2.17309 D70 -2.11517 0.00000 0.00000 0.02390 0.02391 -2.09126 D71 -2.18364 -0.00005 0.00000 0.02250 0.02251 -2.16113 D72 -0.01878 0.00005 0.00000 0.02487 0.02486 0.00609 D73 1.99962 -0.00002 0.00000 0.02530 0.02531 2.02493 D74 2.08036 0.00002 0.00000 0.02348 0.02347 2.10384 D75 -2.03796 0.00011 0.00000 0.02584 0.02583 -2.01213 D76 -0.01957 0.00005 0.00000 0.02627 0.02628 0.00671 D77 -0.28676 -0.00008 0.00000 -0.00659 -0.00659 -0.29335 D78 1.79843 -0.00026 0.00000 -0.00700 -0.00700 1.79143 D79 -2.35900 -0.00020 0.00000 -0.00974 -0.00973 -2.36874 D80 0.28944 -0.00005 0.00000 0.00557 0.00558 0.29501 D81 -1.79536 -0.00021 0.00000 0.00535 0.00535 -1.79001 D82 2.36728 -0.00019 0.00000 0.00211 0.00211 2.36939 Item Value Threshold Converged? Maximum Force 0.001696 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.042259 0.001800 NO RMS Displacement 0.008730 0.001200 NO Predicted change in Energy=-3.408551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783730 -0.704172 1.529830 2 6 0 1.104845 -1.364902 0.358087 3 6 0 1.109803 1.367742 0.359136 4 6 0 0.785488 0.707293 1.529623 5 1 0 0.316074 -1.243143 2.349900 6 1 0 0.319460 1.247668 2.349766 7 6 0 -0.714677 -0.692386 -0.872148 8 1 0 -0.386137 -1.345220 -1.669314 9 6 0 -0.717476 0.690877 -0.873465 10 1 0 -0.386663 1.346948 -1.666755 11 1 0 0.972181 2.446606 0.305662 12 1 0 0.967341 -2.443879 0.306162 13 6 0 2.115175 0.778938 -0.608493 14 1 0 1.940843 1.170248 -1.619845 15 1 0 3.113240 1.140999 -0.325601 16 6 0 2.115693 -0.778923 -0.605822 17 1 0 1.947765 -1.173558 -1.616937 18 1 0 3.111962 -1.139496 -0.315034 19 8 0 -1.780478 -1.146636 -0.098869 20 8 0 -1.782843 1.141973 -0.098529 21 6 0 -2.578393 -0.001876 0.173240 22 1 0 -3.470595 -0.002110 -0.477812 23 1 0 -2.871725 -0.003009 1.226795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382990 0.000000 3 C 2.402015 2.732649 0.000000 4 C 1.411465 2.401765 1.382539 0.000000 5 H 1.087063 2.145763 3.377850 2.167349 0.000000 6 H 2.167376 3.377741 2.145150 1.087117 2.490813 7 C 2.831053 2.297045 3.014783 3.158813 3.427444 8 H 3.466130 2.516699 3.703054 3.977275 4.081372 9 C 3.158418 3.010614 2.305732 2.834432 3.898556 10 H 3.974301 3.698474 2.518745 3.464092 4.830727 11 H 3.385484 3.814176 1.088919 2.134982 4.268915 12 H 2.134867 1.088943 3.814651 3.385234 2.458206 13 C 2.923147 2.559510 1.514520 2.518877 4.009696 14 H 3.843542 3.322363 2.155457 3.386491 4.921707 15 H 3.503412 3.283384 2.129328 3.008053 4.546050 16 C 2.518079 1.514696 2.559518 2.922056 3.491478 17 H 3.387837 2.155886 3.326447 3.845689 4.289877 18 H 3.002282 2.128947 3.278626 3.496551 3.863884 19 O 3.069788 2.929426 3.858185 3.559947 3.225106 20 O 3.556276 3.851190 2.937317 3.071832 4.011114 21 C 3.692889 3.931698 3.938680 3.695726 3.828385 22 H 4.756343 4.846708 4.853557 4.758917 4.886203 23 H 3.734410 4.292146 4.299344 3.737840 3.600189 6 7 8 9 10 6 H 0.000000 7 C 3.900510 0.000000 8 H 4.834660 1.081482 0.000000 9 C 3.431395 1.383266 2.211075 0.000000 10 H 4.079327 2.213115 2.692169 1.081284 0.000000 11 H 2.458020 3.753132 4.485923 2.707003 2.635552 12 H 4.268909 2.699134 2.634665 3.749242 4.482867 13 C 3.492220 3.200371 3.448761 2.846380 2.775203 14 H 4.288670 3.328700 3.427078 2.802417 2.334675 15 H 3.869648 4.279364 4.498054 3.895786 3.753722 16 C 4.008619 2.844189 2.776843 3.202934 3.450607 17 H 4.924271 2.806214 2.340793 3.336521 3.435838 18 H 4.538477 3.892743 3.756740 4.280970 4.499992 19 O 4.017243 1.392923 2.109483 2.259740 3.258673 20 O 3.228777 2.259278 3.256421 1.392487 2.109660 21 C 3.833559 2.245680 3.163157 2.244662 3.163635 22 H 4.890977 2.868286 3.568963 2.866432 3.569898 23 H 3.606788 3.087662 4.045630 3.087614 4.046053 11 12 13 14 15 11 H 0.000000 12 H 4.890487 0.000000 13 C 2.218836 3.541280 0.000000 14 H 2.504989 4.209409 1.098339 0.000000 15 H 2.585969 4.225560 1.098748 1.746550 0.000000 16 C 3.541534 2.218672 1.557864 2.204106 2.181679 17 H 4.213518 2.504647 2.203911 2.343818 2.895350 18 H 4.221854 2.585865 2.181763 2.899822 2.280519 19 O 4.544465 3.065517 4.375348 4.639995 5.406769 20 O 3.074995 4.537138 3.947962 4.022566 4.901346 21 C 4.314994 4.307351 4.821863 5.001252 5.826636 22 H 5.133059 5.125634 5.641626 5.653523 6.684066 23 H 4.650238 4.641534 5.371117 5.713205 6.287964 16 17 18 19 20 16 C 0.000000 17 H 1.098312 0.000000 18 H 1.098691 1.746844 0.000000 19 O 3.946183 4.025550 4.897218 0.000000 20 O 4.375588 4.645932 5.404728 2.288610 0.000000 21 C 4.821325 5.006364 5.823463 1.421685 1.419559 22 H 5.641492 5.659374 6.682080 2.076062 2.073954 23 H 5.369811 5.717034 6.282782 2.063029 2.062312 21 22 23 21 C 0.000000 22 H 1.104488 0.000000 23 H 1.093628 1.806746 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 -0.813097 0.702667 1.468470 2 6 0 -1.098687 1.365628 0.288817 3 6 0 -1.107203 -1.367005 0.285408 4 6 0 -0.816672 -0.708792 1.465984 5 1 0 -0.369117 1.239749 2.302813 6 1 0 -0.375715 -1.251051 2.298651 7 6 0 0.755431 0.692573 -0.888325 8 1 0 0.451371 1.347072 -1.693795 9 6 0 0.756481 -0.690689 -0.891741 10 1 0 0.448343 -1.345095 -1.695469 11 1 0 -0.969459 -2.445968 0.234311 12 1 0 -0.958318 2.444499 0.242668 13 6 0 -2.082861 -0.775368 -0.710498 14 1 0 -1.879304 -1.165355 -1.716889 15 1 0 -3.089295 -1.136529 -0.457712 16 6 0 -2.081444 0.782486 -0.705386 17 1 0 -1.883281 1.178451 -1.710489 18 1 0 -3.085383 1.143943 -0.443515 19 8 0 1.798566 1.144206 -0.083258 20 8 0 1.797963 -1.144402 -0.086459 21 6 0 2.586635 -0.002038 0.210440 22 1 0 3.497636 -0.001996 -0.414036 23 1 0 2.848793 -0.002919 1.272182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9525403 0.9987840 0.9273387 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0907179375 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001949 -0.000505 0.000429 Ang= -0.24 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=164757868. 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) = -500.490583649 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057660 -0.000009169 -0.000091844 2 6 0.000120145 -0.000057795 0.000137060 3 6 -0.000063695 0.000030944 -0.000085854 4 6 0.000003105 0.000002146 0.000031636 5 1 -0.000005443 -0.000005074 -0.000000010 6 1 0.000001323 -0.000008720 -0.000004005 7 6 -0.000054010 -0.000066108 -0.000227164 8 1 0.000055741 -0.000042932 0.000048554 9 6 0.000015591 -0.000016134 0.000162409 10 1 -0.000085885 -0.000036814 -0.000045154 11 1 0.000043829 0.000005804 0.000041083 12 1 -0.000040664 0.000005300 -0.000025106 13 6 0.000039309 -0.000062149 -0.000012636 14 1 0.000011801 -0.000016635 -0.000015579 15 1 0.000001825 -0.000030005 0.000020254 16 6 -0.000046544 0.000100548 -0.000031809 17 1 -0.000001150 0.000016626 -0.000004511 18 1 0.000012955 0.000032304 0.000015181 19 8 -0.000257627 0.000507575 0.000090390 20 8 0.000335262 0.000482159 0.000022170 21 6 -0.000037521 -0.000776814 -0.000024314 22 1 0.000010838 -0.000105278 -0.000007213 23 1 -0.000001527 0.000050220 0.000006461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776814 RMS 0.000147005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495647 RMS 0.000062326 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03879 -0.00031 0.00315 0.00430 0.00538 Eigenvalues --- 0.01343 0.01457 0.01501 0.01620 0.02313 Eigenvalues --- 0.02428 0.02543 0.02862 0.03175 0.03546 Eigenvalues --- 0.03651 0.04083 0.04360 0.04698 0.05175 Eigenvalues --- 0.05200 0.05473 0.07088 0.07232 0.07512 Eigenvalues --- 0.07513 0.07951 0.08547 0.09173 0.09644 Eigenvalues --- 0.10025 0.10280 0.10668 0.11083 0.11811 Eigenvalues --- 0.11869 0.12672 0.14572 0.18628 0.18987 Eigenvalues --- 0.23703 0.25494 0.25815 0.25894 0.28670 Eigenvalues --- 0.29424 0.29892 0.30416 0.31518 0.31915 Eigenvalues --- 0.31959 0.32773 0.33991 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37686 0.38794 0.39186 Eigenvalues --- 0.41552 0.41609 0.43871 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56841 0.56064 -0.17148 0.17065 -0.15397 D67 R13 D3 D33 D56 1 0.15320 -0.12261 -0.11742 0.11671 0.11383 RFO step: Lambda0=1.880675178D-09 Lambda=-3.12163578D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06116556 RMS(Int)= 0.00226447 Iteration 2 RMS(Cart)= 0.00281122 RMS(Int)= 0.00064083 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00064083 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61347 -0.00006 0.00000 0.00166 0.00190 2.61537 R2 2.66728 0.00000 0.00000 0.00053 0.00106 2.66834 R3 2.05425 0.00001 0.00000 -0.00021 -0.00021 2.05404 R4 4.34079 0.00001 0.00000 -0.07996 -0.07998 4.26080 R5 2.05780 0.00000 0.00000 -0.00014 -0.00014 2.05766 R6 2.86236 0.00003 0.00000 0.00090 0.00077 2.86314 R7 2.61262 0.00002 0.00000 -0.00271 -0.00244 2.61018 R8 4.35720 0.00000 0.00000 0.07685 0.07678 4.43398 R9 2.05776 0.00000 0.00000 0.00018 0.00018 2.05794 R10 2.86203 0.00004 0.00000 -0.00142 -0.00157 2.86045 R11 2.05435 -0.00001 0.00000 0.00015 0.00015 2.05450 R12 2.04371 0.00001 0.00000 0.00123 0.00123 2.04494 R13 2.61399 0.00001 0.00000 -0.00116 -0.00165 2.61234 R14 2.63224 0.00000 0.00000 0.00823 0.00813 2.64037 R15 2.04333 -0.00001 0.00000 -0.00122 -0.00122 2.04211 R16 2.63142 -0.00001 0.00000 -0.00886 -0.00897 2.62245 R17 2.07556 0.00001 0.00000 0.00151 0.00151 2.07707 R18 2.07633 0.00000 0.00000 -0.00011 -0.00011 2.07622 R19 2.94394 -0.00008 0.00000 -0.00002 -0.00038 2.94355 R20 2.07551 0.00000 0.00000 -0.00155 -0.00155 2.07396 R21 2.07623 0.00001 0.00000 0.00010 0.00010 2.07633 R22 2.68660 -0.00047 0.00000 -0.01968 -0.01941 2.66719 R23 2.68258 0.00050 0.00000 0.01925 0.01950 2.70208 R24 2.08718 0.00000 0.00000 0.00041 0.00041 2.08759 R25 2.06666 0.00001 0.00000 0.00004 0.00004 2.06670 A1 2.06842 0.00002 0.00000 -0.00610 -0.00684 2.06158 A2 2.09691 -0.00001 0.00000 0.00487 0.00522 2.10213 A3 2.09030 0.00000 0.00000 0.00067 0.00108 2.09138 A4 1.70114 -0.00003 0.00000 0.01953 0.02000 1.72114 A5 2.07655 0.00000 0.00000 -0.00087 -0.00073 2.07581 A6 2.10516 -0.00001 0.00000 -0.01914 -0.02077 2.08439 A7 1.73608 -0.00001 0.00000 -0.01582 -0.01569 1.72039 A8 1.64540 0.00002 0.00000 0.03520 0.03499 1.68040 A9 2.02333 0.00002 0.00000 0.00345 0.00403 2.02736 A10 1.69759 -0.00004 0.00000 -0.02412 -0.02364 1.67395 A11 2.07742 0.00000 0.00000 -0.00032 -0.00016 2.07726 A12 2.10704 -0.00002 0.00000 0.01860 0.01692 2.12396 A13 1.73598 0.00002 0.00000 0.01607 0.01630 1.75228 A14 1.64126 0.00004 0.00000 -0.02991 -0.03025 1.61101 A15 2.02384 0.00001 0.00000 -0.00232 -0.00169 2.02215 A16 2.06931 -0.00001 0.00000 0.00594 0.00523 2.07454 A17 2.09027 0.00000 0.00000 -0.00049 -0.00011 2.09017 A18 2.09649 0.00001 0.00000 -0.00458 -0.00425 2.09224 A19 1.54820 -0.00001 0.00000 0.03348 0.03398 1.58219 A20 1.87013 0.00000 0.00000 0.01926 0.01799 1.88812 A21 1.78574 -0.00001 0.00000 -0.02481 -0.02402 1.76172 A22 2.21875 0.00004 0.00000 -0.00750 -0.00823 2.21052 A23 2.03173 0.00001 0.00000 -0.00437 -0.00426 2.02747 A24 1.90191 -0.00003 0.00000 -0.00581 -0.00577 1.89613 A25 1.86653 0.00000 0.00000 -0.01896 -0.02017 1.84636 A26 1.54242 0.00004 0.00000 -0.02987 -0.02930 1.51312 A27 1.78618 -0.00002 0.00000 0.01262 0.01334 1.79952 A28 2.22286 -0.00004 0.00000 0.00848 0.00772 2.23058 A29 1.90177 0.00003 0.00000 0.00564 0.00561 1.90738 A30 2.03287 0.00000 0.00000 0.00704 0.00696 2.03983 A31 1.92242 0.00002 0.00000 -0.00610 -0.00497 1.91745 A32 1.88640 0.00001 0.00000 0.01012 0.01124 1.89764 A33 1.96915 0.00000 0.00000 -0.00136 -0.00497 1.96418 A34 1.83781 0.00001 0.00000 -0.00504 -0.00558 1.83224 A35 1.93682 -0.00001 0.00000 0.00204 0.00294 1.93976 A36 1.90581 -0.00002 0.00000 0.00042 0.00165 1.90746 A37 1.96896 0.00003 0.00000 0.00082 -0.00295 1.96601 A38 1.92283 0.00001 0.00000 0.00717 0.00846 1.93129 A39 1.88574 -0.00001 0.00000 -0.01059 -0.00956 1.87617 A40 1.93658 -0.00002 0.00000 -0.00129 -0.00026 1.93632 A41 1.90598 -0.00003 0.00000 -0.00145 -0.00030 1.90568 A42 1.83836 0.00001 0.00000 0.00526 0.00471 1.84306 A43 1.84741 0.00014 0.00000 0.00646 0.00605 1.85346 A44 1.84864 -0.00015 0.00000 -0.00726 -0.00767 1.84096 A45 1.87302 0.00000 0.00000 -0.00080 -0.00080 1.87223 A46 1.91812 -0.00009 0.00000 0.00249 0.00254 1.92066 A47 1.91143 0.00004 0.00000 0.00882 0.00875 1.92019 A48 1.91774 0.00010 0.00000 0.00274 0.00279 1.92053 A49 1.91302 -0.00005 0.00000 -0.01225 -0.01230 1.90072 A50 1.92964 0.00001 0.00000 -0.00101 -0.00104 1.92861 D1 -1.15251 -0.00003 0.00000 -0.02009 -0.01981 -1.17232 D2 -2.98869 0.00001 0.00000 -0.01310 -0.01330 -3.00198 D3 0.58398 -0.00003 0.00000 0.02932 0.02860 0.61258 D4 1.73854 -0.00001 0.00000 -0.02250 -0.02209 1.71645 D5 -0.09764 0.00002 0.00000 -0.01551 -0.01557 -0.11322 D6 -2.80817 -0.00001 0.00000 0.02691 0.02632 -2.78184 D7 -0.00155 0.00001 0.00000 0.01756 0.01754 0.01599 D8 2.89240 0.00002 0.00000 0.02078 0.02091 2.91331 D9 -2.89357 0.00000 0.00000 0.01934 0.01918 -2.87439 D10 0.00038 0.00000 0.00000 0.02256 0.02256 0.02294 D11 -3.04230 0.00003 0.00000 -0.04856 -0.04834 -3.09064 D12 0.99517 -0.00001 0.00000 -0.05737 -0.05772 0.93744 D13 -1.00424 0.00004 0.00000 -0.04735 -0.04732 -1.05156 D14 -0.92790 0.00001 0.00000 -0.04814 -0.04778 -0.97569 D15 3.10957 -0.00002 0.00000 -0.05695 -0.05717 3.05240 D16 1.11016 0.00002 0.00000 -0.04693 -0.04677 1.06340 D17 1.11751 0.00004 0.00000 -0.03933 -0.03862 1.07889 D18 -1.12821 0.00001 0.00000 -0.04813 -0.04800 -1.17621 D19 -3.12762 0.00005 0.00000 -0.03811 -0.03760 3.11797 D20 -0.55584 0.00002 0.00000 -0.12613 -0.12600 -0.68184 D21 -2.73059 0.00002 0.00000 -0.13051 -0.12996 -2.86055 D22 1.55287 0.00000 0.00000 -0.13468 -0.13466 1.41821 D23 1.21191 -0.00001 0.00000 -0.08507 -0.08566 1.12625 D24 -0.96284 -0.00001 0.00000 -0.08946 -0.08962 -1.05246 D25 -2.96256 -0.00003 0.00000 -0.09362 -0.09432 -3.05688 D26 3.00431 -0.00001 0.00000 -0.08413 -0.08432 2.91999 D27 0.82956 -0.00001 0.00000 -0.08852 -0.08828 0.74128 D28 -1.17016 -0.00003 0.00000 -0.09268 -0.09298 -1.26314 D29 1.15121 0.00002 0.00000 -0.01751 -0.01785 1.13337 D30 -1.74183 0.00001 0.00000 -0.02134 -0.02183 -1.76366 D31 2.98536 0.00002 0.00000 -0.01336 -0.01307 2.97229 D32 0.09232 0.00001 0.00000 -0.01720 -0.01706 0.07526 D33 -0.57857 0.00000 0.00000 0.02877 0.02949 -0.54908 D34 2.81157 0.00000 0.00000 0.02494 0.02550 2.83707 D35 -0.99725 -0.00003 0.00000 -0.05934 -0.05901 -1.05626 D36 3.03876 0.00001 0.00000 -0.05344 -0.05355 2.98521 D37 1.00084 0.00000 0.00000 -0.05477 -0.05481 0.94603 D38 -3.11157 -0.00002 0.00000 -0.05646 -0.05628 3.11534 D39 0.92444 0.00002 0.00000 -0.05056 -0.05082 0.87362 D40 -1.11348 0.00001 0.00000 -0.05189 -0.05208 -1.16556 D41 1.12664 -0.00004 0.00000 -0.05004 -0.05021 1.07642 D42 -1.12054 -0.00001 0.00000 -0.04414 -0.04476 -1.16530 D43 3.12472 -0.00001 0.00000 -0.04546 -0.04602 3.07870 D44 2.72058 -0.00001 0.00000 -0.12849 -0.12900 2.59158 D45 -1.56338 0.00001 0.00000 -0.13210 -0.13207 -1.69546 D46 0.54569 0.00000 0.00000 -0.12551 -0.12544 0.42025 D47 0.95922 0.00002 0.00000 -0.08503 -0.08492 0.87430 D48 2.95844 0.00004 0.00000 -0.08863 -0.08799 2.87045 D49 -1.21567 0.00002 0.00000 -0.08204 -0.08136 -1.29703 D50 -0.83104 -0.00003 0.00000 -0.08733 -0.08752 -0.91856 D51 1.16819 -0.00001 0.00000 -0.09093 -0.09060 1.07759 D52 -3.00593 -0.00002 0.00000 -0.08434 -0.08396 -3.08989 D53 0.00129 0.00002 0.00000 0.06885 0.06883 0.07013 D54 1.76864 0.00005 0.00000 0.01682 0.01632 1.78495 D55 -1.91742 0.00004 0.00000 0.06085 0.06070 -1.85672 D56 -1.77490 0.00003 0.00000 0.01140 0.01191 -1.76300 D57 -0.00756 0.00006 0.00000 -0.04063 -0.04061 -0.04817 D58 2.58957 0.00004 0.00000 0.00339 0.00377 2.59334 D59 1.92127 -0.00001 0.00000 0.04688 0.04705 1.96832 D60 -2.59457 0.00002 0.00000 -0.00515 -0.00547 -2.60004 D61 0.00256 0.00000 0.00000 0.03887 0.03891 0.04147 D62 2.15653 0.00003 0.00000 -0.01824 -0.01896 2.13757 D63 -2.47317 0.00001 0.00000 0.00619 0.00644 -2.46673 D64 0.18052 0.00005 0.00000 -0.02607 -0.02591 0.15461 D65 -2.15702 0.00003 0.00000 -0.01863 -0.01777 -2.17479 D66 -0.18490 0.00003 0.00000 -0.03191 -0.03207 -0.21697 D67 2.47879 0.00000 0.00000 0.00729 0.00717 2.48596 D68 0.00587 -0.00001 0.00000 0.16111 0.16093 0.16680 D69 2.17309 0.00001 0.00000 0.17018 0.16968 2.34276 D70 -2.09126 0.00000 0.00000 0.17496 0.17507 -1.91619 D71 -2.16113 -0.00002 0.00000 0.16860 0.16894 -1.99219 D72 0.00609 0.00000 0.00000 0.17767 0.17768 0.18377 D73 2.02493 -0.00001 0.00000 0.18245 0.18307 2.20800 D74 2.10384 -0.00001 0.00000 0.17330 0.17305 2.27689 D75 -2.01213 0.00000 0.00000 0.18237 0.18180 -1.83034 D76 0.00671 -0.00001 0.00000 0.18715 0.18719 0.19389 D77 -0.29335 -0.00003 0.00000 0.00636 0.00623 -0.28712 D78 1.79143 0.00004 0.00000 0.01058 0.01054 1.80198 D79 -2.36874 0.00001 0.00000 0.01660 0.01659 -2.35215 D80 0.29501 0.00000 0.00000 0.01558 0.01571 0.31072 D81 -1.79001 0.00006 0.00000 0.01152 0.01156 -1.77845 D82 2.36939 0.00003 0.00000 0.01891 0.01895 2.38833 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.291022 0.001800 NO RMS Displacement 0.061157 0.001200 NO Predicted change in Energy=-9.273700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748581 -0.693854 1.520496 2 6 0 1.055126 -1.352410 0.342457 3 6 0 1.157695 1.376709 0.367254 4 6 0 0.812796 0.716674 1.530544 5 1 0 0.247333 -1.218013 2.330109 6 1 0 0.379015 1.270704 2.359325 7 6 0 -0.696028 -0.659481 -0.897329 8 1 0 -0.365531 -1.269720 -1.727627 9 6 0 -0.736385 0.721606 -0.852878 10 1 0 -0.411222 1.418540 -1.612045 11 1 0 1.054390 2.459947 0.323999 12 1 0 0.884122 -2.425901 0.279147 13 6 0 2.098766 0.762202 -0.646657 14 1 0 1.830858 1.100157 -1.657654 15 1 0 3.109630 1.156485 -0.473990 16 6 0 2.132065 -0.792939 -0.564593 17 1 0 2.066594 -1.240042 -1.564743 18 1 0 3.102748 -1.112551 -0.161032 19 8 0 -1.764835 -1.161760 -0.150601 20 8 0 -1.787937 1.123520 -0.041380 21 6 0 -2.572963 -0.051649 0.176014 22 1 0 -3.469313 -0.032840 -0.469415 23 1 0 -2.860890 -0.095404 1.230173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383995 0.000000 3 C 2.405114 2.731158 0.000000 4 C 1.412025 2.398204 1.381248 0.000000 5 H 1.086952 2.149733 3.378481 2.168424 0.000000 6 H 2.167879 3.377219 2.141477 1.087194 2.492369 7 C 2.816728 2.254719 3.030103 3.172526 3.408554 8 H 3.481834 2.512041 3.703016 3.993732 4.104082 9 C 3.137125 2.989962 2.346363 2.842655 3.855026 10 H 3.952235 3.694376 2.526038 3.444808 4.788077 11 H 3.386973 3.812402 1.089012 2.133804 4.266521 12 H 2.135253 1.088868 3.813456 3.383321 2.463927 13 C 2.939328 2.557169 1.513687 2.529031 4.026187 14 H 3.806631 3.258418 2.151716 3.368697 4.876855 15 H 3.602260 3.343969 2.136876 3.080104 4.657676 16 C 2.504285 1.515106 2.554429 2.899829 3.480259 17 H 3.399143 2.161736 3.377291 3.870601 4.298844 18 H 2.923174 2.122213 3.202926 3.383988 3.790817 19 O 3.054302 2.869082 3.905532 3.605405 3.194668 20 O 3.489446 3.789534 2.984600 3.065988 3.905005 21 C 3.640429 3.857812 3.999323 3.726719 3.735586 22 H 4.710342 4.782357 4.908772 4.785192 4.801607 23 H 3.670247 4.207527 4.365864 3.774342 3.482981 6 7 8 9 10 6 H 0.000000 7 C 3.935368 0.000000 8 H 4.869422 1.082134 0.000000 9 C 3.444398 1.382390 2.206376 0.000000 10 H 4.051926 2.215875 2.691132 1.080640 0.000000 11 H 2.452138 3.779740 4.487289 2.759302 2.642122 12 H 4.271669 2.645980 2.631640 3.716762 4.475963 13 C 3.500292 3.145614 3.371937 2.842930 2.768174 14 H 4.274699 3.171683 3.231925 2.716928 2.265032 15 H 3.936620 4.237922 4.419821 3.889023 3.709479 16 C 3.985110 2.850726 2.796060 3.256525 3.529320 17 H 4.954803 2.900789 2.437754 3.494496 3.634538 18 H 4.410309 3.895909 3.808921 4.310652 4.567258 19 O 4.100329 1.397224 2.111094 2.257869 3.259760 20 O 3.237396 2.259204 3.254883 1.387742 2.109353 21 C 3.902517 2.245976 3.159161 2.242669 3.167292 22 H 4.950820 2.875221 3.570214 2.860966 3.572678 23 H 3.692996 3.087243 4.044059 3.085471 4.046122 11 12 13 14 15 11 H 0.000000 12 H 4.889020 0.000000 13 C 2.217032 3.535035 0.000000 14 H 2.525644 4.132867 1.099137 0.000000 15 H 2.561213 4.284109 1.098690 1.743413 0.000000 16 C 3.540092 2.221672 1.557660 2.206653 2.182681 17 H 4.275725 2.490869 2.202929 2.353877 2.832138 18 H 4.146537 2.615520 2.181401 2.958658 2.290528 19 O 4.614113 2.966430 4.344550 4.507381 5.407333 20 O 3.162019 4.454327 3.950110 3.963403 4.916747 21 C 4.414488 4.195134 4.812919 4.907406 5.845850 22 H 5.225646 5.023891 5.627344 5.548640 6.685582 23 H 4.762393 4.512292 5.371793 5.637500 6.333917 16 17 18 19 20 16 C 0.000000 17 H 1.097491 0.000000 18 H 1.098744 1.749363 0.000000 19 O 3.936146 4.084822 4.867843 0.000000 20 O 4.394654 4.771213 5.378953 2.288005 0.000000 21 C 4.820301 5.095881 5.783840 1.411416 1.429877 22 H 5.653516 5.770905 6.667298 2.069142 2.085043 23 H 5.351387 5.779433 6.207658 2.060337 2.062486 21 22 23 21 C 0.000000 22 H 1.104706 0.000000 23 H 1.093649 1.806292 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 -0.765521 0.638468 1.490291 2 6 0 -1.028791 1.352986 0.334612 3 6 0 -1.173243 -1.372553 0.235649 4 6 0 -0.851298 -0.769905 1.436071 5 1 0 -0.279402 1.118349 2.335789 6 1 0 -0.449443 -1.366770 2.251091 7 6 0 0.745903 0.686593 -0.886101 8 1 0 0.448171 1.337985 -1.697310 9 6 0 0.764119 -0.695588 -0.901790 10 1 0 0.449965 -1.353145 -1.699730 11 1 0 -1.085141 -2.454394 0.147298 12 1 0 -0.839872 2.425284 0.323644 13 6 0 -2.076003 -0.698869 -0.775501 14 1 0 -1.784875 -0.996482 -1.792739 15 1 0 -3.097170 -1.083781 -0.648295 16 6 0 -2.088098 0.851511 -0.625565 17 1 0 -1.987747 1.340927 -1.602748 18 1 0 -3.064817 1.168928 -0.235047 19 8 0 1.800730 1.138106 -0.088786 20 8 0 1.786215 -1.149838 -0.080326 21 6 0 2.582477 0.001682 0.210394 22 1 0 3.496256 -0.003438 -0.410377 23 1 0 2.841239 -0.005557 1.272965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9563383 1.0013759 0.9296485 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6006706481 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.018317 -0.000710 0.006546 Ang= -2.23 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=164757868. 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) = -500.490303834 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457720 0.000620935 0.000158953 2 6 0.000550576 -0.000789500 0.000319076 3 6 -0.000097691 0.000414636 -0.000244209 4 6 0.000279793 -0.000445983 0.000283765 5 1 0.000029810 0.000034381 0.000011068 6 1 -0.000106049 -0.000026232 -0.000025747 7 6 -0.000606523 -0.000399645 0.000024098 8 1 0.000042322 -0.000045870 0.000188696 9 6 0.000986584 0.001400890 -0.000019678 10 1 -0.000189663 0.000112279 -0.000043524 11 1 -0.000056551 0.000016033 0.000060258 12 1 0.000087692 -0.000021859 -0.000004942 13 6 0.000134516 -0.000705735 -0.000253973 14 1 0.000236811 -0.000144791 -0.000125294 15 1 0.000099637 -0.000282792 0.000418066 16 6 0.000056975 0.000884089 -0.000278648 17 1 -0.000311005 0.000210610 -0.000150913 18 1 0.000147125 0.000160187 -0.000211795 19 8 0.001586932 -0.003267477 -0.000498475 20 8 -0.002437504 -0.003105890 -0.000561704 21 6 -0.000183158 0.004881992 0.001177346 22 1 0.000345728 0.000889994 -0.000194458 23 1 -0.000138636 -0.000390252 -0.000027968 ------------------------------------------------------------------- Cartesian Forces: Max 0.004881992 RMS 0.000960151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003349774 RMS 0.000428684 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00063 0.00323 0.00431 0.00537 Eigenvalues --- 0.01343 0.01457 0.01501 0.01620 0.02312 Eigenvalues --- 0.02428 0.02542 0.02860 0.03175 0.03545 Eigenvalues --- 0.03646 0.04081 0.04360 0.04696 0.05172 Eigenvalues --- 0.05196 0.05470 0.07085 0.07227 0.07510 Eigenvalues --- 0.07512 0.07951 0.08545 0.09157 0.09642 Eigenvalues --- 0.10052 0.10278 0.10668 0.11094 0.11807 Eigenvalues --- 0.11868 0.12662 0.14553 0.18551 0.18979 Eigenvalues --- 0.23756 0.25479 0.25807 0.25826 0.28634 Eigenvalues --- 0.29424 0.29890 0.30412 0.31513 0.31911 Eigenvalues --- 0.31954 0.32773 0.33990 0.35270 0.35273 Eigenvalues --- 0.35972 0.36064 0.37678 0.38794 0.39183 Eigenvalues --- 0.41532 0.41585 0.43862 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.56930 -0.55959 0.17221 -0.16986 0.15547 D67 R13 D33 D3 D54 1 -0.15200 0.12240 -0.11803 0.11600 0.11402 RFO step: Lambda0=2.735718373D-07 Lambda=-4.37274822D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03712324 RMS(Int)= 0.00085176 Iteration 2 RMS(Cart)= 0.00105226 RMS(Int)= 0.00025198 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61537 0.00038 0.00000 -0.00153 -0.00143 2.61394 R2 2.66834 -0.00027 0.00000 -0.00168 -0.00143 2.66691 R3 2.05404 -0.00002 0.00000 0.00019 0.00019 2.05423 R4 4.26080 0.00027 0.00000 0.06469 0.06469 4.32549 R5 2.05766 0.00001 0.00000 -0.00003 -0.00003 2.05763 R6 2.86314 0.00047 0.00000 -0.00009 -0.00016 2.86298 R7 2.61018 0.00031 0.00000 0.00258 0.00272 2.61290 R8 4.43398 0.00015 0.00000 -0.06254 -0.06258 4.37140 R9 2.05794 0.00002 0.00000 -0.00004 -0.00004 2.05790 R10 2.86045 0.00042 0.00000 0.00185 0.00178 2.86224 R11 2.05450 0.00001 0.00000 -0.00017 -0.00017 2.05433 R12 2.04494 -0.00011 0.00000 -0.00110 -0.00110 2.04384 R13 2.61234 0.00085 0.00000 0.00280 0.00265 2.61499 R14 2.64037 0.00033 0.00000 -0.00603 -0.00606 2.63431 R15 2.04211 0.00005 0.00000 0.00114 0.00114 2.04325 R16 2.62245 0.00021 0.00000 0.00687 0.00685 2.62930 R17 2.07707 0.00001 0.00000 -0.00091 -0.00091 2.07616 R18 2.07622 0.00006 0.00000 0.00002 0.00002 2.07624 R19 2.94355 -0.00082 0.00000 -0.00098 -0.00115 2.94240 R20 2.07396 0.00007 0.00000 0.00099 0.00099 2.07494 R21 2.07633 0.00001 0.00000 0.00004 0.00004 2.07637 R22 2.66719 0.00335 0.00000 0.01776 0.01782 2.68501 R23 2.70208 -0.00298 0.00000 -0.01808 -0.01802 2.68406 R24 2.08759 -0.00015 0.00000 -0.00042 -0.00042 2.08717 R25 2.06670 0.00002 0.00000 -0.00021 -0.00021 2.06649 A1 2.06158 -0.00001 0.00000 0.00567 0.00540 2.06698 A2 2.10213 0.00003 0.00000 -0.00356 -0.00344 2.09869 A3 2.09138 0.00000 0.00000 -0.00095 -0.00080 2.09058 A4 1.72114 -0.00002 0.00000 -0.01600 -0.01579 1.70535 A5 2.07581 0.00006 0.00000 0.00158 0.00163 2.07745 A6 2.08439 -0.00011 0.00000 0.01456 0.01377 2.09816 A7 1.72039 0.00000 0.00000 0.00975 0.00976 1.73016 A8 1.68040 -0.00008 0.00000 -0.02428 -0.02424 1.65615 A9 2.02736 0.00009 0.00000 -0.00201 -0.00184 2.02552 A10 1.67395 0.00006 0.00000 0.01636 0.01658 1.69052 A11 2.07726 -0.00001 0.00000 -0.00081 -0.00079 2.07647 A12 2.12396 -0.00015 0.00000 -0.01025 -0.01097 2.11299 A13 1.75228 -0.00005 0.00000 -0.00909 -0.00902 1.74326 A14 1.61101 0.00003 0.00000 0.02141 0.02129 1.63230 A15 2.02215 0.00014 0.00000 0.00020 0.00039 2.02254 A16 2.07454 0.00009 0.00000 -0.00339 -0.00363 2.07092 A17 2.09017 -0.00006 0.00000 -0.00031 -0.00018 2.08999 A18 2.09224 -0.00003 0.00000 0.00241 0.00251 2.09476 A19 1.58219 -0.00011 0.00000 -0.02576 -0.02555 1.55664 A20 1.88812 -0.00005 0.00000 -0.01419 -0.01462 1.87350 A21 1.76172 0.00023 0.00000 0.01473 0.01501 1.77673 A22 2.21052 -0.00004 0.00000 0.00768 0.00723 2.21776 A23 2.02747 -0.00005 0.00000 0.00319 0.00317 2.03064 A24 1.89613 0.00007 0.00000 0.00552 0.00552 1.90166 A25 1.84636 -0.00012 0.00000 0.01677 0.01635 1.86271 A26 1.51312 0.00000 0.00000 0.02249 0.02272 1.53583 A27 1.79952 0.00046 0.00000 -0.00530 -0.00502 1.79451 A28 2.23058 0.00015 0.00000 -0.00602 -0.00653 2.22405 A29 1.90738 -0.00028 0.00000 -0.00593 -0.00600 1.90139 A30 2.03983 0.00000 0.00000 -0.00575 -0.00592 2.03391 A31 1.91745 0.00008 0.00000 0.00267 0.00310 1.92056 A32 1.89764 0.00004 0.00000 -0.00792 -0.00748 1.89016 A33 1.96418 0.00011 0.00000 0.00545 0.00406 1.96824 A34 1.83224 0.00011 0.00000 0.00468 0.00447 1.83670 A35 1.93976 -0.00013 0.00000 -0.00289 -0.00254 1.93722 A36 1.90746 -0.00021 0.00000 -0.00229 -0.00182 1.90564 A37 1.96601 0.00017 0.00000 0.00477 0.00335 1.96936 A38 1.93129 0.00004 0.00000 -0.00582 -0.00533 1.92596 A39 1.87617 0.00005 0.00000 0.00541 0.00579 1.88197 A40 1.93632 -0.00012 0.00000 -0.00072 -0.00033 1.93599 A41 1.90568 -0.00024 0.00000 -0.00145 -0.00102 1.90466 A42 1.84306 0.00010 0.00000 -0.00240 -0.00261 1.84045 A43 1.85346 -0.00089 0.00000 -0.00651 -0.00666 1.84680 A44 1.84096 0.00105 0.00000 0.00683 0.00673 1.84769 A45 1.87223 0.00013 0.00000 0.00060 0.00058 1.87281 A46 1.92066 0.00050 0.00000 -0.00231 -0.00230 1.91836 A47 1.92019 -0.00021 0.00000 -0.00763 -0.00765 1.91253 A48 1.92053 -0.00106 0.00000 -0.00344 -0.00343 1.91710 A49 1.90072 0.00050 0.00000 0.01125 0.01125 1.91196 A50 1.92861 0.00013 0.00000 0.00160 0.00159 1.93019 D1 -1.17232 -0.00007 0.00000 0.01145 0.01150 -1.16081 D2 -3.00198 -0.00008 0.00000 0.00924 0.00915 -2.99284 D3 0.61258 -0.00021 0.00000 -0.02295 -0.02324 0.58934 D4 1.71645 0.00002 0.00000 0.01647 0.01660 1.73305 D5 -0.11322 0.00001 0.00000 0.01426 0.01424 -0.09898 D6 -2.78184 -0.00012 0.00000 -0.01793 -0.01815 -2.79999 D7 0.01599 0.00003 0.00000 -0.00466 -0.00466 0.01133 D8 2.91331 0.00004 0.00000 -0.01022 -0.01015 2.90316 D9 -2.87439 -0.00007 0.00000 -0.00925 -0.00933 -2.88372 D10 0.02294 -0.00006 0.00000 -0.01482 -0.01482 0.00812 D11 -3.09064 -0.00004 0.00000 0.02613 0.02628 -3.06436 D12 0.93744 0.00007 0.00000 0.03292 0.03273 0.97018 D13 -1.05156 -0.00009 0.00000 0.02530 0.02530 -1.02627 D14 -0.97569 0.00003 0.00000 0.02611 0.02630 -0.94939 D15 3.05240 0.00014 0.00000 0.03291 0.03275 3.08516 D16 1.06340 -0.00002 0.00000 0.02528 0.02531 1.08871 D17 1.07889 0.00010 0.00000 0.02049 0.02078 1.09967 D18 -1.17621 0.00021 0.00000 0.02728 0.02723 -1.14898 D19 3.11797 0.00005 0.00000 0.01966 0.01979 3.13776 D20 -0.68184 0.00021 0.00000 0.08073 0.08076 -0.60108 D21 -2.86055 0.00021 0.00000 0.08259 0.08280 -2.77775 D22 1.41821 0.00005 0.00000 0.08544 0.08545 1.50367 D23 1.12625 0.00011 0.00000 0.05083 0.05058 1.17683 D24 -1.05246 0.00012 0.00000 0.05269 0.05262 -0.99984 D25 -3.05688 -0.00005 0.00000 0.05554 0.05527 -3.00161 D26 2.91999 0.00009 0.00000 0.04862 0.04854 2.96854 D27 0.74128 0.00009 0.00000 0.05048 0.05058 0.79186 D28 -1.26314 -0.00007 0.00000 0.05334 0.05324 -1.20990 D29 1.13337 0.00008 0.00000 0.01127 0.01116 1.14453 D30 -1.76366 0.00008 0.00000 0.01724 0.01705 -1.74661 D31 2.97229 0.00006 0.00000 0.01027 0.01039 2.98268 D32 0.07526 0.00005 0.00000 0.01624 0.01628 0.09155 D33 -0.54908 0.00004 0.00000 -0.02274 -0.02244 -0.57152 D34 2.83707 0.00003 0.00000 -0.01678 -0.01655 2.82053 D35 -1.05626 0.00012 0.00000 0.03308 0.03323 -1.02303 D36 2.98521 -0.00002 0.00000 0.02978 0.02966 3.01487 D37 0.94603 -0.00005 0.00000 0.03076 0.03075 0.97677 D38 3.11534 0.00012 0.00000 0.03150 0.03162 -3.13623 D39 0.87362 -0.00002 0.00000 0.02820 0.02806 0.90167 D40 -1.16556 -0.00004 0.00000 0.02919 0.02914 -1.13642 D41 1.07642 -0.00002 0.00000 0.02771 0.02774 1.10416 D42 -1.16530 -0.00016 0.00000 0.02441 0.02417 -1.14113 D43 3.07870 -0.00019 0.00000 0.02540 0.02526 3.10396 D44 2.59158 0.00000 0.00000 0.08108 0.08088 2.67246 D45 -1.69546 0.00020 0.00000 0.08373 0.08373 -1.61173 D46 0.42025 0.00002 0.00000 0.07890 0.07889 0.49914 D47 0.87430 -0.00007 0.00000 0.04959 0.04963 0.92393 D48 2.87045 0.00013 0.00000 0.05224 0.05247 2.92293 D49 -1.29703 -0.00004 0.00000 0.04742 0.04764 -1.24939 D50 -0.91856 -0.00005 0.00000 0.04893 0.04887 -0.86969 D51 1.07759 0.00015 0.00000 0.05157 0.05171 1.12931 D52 -3.08989 -0.00002 0.00000 0.04675 0.04688 -3.04301 D53 0.07013 -0.00009 0.00000 -0.03919 -0.03919 0.03094 D54 1.78495 -0.00013 0.00000 0.00208 0.00186 1.78681 D55 -1.85672 -0.00044 0.00000 -0.03860 -0.03861 -1.89533 D56 -1.76300 0.00012 0.00000 0.00384 0.00406 -1.75893 D57 -0.04817 0.00009 0.00000 0.04511 0.04511 -0.00306 D58 2.59334 -0.00022 0.00000 0.00443 0.00464 2.59798 D59 1.96832 0.00018 0.00000 -0.02632 -0.02628 1.94204 D60 -2.60004 0.00014 0.00000 0.01496 0.01477 -2.58527 D61 0.04147 -0.00017 0.00000 -0.02572 -0.02570 0.01577 D62 2.13757 -0.00020 0.00000 0.01226 0.01203 2.14960 D63 -2.46673 -0.00022 0.00000 -0.00876 -0.00864 -2.47537 D64 0.15461 -0.00027 0.00000 0.01943 0.01948 0.17409 D65 -2.17479 0.00002 0.00000 0.00384 0.00413 -2.17066 D66 -0.21697 -0.00001 0.00000 0.01796 0.01787 -0.19910 D67 2.48596 -0.00022 0.00000 -0.01779 -0.01783 2.46813 D68 0.16680 -0.00013 0.00000 -0.10020 -0.10026 0.06655 D69 2.34276 -0.00005 0.00000 -0.10484 -0.10502 2.23774 D70 -1.91619 -0.00014 0.00000 -0.10903 -0.10899 -2.02518 D71 -1.99219 -0.00023 0.00000 -0.10556 -0.10543 -2.09762 D72 0.18377 -0.00014 0.00000 -0.11020 -0.11020 0.07357 D73 2.20800 -0.00024 0.00000 -0.11439 -0.11416 2.09384 D74 2.27689 -0.00016 0.00000 -0.10823 -0.10833 2.16856 D75 -1.83034 -0.00008 0.00000 -0.11287 -0.11309 -1.94343 D76 0.19389 -0.00017 0.00000 -0.11706 -0.11706 0.07684 D77 -0.28712 0.00024 0.00000 -0.00855 -0.00858 -0.29570 D78 1.80198 -0.00068 0.00000 -0.01364 -0.01366 1.78832 D79 -2.35215 -0.00033 0.00000 -0.01818 -0.01816 -2.37031 D80 0.31072 -0.00013 0.00000 -0.00538 -0.00534 0.30538 D81 -1.77845 -0.00021 0.00000 -0.00101 -0.00099 -1.77944 D82 2.38833 -0.00003 0.00000 -0.00798 -0.00797 2.38036 Item Value Threshold Converged? Maximum Force 0.003350 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.179399 0.001800 NO RMS Displacement 0.037093 0.001200 NO Predicted change in Energy=-2.662615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771814 -0.700300 1.527547 2 6 0 1.089982 -1.362517 0.355548 3 6 0 1.126049 1.370107 0.360122 4 6 0 0.797711 0.710728 1.530264 5 1 0 0.291925 -1.233088 2.344568 6 1 0 0.344106 1.256960 2.353474 7 6 0 -0.709728 -0.678089 -0.882152 8 1 0 -0.375780 -1.313777 -1.690940 9 6 0 -0.723533 0.705456 -0.859878 10 1 0 -0.401875 1.378534 -1.642557 11 1 0 1.003392 2.451079 0.311515 12 1 0 0.938847 -2.439363 0.299375 13 6 0 2.107837 0.771099 -0.625466 14 1 0 1.896218 1.139413 -1.638680 15 1 0 3.111428 1.148077 -0.384970 16 6 0 2.123791 -0.785462 -0.589724 17 1 0 1.994634 -1.202182 -1.597342 18 1 0 3.113074 -1.127830 -0.255966 19 8 0 -1.776479 -1.153920 -0.121294 20 8 0 -1.785146 1.133851 -0.069082 21 6 0 -2.578893 -0.018865 0.172961 22 1 0 -3.467743 -0.006377 -0.482537 23 1 0 -2.877016 -0.043554 1.224789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383237 0.000000 3 C 2.403112 2.732865 0.000000 4 C 1.411268 2.400776 1.382685 0.000000 5 H 1.087051 2.147056 3.377930 2.167332 0.000000 6 H 2.167015 3.377824 2.144222 1.087107 2.490610 7 C 2.828800 2.288951 3.018017 3.165586 3.423895 8 H 3.471597 2.517726 3.696698 3.981439 4.091169 9 C 3.148335 3.007093 2.313247 2.833195 3.880410 10 H 3.968458 3.705593 2.518996 3.457132 4.816544 11 H 3.385787 3.814832 1.088994 2.134591 4.267619 12 H 2.135567 1.088851 3.814551 3.384978 2.460980 13 C 2.930092 2.559440 1.514630 2.523341 4.016890 14 H 3.830643 3.299487 2.154435 3.381227 4.905995 15 H 3.542318 3.307217 2.132180 3.035240 4.590198 16 C 2.513550 1.515022 2.558158 2.914004 3.488004 17 H 3.392949 2.158212 3.347054 3.856652 4.294046 18 H 2.974089 2.126482 3.250773 3.454247 3.838326 19 O 3.068916 2.913330 3.876486 3.582040 3.219478 20 O 3.528651 3.831256 2.952132 3.067261 3.967660 21 C 3.677838 3.911443 3.961169 3.711608 3.798922 22 H 4.742975 4.828495 4.869056 4.770713 4.861321 23 H 3.719803 4.269932 4.332506 3.763758 3.565260 6 7 8 9 10 6 H 0.000000 7 C 3.914621 0.000000 8 H 4.846050 1.081553 0.000000 9 C 3.430691 1.383794 2.211085 0.000000 10 H 4.066882 2.214202 2.692872 1.081242 0.000000 11 H 2.455642 3.761823 4.481749 2.720594 2.635056 12 H 4.270344 2.686240 2.637525 3.741292 4.488315 13 C 3.495839 3.178790 3.413252 2.841815 2.775266 14 H 4.284876 3.265976 3.344076 2.767299 2.310503 15 H 3.894740 4.264188 4.463955 3.889521 3.738707 16 C 4.000147 2.850591 2.782023 3.225380 3.488599 17 H 4.937668 2.846004 2.374885 3.401671 3.522129 18 H 4.490388 3.899768 3.777013 4.294788 4.534243 19 O 4.053850 1.394016 2.109811 2.260859 3.258390 20 O 3.227638 2.258481 3.256933 1.391367 2.109297 21 C 3.863456 2.245355 3.163010 2.243604 3.160417 22 H 4.916215 2.866625 3.567880 2.860031 3.558535 23 H 3.652519 3.088524 4.046125 3.089392 4.046027 11 12 13 14 15 11 H 0.000000 12 H 4.890883 0.000000 13 C 2.218121 3.539623 0.000000 14 H 2.514133 4.180940 1.098654 0.000000 15 H 2.574241 4.249489 1.098702 1.746024 0.000000 16 C 3.541570 2.220356 1.557053 2.203915 2.180807 17 H 4.239411 2.498567 2.202542 2.344027 2.870677 18 H 4.193016 2.599190 2.180129 2.921135 2.279561 19 O 4.572857 3.033533 4.364378 4.588087 5.409284 20 O 3.107393 4.508187 3.949236 4.002013 4.906773 21 C 4.353457 4.271918 4.819436 4.964904 5.835477 22 H 5.163396 5.094001 5.631340 5.605495 6.680402 23 H 4.702641 4.599685 5.379207 5.690574 6.314489 16 17 18 19 20 16 C 0.000000 17 H 1.098012 0.000000 18 H 1.098768 1.748063 0.000000 19 O 3.945542 4.049981 4.891477 0.000000 20 O 4.385729 4.698868 5.398396 2.288382 0.000000 21 C 4.825412 5.044934 5.814832 1.420846 1.420342 22 H 5.646567 5.701781 6.679532 2.075506 2.074174 23 H 5.371309 5.748027 6.264940 2.063016 2.062175 21 22 23 21 C 0.000000 22 H 1.104485 0.000000 23 H 1.093540 1.807015 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 -0.796932 0.676125 1.478378 2 6 0 -1.077716 1.361829 0.310339 3 6 0 -1.128677 -1.370148 0.262787 4 6 0 -0.830528 -0.734532 1.453970 5 1 0 -0.337837 1.190817 2.318618 6 1 0 -0.403719 -1.298614 2.279469 7 6 0 0.753078 0.689776 -0.887925 8 1 0 0.445945 1.342318 -1.693912 9 6 0 0.758756 -0.694002 -0.891137 10 1 0 0.456078 -1.350535 -1.695148 11 1 0 -1.010523 -2.450743 0.197507 12 1 0 -0.919207 2.438614 0.278658 13 6 0 -2.078493 -0.747152 -0.739126 14 1 0 -1.839850 -1.097875 -1.752577 15 1 0 -3.090603 -1.122552 -0.534543 16 6 0 -2.087049 0.808546 -0.674758 17 1 0 -1.926748 1.243095 -1.670299 18 1 0 -3.083646 1.150542 -0.363109 19 8 0 1.800091 1.145076 -0.088083 20 8 0 1.794881 -1.143280 -0.078428 21 6 0 2.587570 0.000014 0.207744 22 1 0 3.494803 -0.005604 -0.422165 23 1 0 2.855483 0.003432 1.267952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538935 0.9989216 0.9273117 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1462508618 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.011147 0.000555 -0.004567 Ang= 1.38 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=164757868. 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) = -500.490554256 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 0.000028787 -0.000092295 -0.000038462 2 6 0.000018224 0.000075969 -0.000007914 3 6 -0.000096766 -0.000087277 0.000035798 4 6 0.000045824 0.000117379 -0.000050894 5 1 0.000003632 -0.000001091 -0.000006034 6 1 -0.000000507 0.000011211 -0.000001553 7 6 -0.000004593 0.000158252 -0.000009975 8 1 -0.000022626 0.000007200 -0.000021063 9 6 0.000189748 -0.000289046 -0.000168582 10 1 0.000071317 -0.000032593 -0.000001355 11 1 -0.000056683 -0.000012673 -0.000035321 12 1 0.000049992 -0.000004351 0.000025173 13 6 -0.000069430 0.000136139 0.000007373 14 1 0.000095651 0.000068260 0.000011814 15 1 -0.000029104 0.000003195 0.000077488 16 6 0.000003928 -0.000132766 0.000083741 17 1 -0.000108299 0.000010843 0.000017384 18 1 0.000010023 -0.000087583 -0.000111649 19 8 -0.000145358 0.000380654 0.000054415 20 8 0.000064332 0.000261212 0.000140676 21 6 -0.000013972 -0.000422403 -0.000031069 22 1 -0.000027310 -0.000111989 0.000011623 23 1 -0.000006809 0.000043753 0.000018385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422403 RMS 0.000107655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325490 RMS 0.000054267 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03879 0.00051 0.00341 0.00429 0.00538 Eigenvalues --- 0.01343 0.01457 0.01501 0.01620 0.02313 Eigenvalues --- 0.02428 0.02543 0.02861 0.03176 0.03547 Eigenvalues --- 0.03650 0.04083 0.04361 0.04699 0.05175 Eigenvalues --- 0.05201 0.05475 0.07088 0.07231 0.07511 Eigenvalues --- 0.07513 0.07951 0.08547 0.09170 0.09645 Eigenvalues --- 0.10066 0.10280 0.10668 0.11103 0.11811 Eigenvalues --- 0.11870 0.12669 0.14569 0.18620 0.18988 Eigenvalues --- 0.23795 0.25495 0.25802 0.25882 0.28667 Eigenvalues --- 0.29422 0.29892 0.30416 0.31517 0.31914 Eigenvalues --- 0.31965 0.32773 0.33992 0.35271 0.35273 Eigenvalues --- 0.35973 0.36065 0.37681 0.38794 0.39185 Eigenvalues --- 0.41549 0.41600 0.43870 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56845 0.56061 -0.17152 0.17053 -0.15426 D67 R13 D33 D3 D56 1 0.15284 -0.12255 0.11728 -0.11686 0.11290 RFO step: Lambda0=5.680789172D-11 Lambda=-7.93833253D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03091786 RMS(Int)= 0.00054684 Iteration 2 RMS(Cart)= 0.00068610 RMS(Int)= 0.00014890 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00014890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61394 -0.00004 0.00000 -0.00091 -0.00087 2.61307 R2 2.66691 0.00007 0.00000 0.00084 0.00090 2.66781 R3 2.05423 -0.00001 0.00000 0.00001 0.00001 2.05424 R4 4.32549 0.00001 0.00000 0.01733 0.01732 4.34281 R5 2.05763 0.00000 0.00000 0.00022 0.00022 2.05785 R6 2.86298 -0.00010 0.00000 -0.00117 -0.00118 2.86180 R7 2.61290 -0.00009 0.00000 -0.00082 -0.00079 2.61211 R8 4.37140 -0.00007 0.00000 -0.01727 -0.01727 4.35413 R9 2.05790 0.00000 0.00000 -0.00021 -0.00021 2.05769 R10 2.86224 -0.00007 0.00000 -0.00045 -0.00046 2.86178 R11 2.05433 0.00001 0.00000 0.00002 0.00002 2.05436 R12 2.04384 0.00001 0.00000 -0.00016 -0.00016 2.04368 R13 2.61499 -0.00022 0.00000 -0.00215 -0.00231 2.61268 R14 2.63431 0.00001 0.00000 -0.00209 -0.00212 2.63219 R15 2.04325 0.00000 0.00000 0.00005 0.00005 2.04330 R16 2.62930 0.00019 0.00000 0.00345 0.00341 2.63271 R17 2.07616 -0.00001 0.00000 -0.00074 -0.00074 2.07541 R18 2.07624 -0.00001 0.00000 0.00007 0.00007 2.07632 R19 2.94240 0.00015 0.00000 0.00243 0.00241 2.94481 R20 2.07494 -0.00001 0.00000 0.00066 0.00066 2.07560 R21 2.07637 0.00000 0.00000 -0.00015 -0.00015 2.07622 R22 2.68501 -0.00033 0.00000 -0.00428 -0.00418 2.68083 R23 2.68406 0.00024 0.00000 0.00371 0.00380 2.68785 R24 2.08717 0.00001 0.00000 0.00011 0.00011 2.08728 R25 2.06649 0.00002 0.00000 0.00033 0.00033 2.06682 A1 2.06698 0.00000 0.00000 0.00181 0.00162 2.06860 A2 2.09869 -0.00001 0.00000 -0.00230 -0.00222 2.09648 A3 2.09058 0.00000 0.00000 -0.00053 -0.00044 2.09014 A4 1.70535 0.00000 0.00000 -0.00540 -0.00531 1.70004 A5 2.07745 -0.00001 0.00000 -0.00134 -0.00131 2.07613 A6 2.09816 0.00003 0.00000 0.00876 0.00850 2.10667 A7 1.73016 0.00002 0.00000 0.00686 0.00694 1.73709 A8 1.65615 -0.00002 0.00000 -0.01238 -0.01252 1.64363 A9 2.02552 -0.00002 0.00000 -0.00265 -0.00248 2.02305 A10 1.69052 0.00002 0.00000 0.00868 0.00875 1.69927 A11 2.07647 0.00000 0.00000 0.00134 0.00138 2.07786 A12 2.11299 0.00002 0.00000 -0.00713 -0.00742 2.10556 A13 1.74326 0.00000 0.00000 -0.00925 -0.00917 1.73409 A14 1.63230 -0.00003 0.00000 0.01095 0.01083 1.64313 A15 2.02254 -0.00002 0.00000 0.00142 0.00161 2.02415 A16 2.07092 -0.00002 0.00000 -0.00181 -0.00200 2.06891 A17 2.08999 0.00001 0.00000 0.00040 0.00050 2.09049 A18 2.09476 0.00000 0.00000 0.00215 0.00225 2.09700 A19 1.55664 0.00000 0.00000 -0.00999 -0.00984 1.54680 A20 1.87350 0.00000 0.00000 -0.00323 -0.00360 1.86990 A21 1.77673 -0.00002 0.00000 0.01000 0.01021 1.78694 A22 2.21776 0.00000 0.00000 0.00228 0.00222 2.21998 A23 2.03064 0.00001 0.00000 0.00147 0.00151 2.03215 A24 1.90166 0.00000 0.00000 -0.00101 -0.00099 1.90067 A25 1.86271 0.00005 0.00000 0.00467 0.00433 1.86704 A26 1.53583 -0.00001 0.00000 0.00791 0.00806 1.54390 A27 1.79451 -0.00006 0.00000 -0.01225 -0.01205 1.78246 A28 2.22405 -0.00001 0.00000 -0.00195 -0.00201 2.22204 A29 1.90139 -0.00001 0.00000 0.00159 0.00161 1.90300 A30 2.03391 0.00003 0.00000 -0.00085 -0.00081 2.03310 A31 1.92056 -0.00002 0.00000 0.00195 0.00222 1.92278 A32 1.89016 -0.00002 0.00000 -0.00480 -0.00456 1.88560 A33 1.96824 0.00000 0.00000 0.00185 0.00102 1.96926 A34 1.83670 -0.00001 0.00000 0.00121 0.00109 1.83779 A35 1.93722 0.00002 0.00000 -0.00046 -0.00025 1.93697 A36 1.90564 0.00003 0.00000 0.00004 0.00033 1.90596 A37 1.96936 -0.00004 0.00000 -0.00007 -0.00089 1.96847 A38 1.92596 -0.00001 0.00000 -0.00408 -0.00381 1.92215 A39 1.88197 0.00000 0.00000 0.00435 0.00459 1.88655 A40 1.93599 0.00002 0.00000 0.00071 0.00091 1.93690 A41 1.90466 0.00005 0.00000 0.00158 0.00186 1.90652 A42 1.84045 -0.00002 0.00000 -0.00245 -0.00257 1.83788 A43 1.84680 0.00016 0.00000 0.00323 0.00312 1.84993 A44 1.84769 -0.00006 0.00000 -0.00087 -0.00102 1.84667 A45 1.87281 -0.00008 0.00000 -0.00013 -0.00013 1.87268 A46 1.91836 -0.00007 0.00000 -0.00072 -0.00069 1.91767 A47 1.91253 0.00006 0.00000 0.00144 0.00141 1.91394 A48 1.91710 0.00013 0.00000 0.00213 0.00215 1.91925 A49 1.91196 -0.00003 0.00000 -0.00168 -0.00170 1.91026 A50 1.93019 -0.00002 0.00000 -0.00101 -0.00101 1.92918 D1 -1.16081 0.00004 0.00000 0.01064 0.01076 -1.15005 D2 -2.99284 0.00002 0.00000 0.00623 0.00620 -2.98664 D3 0.58934 0.00003 0.00000 -0.00520 -0.00534 0.58399 D4 1.73305 0.00002 0.00000 0.00592 0.00605 1.73910 D5 -0.09898 0.00000 0.00000 0.00151 0.00149 -0.09749 D6 -2.79999 0.00000 0.00000 -0.00991 -0.01005 -2.81004 D7 0.01133 -0.00002 0.00000 -0.01693 -0.01694 -0.00561 D8 2.90316 -0.00003 0.00000 -0.01329 -0.01329 2.88987 D9 -2.88372 0.00001 0.00000 -0.01197 -0.01198 -2.89570 D10 0.00812 0.00000 0.00000 -0.00834 -0.00834 -0.00022 D11 -3.06436 0.00001 0.00000 0.03020 0.03018 -3.03418 D12 0.97018 0.00001 0.00000 0.03240 0.03237 1.00255 D13 -1.02627 0.00002 0.00000 0.03034 0.03035 -0.99592 D14 -0.94939 0.00001 0.00000 0.02910 0.02913 -0.92026 D15 3.08516 0.00001 0.00000 0.03130 0.03132 3.11648 D16 1.08871 0.00002 0.00000 0.02924 0.02930 1.11801 D17 1.09967 -0.00001 0.00000 0.02481 0.02496 1.12463 D18 -1.14898 -0.00001 0.00000 0.02701 0.02715 -1.12182 D19 3.13776 0.00000 0.00000 0.02495 0.02513 -3.12029 D20 -0.60108 0.00001 0.00000 0.05507 0.05506 -0.54601 D21 -2.77775 0.00002 0.00000 0.05733 0.05744 -2.72031 D22 1.50367 0.00005 0.00000 0.05996 0.05996 1.56363 D23 1.17683 0.00001 0.00000 0.04297 0.04280 1.21964 D24 -0.99984 0.00002 0.00000 0.04523 0.04518 -0.95466 D25 -3.00161 0.00004 0.00000 0.04786 0.04770 -2.95391 D26 2.96854 0.00002 0.00000 0.04376 0.04368 3.01222 D27 0.79186 0.00003 0.00000 0.04602 0.04606 0.83792 D28 -1.20990 0.00005 0.00000 0.04865 0.04858 -1.16133 D29 1.14453 -0.00003 0.00000 0.00859 0.00847 1.15300 D30 -1.74661 -0.00002 0.00000 0.00520 0.00507 -1.74154 D31 2.98268 -0.00001 0.00000 0.00335 0.00339 2.98607 D32 0.09155 0.00000 0.00000 -0.00004 -0.00001 0.09154 D33 -0.57152 -0.00001 0.00000 -0.00834 -0.00820 -0.57972 D34 2.82053 0.00000 0.00000 -0.01172 -0.01160 2.80893 D35 -1.02303 0.00002 0.00000 0.03327 0.03329 -0.98974 D36 3.01487 0.00002 0.00000 0.03161 0.03162 3.04648 D37 0.97677 0.00000 0.00000 0.03153 0.03150 1.00828 D38 -3.13623 0.00002 0.00000 0.03174 0.03172 -3.10450 D39 0.90167 0.00002 0.00000 0.03008 0.03005 0.93173 D40 -1.13642 0.00000 0.00000 0.03000 0.02994 -1.10648 D41 1.10416 0.00004 0.00000 0.02926 0.02912 1.13328 D42 -1.14113 0.00004 0.00000 0.02760 0.02745 -1.11368 D43 3.10396 0.00002 0.00000 0.02752 0.02734 3.13130 D44 2.67246 0.00005 0.00000 0.05968 0.05956 2.73202 D45 -1.61173 0.00001 0.00000 0.05951 0.05951 -1.55221 D46 0.49914 0.00004 0.00000 0.05744 0.05745 0.55658 D47 0.92393 0.00004 0.00000 0.04384 0.04387 0.96780 D48 2.92293 0.00000 0.00000 0.04367 0.04382 2.96675 D49 -1.24939 0.00003 0.00000 0.04160 0.04175 -1.20764 D50 -0.86969 0.00005 0.00000 0.04840 0.04835 -0.82134 D51 1.12931 0.00002 0.00000 0.04822 0.04830 1.17761 D52 -3.04301 0.00004 0.00000 0.04616 0.04623 -2.99678 D53 0.03094 -0.00003 0.00000 -0.03827 -0.03828 -0.00734 D54 1.78681 -0.00001 0.00000 -0.02467 -0.02479 1.76203 D55 -1.89533 0.00002 0.00000 -0.02716 -0.02723 -1.92256 D56 -1.75893 -0.00004 0.00000 -0.02323 -0.02311 -1.78204 D57 -0.00306 -0.00001 0.00000 -0.00962 -0.00962 -0.01267 D58 2.59798 0.00002 0.00000 -0.01211 -0.01206 2.58592 D59 1.94204 -0.00006 0.00000 -0.02876 -0.02870 1.91334 D60 -2.58527 -0.00003 0.00000 -0.01515 -0.01520 -2.60047 D61 0.01577 0.00000 0.00000 -0.01764 -0.01765 -0.00188 D62 2.14960 0.00003 0.00000 0.01071 0.01046 2.16006 D63 -2.47537 0.00002 0.00000 0.00481 0.00485 -2.47052 D64 0.17409 0.00004 0.00000 0.01008 0.01013 0.18422 D65 -2.17066 0.00000 0.00000 0.01839 0.01864 -2.15202 D66 -0.19910 0.00002 0.00000 0.01854 0.01850 -0.18060 D67 2.46813 0.00003 0.00000 0.01586 0.01583 2.48396 D68 0.06655 -0.00003 0.00000 -0.07475 -0.07475 -0.00820 D69 2.23774 -0.00006 0.00000 -0.07963 -0.07973 2.15801 D70 -2.02518 -0.00004 0.00000 -0.08127 -0.08123 -2.10641 D71 -2.09762 -0.00002 0.00000 -0.07835 -0.07825 -2.17587 D72 0.07357 -0.00005 0.00000 -0.08324 -0.08324 -0.00966 D73 2.09384 -0.00003 0.00000 -0.08487 -0.08474 2.00911 D74 2.16856 -0.00003 0.00000 -0.07959 -0.07962 2.08895 D75 -1.94343 -0.00006 0.00000 -0.08447 -0.08461 -2.02804 D76 0.07684 -0.00004 0.00000 -0.08610 -0.08611 -0.00927 D77 -0.29570 -0.00001 0.00000 0.00134 0.00129 -0.29440 D78 1.78832 0.00006 0.00000 0.00342 0.00341 1.79173 D79 -2.37031 0.00003 0.00000 0.00263 0.00262 -2.36768 D80 0.30538 -0.00002 0.00000 -0.01261 -0.01254 0.29284 D81 -1.77944 0.00005 0.00000 -0.01286 -0.01284 -1.79228 D82 2.38036 0.00000 0.00000 -0.01189 -0.01187 2.36849 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.140624 0.001800 NO RMS Displacement 0.030915 0.001200 NO Predicted change in Energy=-4.483874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786167 -0.705788 1.529468 2 6 0 1.108058 -1.365396 0.357560 3 6 0 1.105344 1.367034 0.359046 4 6 0 0.781461 0.705949 1.528975 5 1 0 0.320879 -1.246571 2.349683 6 1 0 0.312462 1.244549 2.348594 7 6 0 -0.715641 -0.695491 -0.869907 8 1 0 -0.390502 -1.353994 -1.663781 9 6 0 -0.715649 0.687057 -0.878097 10 1 0 -0.381020 1.337795 -1.674150 11 1 0 0.963812 2.445295 0.304410 12 1 0 0.973374 -2.444776 0.306069 13 6 0 2.116762 0.781194 -0.603865 14 1 0 1.951739 1.178443 -1.614379 15 1 0 3.113074 1.139751 -0.310555 16 6 0 2.113994 -0.777121 -0.609614 17 1 0 1.937783 -1.166272 -1.621500 18 1 0 3.111443 -1.141896 -0.328280 19 8 0 -1.780456 -1.142082 -0.090881 20 8 0 -1.781282 1.145973 -0.106900 21 6 0 -2.577335 0.001263 0.174202 22 1 0 -3.471039 -0.005235 -0.474846 23 1 0 -2.868814 0.010299 1.228325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382774 0.000000 3 C 2.401739 2.732432 0.000000 4 C 1.411745 2.401947 1.382269 0.000000 5 H 1.087057 2.145303 3.377714 2.167494 0.000000 6 H 2.167759 3.377722 2.145219 1.087118 2.491135 7 C 2.830642 2.298114 3.013357 3.155944 3.426927 8 H 3.464326 2.516273 3.705856 3.976248 4.077437 9 C 3.160987 3.010867 2.304106 2.834729 3.902803 10 H 3.975138 3.694921 2.518733 3.465631 4.833512 11 H 3.385506 3.813791 1.088882 2.134979 4.269236 12 H 2.134439 1.088968 3.814462 3.385173 2.457194 13 C 2.921080 2.559233 1.514388 2.517478 4.007552 14 H 3.846123 3.327381 2.155541 3.387252 4.924854 15 H 3.493737 3.277534 2.128615 3.001412 4.535169 16 C 2.518707 1.514398 2.559898 2.923817 3.491860 17 H 3.386275 2.155173 3.321619 3.842887 4.288487 18 H 3.008044 2.129292 3.285054 3.506101 3.869069 19 O 3.066502 2.931634 3.850446 3.550009 3.222248 20 O 3.563498 3.856292 2.932334 3.072029 4.022207 21 C 3.694565 3.934908 3.932127 3.689648 3.832682 22 H 4.757295 4.848821 4.849926 4.754454 4.888509 23 H 3.736623 4.297240 4.288392 3.728113 3.607119 6 7 8 9 10 6 H 0.000000 7 C 3.896088 0.000000 8 H 4.831742 1.081469 0.000000 9 C 3.432104 1.382573 2.211087 0.000000 10 H 4.083145 2.212020 2.691825 1.081266 0.000000 11 H 2.458604 3.750216 4.488043 2.703758 2.636252 12 H 4.268470 2.701053 2.632541 3.750124 4.479230 13 C 3.491018 3.205290 3.459598 2.847211 2.773847 14 H 4.289143 3.343768 3.449894 2.810432 2.338959 15 H 3.863351 4.282528 4.508328 3.896941 3.755969 16 C 4.010444 2.842754 2.777867 3.197308 3.439651 17 H 4.920911 2.797710 2.336222 3.320870 3.413206 18 H 4.549183 3.890914 3.753953 4.277148 4.489714 19 O 4.003417 1.392894 2.109714 2.258157 3.258059 20 O 3.228457 2.260257 3.256990 1.393170 2.110403 21 C 3.824221 2.245337 3.161826 2.245779 3.166469 22 H 4.883508 2.867882 3.566851 2.869504 3.576350 23 H 3.591503 3.088182 4.045689 3.087253 4.046693 11 12 13 14 15 11 H 0.000000 12 H 4.890081 0.000000 13 C 2.218893 3.541497 0.000000 14 H 2.502531 4.215808 1.098261 0.000000 15 H 2.588813 4.219879 1.098741 1.746469 0.000000 16 C 3.541514 2.218235 1.558328 2.204566 2.182200 17 H 4.207275 2.506029 2.204595 2.344768 2.901315 18 H 4.228540 2.582874 2.182570 2.895330 2.281716 19 O 4.533931 3.072159 4.376122 4.651361 5.403855 20 O 3.064793 4.544464 3.946490 4.026039 4.898595 21 C 4.304645 4.313702 4.821642 5.009719 5.823393 22 H 5.126426 5.129717 5.644345 5.666229 6.684948 23 H 4.633772 4.651919 5.367230 5.716927 6.279076 16 17 18 19 20 16 C 0.000000 17 H 1.098363 0.000000 18 H 1.098687 1.746565 0.000000 19 O 3.945759 4.021029 4.897656 0.000000 20 O 4.373121 4.633782 5.405748 2.288111 0.000000 21 C 4.819629 4.997397 5.824217 1.418634 1.422351 22 H 5.639731 5.649617 6.681508 2.073143 2.077485 23 H 5.369024 5.710445 6.286020 2.062234 2.062840 21 22 23 21 C 0.000000 22 H 1.104542 0.000000 23 H 1.093716 1.806573 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 -0.816126 0.712427 1.464138 2 6 0 -1.103588 1.366841 0.280426 3 6 0 -1.100795 -1.365556 0.293966 4 6 0 -0.811344 -0.699297 1.469970 5 1 0 -0.375083 1.256878 2.295250 6 1 0 -0.366525 -1.234222 2.305325 7 6 0 0.755307 0.691884 -0.890158 8 1 0 0.453527 1.346846 -1.696091 9 6 0 0.755617 -0.690687 -0.892284 10 1 0 0.444475 -1.344964 -1.694936 11 1 0 -0.957675 -2.444021 0.248225 12 1 0 -0.967502 2.446009 0.228172 13 6 0 -2.083605 -0.784114 -0.700710 14 1 0 -1.889040 -1.185756 -1.704207 15 1 0 -3.088064 -1.141556 -0.435136 16 6 0 -2.080741 0.774161 -0.713206 17 1 0 -1.874988 1.158908 -1.721192 18 1 0 -3.086018 1.139991 -0.462805 19 8 0 1.796830 1.142066 -0.082246 20 8 0 1.798229 -1.146037 -0.088207 21 6 0 2.585656 0.000032 0.211069 22 1 0 3.497985 0.003842 -0.411550 23 1 0 2.846139 -0.004337 1.273305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526541 0.9992956 0.9278274 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1654878414 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009800 0.000044 -0.002557 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=164757868. 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) = -500.490577818 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 -0.000188646 0.000195669 0.000001720 2 6 0.000166179 -0.000230276 0.000211558 3 6 0.000050806 0.000134203 -0.000193082 4 6 0.000037578 -0.000200953 0.000171277 5 1 -0.000000247 -0.000000989 0.000013890 6 1 -0.000030606 -0.000032448 -0.000013605 7 6 -0.000205498 -0.000303827 -0.000116469 8 1 0.000075502 -0.000035432 0.000076677 9 6 -0.000253387 0.000695498 0.000371165 10 1 -0.000172034 0.000025208 -0.000047933 11 1 0.000055309 0.000019353 0.000068740 12 1 -0.000033731 -0.000002910 -0.000040893 13 6 0.000127390 -0.000222974 -0.000083614 14 1 -0.000012052 -0.000079263 -0.000047440 15 1 0.000033782 -0.000070950 0.000030752 16 6 -0.000033484 0.000327982 -0.000131059 17 1 0.000022107 0.000042462 -0.000037372 18 1 0.000017995 0.000101488 0.000038967 19 8 0.000433455 -0.000950080 0.000044717 20 8 -0.000175421 -0.000722360 -0.000285260 21 6 0.000004366 0.001137970 0.000045330 22 1 0.000071713 0.000296888 -0.000051932 23 1 0.000008922 -0.000124260 -0.000026134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137970 RMS 0.000257832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848616 RMS 0.000125680 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03869 0.00064 0.00346 0.00362 0.00562 Eigenvalues --- 0.01343 0.01458 0.01498 0.01618 0.02317 Eigenvalues --- 0.02428 0.02547 0.02845 0.03172 0.03542 Eigenvalues --- 0.03647 0.04085 0.04360 0.04718 0.05165 Eigenvalues --- 0.05203 0.05470 0.06993 0.07238 0.07491 Eigenvalues --- 0.07516 0.07959 0.08548 0.09153 0.09628 Eigenvalues --- 0.10185 0.10326 0.10669 0.11185 0.11811 Eigenvalues --- 0.11870 0.12699 0.14573 0.18648 0.18985 Eigenvalues --- 0.24083 0.25488 0.25842 0.25895 0.28674 Eigenvalues --- 0.29504 0.29895 0.30417 0.31518 0.31916 Eigenvalues --- 0.31952 0.32783 0.34005 0.35271 0.35273 Eigenvalues --- 0.35973 0.36065 0.37801 0.38795 0.39227 Eigenvalues --- 0.41549 0.41617 0.43873 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.56490 -0.56390 0.17442 -0.16749 -0.15799 D63 R13 D33 D3 D54 1 0.15256 0.12304 -0.11790 0.11539 0.11481 RFO step: Lambda0=2.000366148D-08 Lambda=-1.74628057D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00511132 RMS(Int)= 0.00001634 Iteration 2 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61307 0.00007 0.00000 0.00006 0.00006 2.61312 R2 2.66781 -0.00012 0.00000 -0.00055 -0.00056 2.66725 R3 2.05424 0.00001 0.00000 0.00005 0.00005 2.05428 R4 4.34281 0.00004 0.00000 0.00486 0.00486 4.34766 R5 2.05785 0.00001 0.00000 -0.00008 -0.00008 2.05777 R6 2.86180 0.00020 0.00000 0.00048 0.00048 2.86228 R7 2.61211 0.00021 0.00000 0.00093 0.00093 2.61304 R8 4.35413 0.00010 0.00000 -0.00436 -0.00436 4.34977 R9 2.05769 0.00001 0.00000 0.00008 0.00008 2.05777 R10 2.86178 0.00015 0.00000 0.00045 0.00046 2.86223 R11 2.05436 -0.00001 0.00000 -0.00006 -0.00006 2.05430 R12 2.04368 -0.00001 0.00000 -0.00013 -0.00013 2.04355 R13 2.61268 0.00046 0.00000 0.00152 0.00151 2.61420 R14 2.63219 0.00001 0.00000 -0.00005 -0.00005 2.63214 R15 2.04330 0.00000 0.00000 0.00021 0.00021 2.04351 R16 2.63271 -0.00045 0.00000 -0.00070 -0.00070 2.63201 R17 2.07541 0.00002 0.00000 0.00011 0.00011 2.07553 R18 2.07632 0.00002 0.00000 -0.00002 -0.00002 2.07630 R19 2.94481 -0.00029 0.00000 -0.00130 -0.00129 2.94352 R20 2.07560 0.00001 0.00000 -0.00008 -0.00008 2.07553 R21 2.07622 -0.00001 0.00000 0.00006 0.00006 2.07628 R22 2.68083 0.00085 0.00000 0.00392 0.00392 2.68475 R23 2.68785 -0.00066 0.00000 -0.00361 -0.00361 2.68424 R24 2.08728 -0.00003 0.00000 -0.00009 -0.00009 2.08719 R25 2.06682 -0.00003 0.00000 -0.00020 -0.00020 2.06663 A1 2.06860 0.00000 0.00000 0.00030 0.00029 2.06889 A2 2.09648 0.00001 0.00000 0.00022 0.00022 2.09669 A3 2.09014 0.00001 0.00000 0.00011 0.00011 2.09025 A4 1.70004 -0.00003 0.00000 -0.00110 -0.00109 1.69895 A5 2.07613 0.00002 0.00000 0.00083 0.00083 2.07696 A6 2.10667 -0.00004 0.00000 -0.00074 -0.00074 2.10593 A7 1.73709 -0.00003 0.00000 -0.00100 -0.00100 1.73609 A8 1.64363 0.00002 0.00000 0.00034 0.00034 1.64397 A9 2.02305 0.00003 0.00000 0.00063 0.00063 2.02368 A10 1.69927 -0.00004 0.00000 -0.00072 -0.00072 1.69856 A11 2.07786 0.00000 0.00000 -0.00082 -0.00082 2.07703 A12 2.10556 -0.00004 0.00000 0.00049 0.00049 2.10606 A13 1.73409 -0.00001 0.00000 0.00213 0.00213 1.73622 A14 1.64313 0.00008 0.00000 0.00044 0.00043 1.64356 A15 2.02415 0.00004 0.00000 -0.00039 -0.00039 2.02376 A16 2.06891 0.00003 0.00000 0.00008 0.00008 2.06899 A17 2.09049 -0.00003 0.00000 -0.00025 -0.00025 2.09024 A18 2.09700 0.00000 0.00000 -0.00034 -0.00034 2.09666 A19 1.54680 -0.00002 0.00000 -0.00086 -0.00085 1.54594 A20 1.86990 0.00000 0.00000 -0.00130 -0.00131 1.86859 A21 1.78694 0.00001 0.00000 -0.00151 -0.00151 1.78543 A22 2.21998 0.00000 0.00000 0.00077 0.00077 2.22075 A23 2.03215 -0.00001 0.00000 0.00015 0.00015 2.03230 A24 1.90067 0.00002 0.00000 0.00099 0.00100 1.90167 A25 1.86704 -0.00010 0.00000 0.00112 0.00111 1.86815 A26 1.54390 0.00005 0.00000 0.00159 0.00159 1.54549 A27 1.78246 0.00010 0.00000 0.00294 0.00295 1.78541 A28 2.22204 0.00000 0.00000 -0.00088 -0.00089 2.22115 A29 1.90300 0.00002 0.00000 -0.00134 -0.00134 1.90165 A30 2.03310 -0.00005 0.00000 -0.00066 -0.00067 2.03243 A31 1.92278 0.00004 0.00000 0.00001 0.00001 1.92279 A32 1.88560 0.00003 0.00000 0.00036 0.00036 1.88596 A33 1.96926 -0.00001 0.00000 -0.00005 -0.00006 1.96920 A34 1.83779 0.00003 0.00000 0.00046 0.00046 1.83825 A35 1.93697 -0.00003 0.00000 -0.00029 -0.00029 1.93668 A36 1.90596 -0.00007 0.00000 -0.00044 -0.00043 1.90553 A37 1.96847 0.00009 0.00000 0.00073 0.00071 1.96918 A38 1.92215 0.00002 0.00000 0.00062 0.00062 1.92278 A39 1.88655 -0.00001 0.00000 -0.00060 -0.00060 1.88596 A40 1.93690 -0.00005 0.00000 -0.00027 -0.00027 1.93663 A41 1.90652 -0.00010 0.00000 -0.00095 -0.00094 1.90557 A42 1.83788 0.00004 0.00000 0.00042 0.00041 1.83829 A43 1.84993 -0.00041 0.00000 -0.00223 -0.00223 1.84769 A44 1.84667 0.00019 0.00000 0.00120 0.00119 1.84786 A45 1.87268 0.00017 0.00000 0.00010 0.00010 1.87278 A46 1.91767 0.00020 0.00000 0.00025 0.00026 1.91792 A47 1.91394 -0.00016 0.00000 -0.00177 -0.00178 1.91217 A48 1.91925 -0.00034 0.00000 -0.00142 -0.00142 1.91783 A49 1.91026 0.00008 0.00000 0.00213 0.00213 1.91239 A50 1.92918 0.00004 0.00000 0.00070 0.00070 1.92988 D1 -1.15005 -0.00009 0.00000 -0.00225 -0.00225 -1.15230 D2 -2.98664 -0.00004 0.00000 -0.00064 -0.00064 -2.98728 D3 0.58399 -0.00009 0.00000 -0.00270 -0.00270 0.58129 D4 1.73910 -0.00003 0.00000 0.00054 0.00055 1.73964 D5 -0.09749 0.00002 0.00000 0.00215 0.00215 -0.09534 D6 -2.81004 -0.00003 0.00000 0.00010 0.00009 -2.80995 D7 -0.00561 0.00003 0.00000 0.00542 0.00542 -0.00019 D8 2.88987 0.00004 0.00000 0.00308 0.00307 2.89295 D9 -2.89570 -0.00003 0.00000 0.00262 0.00262 -2.89308 D10 -0.00022 -0.00002 0.00000 0.00028 0.00028 0.00006 D11 -3.03418 0.00000 0.00000 -0.00593 -0.00593 -3.04011 D12 1.00255 0.00001 0.00000 -0.00615 -0.00615 0.99641 D13 -0.99592 -0.00002 0.00000 -0.00610 -0.00610 -1.00201 D14 -0.92026 0.00001 0.00000 -0.00561 -0.00561 -0.92587 D15 3.11648 0.00002 0.00000 -0.00584 -0.00583 3.11064 D16 1.11801 -0.00001 0.00000 -0.00579 -0.00578 1.11222 D17 1.12463 0.00004 0.00000 -0.00506 -0.00506 1.11957 D18 -1.12182 0.00005 0.00000 -0.00528 -0.00527 -1.12710 D19 -3.12029 0.00003 0.00000 -0.00523 -0.00523 -3.12552 D20 -0.54601 0.00005 0.00000 -0.00488 -0.00488 -0.55090 D21 -2.72031 0.00003 0.00000 -0.00554 -0.00553 -2.72584 D22 1.56363 -0.00002 0.00000 -0.00603 -0.00603 1.55760 D23 1.21964 0.00002 0.00000 -0.00610 -0.00611 1.21353 D24 -0.95466 0.00001 0.00000 -0.00676 -0.00676 -0.96141 D25 -2.95391 -0.00004 0.00000 -0.00725 -0.00725 -2.96116 D26 3.01222 0.00000 0.00000 -0.00694 -0.00694 3.00528 D27 0.83792 -0.00001 0.00000 -0.00759 -0.00759 0.83033 D28 -1.16133 -0.00006 0.00000 -0.00808 -0.00809 -1.16941 D29 1.15300 0.00007 0.00000 -0.00092 -0.00093 1.15207 D30 -1.74154 0.00006 0.00000 0.00142 0.00141 -1.74012 D31 2.98607 0.00003 0.00000 0.00092 0.00092 2.98699 D32 0.09154 0.00002 0.00000 0.00325 0.00326 0.09479 D33 -0.57972 0.00001 0.00000 -0.00110 -0.00110 -0.58082 D34 2.80893 0.00000 0.00000 0.00123 0.00124 2.81016 D35 -0.98974 -0.00002 0.00000 -0.00663 -0.00663 -0.99637 D36 3.04648 -0.00003 0.00000 -0.00651 -0.00651 3.03998 D37 1.00828 0.00000 0.00000 -0.00642 -0.00642 1.00185 D38 -3.10450 -0.00001 0.00000 -0.00611 -0.00611 -3.11061 D39 0.93173 -0.00001 0.00000 -0.00599 -0.00599 0.92574 D40 -1.10648 0.00002 0.00000 -0.00590 -0.00590 -1.11238 D41 1.13328 -0.00006 0.00000 -0.00615 -0.00616 1.12712 D42 -1.11368 -0.00006 0.00000 -0.00604 -0.00604 -1.11972 D43 3.13130 -0.00003 0.00000 -0.00595 -0.00595 3.12535 D44 2.73202 -0.00004 0.00000 -0.00675 -0.00676 2.72527 D45 -1.55221 0.00003 0.00000 -0.00600 -0.00600 -1.55822 D46 0.55658 -0.00003 0.00000 -0.00634 -0.00634 0.55024 D47 0.96780 -0.00003 0.00000 -0.00627 -0.00627 0.96153 D48 2.96675 0.00004 0.00000 -0.00552 -0.00552 2.96123 D49 -1.20764 -0.00002 0.00000 -0.00586 -0.00585 -1.21350 D50 -0.82134 -0.00007 0.00000 -0.00883 -0.00883 -0.83017 D51 1.17761 0.00001 0.00000 -0.00807 -0.00807 1.16953 D52 -2.99678 -0.00006 0.00000 -0.00841 -0.00841 -3.00519 D53 -0.00734 0.00004 0.00000 0.00735 0.00735 0.00001 D54 1.76203 0.00003 0.00000 0.01001 0.01000 1.77203 D55 -1.92256 -0.00003 0.00000 0.00404 0.00403 -1.91853 D56 -1.78204 0.00007 0.00000 0.00923 0.00923 -1.77281 D57 -0.01267 0.00006 0.00000 0.01189 0.01189 -0.00079 D58 2.58592 -0.00001 0.00000 0.00592 0.00592 2.59184 D59 1.91334 0.00006 0.00000 0.00544 0.00544 1.91878 D60 -2.60047 0.00005 0.00000 0.00810 0.00809 -2.59238 D61 -0.00188 -0.00002 0.00000 0.00213 0.00213 0.00025 D62 2.16006 -0.00006 0.00000 -0.00162 -0.00163 2.15843 D63 -2.47052 -0.00007 0.00000 -0.00335 -0.00335 -2.47387 D64 0.18422 -0.00006 0.00000 0.00017 0.00016 0.18439 D65 -2.15202 0.00001 0.00000 -0.00634 -0.00633 -2.15835 D66 -0.18060 -0.00004 0.00000 -0.00422 -0.00422 -0.18482 D67 2.48396 -0.00008 0.00000 -0.00951 -0.00951 2.47445 D68 -0.00820 -0.00001 0.00000 0.00855 0.00855 0.00035 D69 2.15801 0.00004 0.00000 0.00970 0.00970 2.16770 D70 -2.10641 0.00000 0.00000 0.00949 0.00949 -2.09692 D71 -2.17587 -0.00005 0.00000 0.00880 0.00880 -2.16706 D72 -0.00966 0.00001 0.00000 0.00995 0.00995 0.00029 D73 2.00911 -0.00003 0.00000 0.00974 0.00974 2.01885 D74 2.08895 -0.00002 0.00000 0.00867 0.00867 2.09761 D75 -2.02804 0.00003 0.00000 0.00982 0.00982 -2.01822 D76 -0.00927 -0.00001 0.00000 0.00961 0.00961 0.00034 D77 -0.29440 0.00001 0.00000 -0.00277 -0.00277 -0.29717 D78 1.79173 -0.00018 0.00000 -0.00427 -0.00427 1.78746 D79 -2.36768 -0.00009 0.00000 -0.00439 -0.00439 -2.37207 D80 0.29284 0.00005 0.00000 0.00449 0.00450 0.29734 D81 -1.79228 -0.00011 0.00000 0.00493 0.00493 -1.78735 D82 2.36849 0.00000 0.00000 0.00360 0.00361 2.37210 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.020140 0.001800 NO RMS Displacement 0.005110 0.001200 NO Predicted change in Energy=-8.750201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784579 -0.704689 1.529609 2 6 0 1.107591 -1.365844 0.358847 3 6 0 1.107435 1.366981 0.357706 4 6 0 0.784397 0.706762 1.528935 5 1 0 0.317577 -1.243992 2.349857 6 1 0 0.317300 1.246719 2.348706 7 6 0 -0.715948 -0.692510 -0.871795 8 1 0 -0.387102 -1.347314 -1.667102 9 6 0 -0.716603 0.690863 -0.872753 10 1 0 -0.387857 1.345212 -1.668449 11 1 0 0.969702 2.445848 0.304505 12 1 0 0.970387 -2.444835 0.306768 13 6 0 2.115585 0.779052 -0.607735 14 1 0 1.944660 1.171424 -1.619239 15 1 0 3.112749 1.140346 -0.320793 16 6 0 2.115879 -0.778591 -0.606895 17 1 0 1.945393 -1.172073 -1.618041 18 1 0 3.113059 -1.139242 -0.319230 19 8 0 -1.780741 -1.144973 -0.096184 20 8 0 -1.781585 1.143353 -0.097538 21 6 0 -2.578551 -0.000775 0.173502 22 1 0 -3.469296 -0.001385 -0.479555 23 1 0 -2.873995 -0.000359 1.226450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382804 0.000000 3 C 2.401960 2.732825 0.000000 4 C 1.411450 2.401927 1.382759 0.000000 5 H 1.087081 2.145481 3.377828 2.167319 0.000000 6 H 2.167316 3.377807 2.145427 1.087087 2.490711 7 C 2.831691 2.300685 3.012955 3.157927 3.428023 8 H 3.464790 2.517721 3.701471 3.975713 4.079608 9 C 3.157920 3.012402 2.301799 2.832200 3.898513 10 H 3.975460 3.700827 2.518268 3.464833 4.832018 11 H 3.385414 3.814572 1.088923 2.134945 4.268916 12 H 2.134942 1.088926 3.814620 3.385388 2.458129 13 C 2.922551 2.559475 1.514629 2.518461 4.009101 14 H 3.844584 3.324340 2.155805 3.387199 4.922941 15 H 3.499788 3.280786 2.129086 3.005114 4.542072 16 C 2.518426 1.514652 2.559471 2.922479 3.491829 17 H 3.387276 2.155817 3.324537 3.844658 4.289425 18 H 3.004806 2.129094 3.280537 3.499444 3.866486 19 O 3.068863 2.932285 3.854541 3.556665 3.224261 20 O 3.556412 3.853790 2.933205 3.069250 4.011937 21 C 3.693937 3.935150 3.935884 3.694216 3.830100 22 H 4.756767 4.848975 4.849732 4.757038 4.887744 23 H 3.738068 4.297710 4.298386 3.738363 3.604830 6 7 8 9 10 6 H 0.000000 7 C 3.898696 0.000000 8 H 4.832380 1.081398 0.000000 9 C 3.428662 1.383374 2.212177 0.000000 10 H 4.079765 2.212377 2.692527 1.081379 0.000000 11 H 2.458108 3.751584 4.485112 2.703614 2.635699 12 H 4.268911 2.702477 2.635051 3.750975 4.484504 13 C 3.491860 3.201999 3.450672 2.845927 2.777206 14 H 4.289353 3.333430 3.432702 2.805441 2.339500 15 H 3.866791 4.280407 4.499996 3.894950 3.756647 16 C 4.009033 2.845492 2.777121 3.202020 3.450527 17 H 4.923040 2.805280 2.339583 3.333498 3.432684 18 H 4.541691 3.894379 3.756485 4.280419 4.499925 19 O 4.012412 1.392868 2.109729 2.259589 3.257785 20 O 3.224920 2.259524 3.257535 1.392800 2.109736 21 C 3.830628 2.245091 3.162821 2.244964 3.162848 22 H 4.888264 2.865734 3.566751 2.865507 3.566800 23 H 3.605416 3.088507 4.046179 3.088492 4.046219 11 12 13 14 15 11 H 0.000000 12 H 4.890684 0.000000 13 C 2.218882 3.541362 0.000000 14 H 2.505092 4.211418 1.098322 0.000000 15 H 2.586113 4.223396 1.098729 1.746814 0.000000 16 C 3.541380 2.218852 1.557643 2.203795 2.181266 17 H 4.211592 2.505085 2.203764 2.343497 2.897043 18 H 4.223256 2.586019 2.181294 2.897301 2.279589 19 O 4.540868 3.069319 4.375490 4.643706 5.405495 20 O 3.070458 4.540035 3.947272 4.025079 4.899425 21 C 4.311987 4.311166 4.822176 5.004739 5.825581 22 H 5.129172 5.128308 5.640604 5.655553 6.682221 23 H 4.648432 4.647640 5.372860 5.717557 6.287788 16 17 18 19 20 16 C 0.000000 17 H 1.098322 0.000000 18 H 1.098721 1.746836 0.000000 19 O 3.946988 4.025029 4.898884 0.000000 20 O 4.375334 4.643651 5.405269 2.288327 0.000000 21 C 4.822001 5.004761 5.825231 1.420711 1.420440 22 H 5.640430 5.655574 6.681903 2.075087 2.074784 23 H 5.372676 5.717564 6.287368 2.062694 2.062615 21 22 23 21 C 0.000000 22 H 1.104495 0.000000 23 H 1.093612 1.806885 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 -0.813735 0.705428 1.467012 2 6 0 -1.102393 1.366339 0.287174 3 6 0 -1.103366 -1.366485 0.286887 4 6 0 -0.814134 -0.706022 1.466783 5 1 0 -0.370477 1.244802 2.300284 6 1 0 -0.371225 -1.245908 2.299916 7 6 0 0.755765 0.691850 -0.889883 8 1 0 0.450389 1.346534 -1.694592 9 6 0 0.755859 -0.691524 -0.890391 10 1 0 0.450038 -1.345993 -1.695079 11 1 0 -0.964608 -2.445426 0.238036 12 1 0 -0.963279 2.445257 0.238758 13 6 0 -2.082858 -0.778449 -0.707554 14 1 0 -1.882851 -1.171219 -1.713556 15 1 0 -3.088074 -1.139236 -0.449525 16 6 0 -2.082514 0.779194 -0.707207 17 1 0 -1.882622 1.172278 -1.713109 18 1 0 -3.087460 1.140352 -0.448680 19 8 0 1.797820 1.144120 -0.083874 20 8 0 1.797731 -1.144206 -0.084491 21 6 0 2.586992 -0.000321 0.209181 22 1 0 3.496292 -0.000293 -0.417782 23 1 0 2.851790 -0.000520 1.270250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530565 0.9989137 0.9273613 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1150893651 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001708 -0.000007 0.000210 Ang= -0.20 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=164757868. 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) = -500.490586367 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 -0.000006293 -0.000008190 -0.000017584 2 6 0.000013868 0.000007708 0.000021894 3 6 -0.000002624 -0.000012993 0.000005131 4 6 -0.000006469 0.000008632 -0.000009298 5 1 0.000000442 0.000000337 0.000000354 6 1 -0.000001112 -0.000001301 -0.000001288 7 6 -0.000057937 0.000012136 -0.000010837 8 1 0.000001153 0.000001268 -0.000001479 9 6 -0.000040870 -0.000029402 0.000022108 10 1 -0.000009705 -0.000006621 -0.000006242 11 1 0.000006157 0.000000851 0.000003568 12 1 0.000000349 -0.000000054 0.000000854 13 6 0.000003494 0.000012424 0.000005571 14 1 -0.000000741 0.000002554 -0.000000238 15 1 -0.000003330 0.000006642 -0.000005729 16 6 -0.000007879 -0.000009489 -0.000000987 17 1 0.000000626 -0.000004025 0.000000546 18 1 -0.000002587 -0.000005185 -0.000003823 19 8 0.000014743 0.000060510 0.000025683 20 8 0.000082665 0.000070520 0.000027635 21 6 0.000017855 -0.000096499 -0.000058442 22 1 -0.000007028 -0.000016842 0.000003740 23 1 0.000005222 0.000007021 -0.000001136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096499 RMS 0.000023934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070676 RMS 0.000011592 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03849 0.00040 0.00308 0.00399 0.00542 Eigenvalues --- 0.01342 0.01459 0.01495 0.01618 0.02319 Eigenvalues --- 0.02418 0.02547 0.02821 0.03166 0.03533 Eigenvalues --- 0.03643 0.04085 0.04359 0.04716 0.05148 Eigenvalues --- 0.05203 0.05471 0.06775 0.07238 0.07470 Eigenvalues --- 0.07515 0.07962 0.08548 0.09119 0.09621 Eigenvalues --- 0.10241 0.10350 0.10669 0.11221 0.11812 Eigenvalues --- 0.11870 0.12700 0.14573 0.18652 0.18975 Eigenvalues --- 0.24167 0.25490 0.25832 0.25895 0.28671 Eigenvalues --- 0.29504 0.29895 0.30417 0.31518 0.31915 Eigenvalues --- 0.31945 0.32787 0.34005 0.35271 0.35273 Eigenvalues --- 0.35973 0.36065 0.37801 0.38795 0.39226 Eigenvalues --- 0.41550 0.41611 0.43873 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56840 0.56016 -0.17320 0.17016 0.15418 D63 R13 D33 D3 D54 1 -0.15237 -0.12289 0.11653 -0.11601 -0.11328 RFO step: Lambda0=3.593035671D-09 Lambda=-3.37460500D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080623 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61312 -0.00001 0.00000 -0.00007 -0.00007 2.61305 R2 2.66725 0.00000 0.00000 -0.00001 -0.00001 2.66724 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34766 0.00000 0.00000 0.00075 0.00075 4.34842 R5 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05777 R6 2.86228 -0.00001 0.00000 -0.00005 -0.00005 2.86223 R7 2.61304 -0.00001 0.00000 0.00002 0.00002 2.61305 R8 4.34977 0.00000 0.00000 -0.00119 -0.00119 4.34858 R9 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R10 2.86223 -0.00001 0.00000 0.00001 0.00001 2.86225 R11 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.04355 0.00000 0.00000 0.00000 0.00000 2.04354 R13 2.61420 -0.00002 0.00000 0.00001 0.00001 2.61421 R14 2.63214 -0.00005 0.00000 -0.00006 -0.00006 2.63207 R15 2.04351 0.00000 0.00000 0.00004 0.00004 2.04355 R16 2.63201 -0.00004 0.00000 0.00009 0.00009 2.63210 R17 2.07553 0.00000 0.00000 0.00001 0.00001 2.07554 R18 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07628 R19 2.94352 0.00001 0.00000 0.00002 0.00002 2.94354 R20 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07551 R21 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R22 2.68475 -0.00007 0.00000 -0.00044 -0.00044 2.68431 R23 2.68424 0.00005 0.00000 0.00030 0.00030 2.68454 R24 2.08719 0.00000 0.00000 0.00004 0.00004 2.08723 R25 2.06663 0.00000 0.00000 -0.00006 -0.00006 2.06657 A1 2.06889 0.00000 0.00000 0.00004 0.00004 2.06893 A2 2.09669 0.00000 0.00000 0.00002 0.00002 2.09671 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 1.69895 -0.00001 0.00000 -0.00034 -0.00034 1.69861 A5 2.07696 0.00000 0.00000 0.00003 0.00003 2.07699 A6 2.10593 0.00001 0.00000 0.00000 0.00000 2.10593 A7 1.73609 0.00000 0.00000 -0.00003 -0.00003 1.73606 A8 1.64397 0.00001 0.00000 0.00012 0.00012 1.64409 A9 2.02368 0.00000 0.00000 0.00008 0.00008 2.02376 A10 1.69856 -0.00001 0.00000 -0.00009 -0.00009 1.69846 A11 2.07703 0.00000 0.00000 -0.00008 -0.00008 2.07695 A12 2.10606 0.00001 0.00000 0.00011 0.00011 2.10617 A13 1.73622 0.00000 0.00000 0.00018 0.00018 1.73640 A14 1.64356 0.00001 0.00000 0.00018 0.00018 1.64374 A15 2.02376 0.00000 0.00000 -0.00014 -0.00014 2.02362 A16 2.06899 0.00000 0.00000 -0.00004 -0.00004 2.06895 A17 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A18 2.09666 0.00000 0.00000 -0.00001 -0.00001 2.09666 A19 1.54594 0.00001 0.00000 0.00013 0.00013 1.54607 A20 1.86859 0.00000 0.00000 -0.00019 -0.00019 1.86840 A21 1.78543 -0.00002 0.00000 -0.00064 -0.00064 1.78479 A22 2.22075 0.00000 0.00000 0.00015 0.00015 2.22091 A23 2.03230 0.00000 0.00000 0.00025 0.00025 2.03255 A24 1.90167 0.00001 0.00000 -0.00005 -0.00005 1.90162 A25 1.86815 0.00000 0.00000 0.00020 0.00020 1.86835 A26 1.54549 0.00001 0.00000 0.00039 0.00039 1.54588 A27 1.78541 -0.00002 0.00000 -0.00017 -0.00017 1.78524 A28 2.22115 -0.00001 0.00000 -0.00027 -0.00027 2.22088 A29 1.90165 0.00002 0.00000 -0.00007 -0.00007 1.90159 A30 2.03243 0.00000 0.00000 0.00009 0.00009 2.03252 A31 1.92279 0.00000 0.00000 -0.00009 -0.00009 1.92270 A32 1.88596 0.00000 0.00000 0.00006 0.00006 1.88602 A33 1.96920 0.00000 0.00000 -0.00002 -0.00002 1.96918 A34 1.83825 0.00000 0.00000 -0.00004 -0.00004 1.83822 A35 1.93668 0.00000 0.00000 0.00000 0.00000 1.93668 A36 1.90553 0.00001 0.00000 0.00009 0.00009 1.90562 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A38 1.92278 0.00000 0.00000 0.00004 0.00004 1.92282 A39 1.88596 0.00000 0.00000 -0.00007 -0.00007 1.88589 A40 1.93663 0.00000 0.00000 0.00004 0.00004 1.93667 A41 1.90557 0.00000 0.00000 0.00001 0.00001 1.90558 A42 1.83829 0.00000 0.00000 -0.00002 -0.00002 1.83828 A43 1.84769 0.00000 0.00000 -0.00028 -0.00028 1.84741 A44 1.84786 -0.00004 0.00000 -0.00052 -0.00052 1.84734 A45 1.87278 0.00002 0.00000 -0.00010 -0.00010 1.87268 A46 1.91792 -0.00001 0.00000 -0.00001 0.00000 1.91792 A47 1.91217 -0.00001 0.00000 0.00008 0.00008 1.91225 A48 1.91783 0.00002 0.00000 0.00015 0.00015 1.91798 A49 1.91239 -0.00002 0.00000 -0.00025 -0.00025 1.91214 A50 1.92988 0.00000 0.00000 0.00011 0.00011 1.92999 D1 -1.15230 -0.00001 0.00000 -0.00017 -0.00017 -1.15247 D2 -2.98728 0.00000 0.00000 0.00006 0.00006 -2.98722 D3 0.58129 0.00000 0.00000 -0.00024 -0.00024 0.58105 D4 1.73964 0.00000 0.00000 0.00003 0.00003 1.73967 D5 -0.09534 0.00000 0.00000 0.00027 0.00027 -0.09507 D6 -2.80995 0.00000 0.00000 -0.00004 -0.00004 -2.80999 D7 -0.00019 0.00000 0.00000 0.00054 0.00054 0.00035 D8 2.89295 0.00000 0.00000 0.00036 0.00036 2.89331 D9 -2.89308 0.00000 0.00000 0.00034 0.00034 -2.89274 D10 0.00006 0.00000 0.00000 0.00016 0.00016 0.00022 D11 -3.04011 0.00000 0.00000 -0.00032 -0.00032 -3.04043 D12 0.99641 0.00000 0.00000 -0.00049 -0.00049 0.99592 D13 -1.00201 0.00000 0.00000 -0.00009 -0.00009 -1.00210 D14 -0.92587 0.00000 0.00000 -0.00039 -0.00039 -0.92626 D15 3.11064 0.00000 0.00000 -0.00056 -0.00056 3.11008 D16 1.11222 0.00000 0.00000 -0.00016 -0.00016 1.11207 D17 1.11957 0.00000 0.00000 -0.00029 -0.00029 1.11928 D18 -1.12710 0.00000 0.00000 -0.00046 -0.00046 -1.12756 D19 -3.12552 0.00000 0.00000 -0.00006 -0.00005 -3.12557 D20 -0.55090 0.00000 0.00000 -0.00053 -0.00053 -0.55143 D21 -2.72584 0.00000 0.00000 -0.00060 -0.00060 -2.72644 D22 1.55760 0.00001 0.00000 -0.00056 -0.00056 1.55704 D23 1.21353 0.00000 0.00000 -0.00085 -0.00085 1.21268 D24 -0.96141 -0.00001 0.00000 -0.00093 -0.00093 -0.96234 D25 -2.96116 0.00000 0.00000 -0.00089 -0.00089 -2.96205 D26 3.00528 0.00000 0.00000 -0.00081 -0.00081 3.00446 D27 0.83033 0.00000 0.00000 -0.00089 -0.00089 0.82944 D28 -1.16941 0.00000 0.00000 -0.00085 -0.00085 -1.17026 D29 1.15207 0.00001 0.00000 0.00009 0.00009 1.15217 D30 -1.74012 0.00001 0.00000 0.00027 0.00027 -1.73985 D31 2.98699 0.00000 0.00000 0.00023 0.00023 2.98722 D32 0.09479 0.00000 0.00000 0.00041 0.00041 0.09520 D33 -0.58082 0.00000 0.00000 -0.00009 -0.00009 -0.58091 D34 2.81016 0.00000 0.00000 0.00009 0.00009 2.81026 D35 -0.99637 -0.00001 0.00000 -0.00069 -0.00069 -0.99706 D36 3.03998 0.00000 0.00000 -0.00059 -0.00059 3.03939 D37 1.00185 0.00000 0.00000 -0.00076 -0.00076 1.00110 D38 -3.11061 0.00000 0.00000 -0.00062 -0.00062 -3.11124 D39 0.92574 0.00000 0.00000 -0.00052 -0.00052 0.92521 D40 -1.11238 0.00000 0.00000 -0.00069 -0.00069 -1.11308 D41 1.12712 0.00000 0.00000 -0.00055 -0.00055 1.12657 D42 -1.11972 0.00000 0.00000 -0.00045 -0.00045 -1.12017 D43 3.12535 0.00001 0.00000 -0.00062 -0.00062 3.12472 D44 2.72527 0.00000 0.00000 -0.00076 -0.00076 2.72451 D45 -1.55822 -0.00001 0.00000 -0.00081 -0.00081 -1.55903 D46 0.55024 0.00000 0.00000 -0.00068 -0.00068 0.54957 D47 0.96153 0.00000 0.00000 -0.00078 -0.00078 0.96075 D48 2.96123 0.00000 0.00000 -0.00084 -0.00084 2.96039 D49 -1.21350 0.00000 0.00000 -0.00070 -0.00070 -1.21420 D50 -0.83017 0.00000 0.00000 -0.00105 -0.00105 -0.83122 D51 1.16953 -0.00001 0.00000 -0.00111 -0.00111 1.16843 D52 -3.00519 0.00000 0.00000 -0.00097 -0.00097 -3.00616 D53 0.00001 0.00000 0.00000 0.00065 0.00065 0.00066 D54 1.77203 0.00001 0.00000 0.00122 0.00122 1.77325 D55 -1.91853 0.00002 0.00000 0.00078 0.00078 -1.91775 D56 -1.77281 -0.00001 0.00000 0.00057 0.00057 -1.77225 D57 -0.00079 0.00000 0.00000 0.00113 0.00113 0.00034 D58 2.59184 0.00001 0.00000 0.00069 0.00069 2.59253 D59 1.91878 -0.00002 0.00000 -0.00019 -0.00019 1.91859 D60 -2.59238 -0.00001 0.00000 0.00037 0.00037 -2.59201 D61 0.00025 0.00000 0.00000 -0.00006 -0.00006 0.00018 D62 2.15843 0.00001 0.00000 0.00128 0.00128 2.15971 D63 -2.47387 0.00000 0.00000 0.00116 0.00116 -2.47271 D64 0.18439 0.00001 0.00000 0.00181 0.00181 0.18620 D65 -2.15835 0.00000 0.00000 -0.00177 -0.00177 -2.16012 D66 -0.18482 0.00000 0.00000 -0.00164 -0.00164 -0.18647 D67 2.47445 0.00000 0.00000 -0.00215 -0.00215 2.47230 D68 0.00035 0.00000 0.00000 0.00091 0.00091 0.00126 D69 2.16770 0.00000 0.00000 0.00098 0.00098 2.16868 D70 -2.09692 0.00000 0.00000 0.00099 0.00099 -2.09593 D71 -2.16706 0.00000 0.00000 0.00104 0.00104 -2.16602 D72 0.00029 0.00000 0.00000 0.00112 0.00112 0.00141 D73 2.01885 0.00000 0.00000 0.00112 0.00112 2.01997 D74 2.09761 0.00000 0.00000 0.00103 0.00103 2.09864 D75 -2.01822 0.00000 0.00000 0.00110 0.00110 -2.01712 D76 0.00034 0.00000 0.00000 0.00111 0.00111 0.00145 D77 -0.29717 -0.00002 0.00000 -0.00285 -0.00285 -0.30002 D78 1.78746 0.00001 0.00000 -0.00273 -0.00273 1.78472 D79 -2.37207 0.00000 0.00000 -0.00255 -0.00254 -2.37462 D80 0.29734 0.00002 0.00000 0.00279 0.00279 0.30013 D81 -1.78735 0.00001 0.00000 0.00277 0.00277 -1.78458 D82 2.37210 0.00001 0.00000 0.00269 0.00269 2.37479 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004044 0.001800 NO RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-1.669471D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784621 -0.704688 1.529575 2 6 0 1.107758 -1.365944 0.358951 3 6 0 1.107580 1.366852 0.357524 4 6 0 0.784742 0.706757 1.528891 5 1 0 0.317471 -1.243874 2.349814 6 1 0 0.317865 1.246824 2.348704 7 6 0 -0.716110 -0.692045 -0.871637 8 1 0 -0.387397 -1.346541 -1.667251 9 6 0 -0.716659 0.691333 -0.871785 10 1 0 -0.388732 1.345902 -1.667668 11 1 0 0.970248 2.445782 0.304468 12 1 0 0.970278 -2.444896 0.306834 13 6 0 2.115372 0.778835 -0.608246 14 1 0 1.943603 1.170706 -1.619808 15 1 0 3.112585 1.140661 -0.322175 16 6 0 2.116162 -0.778816 -0.606707 17 1 0 1.946213 -1.172839 -1.617725 18 1 0 3.113340 -1.139032 -0.318471 19 8 0 -1.780300 -1.144802 -0.095429 20 8 0 -1.781085 1.143381 -0.095465 21 6 0 -2.578685 -0.001055 0.173235 22 1 0 -3.468119 -0.001427 -0.481639 23 1 0 -2.876136 -0.001092 1.225587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.401933 2.732796 0.000000 4 C 1.411445 2.401914 1.382769 0.000000 5 H 1.087080 2.145458 3.377777 2.167307 0.000000 6 H 2.167310 3.377811 2.145427 1.087079 2.490699 7 C 2.831637 2.301082 3.012597 3.157806 3.427907 8 H 3.464866 2.518205 3.700969 3.975584 4.079729 9 C 3.157411 3.012573 2.301167 2.831552 3.897839 10 H 3.975429 3.701456 2.518093 3.464612 4.831751 11 H 3.385380 3.814595 1.088928 2.134907 4.268854 12 H 2.134921 1.088924 3.814557 3.385375 2.458124 13 C 2.922673 2.559460 1.514636 2.518556 4.009229 14 H 3.844340 3.323961 2.155748 3.387110 4.922641 15 H 3.500529 3.281209 2.129131 3.005590 4.542928 16 C 2.518372 1.514626 2.559467 2.922394 3.491788 17 H 3.387323 2.155816 3.324898 3.844878 4.289430 18 H 3.004474 2.129026 3.280167 3.498865 3.866215 19 O 3.068087 2.931935 3.854014 3.556140 3.223301 20 O 3.555131 3.853390 2.932494 3.068002 4.010275 21 C 3.694128 3.935387 3.936201 3.694785 3.830119 22 H 4.756612 4.848417 4.849062 4.757162 4.887892 23 H 3.740133 4.299452 4.300557 3.740999 3.606593 6 7 8 9 10 6 H 0.000000 7 C 3.898579 0.000000 8 H 4.832270 1.081397 0.000000 9 C 3.427880 1.383378 2.212264 0.000000 10 H 4.079258 2.212255 2.692444 1.081400 0.000000 11 H 2.458049 3.751397 4.484706 2.703204 2.635504 12 H 4.268920 2.702811 2.635656 3.751111 4.485055 13 C 3.491934 3.201587 3.450010 2.845612 2.777495 14 H 4.289278 3.332218 3.431085 2.804698 2.339396 15 H 3.867212 4.280144 4.499476 3.894493 3.756554 16 C 4.008933 2.845959 2.777566 3.202574 3.451747 17 H 4.923297 2.806381 2.340590 3.335034 3.434897 18 H 4.541015 3.894930 3.757317 4.280804 4.501082 19 O 4.011978 1.392834 2.109858 2.259525 3.257607 20 O 3.223392 2.259514 3.257697 1.392847 2.109854 21 C 3.831432 2.244640 3.162193 2.244684 3.162136 22 H 4.889034 2.864019 3.564527 2.864030 3.564349 23 H 3.608369 3.088927 4.046302 3.088974 4.046294 11 12 13 14 15 11 H 0.000000 12 H 4.890679 0.000000 13 C 2.218799 3.541336 0.000000 14 H 2.505210 4.210925 1.098328 0.000000 15 H 2.585659 4.223903 1.098721 1.746790 0.000000 16 C 3.541383 2.218880 1.557652 2.203811 2.181333 17 H 4.212096 2.504896 2.203791 2.343547 2.896750 18 H 4.222770 2.586311 2.181312 2.897697 2.279696 19 O 4.540674 3.068834 4.374886 4.642495 5.405098 20 O 3.070183 4.539557 3.946925 4.024633 4.898919 21 C 4.312673 4.311073 4.822148 5.003909 5.825761 22 H 5.128928 5.127534 5.639168 5.652970 6.680978 23 H 4.650840 4.648783 5.374605 5.718327 6.289988 16 17 18 19 20 16 C 0.000000 17 H 1.098314 0.000000 18 H 1.098727 1.746823 0.000000 19 O 3.946868 4.025552 4.898724 0.000000 20 O 4.375470 4.644879 5.405047 2.288184 0.000000 21 C 4.822323 5.005528 5.825454 1.420478 1.420598 22 H 5.639519 5.654900 6.681046 2.074897 2.075043 23 H 5.374494 5.719480 6.289105 2.062526 2.062555 21 22 23 21 C 0.000000 22 H 1.104516 0.000000 23 H 1.093582 1.806949 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 -0.813383 0.705168 1.467003 2 6 0 -1.102490 1.366329 0.287460 3 6 0 -1.103222 -1.366467 0.286493 4 6 0 -0.813975 -0.706277 1.466550 5 1 0 -0.369828 1.244339 2.300247 6 1 0 -0.371056 -1.246360 2.299542 7 6 0 0.755779 0.691588 -0.890054 8 1 0 0.450311 1.346056 -1.694901 9 6 0 0.755851 -0.691791 -0.889956 10 1 0 0.450721 -1.346387 -1.694832 11 1 0 -0.964796 -2.445453 0.237588 12 1 0 -0.963194 2.445225 0.239139 13 6 0 -2.082618 -0.778275 -0.707958 14 1 0 -1.881965 -1.170383 -1.714097 15 1 0 -3.087772 -1.139709 -0.450624 16 6 0 -2.082910 0.779376 -0.706702 17 1 0 -1.883818 1.173163 -1.712479 18 1 0 -3.087840 1.139985 -0.447323 19 8 0 1.797363 1.144117 -0.083637 20 8 0 1.797353 -1.144067 -0.083270 21 6 0 2.587293 0.000143 0.208066 22 1 0 3.495194 0.000095 -0.420957 23 1 0 2.854357 0.000264 1.268537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533246 0.9990200 0.9274126 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1378896987 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000039 -0.000025 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.490586514 A.U. after 8 cycles NFock= 8 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 0.000000132 0.000000177 0.000002461 2 6 -0.000003552 0.000000362 0.000001036 3 6 0.000008948 0.000001298 0.000004632 4 6 -0.000000279 -0.000002033 -0.000000783 5 1 0.000000683 0.000000219 -0.000000400 6 1 -0.000001030 -0.000000492 -0.000001139 7 6 0.000001417 0.000005175 -0.000002717 8 1 -0.000003274 0.000001041 -0.000002201 9 6 -0.000023896 0.000009053 -0.000013171 10 1 0.000005766 -0.000000904 0.000001390 11 1 -0.000004283 -0.000000209 -0.000000791 12 1 0.000005553 -0.000001017 0.000002023 13 6 -0.000004558 0.000004942 -0.000003547 14 1 0.000000635 0.000000879 -0.000000751 15 1 -0.000000308 0.000000746 -0.000000608 16 6 0.000001966 -0.000003366 0.000000765 17 1 -0.000004115 0.000000831 -0.000001076 18 1 -0.000000888 -0.000002987 -0.000004515 19 8 0.000018291 -0.000027007 0.000012785 20 8 0.000005330 -0.000030486 0.000006501 21 6 0.000000562 0.000036620 -0.000000834 22 1 -0.000000750 0.000008807 -0.000000284 23 1 -0.000002349 -0.000001651 0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036620 RMS 0.000008413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025506 RMS 0.000003903 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03830 0.00062 0.00179 0.00391 0.00534 Eigenvalues --- 0.01342 0.01460 0.01495 0.01617 0.02321 Eigenvalues --- 0.02411 0.02547 0.02798 0.03162 0.03524 Eigenvalues --- 0.03640 0.04085 0.04359 0.04717 0.05122 Eigenvalues --- 0.05204 0.05469 0.06531 0.07238 0.07460 Eigenvalues --- 0.07516 0.07962 0.08547 0.09092 0.09613 Eigenvalues --- 0.10279 0.10367 0.10669 0.11264 0.11812 Eigenvalues --- 0.11871 0.12701 0.14573 0.18657 0.18954 Eigenvalues --- 0.24301 0.25483 0.25825 0.25895 0.28671 Eigenvalues --- 0.29511 0.29895 0.30417 0.31518 0.31907 Eigenvalues --- 0.31929 0.32788 0.34006 0.35271 0.35273 Eigenvalues --- 0.35973 0.36065 0.37824 0.38795 0.39236 Eigenvalues --- 0.41551 0.41596 0.43871 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.57041 0.55689 -0.17311 0.17284 -0.15124 D67 R13 D3 D33 D56 1 0.15040 -0.12285 -0.11655 0.11572 0.11404 RFO step: Lambda0=7.926694752D-10 Lambda=-9.97301737D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076132 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66724 0.00000 0.00000 -0.00002 -0.00002 2.66722 R3 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 4.34842 0.00000 0.00000 -0.00009 -0.00009 4.34833 R5 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R6 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61307 R8 4.34858 0.00000 0.00000 -0.00038 -0.00038 4.34819 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86223 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04354 0.00000 0.00000 0.00001 0.00001 2.04356 R13 2.61421 0.00000 0.00000 0.00007 0.00007 2.61427 R14 2.63207 0.00000 0.00000 0.00010 0.00010 2.63218 R15 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R16 2.63210 -0.00001 0.00000 0.00003 0.00003 2.63213 R17 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07552 R18 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R19 2.94354 0.00001 0.00000 0.00002 0.00002 2.94356 R20 2.07551 0.00000 0.00000 0.00001 0.00001 2.07553 R21 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R22 2.68431 0.00003 0.00000 0.00017 0.00017 2.68448 R23 2.68454 -0.00002 0.00000 -0.00023 -0.00023 2.68431 R24 2.08723 0.00000 0.00000 0.00003 0.00003 2.08726 R25 2.06657 0.00000 0.00000 -0.00003 -0.00003 2.06654 A1 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A2 2.09671 0.00000 0.00000 -0.00004 -0.00004 2.09667 A3 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A4 1.69861 0.00000 0.00000 -0.00018 -0.00018 1.69843 A5 2.07699 0.00000 0.00000 -0.00003 -0.00003 2.07695 A6 2.10593 0.00000 0.00000 0.00018 0.00018 2.10611 A7 1.73606 0.00000 0.00000 0.00025 0.00025 1.73631 A8 1.64409 0.00000 0.00000 -0.00018 -0.00018 1.64390 A9 2.02376 0.00000 0.00000 -0.00010 -0.00010 2.02366 A10 1.69846 0.00000 0.00000 0.00000 0.00000 1.69846 A11 2.07695 0.00000 0.00000 -0.00002 -0.00002 2.07693 A12 2.10617 0.00000 0.00000 -0.00011 -0.00011 2.10606 A13 1.73640 0.00000 0.00000 -0.00017 -0.00017 1.73623 A14 1.64374 0.00000 0.00000 0.00027 0.00027 1.64401 A15 2.02362 0.00000 0.00000 0.00008 0.00008 2.02370 A16 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A17 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A18 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A19 1.54607 0.00000 0.00000 -0.00001 -0.00001 1.54606 A20 1.86840 0.00000 0.00000 -0.00004 -0.00004 1.86836 A21 1.78479 -0.00001 0.00000 -0.00001 -0.00001 1.78478 A22 2.22091 0.00000 0.00000 -0.00001 -0.00001 2.22090 A23 2.03255 0.00000 0.00000 0.00012 0.00012 2.03267 A24 1.90162 0.00000 0.00000 -0.00007 -0.00007 1.90155 A25 1.86835 0.00000 0.00000 0.00005 0.00005 1.86840 A26 1.54588 0.00000 0.00000 0.00026 0.00026 1.54613 A27 1.78524 -0.00001 0.00000 -0.00053 -0.00053 1.78471 A28 2.22088 0.00000 0.00000 -0.00002 -0.00002 2.22087 A29 1.90159 0.00000 0.00000 -0.00007 -0.00007 1.90152 A30 2.03252 0.00000 0.00000 0.00018 0.00018 2.03271 A31 1.92270 0.00000 0.00000 0.00005 0.00005 1.92275 A32 1.88602 0.00000 0.00000 -0.00006 -0.00006 1.88596 A33 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A34 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 A35 1.93668 0.00000 0.00000 -0.00002 -0.00001 1.93667 A36 1.90562 0.00000 0.00000 0.00001 0.00001 1.90563 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A38 1.92282 0.00000 0.00000 -0.00011 -0.00011 1.92271 A39 1.88589 0.00000 0.00000 0.00010 0.00010 1.88599 A40 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A41 1.90558 0.00000 0.00000 0.00007 0.00007 1.90565 A42 1.83828 0.00000 0.00000 -0.00004 -0.00004 1.83824 A43 1.84741 -0.00001 0.00000 -0.00028 -0.00029 1.84713 A44 1.84734 0.00001 0.00000 -0.00014 -0.00014 1.84720 A45 1.87268 0.00000 0.00000 -0.00012 -0.00012 1.87256 A46 1.91792 0.00001 0.00000 0.00005 0.00005 1.91797 A47 1.91225 0.00000 0.00000 -0.00007 -0.00007 1.91218 A48 1.91798 -0.00001 0.00000 -0.00007 -0.00007 1.91791 A49 1.91214 0.00000 0.00000 0.00011 0.00011 1.91225 A50 1.92999 0.00000 0.00000 0.00010 0.00010 1.93009 D1 -1.15247 0.00000 0.00000 0.00012 0.00012 -1.15235 D2 -2.98722 0.00000 0.00000 -0.00006 -0.00006 -2.98728 D3 0.58105 0.00000 0.00000 -0.00017 -0.00017 0.58088 D4 1.73967 0.00000 0.00000 0.00002 0.00002 1.73969 D5 -0.09507 0.00000 0.00000 -0.00016 -0.00016 -0.09524 D6 -2.80999 0.00000 0.00000 -0.00027 -0.00027 -2.81026 D7 0.00035 0.00000 0.00000 -0.00037 -0.00037 -0.00002 D8 2.89331 0.00000 0.00000 -0.00041 -0.00041 2.89290 D9 -2.89274 0.00000 0.00000 -0.00026 -0.00026 -2.89300 D10 0.00022 0.00000 0.00000 -0.00030 -0.00030 -0.00008 D11 -3.04043 0.00000 0.00000 0.00064 0.00064 -3.03979 D12 0.99592 0.00000 0.00000 0.00066 0.00066 0.99657 D13 -1.00210 0.00000 0.00000 0.00076 0.00076 -1.00134 D14 -0.92626 0.00000 0.00000 0.00062 0.00062 -0.92564 D15 3.11008 0.00000 0.00000 0.00064 0.00064 3.11072 D16 1.11207 0.00000 0.00000 0.00074 0.00074 1.11281 D17 1.11928 0.00000 0.00000 0.00051 0.00051 1.11980 D18 -1.12756 0.00000 0.00000 0.00054 0.00054 -1.12702 D19 -3.12557 0.00000 0.00000 0.00064 0.00064 -3.12494 D20 -0.55143 0.00000 0.00000 0.00115 0.00115 -0.55027 D21 -2.72644 0.00000 0.00000 0.00125 0.00125 -2.72519 D22 1.55704 0.00000 0.00000 0.00131 0.00131 1.55834 D23 1.21268 0.00000 0.00000 0.00087 0.00087 1.21354 D24 -0.96234 0.00000 0.00000 0.00097 0.00097 -0.96137 D25 -2.96205 0.00000 0.00000 0.00102 0.00102 -2.96103 D26 3.00446 0.00000 0.00000 0.00104 0.00104 3.00550 D27 0.82944 0.00000 0.00000 0.00114 0.00114 0.83058 D28 -1.17026 0.00000 0.00000 0.00119 0.00119 -1.16907 D29 1.15217 0.00000 0.00000 0.00022 0.00022 1.15239 D30 -1.73985 0.00000 0.00000 0.00027 0.00027 -1.73959 D31 2.98722 0.00000 0.00000 0.00002 0.00002 2.98723 D32 0.09520 0.00000 0.00000 0.00006 0.00006 0.09526 D33 -0.58091 0.00000 0.00000 -0.00007 -0.00007 -0.58098 D34 2.81026 0.00000 0.00000 -0.00003 -0.00003 2.81023 D35 -0.99706 0.00000 0.00000 0.00058 0.00058 -0.99649 D36 3.03939 0.00000 0.00000 0.00049 0.00049 3.03988 D37 1.00110 0.00000 0.00000 0.00028 0.00028 1.00138 D38 -3.11124 0.00000 0.00000 0.00064 0.00064 -3.11060 D39 0.92521 0.00000 0.00000 0.00055 0.00055 0.92576 D40 -1.11308 0.00000 0.00000 0.00035 0.00035 -1.11273 D41 1.12657 0.00000 0.00000 0.00052 0.00052 1.12709 D42 -1.12017 0.00000 0.00000 0.00043 0.00043 -1.11974 D43 3.12472 0.00000 0.00000 0.00023 0.00023 3.12495 D44 2.72451 0.00000 0.00000 0.00107 0.00107 2.72558 D45 -1.55903 0.00000 0.00000 0.00110 0.00110 -1.55793 D46 0.54957 0.00000 0.00000 0.00106 0.00106 0.55063 D47 0.96075 0.00000 0.00000 0.00092 0.00092 0.96167 D48 2.96039 0.00000 0.00000 0.00095 0.00095 2.96135 D49 -1.21420 0.00000 0.00000 0.00092 0.00092 -1.21328 D50 -0.83122 0.00000 0.00000 0.00096 0.00096 -0.83026 D51 1.16843 0.00000 0.00000 0.00099 0.00099 1.16942 D52 -3.00616 0.00000 0.00000 0.00095 0.00095 -3.00521 D53 0.00066 0.00000 0.00000 -0.00071 -0.00071 -0.00005 D54 1.77325 0.00000 0.00000 -0.00033 -0.00033 1.77292 D55 -1.91775 0.00001 0.00000 -0.00009 -0.00009 -1.91784 D56 -1.77225 0.00000 0.00000 -0.00066 -0.00066 -1.77290 D57 0.00034 0.00000 0.00000 -0.00028 -0.00028 0.00006 D58 2.59253 0.00000 0.00000 -0.00004 -0.00004 2.59249 D59 1.91859 -0.00001 0.00000 -0.00077 -0.00077 1.91781 D60 -2.59201 -0.00001 0.00000 -0.00040 -0.00040 -2.59240 D61 0.00018 0.00000 0.00000 -0.00016 -0.00016 0.00003 D62 2.15971 0.00000 0.00000 0.00118 0.00118 2.16089 D63 -2.47271 0.00000 0.00000 0.00119 0.00119 -2.47151 D64 0.18620 0.00000 0.00000 0.00126 0.00126 0.18745 D65 -2.16012 0.00000 0.00000 -0.00083 -0.00083 -2.16095 D66 -0.18647 -0.00001 0.00000 -0.00105 -0.00105 -0.18751 D67 2.47230 0.00000 0.00000 -0.00090 -0.00090 2.47140 D68 0.00126 0.00000 0.00000 -0.00148 -0.00148 -0.00022 D69 2.16868 0.00000 0.00000 -0.00164 -0.00164 2.16705 D70 -2.09593 0.00000 0.00000 -0.00166 -0.00166 -2.09759 D71 -2.16602 0.00000 0.00000 -0.00153 -0.00153 -2.16755 D72 0.00141 0.00000 0.00000 -0.00168 -0.00168 -0.00028 D73 2.01997 0.00000 0.00000 -0.00170 -0.00170 2.01827 D74 2.09864 0.00000 0.00000 -0.00156 -0.00156 2.09708 D75 -2.01712 0.00000 0.00000 -0.00172 -0.00172 -2.01884 D76 0.00145 0.00000 0.00000 -0.00174 -0.00174 -0.00029 D77 -0.30002 0.00000 0.00000 -0.00191 -0.00191 -0.30194 D78 1.78472 -0.00001 0.00000 -0.00204 -0.00204 1.78269 D79 -2.37462 0.00000 0.00000 -0.00193 -0.00193 -2.37655 D80 0.30013 0.00001 0.00000 0.00183 0.00183 0.30196 D81 -1.78458 0.00000 0.00000 0.00189 0.00189 -1.78270 D82 2.37479 0.00000 0.00000 0.00174 0.00174 2.37653 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003336 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-4.946987D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785068 -0.704758 1.529639 2 6 0 1.108184 -1.365969 0.358977 3 6 0 1.107344 1.366812 0.357489 4 6 0 0.784622 0.706675 1.528872 5 1 0 0.318250 -1.244090 2.349967 6 1 0 0.317393 1.246591 2.348581 7 6 0 -0.716215 -0.692471 -0.870954 8 1 0 -0.387965 -1.347370 -1.666439 9 6 0 -0.716570 0.690942 -0.871728 10 1 0 -0.388698 1.345093 -1.667984 11 1 0 0.969599 2.445684 0.304357 12 1 0 0.971167 -2.444991 0.307021 13 6 0 2.115573 0.779046 -0.607963 14 1 0 1.944588 1.171477 -1.619430 15 1 0 3.112685 1.140456 -0.321000 16 6 0 2.115927 -0.778617 -0.607242 17 1 0 1.944839 -1.172051 -1.618305 18 1 0 3.113276 -1.139330 -0.320237 19 8 0 -1.780079 -1.144652 -0.093869 20 8 0 -1.780638 1.143403 -0.095125 21 6 0 -2.578785 -0.000617 0.173077 22 1 0 -3.467255 -0.001142 -0.483128 23 1 0 -2.877697 -0.000141 1.225000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382770 0.000000 3 C 2.401916 2.732781 0.000000 4 C 1.411434 2.401916 1.382776 0.000000 5 H 1.087077 2.145435 3.377787 2.167299 0.000000 6 H 2.167291 3.377772 2.145443 1.087077 2.490682 7 C 2.831404 2.301035 3.012488 3.157418 3.427643 8 H 3.464660 2.518158 3.701218 3.975433 4.079329 9 C 3.157445 3.012515 2.300964 2.831379 3.898015 10 H 3.975476 3.701228 2.518165 3.464700 4.831933 11 H 3.385359 3.814563 1.088927 2.134901 4.268865 12 H 2.134910 1.088927 3.814569 3.385369 2.458067 13 C 2.922544 2.559471 1.514626 2.518478 4.009090 14 H 3.844657 3.324500 2.155770 3.387236 4.923013 15 H 3.499640 3.280634 2.129078 3.005007 4.541915 16 C 2.518512 1.514632 2.559455 2.922576 3.491905 17 H 3.387180 2.155746 3.324302 3.844534 4.289309 18 H 3.005237 2.129106 3.280827 3.499938 3.866929 19 O 3.067452 2.931914 3.853361 3.555052 3.222609 20 O 3.555053 3.853369 2.931759 3.067354 4.010478 21 C 3.694804 3.936049 3.935914 3.694719 3.831173 22 H 4.756948 4.848354 4.848184 4.756849 4.888906 23 H 3.742343 4.301480 4.301359 3.742260 3.609299 6 7 8 9 10 6 H 0.000000 7 C 3.897911 0.000000 8 H 4.831826 1.081405 0.000000 9 C 3.427567 1.383413 2.212298 0.000000 10 H 4.079346 2.212282 2.692464 1.081406 0.000000 11 H 2.458058 3.751179 4.484894 2.702862 2.635603 12 H 4.268860 2.703000 2.635632 3.751264 4.484933 13 C 3.491877 3.202117 3.451046 2.845764 2.777666 14 H 4.289350 3.333826 3.433308 2.805662 2.340240 15 H 3.866728 4.280484 4.500448 3.894683 3.757116 16 C 4.009125 2.845698 2.777562 3.201968 3.450864 17 H 4.922865 2.805305 2.339877 3.333350 3.432765 18 H 4.542265 3.894609 3.756891 4.280393 4.500290 19 O 4.010361 1.392888 2.109989 2.259540 3.257701 20 O 3.222434 2.259500 3.257685 1.392865 2.109991 21 C 3.830951 2.244511 3.161843 2.244485 3.161791 22 H 4.888658 2.862964 3.562945 2.862911 3.562829 23 H 3.609068 3.089393 4.046505 3.089390 4.046496 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.218844 3.541367 0.000000 14 H 2.505029 4.211604 1.098319 0.000000 15 H 2.586021 4.223263 1.098725 1.746806 0.000000 16 C 3.541355 2.218820 1.557662 2.203802 2.181353 17 H 4.211381 2.505054 2.203797 2.343528 2.897336 18 H 4.223482 2.585892 2.181367 2.897165 2.279787 19 O 4.539805 3.069357 4.375045 4.643807 5.404854 20 O 3.069092 4.539904 3.946672 4.025122 4.898534 21 C 4.311920 4.312199 4.822333 5.004777 5.825717 22 H 5.127647 5.127994 5.638462 5.652810 6.680205 23 H 4.650949 4.651207 5.375838 5.719957 6.290926 16 17 18 19 20 16 C 0.000000 17 H 1.098322 0.000000 18 H 1.098723 1.746797 0.000000 19 O 3.946695 4.024882 4.898592 0.000000 20 O 4.374888 4.643338 5.404807 2.288055 0.000000 21 C 4.822292 5.004446 5.825769 1.420566 1.420476 22 H 5.638421 5.652470 6.680225 2.075018 2.074899 23 H 5.375818 5.719668 6.291047 2.062543 2.062513 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.093567 1.807009 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 -0.813565 0.705716 1.466745 2 6 0 -1.102872 1.366392 0.286973 3 6 0 -1.102773 -1.366389 0.286940 4 6 0 -0.813502 -0.705717 1.466730 5 1 0 -0.370249 1.245357 2.299809 6 1 0 -0.370067 -1.245324 2.299752 7 6 0 0.755771 0.691745 -0.889914 8 1 0 0.450598 1.346310 -1.694806 9 6 0 0.755751 -0.691668 -0.889953 10 1 0 0.450602 -1.346154 -1.694920 11 1 0 -0.963874 -2.445327 0.238336 12 1 0 -0.964115 2.445350 0.238393 13 6 0 -2.082804 -0.778862 -0.707265 14 1 0 -1.883068 -1.171877 -1.713222 15 1 0 -3.087819 -1.139849 -0.448754 16 6 0 -2.082731 0.778800 -0.707371 17 1 0 -1.882678 1.171651 -1.713332 18 1 0 -3.087779 1.139937 -0.449201 19 8 0 1.797100 1.144050 -0.082951 20 8 0 1.797038 -1.144005 -0.082993 21 6 0 2.587514 -0.000060 0.207333 22 1 0 3.494392 -0.000125 -0.423189 23 1 0 2.856213 -0.000058 1.267375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534688 0.9990969 0.9274615 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1519421662 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000144 -0.000026 -0.000032 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.490586526 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004348 0.000002205 0.000000315 2 6 0.000001606 0.000000409 -0.000004024 3 6 -0.000003790 0.000000421 0.000001077 4 6 -0.000001094 -0.000001568 -0.000001770 5 1 0.000001810 0.000000289 0.000000332 6 1 0.000003529 0.000000442 0.000001022 7 6 -0.000011149 -0.000000965 0.000011022 8 1 -0.000002569 -0.000000208 0.000000605 9 6 0.000004820 -0.000015481 0.000006588 10 1 -0.000002505 0.000002271 0.000001917 11 1 0.000001561 0.000000125 -0.000001229 12 1 -0.000002290 0.000000301 -0.000000293 13 6 0.000002124 -0.000002244 0.000001433 14 1 -0.000001756 -0.000000344 -0.000001317 15 1 -0.000000038 -0.000000455 -0.000001835 16 6 -0.000002212 -0.000000089 -0.000003269 17 1 0.000000607 -0.000000339 -0.000001457 18 1 0.000000596 0.000001872 -0.000000091 19 8 -0.000007121 0.000021836 -0.000007185 20 8 0.000001433 0.000024932 0.000000137 21 6 0.000011926 -0.000026335 -0.000006681 22 1 -0.000002546 -0.000008531 0.000004643 23 1 0.000002712 0.000001456 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026335 RMS 0.000006486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024309 RMS 0.000003225 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03826 0.00062 0.00202 0.00373 0.00537 Eigenvalues --- 0.01342 0.01458 0.01494 0.01616 0.02319 Eigenvalues --- 0.02407 0.02546 0.02781 0.03159 0.03513 Eigenvalues --- 0.03637 0.04085 0.04358 0.04718 0.05102 Eigenvalues --- 0.05204 0.05467 0.06411 0.07238 0.07457 Eigenvalues --- 0.07516 0.07963 0.08547 0.09082 0.09606 Eigenvalues --- 0.10303 0.10394 0.10670 0.11290 0.11813 Eigenvalues --- 0.11871 0.12702 0.14573 0.18660 0.18935 Eigenvalues --- 0.24361 0.25485 0.25842 0.25895 0.28670 Eigenvalues --- 0.29518 0.29895 0.30417 0.31518 0.31906 Eigenvalues --- 0.31929 0.32795 0.34010 0.35271 0.35273 Eigenvalues --- 0.35973 0.36065 0.37832 0.38795 0.39240 Eigenvalues --- 0.41552 0.41595 0.43871 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56857 0.55836 -0.17362 0.17287 -0.15213 D67 R13 D33 D3 D56 1 0.15186 -0.12284 0.11631 -0.11602 0.11247 RFO step: Lambda0=3.361806666D-11 Lambda=-1.49777268D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013950 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34833 0.00000 0.00000 0.00003 0.00003 4.34836 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R7 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R8 4.34819 0.00000 0.00000 0.00010 0.00010 4.34829 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61427 0.00000 0.00000 -0.00002 -0.00002 2.61425 R14 2.63218 -0.00001 0.00000 -0.00006 -0.00006 2.63212 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68448 -0.00002 0.00000 -0.00009 -0.00009 2.68439 R23 2.68431 0.00001 0.00000 0.00009 0.00009 2.68440 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 1.69843 0.00000 0.00000 0.00004 0.00004 1.69848 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10611 0.00000 0.00000 -0.00003 -0.00003 2.10608 A7 1.73631 0.00000 0.00000 -0.00005 -0.00005 1.73626 A8 1.64390 0.00000 0.00000 0.00003 0.00003 1.64393 A9 2.02366 0.00000 0.00000 0.00003 0.00003 2.02368 A10 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A11 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A12 2.10606 0.00000 0.00000 0.00000 0.00000 2.10607 A13 1.73623 0.00000 0.00000 0.00003 0.00003 1.73626 A14 1.64401 0.00000 0.00000 -0.00006 -0.00006 1.64394 A15 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A20 1.86836 0.00000 0.00000 0.00001 0.00001 1.86838 A21 1.78478 0.00000 0.00000 0.00005 0.00005 1.78483 A22 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A23 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A24 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A25 1.86840 0.00000 0.00000 -0.00001 -0.00001 1.86839 A26 1.54613 0.00000 0.00000 -0.00006 -0.00006 1.54607 A27 1.78471 0.00000 0.00000 0.00012 0.00012 1.78483 A28 2.22087 0.00000 0.00000 0.00001 0.00001 2.22088 A29 1.90152 0.00000 0.00000 0.00004 0.00004 1.90156 A30 2.03271 0.00000 0.00000 -0.00007 -0.00007 2.03264 A31 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A32 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A34 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93666 A36 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A38 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A39 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A40 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A41 1.90565 0.00000 0.00000 -0.00003 -0.00003 1.90562 A42 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A43 1.84713 0.00000 0.00000 0.00008 0.00008 1.84721 A44 1.84720 -0.00001 0.00000 0.00000 0.00000 1.84721 A45 1.87256 0.00001 0.00000 0.00005 0.00005 1.87261 A46 1.91797 -0.00001 0.00000 -0.00002 -0.00002 1.91795 A47 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A48 1.91791 0.00001 0.00000 0.00004 0.00004 1.91795 A49 1.91225 0.00000 0.00000 -0.00005 -0.00005 1.91220 A50 1.93009 0.00000 0.00000 -0.00004 -0.00004 1.93005 D1 -1.15235 0.00000 0.00000 0.00001 0.00001 -1.15234 D2 -2.98728 0.00000 0.00000 0.00005 0.00005 -2.98723 D3 0.58088 0.00000 0.00000 0.00006 0.00006 0.58095 D4 1.73969 0.00000 0.00000 0.00001 0.00001 1.73970 D5 -0.09524 0.00000 0.00000 0.00004 0.00004 -0.09520 D6 -2.81026 0.00000 0.00000 0.00006 0.00006 -2.81020 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.89290 0.00000 0.00000 0.00008 0.00008 2.89298 D9 -2.89300 0.00000 0.00000 0.00002 0.00002 -2.89298 D10 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D11 -3.03979 0.00000 0.00000 -0.00006 -0.00006 -3.03985 D12 0.99657 0.00000 0.00000 -0.00005 -0.00005 0.99653 D13 -1.00134 0.00000 0.00000 -0.00009 -0.00009 -1.00143 D14 -0.92564 0.00000 0.00000 -0.00006 -0.00006 -0.92571 D15 3.11072 0.00000 0.00000 -0.00005 -0.00005 3.11067 D16 1.11281 0.00000 0.00000 -0.00009 -0.00009 1.11272 D17 1.11980 0.00000 0.00000 -0.00004 -0.00004 1.11976 D18 -1.12702 0.00000 0.00000 -0.00003 -0.00003 -1.12705 D19 -3.12494 0.00000 0.00000 -0.00006 -0.00006 -3.12500 D20 -0.55027 0.00000 0.00000 -0.00017 -0.00017 -0.55045 D21 -2.72519 0.00000 0.00000 -0.00021 -0.00021 -2.72540 D22 1.55834 0.00000 0.00000 -0.00022 -0.00022 1.55812 D23 1.21354 0.00000 0.00000 -0.00011 -0.00011 1.21343 D24 -0.96137 0.00000 0.00000 -0.00015 -0.00015 -0.96152 D25 -2.96103 0.00000 0.00000 -0.00016 -0.00016 -2.96119 D26 3.00550 0.00000 0.00000 -0.00015 -0.00015 3.00535 D27 0.83058 0.00000 0.00000 -0.00018 -0.00018 0.83040 D28 -1.16907 0.00000 0.00000 -0.00020 -0.00020 -1.16927 D29 1.15239 0.00000 0.00000 -0.00004 -0.00004 1.15235 D30 -1.73959 0.00000 0.00000 -0.00010 -0.00010 -1.73968 D31 2.98723 0.00000 0.00000 0.00002 0.00002 2.98725 D32 0.09526 0.00000 0.00000 -0.00004 -0.00004 0.09521 D33 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D34 2.81023 0.00000 0.00000 -0.00004 -0.00004 2.81018 D35 -0.99649 0.00000 0.00000 -0.00001 -0.00001 -0.99650 D36 3.03988 0.00000 0.00000 0.00000 0.00000 3.03988 D37 1.00138 0.00000 0.00000 0.00008 0.00008 1.00146 D38 -3.11060 0.00000 0.00000 -0.00005 -0.00005 -3.11065 D39 0.92576 0.00000 0.00000 -0.00003 -0.00003 0.92573 D40 -1.11273 0.00000 0.00000 0.00005 0.00005 -1.11269 D41 1.12709 0.00000 0.00000 -0.00002 -0.00002 1.12707 D42 -1.11974 0.00000 0.00000 0.00000 0.00000 -1.11974 D43 3.12495 0.00000 0.00000 0.00008 0.00008 3.12503 D44 2.72558 0.00000 0.00000 -0.00014 -0.00014 2.72544 D45 -1.55793 0.00000 0.00000 -0.00014 -0.00014 -1.55807 D46 0.55063 0.00000 0.00000 -0.00013 -0.00013 0.55050 D47 0.96167 0.00000 0.00000 -0.00013 -0.00013 0.96154 D48 2.96135 0.00000 0.00000 -0.00014 -0.00014 2.96121 D49 -1.21328 0.00000 0.00000 -0.00013 -0.00013 -1.21341 D50 -0.83026 0.00000 0.00000 -0.00013 -0.00013 -0.83038 D51 1.16942 0.00000 0.00000 -0.00013 -0.00013 1.16929 D52 -3.00521 0.00000 0.00000 -0.00012 -0.00012 -3.00533 D53 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D54 1.77292 0.00000 0.00000 -0.00006 -0.00006 1.77286 D55 -1.91784 0.00000 0.00000 -0.00012 -0.00012 -1.91796 D56 -1.77290 0.00000 0.00000 0.00004 0.00004 -1.77286 D57 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D58 2.59249 0.00000 0.00000 -0.00011 -0.00011 2.59239 D59 1.91781 0.00000 0.00000 0.00010 0.00010 1.91792 D60 -2.59240 0.00000 0.00000 0.00001 0.00001 -2.59239 D61 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D62 2.16089 0.00000 0.00000 -0.00022 -0.00022 2.16067 D63 -2.47151 0.00000 0.00000 -0.00022 -0.00022 -2.47173 D64 0.18745 0.00000 0.00000 -0.00026 -0.00026 0.18719 D65 -2.16095 0.00000 0.00000 0.00030 0.00030 -2.16064 D66 -0.18751 0.00000 0.00000 0.00036 0.00036 -0.18715 D67 2.47140 0.00000 0.00000 0.00033 0.00033 2.47173 D68 -0.00022 0.00000 0.00000 0.00019 0.00019 -0.00003 D69 2.16705 0.00000 0.00000 0.00024 0.00024 2.16729 D70 -2.09759 0.00000 0.00000 0.00024 0.00024 -2.09735 D71 -2.16755 0.00000 0.00000 0.00020 0.00020 -2.16735 D72 -0.00028 0.00000 0.00000 0.00025 0.00025 -0.00003 D73 2.01827 0.00000 0.00000 0.00025 0.00025 2.01852 D74 2.09708 0.00000 0.00000 0.00021 0.00021 2.09729 D75 -2.01884 0.00000 0.00000 0.00025 0.00025 -2.01858 D76 -0.00029 0.00000 0.00000 0.00026 0.00026 -0.00003 D77 -0.30194 0.00000 0.00000 0.00048 0.00048 -0.30145 D78 1.78269 0.00001 0.00000 0.00055 0.00055 1.78324 D79 -2.37655 0.00000 0.00000 0.00050 0.00050 -2.37605 D80 0.30196 0.00000 0.00000 -0.00052 -0.00052 0.30144 D81 -1.78270 0.00000 0.00000 -0.00055 -0.00055 -1.78325 D82 2.37653 0.00000 0.00000 -0.00050 -0.00050 2.37604 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-7.472030D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.301 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.301 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5413 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1305 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7624 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3131 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0007 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6713 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4835 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1886 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.947 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3148 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.9995 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6685 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4789 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1947 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9495 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5409 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7617 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1308 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5828 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0494 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2603 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.248 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4636 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9505 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0515 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5869 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2561 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2463 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.949 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4655 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1653 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0575 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8249 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.324 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9629 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1844 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8257 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1629 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0594 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9623 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1856 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3231 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8327 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.837 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2897 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8914 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5599 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8881 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5637 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5859 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.025 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1585 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2823 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6768 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4567 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0159 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7511 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7568 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0047 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1672 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0995 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3726 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0355 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2312 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7591 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1597 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5735 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0457 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5284 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1419 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2864 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5309 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0826 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6542 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.2024 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5889 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9828 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.027 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6709 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1559 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4579 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2879 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0142 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0945 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1721 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3749 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2243 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0423 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7549 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5773 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1561 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0467 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1642 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2628 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5487 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0996 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6726 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5159 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5703 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 67.0027 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1858 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0029 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5806 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.884 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.58 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0036 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5389 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8827 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5338 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0016 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.8099 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6072 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7403 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.8131 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7436 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6009 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0129 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1626 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1832 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1914 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0159 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6383 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1538 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6708 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0166 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2997 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1403 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1662 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.3012 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.141 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 136.1653 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785068 -0.704758 1.529639 2 6 0 1.108184 -1.365969 0.358977 3 6 0 1.107344 1.366812 0.357489 4 6 0 0.784622 0.706675 1.528872 5 1 0 0.318250 -1.244090 2.349967 6 1 0 0.317393 1.246591 2.348581 7 6 0 -0.716215 -0.692471 -0.870954 8 1 0 -0.387965 -1.347370 -1.666439 9 6 0 -0.716570 0.690942 -0.871728 10 1 0 -0.388698 1.345093 -1.667984 11 1 0 0.969599 2.445684 0.304357 12 1 0 0.971167 -2.444991 0.307021 13 6 0 2.115573 0.779046 -0.607963 14 1 0 1.944588 1.171477 -1.619430 15 1 0 3.112685 1.140456 -0.321000 16 6 0 2.115927 -0.778617 -0.607242 17 1 0 1.944839 -1.172051 -1.618305 18 1 0 3.113276 -1.139330 -0.320237 19 8 0 -1.780079 -1.144652 -0.093869 20 8 0 -1.780638 1.143403 -0.095125 21 6 0 -2.578785 -0.000617 0.173077 22 1 0 -3.467255 -0.001142 -0.483128 23 1 0 -2.877697 -0.000141 1.225000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382770 0.000000 3 C 2.401916 2.732781 0.000000 4 C 1.411434 2.401916 1.382776 0.000000 5 H 1.087077 2.145435 3.377787 2.167299 0.000000 6 H 2.167291 3.377772 2.145443 1.087077 2.490682 7 C 2.831404 2.301035 3.012488 3.157418 3.427643 8 H 3.464660 2.518158 3.701218 3.975433 4.079329 9 C 3.157445 3.012515 2.300964 2.831379 3.898015 10 H 3.975476 3.701228 2.518165 3.464700 4.831933 11 H 3.385359 3.814563 1.088927 2.134901 4.268865 12 H 2.134910 1.088927 3.814569 3.385369 2.458067 13 C 2.922544 2.559471 1.514626 2.518478 4.009090 14 H 3.844657 3.324500 2.155770 3.387236 4.923013 15 H 3.499640 3.280634 2.129078 3.005007 4.541915 16 C 2.518512 1.514632 2.559455 2.922576 3.491905 17 H 3.387180 2.155746 3.324302 3.844534 4.289309 18 H 3.005237 2.129106 3.280827 3.499938 3.866929 19 O 3.067452 2.931914 3.853361 3.555052 3.222609 20 O 3.555053 3.853369 2.931759 3.067354 4.010478 21 C 3.694804 3.936049 3.935914 3.694719 3.831173 22 H 4.756948 4.848354 4.848184 4.756849 4.888906 23 H 3.742343 4.301480 4.301359 3.742260 3.609299 6 7 8 9 10 6 H 0.000000 7 C 3.897911 0.000000 8 H 4.831826 1.081405 0.000000 9 C 3.427567 1.383413 2.212298 0.000000 10 H 4.079346 2.212282 2.692464 1.081406 0.000000 11 H 2.458058 3.751179 4.484894 2.702862 2.635603 12 H 4.268860 2.703000 2.635632 3.751264 4.484933 13 C 3.491877 3.202117 3.451046 2.845764 2.777666 14 H 4.289350 3.333826 3.433308 2.805662 2.340240 15 H 3.866728 4.280484 4.500448 3.894683 3.757116 16 C 4.009125 2.845698 2.777562 3.201968 3.450864 17 H 4.922865 2.805305 2.339877 3.333350 3.432765 18 H 4.542265 3.894609 3.756891 4.280393 4.500290 19 O 4.010361 1.392888 2.109989 2.259540 3.257701 20 O 3.222434 2.259500 3.257685 1.392865 2.109991 21 C 3.830951 2.244511 3.161843 2.244485 3.161791 22 H 4.888658 2.862964 3.562945 2.862911 3.562829 23 H 3.609068 3.089393 4.046505 3.089390 4.046496 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.218844 3.541367 0.000000 14 H 2.505029 4.211604 1.098319 0.000000 15 H 2.586021 4.223263 1.098725 1.746806 0.000000 16 C 3.541355 2.218820 1.557662 2.203802 2.181353 17 H 4.211381 2.505054 2.203797 2.343528 2.897336 18 H 4.223482 2.585892 2.181367 2.897165 2.279787 19 O 4.539805 3.069357 4.375045 4.643807 5.404854 20 O 3.069092 4.539904 3.946672 4.025122 4.898534 21 C 4.311920 4.312199 4.822333 5.004777 5.825717 22 H 5.127647 5.127994 5.638462 5.652810 6.680205 23 H 4.650949 4.651207 5.375838 5.719957 6.290926 16 17 18 19 20 16 C 0.000000 17 H 1.098322 0.000000 18 H 1.098723 1.746797 0.000000 19 O 3.946695 4.024882 4.898592 0.000000 20 O 4.374888 4.643338 5.404807 2.288055 0.000000 21 C 4.822292 5.004446 5.825769 1.420566 1.420476 22 H 5.638421 5.652470 6.680225 2.075018 2.074899 23 H 5.375818 5.719668 6.291047 2.062543 2.062513 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.093567 1.807009 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 -0.813565 0.705716 1.466745 2 6 0 -1.102872 1.366392 0.286973 3 6 0 -1.102773 -1.366389 0.286940 4 6 0 -0.813502 -0.705717 1.466730 5 1 0 -0.370249 1.245357 2.299809 6 1 0 -0.370067 -1.245324 2.299752 7 6 0 0.755771 0.691745 -0.889914 8 1 0 0.450598 1.346310 -1.694806 9 6 0 0.755751 -0.691668 -0.889953 10 1 0 0.450602 -1.346154 -1.694920 11 1 0 -0.963874 -2.445327 0.238336 12 1 0 -0.964115 2.445350 0.238393 13 6 0 -2.082804 -0.778862 -0.707265 14 1 0 -1.883068 -1.171877 -1.713222 15 1 0 -3.087819 -1.139849 -0.448754 16 6 0 -2.082731 0.778800 -0.707371 17 1 0 -1.882678 1.171651 -1.713332 18 1 0 -3.087779 1.139937 -0.449201 19 8 0 1.797100 1.144050 -0.082951 20 8 0 1.797038 -1.144005 -0.082993 21 6 0 2.587514 -0.000060 0.207333 22 1 0 3.494392 -0.000125 -0.423189 23 1 0 2.856213 -0.000058 1.267375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534688 0.9990969 0.9274615 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16814 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00639 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32865 0.37584 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50575 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60596 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68029 0.69175 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84912 0.85914 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89726 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97338 0.98559 1.01134 Alpha virt. eigenvalues -- 1.05346 1.07616 1.12041 1.12970 1.14032 Alpha virt. eigenvalues -- 1.14814 1.19961 1.20299 1.25153 1.29001 Alpha virt. eigenvalues -- 1.31430 1.32936 1.39990 1.41501 1.44139 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56395 1.58412 Alpha virt. eigenvalues -- 1.62900 1.64406 1.67979 1.73244 1.74683 Alpha virt. eigenvalues -- 1.75979 1.79220 1.85800 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94418 1.96128 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01319 2.01547 2.02324 2.05930 2.07783 Alpha virt. eigenvalues -- 2.09883 2.11356 2.18116 2.18366 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27830 2.27966 2.31631 2.31862 Alpha virt. eigenvalues -- 2.37242 2.41460 2.44860 2.45990 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55035 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64877 2.67412 2.69190 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76754 2.80349 2.88870 2.89677 2.94340 Alpha virt. eigenvalues -- 3.13277 3.13758 4.01182 4.12436 4.12774 Alpha virt. eigenvalues -- 4.22311 4.28838 4.36077 4.37994 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16814 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00001 -0.00001 -0.00016 -0.00014 2 2S -0.00008 0.00003 -0.00003 -0.00021 -0.00032 3 2PX -0.00005 0.00005 -0.00004 -0.00009 -0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 6 3S 0.00094 -0.00023 0.00056 0.00021 0.00042 7 3PX 0.00009 -0.00004 0.00004 0.00015 0.00041 8 3PY -0.00028 0.00007 0.00012 -0.00018 -0.00110 9 3PZ -0.00031 0.00013 -0.00013 -0.00010 0.00054 10 4XX -0.00007 0.00005 -0.00003 -0.00015 -0.00015 11 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00003 0.00002 0.00000 -0.00014 -0.00013 13 4XY -0.00002 -0.00001 0.00001 -0.00004 -0.00008 14 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00001 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00009 -0.00010 0.00008 -0.00040 -0.00093 18 2PX -0.00002 0.00004 0.00004 -0.00006 -0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 20 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00079 0.00067 -0.00054 0.00142 0.00418 22 3PX 0.00002 -0.00015 -0.00018 0.00077 0.00117 23 3PY 0.00034 -0.00026 0.00038 -0.00027 -0.00133 24 3PZ 0.00011 -0.00030 -0.00029 -0.00005 0.00027 25 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 29 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 30 4YZ -0.00001 0.00002 0.00002 0.00000 0.00001 31 3 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00011 -0.00008 0.00008 -0.00040 0.00093 33 2PX 0.00003 0.00004 0.00004 -0.00006 0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 36 3S 0.00094 0.00043 -0.00054 0.00143 -0.00418 37 3PX -0.00006 -0.00014 -0.00018 0.00077 -0.00116 38 3PY 0.00040 0.00015 -0.00038 0.00028 -0.00133 39 3PZ -0.00019 -0.00026 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 45 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 46 4 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 47 2S 0.00008 0.00000 -0.00003 -0.00021 0.00032 48 2PX 0.00006 0.00004 -0.00004 -0.00009 0.00005 49 2PY -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 50 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 51 3S -0.00097 0.00004 0.00056 0.00021 -0.00042 52 3PX -0.00010 -0.00001 0.00004 0.00015 -0.00041 53 3PY -0.00029 0.00001 -0.00012 0.00018 -0.00110 54 3PZ 0.00033 0.00005 -0.00013 -0.00010 -0.00054 55 4XX 0.00008 0.00003 -0.00003 -0.00015 0.00015 56 4YY 0.00005 0.00003 -0.00001 -0.00013 0.00013 57 4ZZ 0.00003 0.00002 0.00000 -0.00014 0.00013 58 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 59 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 60 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 61 5 H 1S -0.00004 0.00002 -0.00003 0.00005 -0.00002 62 2S 0.00005 -0.00003 -0.00005 -0.00014 -0.00013 63 6 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 64 2S -0.00006 -0.00001 -0.00005 -0.00014 0.00013 65 7 C 1S -0.00001 0.00000 -0.00012 0.70097 0.70343 66 2S -0.00012 0.00027 -0.00037 0.03455 0.03567 67 2PX -0.00019 0.00017 0.00006 0.00042 0.00032 68 2PY -0.00007 0.00014 0.00013 0.00028 -0.00007 69 2PZ -0.00016 0.00016 0.00003 0.00052 0.00061 70 3S 0.00143 -0.00152 0.00100 -0.00724 -0.01892 71 3PX 0.00101 -0.00051 0.00084 0.00005 0.00001 72 3PY 0.00040 -0.00055 -0.00051 -0.00056 0.00447 73 3PZ 0.00091 -0.00050 0.00071 -0.00059 -0.00249 74 4XX -0.00008 0.00006 0.00012 -0.00637 -0.00612 75 4YY -0.00014 0.00001 -0.00003 -0.00642 -0.00591 76 4ZZ -0.00006 0.00001 -0.00006 -0.00634 -0.00608 77 4XY -0.00002 0.00007 -0.00004 0.00009 -0.00004 78 4XZ -0.00005 0.00005 0.00017 0.00020 0.00020 79 4YZ -0.00002 0.00007 0.00001 -0.00008 -0.00001 80 8 H 1S 0.00000 0.00011 0.00006 -0.00027 -0.00008 81 2S 0.00008 0.00006 0.00031 0.00163 0.00089 82 9 C 1S 0.00001 0.00000 -0.00012 0.70309 -0.70131 83 2S 0.00019 0.00022 -0.00037 0.03465 -0.03557 84 2PX 0.00023 0.00011 0.00006 0.00042 -0.00032 85 2PY -0.00010 -0.00011 -0.00013 -0.00028 -0.00007 86 2PZ 0.00019 0.00011 0.00003 0.00052 -0.00061 87 3S -0.00179 -0.00108 0.00100 -0.00730 0.01890 88 3PX -0.00111 -0.00022 0.00084 0.00005 -0.00001 89 3PY 0.00053 0.00042 0.00051 0.00055 0.00447 90 3PZ -0.00101 -0.00023 0.00071 -0.00060 0.00249 91 4XX 0.00009 0.00004 0.00012 -0.00639 0.00610 92 4YY 0.00014 -0.00003 -0.00003 -0.00644 0.00589 93 4ZZ 0.00006 -0.00001 -0.00006 -0.00635 0.00606 94 4XY -0.00004 -0.00006 0.00004 -0.00009 -0.00004 95 4XZ 0.00006 0.00003 0.00017 0.00020 -0.00020 96 4YZ -0.00004 -0.00007 -0.00001 0.00008 -0.00001 97 10 H 1S 0.00003 0.00011 0.00006 -0.00027 0.00008 98 2S -0.00006 0.00008 0.00031 0.00163 -0.00088 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 100 2S 0.00006 0.00003 -0.00012 -0.00010 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S -0.00005 0.00004 -0.00012 -0.00010 -0.00006 103 13 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 104 2S 0.00012 0.00006 -0.00005 -0.00009 0.00007 105 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 106 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 107 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 108 3S -0.00089 -0.00037 0.00003 0.00021 0.00052 109 3PX -0.00045 -0.00014 0.00022 0.00031 -0.00031 110 3PY -0.00014 0.00009 0.00017 -0.00004 0.00019 111 3PZ -0.00014 -0.00010 0.00006 -0.00029 0.00052 112 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 113 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 114 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 115 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 116 4XZ -0.00002 -0.00002 0.00002 -0.00002 0.00001 117 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 118 14 H 1S 0.00006 0.00002 -0.00002 -0.00003 0.00004 119 2S -0.00003 -0.00001 0.00007 -0.00036 0.00027 120 15 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 121 2S -0.00010 -0.00001 0.00011 0.00031 -0.00036 122 16 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 123 2S -0.00010 0.00009 -0.00005 -0.00009 -0.00007 124 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 125 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 126 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 127 3S 0.00076 -0.00059 0.00003 0.00021 -0.00052 128 3PX 0.00040 -0.00025 0.00022 0.00031 0.00031 129 3PY -0.00016 -0.00005 -0.00017 0.00004 0.00019 130 3PZ 0.00011 -0.00013 0.00006 -0.00028 -0.00052 131 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 132 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 133 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 134 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 135 4XZ 0.00002 -0.00002 0.00002 -0.00002 -0.00001 136 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 137 17 H 1S -0.00005 0.00004 -0.00002 -0.00003 -0.00004 138 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 139 18 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 140 2S 0.00009 -0.00003 0.00011 0.00031 0.00036 141 19 O 1S -0.59975 0.79105 -0.00006 -0.00003 -0.00013 142 2S -0.01550 0.02057 0.00005 0.00011 -0.00031 143 2PX 0.00009 -0.00009 -0.00010 0.00010 0.00007 144 2PY 0.00055 -0.00068 0.00000 -0.00004 0.00003 145 2PZ 0.00019 -0.00025 -0.00005 0.00003 0.00003 146 3S -0.00816 0.01032 0.00094 -0.00009 0.00324 147 3PX 0.00023 -0.00020 0.00058 -0.00043 -0.00052 148 3PY 0.00016 -0.00036 0.00045 0.00072 -0.00023 149 3PZ 0.00019 -0.00011 0.00039 0.00015 -0.00001 150 4XX 0.00497 -0.00655 -0.00014 -0.00015 -0.00034 151 4YY 0.00498 -0.00662 -0.00049 -0.00001 -0.00036 152 4ZZ 0.00499 -0.00650 0.00005 -0.00005 -0.00033 153 4XY -0.00002 0.00002 0.00025 -0.00004 -0.00016 154 4XZ 0.00001 -0.00003 -0.00017 -0.00030 -0.00037 155 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 156 20 O 1S 0.79104 0.59977 -0.00006 -0.00003 0.00013 157 2S 0.02047 0.01562 0.00005 0.00011 0.00031 158 2PX -0.00011 -0.00007 -0.00010 0.00010 -0.00007 159 2PY 0.00071 0.00051 0.00000 0.00004 0.00003 160 2PZ -0.00025 -0.00019 -0.00005 0.00003 -0.00003 161 3S 0.01064 0.00774 0.00094 -0.00007 -0.00324 162 3PX -0.00028 -0.00013 0.00058 -0.00043 0.00052 163 3PY 0.00025 0.00030 -0.00045 -0.00072 -0.00023 164 3PZ -0.00021 -0.00005 0.00039 0.00015 0.00001 165 4XX -0.00655 -0.00496 -0.00014 -0.00015 0.00034 166 4YY -0.00658 -0.00503 -0.00049 -0.00001 0.00036 167 4ZZ -0.00657 -0.00492 0.00005 -0.00005 0.00033 168 4XY -0.00003 -0.00001 -0.00025 0.00004 -0.00016 169 4XZ -0.00001 -0.00003 -0.00017 -0.00031 0.00037 170 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 171 21 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 172 2S 0.00005 0.00036 0.04865 -0.00053 0.00000 173 2PX -0.00004 -0.00027 -0.00093 -0.00014 0.00000 174 2PY -0.00043 0.00006 0.00000 0.00000 -0.00006 175 2PZ -0.00001 -0.00007 -0.00040 -0.00001 0.00000 176 3S -0.00038 -0.00274 -0.01346 0.00269 0.00000 177 3PX 0.00011 0.00081 0.00021 -0.00125 0.00000 178 3PY 0.00117 -0.00016 0.00000 0.00000 -0.00003 179 3PZ 0.00001 0.00011 0.00041 -0.00116 0.00000 180 4XX 0.00002 0.00015 -0.00874 0.00018 0.00000 181 4YY 0.00005 0.00037 -0.00875 0.00004 0.00000 182 4ZZ 0.00000 0.00003 -0.00880 -0.00009 0.00000 183 4XY 0.00019 -0.00003 0.00000 0.00000 -0.00004 184 4XZ 0.00001 0.00006 0.00006 0.00017 0.00000 185 4YZ 0.00006 -0.00001 0.00000 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0.002206 0.001826 -0.000064 -0.000002 19 O 0.001623 -0.020448 -0.000063 0.002496 0.000455 -0.000013 20 O 0.002495 -0.000063 -0.020454 0.001623 -0.000013 0.000456 21 C 0.002094 0.001062 0.001063 0.002095 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000105 0.000173 0.000002 0.000002 23 H -0.000026 0.000223 0.000223 -0.000026 0.000087 0.000087 7 8 9 10 11 12 1 C -0.014278 -0.000241 -0.027138 0.001155 0.007059 -0.038390 2 C 0.108683 -0.025386 -0.005100 0.001567 0.000197 0.361728 3 C -0.005099 0.001566 0.108691 -0.025386 0.361728 0.000197 4 C -0.027144 0.001156 -0.014286 -0.000241 -0.038391 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925879 0.363406 0.511362 -0.045554 0.000945 -0.008925 8 H 0.363406 0.566961 -0.045554 -0.000241 -0.000045 0.000007 9 C 0.511362 -0.045554 4.925888 0.363410 -0.008927 0.000944 10 H -0.045554 -0.000241 0.363410 0.566963 0.000006 -0.000045 11 H 0.000945 -0.000045 -0.008927 0.000006 0.610153 -0.000003 12 H -0.008925 0.000007 0.000944 -0.000045 -0.000003 0.610155 13 C -0.008676 0.000177 -0.016335 -0.002064 -0.053190 0.005215 14 H 0.000464 -0.000510 -0.005286 0.007909 -0.001213 -0.000165 15 H 0.000388 0.000014 0.002107 -0.000275 -0.000542 -0.000109 16 C -0.016329 -0.002068 -0.008676 0.000177 0.005215 -0.053192 17 H -0.005291 0.007915 0.000464 -0.000511 -0.000165 -0.001210 18 H 0.002107 -0.000275 0.000388 0.000014 -0.000109 -0.000543 19 O 0.232634 -0.034864 -0.040898 0.002094 -0.000014 0.000694 20 O -0.040903 0.002095 0.232640 -0.034865 0.000695 -0.000014 21 C -0.062511 0.005511 -0.062520 0.005510 -0.000074 -0.000074 22 H 0.005053 0.000722 0.005053 0.000722 0.000000 0.000000 23 H 0.005087 -0.000316 0.005088 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030114 0.000899 0.001828 -0.024795 0.003489 -0.005803 2 C -0.035092 0.001630 0.002204 0.371245 -0.037714 -0.034288 3 C 0.371238 -0.037704 -0.034292 -0.035089 0.001628 0.002206 4 C -0.024795 0.003490 -0.005808 -0.030119 0.000899 0.001826 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008676 0.000464 0.000388 -0.016329 -0.005291 0.002107 8 H 0.000177 -0.000510 0.000014 -0.002068 0.007915 -0.000275 9 C -0.016335 -0.005286 0.002107 -0.008676 0.000464 0.000388 10 H -0.002064 0.007909 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053190 -0.001213 -0.000542 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053192 -0.001210 -0.000543 13 C 5.075064 0.356916 0.368643 0.329150 -0.028745 -0.035151 14 H 0.356916 0.625235 -0.043448 -0.028745 -0.011487 0.004710 15 H 0.368643 -0.043448 0.601472 -0.035154 0.004712 -0.010678 16 C 0.329150 -0.028745 -0.035154 5.075075 0.356909 0.368640 17 H -0.028745 -0.011487 0.004712 0.356909 0.625258 -0.043451 18 H -0.035151 0.004710 -0.010678 0.368640 -0.043451 0.601474 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001623 0.002495 0.002094 0.000173 -0.000026 2 C -0.020448 -0.000063 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020454 0.001063 -0.000105 0.000223 4 C 0.002496 0.001623 0.002095 0.000173 -0.000026 5 H 0.000455 -0.000013 0.000109 0.000002 0.000087 6 H -0.000013 0.000456 0.000109 0.000002 0.000087 7 C 0.232634 -0.040903 -0.062511 0.005053 0.005087 8 H -0.034864 0.002095 0.005511 0.000722 -0.000316 9 C -0.040898 0.232640 -0.062520 0.005053 0.005088 10 H 0.002094 -0.034865 0.005510 0.000722 -0.000316 11 H -0.000014 0.000695 -0.000074 0.000000 0.000003 12 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000367 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198921 -0.046029 0.265655 -0.050476 -0.034068 20 O -0.046029 8.198877 0.265684 -0.050489 -0.034072 21 C 0.265655 0.265684 4.653422 0.344916 0.370049 22 H -0.050476 -0.050489 0.344916 0.685979 -0.067630 23 H -0.034068 -0.034072 0.370049 -0.067630 0.603022 Mulliken charges: 1 1 C -0.101575 2 C -0.147905 3 C -0.147911 4 C -0.101586 5 H 0.123304 6 H 0.123302 7 C 0.078410 8 H 0.160064 9 C 0.078392 10 H 0.160063 11 H 0.124727 12 H 0.124724 13 C -0.278291 14 H 0.127348 15 H 0.149028 16 C -0.278294 17 H 0.127343 18 H 0.149023 19 O -0.478351 20 O -0.478317 21 C 0.207912 22 H 0.126002 23 H 0.152587 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021729 2 C -0.023181 3 C -0.023183 4 C 0.021716 7 C 0.238473 9 C 0.238455 13 C -0.001914 16 C -0.001928 19 O -0.478351 20 O -0.478317 21 C 0.486501 Electronic spatial extent (au): = 1485.1239 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= -0.0002 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5562 YY= -66.3029 ZZ= -62.1439 XY= -0.0010 XZ= 2.8235 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4448 YY= -2.3019 ZZ= 1.8571 XY= -0.0010 XZ= 2.8235 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7713 YYY= 0.0004 ZZZ= -0.9032 XYY= -4.0794 XXY= -0.0018 XXZ= 0.4499 XZZ= 11.0211 YZZ= 0.0000 YYZ= -2.8062 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8591 YYYY= -453.5163 ZZZZ= -374.8087 XXXY= -0.0069 XXXZ= 18.8586 YYYX= -0.0032 YYYZ= 0.0006 ZZZX= 10.4001 ZZZY= 0.0032 XXYY= -281.2132 XXZZ= -255.2162 YYZZ= -134.4982 XXYZ= -0.0002 YYXZ= 1.1862 ZZXY= -0.0004 N-N= 6.491519421662D+02 E-N=-2.463411780595D+03 KE= 4.958692331412D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168143 29.026205 2 O -19.168138 29.026415 3 O -10.286017 15.888300 4 O -10.237378 15.880868 5 O -10.236771 15.892192 6 O -10.185784 15.881675 7 O -10.185614 15.887769 8 O -10.184999 15.891303 9 O -10.184983 15.885115 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102106 2.290448 13 O -1.006395 2.783779 14 O -0.830584 1.393776 15 O -0.761091 1.732911 16 O -0.735993 1.473513 17 O -0.729959 1.511907 18 O -0.641459 1.871399 19 O -0.607839 1.695189 20 O -0.606734 1.506668 21 O -0.585295 1.405904 22 O -0.528802 1.344216 23 O -0.500673 1.235696 24 O -0.494693 0.988520 25 O -0.470842 1.372478 26 O -0.453088 1.129590 27 O -0.451445 1.558090 28 O -0.439889 1.455827 29 O -0.408473 1.373780 30 O -0.397518 1.222898 31 O -0.388481 1.334866 32 O -0.379519 1.738478 33 O -0.362689 1.577732 34 O -0.351210 2.029475 35 O -0.345823 1.372115 36 O -0.328478 2.079871 37 O -0.322518 1.475347 38 O -0.317247 1.376118 39 O -0.274641 1.485854 40 O -0.196484 1.364492 41 O -0.190530 1.731135 42 V -0.004619 1.485920 43 V 0.015426 1.609469 44 V 0.081003 0.915260 45 V 0.109311 1.687730 46 V 0.112679 1.183788 47 V 0.119655 0.934099 48 V 0.130579 1.027824 49 V 0.133831 1.168422 50 V 0.145675 1.769706 51 V 0.154504 1.476344 52 V 0.169649 1.340573 53 V 0.171646 1.166193 54 V 0.175195 1.480405 55 V 0.180013 1.673740 56 V 0.197230 1.280079 57 V 0.203001 1.210227 58 V 0.212521 2.247550 59 V 0.242898 1.377387 60 V 0.243185 1.426361 61 V 0.247892 1.298399 62 V 0.305766 1.659867 63 V 0.317430 1.461590 64 V 0.328653 1.784579 65 V 0.375844 2.420503 66 V 0.435525 1.974884 67 V 0.470784 1.836134 68 V 0.482679 1.849422 69 V 0.487317 1.723548 70 V 0.505745 1.943865 71 V 0.530409 2.087811 72 V 0.534111 2.109900 73 V 0.546823 2.682744 74 V 0.570170 2.010580 75 V 0.573647 2.105098 76 V 0.582501 1.893164 77 V 0.582919 2.332992 78 V 0.605963 2.037558 79 V 0.626453 1.941502 80 V 0.646682 2.544741 81 V 0.651714 2.585751 82 V 0.680287 2.396477 83 V 0.691755 2.207320 84 V 0.725477 2.420016 85 V 0.738147 2.502922 86 V 0.747079 2.102119 87 V 0.763062 2.595555 88 V 0.804857 2.689944 89 V 0.813018 2.493305 90 V 0.824744 2.636419 91 V 0.835674 2.550343 92 V 0.847833 2.544030 93 V 0.849115 2.717470 94 V 0.859139 2.467371 95 V 0.866606 2.758922 96 V 0.882322 2.477240 97 V 0.888055 2.763382 98 V 0.891082 2.716568 99 V 0.897259 2.421069 100 V 0.904019 2.640338 101 V 0.919497 2.645929 102 V 0.950565 2.581696 103 V 0.962272 2.723201 104 V 0.973376 2.502526 105 V 0.985585 2.702100 106 V 1.011341 2.626622 107 V 1.053460 2.444009 108 V 1.076163 2.863307 109 V 1.120406 2.670556 110 V 1.129696 2.448579 111 V 1.140319 2.491291 112 V 1.148141 2.912131 113 V 1.199614 2.731603 114 V 1.202991 2.409953 115 V 1.251529 2.442992 116 V 1.290009 2.616189 117 V 1.314304 3.087131 118 V 1.329364 2.513866 119 V 1.399897 2.550892 120 V 1.415011 2.593753 121 V 1.441392 2.613872 122 V 1.462977 2.614776 123 V 1.486726 2.665805 124 V 1.533139 2.751294 125 V 1.563950 2.815478 126 V 1.584117 2.784664 127 V 1.628995 2.826429 128 V 1.644061 2.794713 129 V 1.679792 2.874943 130 V 1.732441 2.883974 131 V 1.746828 2.873328 132 V 1.759793 3.108746 133 V 1.792197 3.008107 134 V 1.857999 3.081144 135 V 1.870867 3.167684 136 V 1.893841 3.375111 137 V 1.898629 3.265899 138 V 1.944181 3.272791 139 V 1.961285 3.454012 140 V 1.963132 3.440200 141 V 1.988857 3.731077 142 V 2.013192 3.677452 143 V 2.015465 3.676584 144 V 2.023236 3.500534 145 V 2.059302 3.569030 146 V 2.077831 3.498399 147 V 2.098831 3.469729 148 V 2.113561 3.535533 149 V 2.181160 3.674546 150 V 2.183661 3.631439 151 V 2.237864 3.551355 152 V 2.261901 3.625797 153 V 2.278298 3.581153 154 V 2.279657 3.534017 155 V 2.316307 3.724572 156 V 2.318618 3.591496 157 V 2.372416 3.754146 158 V 2.414600 3.847209 159 V 2.448600 3.809406 160 V 2.459896 3.794893 161 V 2.464046 3.874354 162 V 2.482322 3.840102 163 V 2.510903 4.035255 164 V 2.550352 3.953458 165 V 2.590770 4.382711 166 V 2.633653 4.414857 167 V 2.648769 4.252943 168 V 2.674123 4.230548 169 V 2.691904 4.389519 170 V 2.701520 4.314758 171 V 2.754781 4.306894 172 V 2.767536 4.287469 173 V 2.803490 4.638603 174 V 2.888700 4.501822 175 V 2.896773 4.660149 176 V 2.943395 4.756893 177 V 3.132766 4.935485 178 V 3.137578 4.878372 179 V 4.011819 10.923777 180 V 4.124357 10.774003 181 V 4.127738 10.127320 182 V 4.223111 10.317811 183 V 4.288382 10.231913 184 V 4.360774 10.435700 185 V 4.379937 10.330032 186 V 4.448628 10.394574 187 V 4.509000 10.502674 188 V 4.603274 10.567515 189 V 4.870981 11.529781 Total kinetic energy from orbitals= 4.958692331412D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RB3LYP|6-31G(d)|C9H12O2|TFI15|07-Fe b-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,0.7850678031,-0.7047582094,1.529639186|C,1.1081842756,-1.3659689232 ,0.3589771968|C,1.1073441561,1.3668117773,0.3574888271|C,0.7846222676, 0.7066752117,1.5288720226|H,0.3182499293,-1.2440898425,2.3499673922|H, 0.3173928532,1.2465911797,2.3485810091|C,-0.7162151595,-0.6924711057,- 0.8709540049|H,-0.3879649149,-1.347369693,-1.6664385998|C,-0.716570226 9,0.6909421089,-0.8717279277|H,-0.3886977032,1.3450932804,-1.667984226 7|H,0.9695990913,2.4456840141,0.3043574162|H,0.9711666325,-2.444991474 6,0.307021382|C,2.115573422,0.7790455188,-0.6079631666|H,1.9445883641, 1.1714766083,-1.6194304531|H,3.1126845612,1.1404564608,-0.3210000515|C ,2.1159271858,-0.7786165635,-0.6072424536|H,1.9448386854,-1.172051375, -1.6183054266|H,3.1132764983,-1.1393300399,-0.3202365058|O,-1.78007934 85,-1.1446520719,-0.0938686076|O,-1.7806379515,1.1434030096,-0.0951251 945|C,-2.5787847266,-0.0006169955,0.1730774659|H,-3.4672549631,-0.0011 419266,-0.483128222|H,-2.8776967313,-0.0001409485,1.2249999426||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.526e-009|RMSF=6.48 6e-006|Dipole=0.0623806,-0.0001391,-0.425002|Quadrupole=0.4516036,-1.7 113848,1.2597811,-0.0013139,-2.1257537,0.0008744|PG=C01 [X(C9H12O2)]|| @ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 41 minutes 7.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 19:08:20 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7850678031,-0.7047582094,1.529639186 C,0,1.1081842756,-1.3659689232,0.3589771968 C,0,1.1073441561,1.3668117773,0.3574888271 C,0,0.7846222676,0.7066752117,1.5288720226 H,0,0.3182499293,-1.2440898425,2.3499673922 H,0,0.3173928532,1.2465911797,2.3485810091 C,0,-0.7162151595,-0.6924711057,-0.8709540049 H,0,-0.3879649149,-1.347369693,-1.6664385998 C,0,-0.7165702269,0.6909421089,-0.8717279277 H,0,-0.3886977032,1.3450932804,-1.6679842267 H,0,0.9695990913,2.4456840141,0.3043574162 H,0,0.9711666325,-2.4449914746,0.307021382 C,0,2.115573422,0.7790455188,-0.6079631666 H,0,1.9445883641,1.1714766083,-1.6194304531 H,0,3.1126845612,1.1404564608,-0.3210000515 C,0,2.1159271858,-0.7786165635,-0.6072424536 H,0,1.9448386854,-1.172051375,-1.6183054266 H,0,3.1132764983,-1.1393300399,-0.3202365058 O,0,-1.7800793485,-1.1446520719,-0.0938686076 O,0,-1.7806379515,1.1434030096,-0.0951251945 C,0,-2.5787847266,-0.0006169955,0.1730774659 H,0,-3.4672549631,-0.0011419266,-0.483128222 H,0,-2.8776967313,-0.0001409485,1.2249999426 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.301 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4206 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5413 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1305 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7624 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3131 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0007 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6713 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4835 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1886 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.947 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3148 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 118.9995 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.6685 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4789 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1947 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9495 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5409 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7617 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1308 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5828 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0494 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.2603 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.248 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4636 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9505 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.0515 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5869 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.2561 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.2463 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.949 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 116.4655 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.1653 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.0575 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8249 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.324 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9629 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1844 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8257 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.1629 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.0594 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9623 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1856 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3231 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 105.8327 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 105.837 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2897 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8914 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5599 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8881 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5637 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5859 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.025 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1585 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.2823 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6768 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4567 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0159 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7511 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7568 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0047 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1672 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.0995 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3726 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0355 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2312 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7591 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1597 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5735 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0457 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.5284 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1419 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.2864 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5309 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.0826 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6542 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.2024 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.5889 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.9828 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.027 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6709 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1559 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4579 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2879 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.0142 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.0945 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.1721 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.3749 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2243 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0423 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.7549 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5773 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1561 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0467 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.1642 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.2628 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.5487 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.0996 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.6726 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.5159 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.5703 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 67.0027 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.1858 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0029 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5806 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -109.884 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.58 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0036 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 148.5389 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.8827 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -148.5338 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0016 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 123.8099 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -141.6072 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 10.7403 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -123.8131 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -10.7436 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 141.6009 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0129 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.1626 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.1832 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.1914 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0159 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.6383 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.1538 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.6708 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0166 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -17.2997 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 102.1403 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -136.1662 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 17.3012 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -102.141 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 136.1653 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 0.785068 -0.704758 1.529639 2 6 0 1.108184 -1.365969 0.358977 3 6 0 1.107344 1.366812 0.357489 4 6 0 0.784622 0.706675 1.528872 5 1 0 0.318250 -1.244090 2.349967 6 1 0 0.317393 1.246591 2.348581 7 6 0 -0.716215 -0.692471 -0.870954 8 1 0 -0.387965 -1.347370 -1.666439 9 6 0 -0.716570 0.690942 -0.871728 10 1 0 -0.388698 1.345093 -1.667984 11 1 0 0.969599 2.445684 0.304357 12 1 0 0.971167 -2.444991 0.307021 13 6 0 2.115573 0.779046 -0.607963 14 1 0 1.944588 1.171477 -1.619430 15 1 0 3.112685 1.140456 -0.321000 16 6 0 2.115927 -0.778617 -0.607242 17 1 0 1.944839 -1.172051 -1.618305 18 1 0 3.113276 -1.139330 -0.320237 19 8 0 -1.780079 -1.144652 -0.093869 20 8 0 -1.780638 1.143403 -0.095125 21 6 0 -2.578785 -0.000617 0.173077 22 1 0 -3.467255 -0.001142 -0.483128 23 1 0 -2.877697 -0.000141 1.225000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382770 0.000000 3 C 2.401916 2.732781 0.000000 4 C 1.411434 2.401916 1.382776 0.000000 5 H 1.087077 2.145435 3.377787 2.167299 0.000000 6 H 2.167291 3.377772 2.145443 1.087077 2.490682 7 C 2.831404 2.301035 3.012488 3.157418 3.427643 8 H 3.464660 2.518158 3.701218 3.975433 4.079329 9 C 3.157445 3.012515 2.300964 2.831379 3.898015 10 H 3.975476 3.701228 2.518165 3.464700 4.831933 11 H 3.385359 3.814563 1.088927 2.134901 4.268865 12 H 2.134910 1.088927 3.814569 3.385369 2.458067 13 C 2.922544 2.559471 1.514626 2.518478 4.009090 14 H 3.844657 3.324500 2.155770 3.387236 4.923013 15 H 3.499640 3.280634 2.129078 3.005007 4.541915 16 C 2.518512 1.514632 2.559455 2.922576 3.491905 17 H 3.387180 2.155746 3.324302 3.844534 4.289309 18 H 3.005237 2.129106 3.280827 3.499938 3.866929 19 O 3.067452 2.931914 3.853361 3.555052 3.222609 20 O 3.555053 3.853369 2.931759 3.067354 4.010478 21 C 3.694804 3.936049 3.935914 3.694719 3.831173 22 H 4.756948 4.848354 4.848184 4.756849 4.888906 23 H 3.742343 4.301480 4.301359 3.742260 3.609299 6 7 8 9 10 6 H 0.000000 7 C 3.897911 0.000000 8 H 4.831826 1.081405 0.000000 9 C 3.427567 1.383413 2.212298 0.000000 10 H 4.079346 2.212282 2.692464 1.081406 0.000000 11 H 2.458058 3.751179 4.484894 2.702862 2.635603 12 H 4.268860 2.703000 2.635632 3.751264 4.484933 13 C 3.491877 3.202117 3.451046 2.845764 2.777666 14 H 4.289350 3.333826 3.433308 2.805662 2.340240 15 H 3.866728 4.280484 4.500448 3.894683 3.757116 16 C 4.009125 2.845698 2.777562 3.201968 3.450864 17 H 4.922865 2.805305 2.339877 3.333350 3.432765 18 H 4.542265 3.894609 3.756891 4.280393 4.500290 19 O 4.010361 1.392888 2.109989 2.259540 3.257701 20 O 3.222434 2.259500 3.257685 1.392865 2.109991 21 C 3.830951 2.244511 3.161843 2.244485 3.161791 22 H 4.888658 2.862964 3.562945 2.862911 3.562829 23 H 3.609068 3.089393 4.046505 3.089390 4.046496 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.218844 3.541367 0.000000 14 H 2.505029 4.211604 1.098319 0.000000 15 H 2.586021 4.223263 1.098725 1.746806 0.000000 16 C 3.541355 2.218820 1.557662 2.203802 2.181353 17 H 4.211381 2.505054 2.203797 2.343528 2.897336 18 H 4.223482 2.585892 2.181367 2.897165 2.279787 19 O 4.539805 3.069357 4.375045 4.643807 5.404854 20 O 3.069092 4.539904 3.946672 4.025122 4.898534 21 C 4.311920 4.312199 4.822333 5.004777 5.825717 22 H 5.127647 5.127994 5.638462 5.652810 6.680205 23 H 4.650949 4.651207 5.375838 5.719957 6.290926 16 17 18 19 20 16 C 0.000000 17 H 1.098322 0.000000 18 H 1.098723 1.746797 0.000000 19 O 3.946695 4.024882 4.898592 0.000000 20 O 4.374888 4.643338 5.404807 2.288055 0.000000 21 C 4.822292 5.004446 5.825769 1.420566 1.420476 22 H 5.638421 5.652470 6.680225 2.075018 2.074899 23 H 5.375818 5.719668 6.291047 2.062543 2.062513 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.093567 1.807009 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 -0.813565 0.705716 1.466745 2 6 0 -1.102872 1.366392 0.286973 3 6 0 -1.102773 -1.366389 0.286940 4 6 0 -0.813502 -0.705717 1.466730 5 1 0 -0.370249 1.245357 2.299809 6 1 0 -0.370067 -1.245324 2.299752 7 6 0 0.755771 0.691745 -0.889914 8 1 0 0.450598 1.346310 -1.694806 9 6 0 0.755751 -0.691668 -0.889953 10 1 0 0.450602 -1.346154 -1.694920 11 1 0 -0.963874 -2.445327 0.238336 12 1 0 -0.964115 2.445350 0.238393 13 6 0 -2.082804 -0.778862 -0.707265 14 1 0 -1.883068 -1.171877 -1.713222 15 1 0 -3.087819 -1.139849 -0.448754 16 6 0 -2.082731 0.778800 -0.707371 17 1 0 -1.882678 1.171651 -1.713332 18 1 0 -3.087779 1.139937 -0.449201 19 8 0 1.797100 1.144050 -0.082951 20 8 0 1.797038 -1.144005 -0.082993 21 6 0 2.587514 -0.000060 0.207333 22 1 0 3.494392 -0.000125 -0.423189 23 1 0 2.856213 -0.000058 1.267375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534688 0.9990969 0.9274615 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537414291660 1.333610848585 2.771746223451 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537414291660 1.333610848585 2.771746223451 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537414291660 1.333610848585 2.771746223451 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537414291660 1.333610848585 2.771746223451 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084125655260 2.582107505851 0.542300255165 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.084125655260 2.582107505851 0.542300255165 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.084125655260 2.582107505851 0.542300255165 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084125655260 2.582107505851 0.542300255165 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.083939228929 -2.582100605542 0.542238598166 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.083939228929 -2.582100605542 0.542238598166 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.083939228929 -2.582100605542 0.542238598166 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.083939228929 -2.582100605542 0.542238598166 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537296123977 -1.333612296197 2.771717941886 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.537296123977 -1.333612296197 2.771717941886 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.537296123977 -1.333612296197 2.771717941886 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537296123977 -1.333612296197 2.771717941886 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.699669296185 2.353384274248 4.346008285344 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.699669296185 2.353384274248 4.346008285344 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.699325151502 -2.353321736061 4.345900608471 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.699325151502 -2.353321736061 4.345900608471 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.428199608835 1.307208938679 -1.681693513122 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.428199608835 1.307208938679 -1.681693513122 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.428199608835 1.307208938679 -1.681693513122 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.428199608835 1.307208938679 -1.681693513122 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.851506542826 2.544156986848 -3.202718456011 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.851506542826 2.544156986848 -3.202718456011 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.428162436801 -1.307063659447 -1.681767182365 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.428162436801 -1.307063659447 -1.681767182365 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.428162436801 -1.307063659447 -1.681767182365 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.428162436801 -1.307063659447 -1.681767182365 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.851515170311 -2.543861677955 -3.202933969790 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.851515170311 -2.543861677955 -3.202933969790 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.821457879376 -4.620997401905 0.450389621178 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.821457879376 -4.620997401905 0.450389621178 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.821912492029 4.621041710433 0.450497125477 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.821912492029 4.621041710433 0.450497125477 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.935929043121 -1.471835917304 -1.336537830188 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.935929043121 -1.471835917304 -1.336537830188 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.935929043121 -1.471835917304 -1.336537830188 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.935929043121 -1.471835917304 -1.336537830188 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.558482498900 -2.214527083118 -3.237520259065 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.558482498900 -2.214527083118 -3.237520259065 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.835132979593 -2.154003266662 -0.848021220469 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.835132979593 -2.154003266662 -0.848021220469 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.935792101729 1.471719206817 -1.336737039715 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.935792101729 1.471719206817 -1.336737039715 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.935792101729 1.471719206817 -1.336737039715 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.935792101729 1.471719206817 -1.336737039715 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.557746131069 2.214099459597 -3.237727848930 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.557746131069 2.214099459597 -3.237727848930 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.835056910828 2.154169164226 -0.848867018073 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.835056910828 2.154169164226 -0.848867018073 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396027206906 2.161941531082 -0.156754337250 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.396027206906 2.161941531082 -0.156754337250 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.396027206906 2.161941531082 -0.156754337250 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396027206906 2.161941531082 -0.156754337250 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.395910342652 -2.161856728498 -0.156833490358 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.395910342652 -2.161856728498 -0.156833490358 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.395910342652 -2.161856728498 -0.156833490358 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.395910342652 -2.161856728498 -0.156833490358 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889693722768 -0.000112916843 0.391801827780 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.889693722768 -0.000112916843 0.391801827780 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.889693722768 -0.000112916843 0.391801827780 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889693722768 -0.000112916843 0.391801827780 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.603444565980 -0.000236376282 -0.799712136266 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.603444565980 -0.000236376282 -0.799712136266 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.397460721528 -0.000109101643 2.394992202644 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.397460721528 -0.000109101643 2.394992202644 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1519421662 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computation TS\Ex_2_endo_TS_opt_B3YLP.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=164757868. 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) = -500.490586526 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.22D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.38D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16814 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00639 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32865 0.37584 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50575 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60596 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68029 0.69175 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84912 0.85914 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89726 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97338 0.98559 1.01134 Alpha virt. eigenvalues -- 1.05346 1.07616 1.12041 1.12970 1.14032 Alpha virt. eigenvalues -- 1.14814 1.19961 1.20299 1.25153 1.29001 Alpha virt. eigenvalues -- 1.31430 1.32936 1.39990 1.41501 1.44139 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56395 1.58412 Alpha virt. eigenvalues -- 1.62900 1.64406 1.67979 1.73244 1.74683 Alpha virt. eigenvalues -- 1.75979 1.79220 1.85800 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94418 1.96128 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01319 2.01547 2.02324 2.05930 2.07783 Alpha virt. eigenvalues -- 2.09883 2.11356 2.18116 2.18366 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27830 2.27966 2.31631 2.31862 Alpha virt. eigenvalues -- 2.37242 2.41460 2.44860 2.45990 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55035 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64877 2.67412 2.69190 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76754 2.80349 2.88870 2.89677 2.94340 Alpha virt. eigenvalues -- 3.13277 3.13758 4.01182 4.12436 4.12774 Alpha virt. eigenvalues -- 4.22311 4.28838 4.36077 4.37994 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16814 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00008 0.00003 -0.00003 -0.00021 -0.00032 3 2PX -0.00005 0.00005 -0.00004 -0.00009 -0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 6 3S 0.00094 -0.00024 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0.00062 184 4XZ 0.00000 0.00007 0.00014 0.00043 0.00060 185 4YZ -0.00001 0.00020 0.00065 0.00050 0.00100 186 22 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 187 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00126 188 23 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 189 2S 0.00008 -0.00110 0.00071 -0.00113 -0.00457 161 162 163 164 165 161 3S 0.76070 162 3PX 0.00000 0.23555 163 3PY 0.00000 0.00000 0.27451 164 3PZ 0.00000 0.00000 0.00000 0.33562 165 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 166 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00079 -0.00067 -0.00307 -0.00002 -0.00001 172 2S -0.01391 0.00715 0.03008 -0.00002 0.00015 173 2PX 0.00530 -0.00184 0.02630 0.00031 -0.00040 174 2PY 0.00750 0.01887 0.01947 0.00196 -0.00013 175 2PZ 0.00095 0.00034 0.00330 -0.00369 0.00004 176 3S -0.06101 0.00328 0.02318 -0.00068 0.00066 177 3PX -0.00428 -0.00003 0.01059 0.00206 -0.00054 178 3PY -0.00380 0.01217 -0.00008 0.00063 0.00009 179 3PZ -0.00150 0.00206 0.00148 0.01139 -0.00001 180 4XX -0.00103 -0.00174 0.00219 0.00082 0.00001 181 4YY 0.00608 0.00421 -0.00090 0.00017 -0.00014 182 4ZZ -0.00190 -0.00015 -0.00117 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00127 -0.00001 185 4YZ 0.00003 0.00046 0.00018 0.00210 -0.00002 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00072 -0.02470 -0.00359 -0.00544 0.00050 188 23 H 1S -0.00220 0.00066 -0.00045 -0.00420 0.00001 189 2S -0.00661 0.00501 -0.00346 -0.01725 -0.00005 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00007 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38989 174 2PY 0.00000 0.00000 0.00000 0.29479 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46074 176 3S -0.02752 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07400 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00180 0.03145 0.06345 0.00000 0.03570 187 2S -0.00075 0.01102 0.03860 0.00000 0.02493 188 23 H 1S -0.00195 0.03454 0.00452 0.00000 0.09809 189 2S -0.00120 0.01835 0.00138 0.00000 0.05858 176 177 178 179 180 176 3S 0.23163 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02777 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04237 0.02812 0.00000 0.01374 0.00400 187 2S 0.02201 0.01755 0.00000 0.00990 0.00634 188 23 H 1S 0.03952 0.00465 0.00000 0.04426 -0.00138 189 2S 0.02206 0.00352 0.00000 0.03578 -0.00403 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00043 0.00000 0.00467 0.00000 187 2S -0.00355 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00139 0.00000 189 2S -0.00220 0.00714 0.00000 0.00042 0.00000 186 187 188 189 186 22 H 1S 0.22402 187 2S 0.12519 0.21158 188 23 H 1S -0.00071 -0.01251 0.22383 189 2S -0.01130 -0.04312 0.11187 0.15545 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72128 6 3S 0.49775 7 3PX 0.40279 8 3PY 0.20001 9 3PZ 0.21534 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60226 19 2PY 0.72574 20 2PZ 0.69717 21 3S 0.58678 22 3PX 0.33971 23 3PY 0.24542 24 3PZ 0.24618 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60228 34 2PY 0.72573 35 2PZ 0.69716 36 3S 0.58679 37 3PX 0.33967 38 3PY 0.24544 39 3PZ 0.24620 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60698 49 2PY 0.74878 50 2PZ 0.72127 51 3S 0.49775 52 3PX 0.40279 53 3PY 0.20002 54 3PZ 0.21534 55 4XX -0.01974 56 4YY 0.00166 57 4ZZ 0.00312 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60644 68 2PY 0.75457 69 2PZ 0.64390 70 3S 0.48908 71 3PX 0.27376 72 3PY 0.17608 73 3PZ 0.24777 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31108 82 9 C 1S 1.99220 83 2S 0.70367 84 2PX 0.60645 85 2PY 0.75456 86 2PZ 0.64391 87 3S 0.48908 88 3PX 0.27377 89 3PY 0.17608 90 3PZ 0.24776 91 4XX -0.00674 92 4YY 0.00491 93 4ZZ -0.00146 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31108 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53316 102 2S 0.34211 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70886 106 2PY 0.68425 107 2PZ 0.71025 108 3S 0.58576 109 3PX 0.31161 110 3PY 0.27242 111 3PZ 0.30475 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00536 117 4YZ 0.00752 118 14 H 1S 0.53342 119 2S 0.33923 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70887 125 2PY 0.68425 126 2PZ 0.71024 127 3S 0.58576 128 3PX 0.31162 129 3PY 0.27242 130 3PZ 0.30475 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00535 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90459 144 2PY 0.96624 145 2PZ 1.04401 146 3S 1.01134 147 3PX 0.48633 148 3PY 0.56110 149 3PZ 0.60067 150 4XX 0.00298 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00583 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90461 159 2PY 0.96627 160 2PZ 1.04401 161 3S 1.01130 162 3PX 0.48630 163 3PY 0.56110 164 3PZ 0.60066 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71162 173 2PX 0.67628 174 2PY 0.53364 175 2PZ 0.77485 176 3S 0.44898 177 3PX 0.18877 178 3PY 0.10123 179 3PZ 0.28848 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01634 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33335 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863704 0.567564 -0.040454 0.513846 0.366954 -0.050068 2 C 0.567564 4.996734 -0.023076 -0.040450 -0.049074 0.005862 3 C -0.040454 -0.023076 4.996755 0.567548 0.005863 -0.049074 4 C 0.513846 -0.040450 0.567548 4.863750 -0.050069 0.366954 5 H 0.366954 -0.049074 0.005863 -0.050069 0.612026 -0.007056 6 H -0.050068 0.005862 -0.049074 0.366954 -0.007056 0.612025 7 C -0.014278 0.108683 -0.005099 -0.027144 0.000046 0.000247 8 H -0.000241 -0.025386 0.001566 0.001156 -0.000105 0.000012 9 C -0.027138 -0.005100 0.108691 -0.014286 0.000247 0.000046 10 H 0.001155 0.001567 -0.025386 -0.000241 0.000012 -0.000105 11 H 0.007059 0.000197 0.361728 -0.038391 -0.000146 -0.007911 12 H -0.038390 0.361728 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030114 -0.035092 0.371238 -0.024795 -0.000116 0.005622 14 H 0.000899 0.001630 -0.037704 0.003490 0.000016 -0.000185 15 H 0.001828 0.002204 -0.034292 -0.005808 -0.000002 -0.000064 16 C -0.024795 0.371245 -0.035089 -0.030119 0.005622 -0.000116 17 H 0.003489 -0.037714 0.001628 0.000899 -0.000185 0.000016 18 H -0.005803 -0.034288 0.002206 0.001826 -0.000064 -0.000002 19 O 0.001623 -0.020448 -0.000063 0.002496 0.000455 -0.000013 20 O 0.002495 -0.000063 -0.020454 0.001623 -0.000013 0.000456 21 C 0.002094 0.001062 0.001063 0.002095 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000105 0.000173 0.000002 0.000002 23 H -0.000026 0.000223 0.000223 -0.000026 0.000087 0.000087 7 8 9 10 11 12 1 C -0.014278 -0.000241 -0.027138 0.001155 0.007059 -0.038390 2 C 0.108683 -0.025386 -0.005100 0.001567 0.000197 0.361728 3 C -0.005099 0.001566 0.108691 -0.025386 0.361728 0.000197 4 C -0.027144 0.001156 -0.014286 -0.000241 -0.038391 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925878 0.363406 0.511362 -0.045554 0.000945 -0.008925 8 H 0.363406 0.566960 -0.045554 -0.000241 -0.000045 0.000007 9 C 0.511362 -0.045554 4.925889 0.363410 -0.008927 0.000944 10 H -0.045554 -0.000241 0.363410 0.566963 0.000006 -0.000045 11 H 0.000945 -0.000045 -0.008927 0.000006 0.610153 -0.000003 12 H -0.008925 0.000007 0.000944 -0.000045 -0.000003 0.610155 13 C -0.008676 0.000177 -0.016335 -0.002064 -0.053190 0.005215 14 H 0.000464 -0.000510 -0.005286 0.007909 -0.001213 -0.000165 15 H 0.000388 0.000014 0.002107 -0.000275 -0.000542 -0.000109 16 C -0.016329 -0.002068 -0.008676 0.000177 0.005215 -0.053192 17 H -0.005291 0.007915 0.000464 -0.000511 -0.000165 -0.001210 18 H 0.002107 -0.000275 0.000388 0.000014 -0.000109 -0.000543 19 O 0.232634 -0.034864 -0.040898 0.002094 -0.000014 0.000694 20 O -0.040903 0.002095 0.232640 -0.034865 0.000695 -0.000014 21 C -0.062511 0.005511 -0.062520 0.005510 -0.000074 -0.000074 22 H 0.005053 0.000722 0.005053 0.000722 0.000000 0.000000 23 H 0.005087 -0.000316 0.005088 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030114 0.000899 0.001828 -0.024795 0.003489 -0.005803 2 C -0.035092 0.001630 0.002204 0.371245 -0.037714 -0.034288 3 C 0.371238 -0.037704 -0.034292 -0.035089 0.001628 0.002206 4 C -0.024795 0.003490 -0.005808 -0.030119 0.000899 0.001826 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008676 0.000464 0.000388 -0.016329 -0.005291 0.002107 8 H 0.000177 -0.000510 0.000014 -0.002068 0.007915 -0.000275 9 C -0.016335 -0.005286 0.002107 -0.008676 0.000464 0.000388 10 H -0.002064 0.007909 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053190 -0.001213 -0.000542 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053192 -0.001210 -0.000543 13 C 5.075064 0.356916 0.368643 0.329151 -0.028745 -0.035151 14 H 0.356916 0.625235 -0.043448 -0.028745 -0.011487 0.004710 15 H 0.368643 -0.043448 0.601472 -0.035154 0.004712 -0.010678 16 C 0.329151 -0.028745 -0.035154 5.075075 0.356909 0.368640 17 H -0.028745 -0.011487 0.004712 0.356909 0.625258 -0.043451 18 H -0.035151 0.004710 -0.010678 0.368640 -0.043451 0.601474 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001623 0.002495 0.002094 0.000173 -0.000026 2 C -0.020448 -0.000063 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020454 0.001063 -0.000105 0.000223 4 C 0.002496 0.001623 0.002095 0.000173 -0.000026 5 H 0.000455 -0.000013 0.000109 0.000002 0.000087 6 H -0.000013 0.000456 0.000109 0.000002 0.000087 7 C 0.232634 -0.040903 -0.062511 0.005053 0.005087 8 H -0.034864 0.002095 0.005511 0.000722 -0.000316 9 C -0.040898 0.232640 -0.062520 0.005053 0.005088 10 H 0.002094 -0.034865 0.005510 0.000722 -0.000316 11 H -0.000014 0.000695 -0.000074 0.000000 0.000003 12 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000367 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198921 -0.046029 0.265655 -0.050476 -0.034068 20 O -0.046029 8.198877 0.265684 -0.050489 -0.034072 21 C 0.265655 0.265684 4.653422 0.344916 0.370049 22 H -0.050476 -0.050489 0.344916 0.685979 -0.067630 23 H -0.034068 -0.034072 0.370049 -0.067630 0.603022 Mulliken charges: 1 1 C -0.101575 2 C -0.147905 3 C -0.147910 4 C -0.101587 5 H 0.123304 6 H 0.123302 7 C 0.078410 8 H 0.160064 9 C 0.078392 10 H 0.160063 11 H 0.124727 12 H 0.124724 13 C -0.278290 14 H 0.127348 15 H 0.149028 16 C -0.278294 17 H 0.127343 18 H 0.149023 19 O -0.478351 20 O -0.478317 21 C 0.207913 22 H 0.126002 23 H 0.152587 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021728 2 C -0.023181 3 C -0.023183 4 C 0.021716 7 C 0.238474 9 C 0.238455 13 C -0.001914 16 C -0.001928 19 O -0.478351 20 O -0.478317 21 C 0.486502 APT charges: 1 1 C -0.068000 2 C 0.096322 3 C 0.096371 4 C -0.068078 5 H 0.007992 6 H 0.007993 7 C 0.311519 8 H 0.010262 9 C 0.311485 10 H 0.010268 11 H -0.023344 12 H -0.023348 13 C 0.094289 14 H -0.045909 15 H -0.051918 16 C 0.094293 17 H -0.045915 18 H -0.051913 19 O -0.647093 20 O -0.647110 21 C 0.812942 22 H -0.128402 23 H -0.052707 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060008 2 C 0.072974 3 C 0.073027 4 C -0.060086 7 C 0.321781 9 C 0.321754 13 C -0.003537 16 C -0.003535 19 O -0.647093 20 O -0.647110 21 C 0.631833 Electronic spatial extent (au): = 1485.1239 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= -0.0002 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5562 YY= -66.3029 ZZ= -62.1440 XY= -0.0010 XZ= 2.8235 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4448 YY= -2.3019 ZZ= 1.8571 XY= -0.0010 XZ= 2.8235 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7713 YYY= 0.0004 ZZZ= -0.9032 XYY= -4.0794 XXY= -0.0018 XXZ= 0.4499 XZZ= 11.0211 YZZ= 0.0000 YYZ= -2.8062 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8591 YYYY= -453.5163 ZZZZ= -374.8087 XXXY= -0.0068 XXXZ= 18.8586 YYYX= -0.0032 YYYZ= 0.0006 ZZZX= 10.4001 ZZZY= 0.0032 XXYY= -281.2132 XXZZ= -255.2162 YYZZ= -134.4982 XXYZ= -0.0002 YYXZ= 1.1862 ZZXY= -0.0004 N-N= 6.491519421662D+02 E-N=-2.463411783653D+03 KE= 4.958692348276D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168143 29.026206 2 O -19.168138 29.026414 3 O -10.286017 15.888300 4 O -10.237378 15.880868 5 O -10.236771 15.892192 6 O -10.185784 15.881675 7 O -10.185614 15.887769 8 O -10.184999 15.891304 9 O -10.184983 15.885115 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102106 2.290448 13 O -1.006395 2.783779 14 O -0.830584 1.393776 15 O -0.761091 1.732911 16 O -0.735993 1.473512 17 O -0.729959 1.511907 18 O -0.641459 1.871400 19 O -0.607839 1.695198 20 O -0.606734 1.506659 21 O -0.585295 1.405904 22 O -0.528802 1.344216 23 O -0.500673 1.235696 24 O -0.494693 0.988520 25 O -0.470842 1.372478 26 O -0.453088 1.129592 27 O -0.451445 1.558089 28 O -0.439889 1.455826 29 O -0.408473 1.373780 30 O -0.397518 1.222898 31 O -0.388481 1.334868 32 O -0.379519 1.738476 33 O -0.362689 1.577738 34 O -0.351210 2.029470 35 O -0.345823 1.372115 36 O -0.328478 2.079873 37 O -0.322518 1.475343 38 O -0.317247 1.376118 39 O -0.274641 1.485854 40 O -0.196484 1.364492 41 O -0.190530 1.731135 42 V -0.004619 1.485920 43 V 0.015426 1.609469 44 V 0.081003 0.915260 45 V 0.109311 1.687730 46 V 0.112679 1.183789 47 V 0.119655 0.934099 48 V 0.130579 1.027824 49 V 0.133831 1.168422 50 V 0.145675 1.769707 51 V 0.154504 1.476344 52 V 0.169649 1.340573 53 V 0.171646 1.166192 54 V 0.175195 1.480406 55 V 0.180013 1.673740 56 V 0.197230 1.280079 57 V 0.203001 1.210227 58 V 0.212521 2.247550 59 V 0.242898 1.377387 60 V 0.243185 1.426361 61 V 0.247892 1.298399 62 V 0.305766 1.659867 63 V 0.317430 1.461590 64 V 0.328653 1.784579 65 V 0.375844 2.420503 66 V 0.435525 1.974884 67 V 0.470784 1.836134 68 V 0.482679 1.849422 69 V 0.487317 1.723549 70 V 0.505745 1.943865 71 V 0.530409 2.087813 72 V 0.534111 2.109897 73 V 0.546823 2.682744 74 V 0.570170 2.010580 75 V 0.573647 2.105099 76 V 0.582501 1.893164 77 V 0.582919 2.332992 78 V 0.605963 2.037558 79 V 0.626453 1.941502 80 V 0.646682 2.544741 81 V 0.651714 2.585751 82 V 0.680287 2.396477 83 V 0.691755 2.207320 84 V 0.725477 2.420016 85 V 0.738147 2.502922 86 V 0.747079 2.102119 87 V 0.763062 2.595555 88 V 0.804857 2.689945 89 V 0.813018 2.493305 90 V 0.824744 2.636419 91 V 0.835674 2.550343 92 V 0.847833 2.544030 93 V 0.849115 2.717470 94 V 0.859139 2.467371 95 V 0.866606 2.758922 96 V 0.882322 2.477240 97 V 0.888055 2.763382 98 V 0.891082 2.716568 99 V 0.897259 2.421069 100 V 0.904019 2.640338 101 V 0.919497 2.645929 102 V 0.950565 2.581696 103 V 0.962272 2.723200 104 V 0.973376 2.502527 105 V 0.985585 2.702100 106 V 1.011341 2.626621 107 V 1.053460 2.444009 108 V 1.076163 2.863307 109 V 1.120406 2.670556 110 V 1.129696 2.448578 111 V 1.140319 2.491291 112 V 1.148141 2.912131 113 V 1.199614 2.731603 114 V 1.202991 2.409953 115 V 1.251529 2.442992 116 V 1.290009 2.616189 117 V 1.314304 3.087130 118 V 1.329364 2.513866 119 V 1.399897 2.550892 120 V 1.415011 2.593753 121 V 1.441392 2.613872 122 V 1.462977 2.614776 123 V 1.486726 2.665805 124 V 1.533139 2.751294 125 V 1.563950 2.815478 126 V 1.584117 2.784664 127 V 1.628995 2.826429 128 V 1.644061 2.794713 129 V 1.679792 2.874943 130 V 1.732441 2.883974 131 V 1.746828 2.873328 132 V 1.759793 3.108746 133 V 1.792197 3.008107 134 V 1.857999 3.081144 135 V 1.870867 3.167684 136 V 1.893841 3.375111 137 V 1.898629 3.265898 138 V 1.944181 3.272791 139 V 1.961285 3.454012 140 V 1.963132 3.440200 141 V 1.988857 3.731077 142 V 2.013192 3.677452 143 V 2.015465 3.676583 144 V 2.023236 3.500534 145 V 2.059302 3.569030 146 V 2.077831 3.498399 147 V 2.098831 3.469729 148 V 2.113561 3.535533 149 V 2.181160 3.674546 150 V 2.183661 3.631439 151 V 2.237864 3.551355 152 V 2.261901 3.625797 153 V 2.278298 3.581153 154 V 2.279657 3.534017 155 V 2.316307 3.724572 156 V 2.318618 3.591496 157 V 2.372416 3.754146 158 V 2.414600 3.847209 159 V 2.448600 3.809406 160 V 2.459896 3.794893 161 V 2.464046 3.874354 162 V 2.482322 3.840102 163 V 2.510903 4.035255 164 V 2.550352 3.953458 165 V 2.590770 4.382711 166 V 2.633653 4.414857 167 V 2.648769 4.252943 168 V 2.674123 4.230548 169 V 2.691904 4.389519 170 V 2.701520 4.314758 171 V 2.754781 4.306894 172 V 2.767536 4.287469 173 V 2.803490 4.638603 174 V 2.888700 4.501822 175 V 2.896773 4.660149 176 V 2.943395 4.756893 177 V 3.132766 4.935486 178 V 3.137578 4.878371 179 V 4.011819 10.923777 180 V 4.124357 10.774003 181 V 4.127738 10.127320 182 V 4.223111 10.317811 183 V 4.288382 10.231913 184 V 4.360774 10.435700 185 V 4.379937 10.330031 186 V 4.448628 10.394574 187 V 4.509000 10.502674 188 V 4.603274 10.567515 189 V 4.870981 11.529781 Total kinetic energy from orbitals= 4.958692348276D+02 Exact polarizability: 113.355 -0.001 96.186 -1.770 0.000 95.221 Approx polarizability: 162.472 -0.001 175.997 -16.887 -0.001 166.128 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9618 -6.3962 -4.6429 -4.3878 -0.0009 -0.0007 Low frequencies --- 0.0007 65.9162 111.3381 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1816743 6.7623841 5.4369732 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9618 65.9057 111.3374 Red. masses -- 7.0573 3.4205 2.2883 Frc consts -- 1.1285 0.0088 0.0167 IR Inten -- 0.5108 0.3414 1.2828 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 7 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 14 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 15 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 16 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 17 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 18 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8456 162.6261 167.7691 Red. masses -- 4.4019 2.6033 4.6523 Frc consts -- 0.0451 0.0406 0.0772 IR Inten -- 0.0282 0.0367 1.0886 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -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 0.37 0.00 -0.21 6 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 7 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 8 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 9 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 10 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 14 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 15 1 -0.20 0.18 0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 16 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 17 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 18 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5637 264.5776 391.1661 Red. masses -- 4.1725 4.1080 3.2721 Frc consts -- 0.1330 0.1694 0.2950 IR Inten -- 0.0749 0.7800 3.5590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 6 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 7 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 8 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 9 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 10 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 11 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 12 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 13 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 14 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 15 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 16 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 17 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 18 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5401 549.2880 582.5877 Red. masses -- 3.2823 5.4808 3.8358 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0242 0.0081 1.1320 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 5 1 0.52 -0.08 -0.21 0.04 0.02 0.32 0.28 0.00 -0.09 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 7 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 8 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 9 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 10 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 14 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 15 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 16 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 17 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 18 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 19 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3818 700.9961 744.6131 Red. masses -- 5.4916 1.1697 6.5771 Frc consts -- 1.1547 0.3386 2.1486 IR Inten -- 2.4043 19.8485 1.5338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 6 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 7 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 8 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 9 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 10 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 12 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 13 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 14 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 15 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 16 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 17 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 18 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.1943 817.5916 818.3822 Red. masses -- 1.1467 1.6048 1.5521 Frc consts -- 0.4123 0.6320 0.6125 IR Inten -- 15.4330 0.8703 26.6772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.14 0.05 0.00 6 1 0.27 0.08 -0.09 -0.27 -0.01 0.07 0.14 0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 8 1 0.38 -0.18 -0.33 -0.01 -0.02 0.05 -0.40 0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 10 1 0.38 0.18 -0.33 0.01 -0.02 -0.05 0.40 0.20 -0.48 11 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 12 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 13 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 14 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 15 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 16 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 17 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 18 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 19 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.5994 849.3836 866.8026 Red. masses -- 1.9906 1.6203 3.8466 Frc consts -- 0.8228 0.6887 1.7028 IR Inten -- 0.6364 1.7940 11.9610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 6 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 8 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 9 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 10 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 11 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 12 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 14 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 15 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 16 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 17 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 18 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8629 961.4645 961.7384 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6566 0.1780 0.7940 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 -0.08 0.00 0.01 0.01 0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 4 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 0.12 -0.04 0.03 5 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 0.53 -0.12 -0.32 6 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 -0.54 -0.12 0.32 7 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 8 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.04 -0.01 0.01 9 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 10 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 0.00 -0.01 11 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.05 0.11 -0.11 12 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.04 0.11 0.11 13 6 0.10 -0.04 0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 14 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 15 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 16 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 0.07 -0.04 0.01 17 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 18 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.1093 1008.1374 1016.8759 Red. masses -- 3.5435 1.7773 5.8228 Frc consts -- 1.9729 1.0642 3.5475 IR Inten -- 62.0420 6.3525 2.2974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 5 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 6 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 7 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 8 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 9 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 10 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 12 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 13 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 15 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 16 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 17 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 18 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 19 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9471 1051.8551 1072.3202 Red. masses -- 2.8536 2.0157 1.8905 Frc consts -- 1.7662 1.3140 1.2808 IR Inten -- 4.6127 5.3946 82.6220 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 6 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 7 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 8 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 9 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 10 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 11 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 12 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 14 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 15 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 16 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 17 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 18 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 19 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.1629 1111.3753 1163.9770 Red. masses -- 3.0187 1.7461 1.5059 Frc consts -- 2.0751 1.2707 1.2021 IR Inten -- 1.4147 4.7894 9.4716 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 5 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 6 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 7 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 8 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 9 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 10 1 -0.60 -0.08 0.08 -0.05 0.08 -0.02 0.07 -0.13 0.07 11 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 12 1 -0.01 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 14 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 15 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 17 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 18 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 19 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6558 1191.3309 1198.8087 Red. masses -- 1.1801 1.1627 1.9747 Frc consts -- 0.9807 0.9723 1.6721 IR Inten -- 65.6749 0.0072 235.1726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 6 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.03 0.21 0.13 7 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 8 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 -0.36 -0.35 -0.20 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 10 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 -0.36 0.35 -0.20 11 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 12 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 15 1 0.03 -0.01 0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 16 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 18 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 19 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 0.05 23 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.6073 1233.9215 1290.5946 Red. masses -- 1.0771 1.1030 1.0922 Frc consts -- 0.9331 0.9895 1.0718 IR Inten -- 0.3224 4.8199 3.6956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 6 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 7 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 9 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 10 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 11 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 13 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 14 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 15 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 16 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 17 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1304.9987 1324.0227 1370.2935 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5257 9.8531 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 7 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 9 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 11 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 12 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 15 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 16 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 17 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 18 1 0.02 0.07 0.03 0.13 0.27 0.13 -0.13 -0.29 -0.13 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1449 1459.6102 1461.2191 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6899 3.5773 IR Inten -- 2.7880 5.4378 58.7315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 6 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 7 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 8 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 9 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 10 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.18 11 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 13 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 15 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 16 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 18 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5686 1518.1597 1539.0009 Red. masses -- 1.8468 1.0984 1.2157 Frc consts -- 2.3949 1.4916 1.6965 IR Inten -- 9.6852 0.8050 9.8791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 5 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 6 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 7 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 9 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 11 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 12 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 15 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 16 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 17 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 18 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9598 1573.4360 1613.1453 Red. masses -- 2.6863 1.2361 3.8024 Frc consts -- 3.8960 1.8030 5.8299 IR Inten -- 18.6326 1.1762 1.7836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.22 2 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.21 5 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 6 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 7 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 8 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 9 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 10 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 13 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 14 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 15 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 16 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 17 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 18 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.23 0.00 -0.36 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.38 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6949 3016.5050 3032.3319 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.6856 36.2140 76.4834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 14 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.15 0.41 15 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.50 0.17 -0.15 16 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 17 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.16 0.43 18 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.48 -0.16 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4226 3058.2871 3111.5381 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2507 IR Inten -- 3.7439 54.7726 40.9508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 14 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 15 1 -0.35 -0.13 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 16 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 17 1 0.11 0.20 -0.53 -0.10 -0.19 0.49 0.00 0.00 0.00 18 1 0.37 -0.13 -0.09 -0.42 0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3534 3163.3295 3182.8137 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0189 2.4041 29.6711 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 1 -0.13 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 6 1 0.13 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 12 1 0.08 0.62 -0.03 -0.09 -0.66 0.03 0.04 0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6469 3240.2096 3259.5918 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9027 IR Inten -- 25.2831 0.3593 8.2320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 8 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.20 -0.44 0.51 9 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 11 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.864891806.372561945.89344 X 0.99964 0.00000 0.02683 Y 0.00000 1.00000 0.00000 Z -0.02683 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95347 0.99910 0.92746 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.6 (Joules/Mol) 121.38805 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.82 160.19 189.70 233.98 241.38 (Kelvin) 334.61 380.67 562.80 759.01 790.30 838.21 859.50 1008.58 1071.33 1123.96 1176.33 1177.47 1205.12 1222.07 1247.13 1332.11 1383.33 1383.73 1398.65 1450.48 1463.06 1474.67 1513.38 1542.83 1554.11 1599.02 1674.70 1708.77 1714.06 1724.82 1744.67 1775.34 1856.88 1877.60 1904.97 1971.54 2021.69 2100.05 2102.37 2134.52 2184.29 2214.28 2257.38 2263.82 2320.95 4268.41 4340.07 4362.84 4364.41 4400.19 4476.80 4547.04 4551.32 4579.35 4602.13 4661.93 4689.82 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158440 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332146 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.627 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.095 Vibration 1 0.597 1.971 4.272 Vibration 2 0.607 1.940 3.245 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.460 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132662D-72 -72.877253 -167.806077 Total V=0 0.126096D+17 16.100703 37.073238 Vib (Bot) 0.278967D-86 -86.554447 -199.298978 Vib (Bot) 1 0.313105D+01 0.495690 1.141369 Vib (Bot) 2 0.183903D+01 0.264590 0.609240 Vib (Bot) 3 0.154552D+01 0.189076 0.435363 Vib (Bot) 4 0.124212D+01 0.094163 0.216819 Vib (Bot) 5 0.120208D+01 0.079933 0.184053 Vib (Bot) 6 0.845947D+00 -0.072657 -0.167299 Vib (Bot) 7 0.732456D+00 -0.135219 -0.311353 Vib (Bot) 8 0.458581D+00 -0.338584 -0.779619 Vib (Bot) 9 0.303854D+00 -0.517335 -1.191208 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252124 Vib (Bot) 11 0.260883D+00 -0.583555 -1.343684 Vib (Bot) 12 0.250630D+00 -0.600967 -1.383778 Vib (V=0) 0.265161D+03 2.423509 5.580337 Vib (V=0) 1 0.367072D+01 0.564751 1.300388 Vib (V=0) 2 0.240579D+01 0.381258 0.877879 Vib (V=0) 3 0.212439D+01 0.327234 0.753485 Vib (V=0) 4 0.183898D+01 0.264576 0.609210 Vib (V=0) 5 0.180192D+01 0.255735 0.588853 Vib (V=0) 6 0.148266D+01 0.171042 0.393839 Vib (V=0) 7 0.138684D+01 0.142027 0.327030 Vib (V=0) 8 0.117845D+01 0.071312 0.164201 Vib (V=0) 9 0.108509D+01 0.035465 0.081661 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026929 0.062005 Vib (V=0) 12 0.105930D+01 0.025019 0.057607 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645080D+06 5.809614 13.377130 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004356 0.000002124 0.000000243 2 6 0.000001630 0.000000417 -0.000004034 3 6 -0.000003752 0.000000433 0.000001010 4 6 -0.000001091 -0.000001544 -0.000001751 5 1 0.000001804 0.000000298 0.000000348 6 1 0.000003516 0.000000452 0.000001042 7 6 -0.000011111 -0.000001014 0.000011027 8 1 -0.000002581 -0.000000191 0.000000617 9 6 0.000004917 -0.000015496 0.000006558 10 1 -0.000002515 0.000002284 0.000001907 11 1 0.000001553 0.000000129 -0.000001220 12 1 -0.000002290 0.000000330 -0.000000284 13 6 0.000002120 -0.000002251 0.000001448 14 1 -0.000001757 -0.000000341 -0.000001312 15 1 -0.000000051 -0.000000453 -0.000001837 16 6 -0.000002246 -0.000000105 -0.000003227 17 1 0.000000612 -0.000000334 -0.000001454 18 1 0.000000580 0.000001878 -0.000000099 19 8 -0.000007131 0.000021853 -0.000007187 20 8 0.000001372 0.000024969 0.000000170 21 6 0.000011877 -0.000026382 -0.000006661 22 1 -0.000002534 -0.000008521 0.000004636 23 1 0.000002724 0.000001464 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026382 RMS 0.000006489 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024305 RMS 0.000003225 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03049 0.00063 0.00209 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02538 0.02913 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04633 Eigenvalues --- 0.04969 0.05213 0.05370 0.05408 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08442 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11815 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19477 Eigenvalues --- 0.24539 0.25586 0.26774 0.27962 0.28371 Eigenvalues --- 0.31353 0.31973 0.32373 0.32973 0.33210 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40580 Eigenvalues --- 0.42543 0.43449 0.44315 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56944 0.56942 -0.17308 0.17308 0.15256 D63 D33 D3 D20 D46 1 -0.15255 0.12041 -0.12040 0.11464 -0.11463 Angle between quadratic step and forces= 78.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014571 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34833 0.00000 0.00000 0.00000 0.00000 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R8 4.34819 0.00000 0.00000 0.00013 0.00013 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61427 0.00000 0.00000 -0.00002 -0.00002 2.61425 R14 2.63218 -0.00001 0.00000 -0.00005 -0.00005 2.63212 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68448 -0.00002 0.00000 -0.00008 -0.00008 2.68440 R23 2.68431 0.00001 0.00000 0.00009 0.00009 2.68440 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 1.69843 0.00000 0.00000 0.00006 0.00006 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10611 0.00000 0.00000 -0.00004 -0.00004 2.10607 A7 1.73631 0.00000 0.00000 -0.00005 -0.00005 1.73626 A8 1.64390 0.00000 0.00000 0.00003 0.00003 1.64394 A9 2.02366 0.00000 0.00000 0.00003 0.00003 2.02368 A10 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A11 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A12 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A13 1.73623 0.00000 0.00000 0.00003 0.00003 1.73626 A14 1.64401 0.00000 0.00000 -0.00007 -0.00007 1.64394 A15 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A20 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A21 1.78478 0.00000 0.00000 0.00005 0.00005 1.78483 A22 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A23 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A24 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A25 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86838 A26 1.54613 0.00000 0.00000 -0.00008 -0.00008 1.54605 A27 1.78471 0.00000 0.00000 0.00013 0.00013 1.78483 A28 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A29 1.90152 0.00000 0.00000 0.00004 0.00004 1.90156 A30 2.03271 0.00000 0.00000 -0.00007 -0.00007 2.03264 A31 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A32 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A34 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A37 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A38 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A39 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A40 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A41 1.90565 0.00000 0.00000 -0.00003 -0.00003 1.90562 A42 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A43 1.84713 0.00000 0.00000 0.00008 0.00008 1.84721 A44 1.84720 -0.00001 0.00000 0.00001 0.00001 1.84721 A45 1.87256 0.00001 0.00000 0.00005 0.00005 1.87260 A46 1.91797 -0.00001 0.00000 -0.00002 -0.00002 1.91795 A47 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A48 1.91791 0.00001 0.00000 0.00004 0.00004 1.91795 A49 1.91225 0.00000 0.00000 -0.00005 -0.00005 1.91220 A50 1.93009 0.00000 0.00000 -0.00004 -0.00004 1.93005 D1 -1.15235 0.00000 0.00000 0.00001 0.00001 -1.15234 D2 -2.98728 0.00000 0.00000 0.00004 0.00004 -2.98724 D3 0.58088 0.00000 0.00000 0.00008 0.00008 0.58096 D4 1.73969 0.00000 0.00000 0.00001 0.00001 1.73970 D5 -0.09524 0.00000 0.00000 0.00004 0.00004 -0.09520 D6 -2.81026 0.00000 0.00000 0.00007 0.00007 -2.81018 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.89290 0.00000 0.00000 0.00008 0.00008 2.89298 D9 -2.89300 0.00000 0.00000 0.00002 0.00002 -2.89298 D10 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D11 -3.03979 0.00000 0.00000 -0.00007 -0.00007 -3.03987 D12 0.99657 0.00000 0.00000 -0.00006 -0.00006 0.99651 D13 -1.00134 0.00000 0.00000 -0.00011 -0.00011 -1.00145 D14 -0.92564 0.00000 0.00000 -0.00008 -0.00008 -0.92572 D15 3.11072 0.00000 0.00000 -0.00007 -0.00007 3.11066 D16 1.11281 0.00000 0.00000 -0.00011 -0.00011 1.11270 D17 1.11980 0.00000 0.00000 -0.00005 -0.00005 1.11975 D18 -1.12702 0.00000 0.00000 -0.00004 -0.00004 -1.12706 D19 -3.12494 0.00000 0.00000 -0.00008 -0.00008 -3.12502 D20 -0.55027 0.00000 0.00000 -0.00020 -0.00020 -0.55048 D21 -2.72519 0.00000 0.00000 -0.00023 -0.00023 -2.72543 D22 1.55834 0.00000 0.00000 -0.00025 -0.00025 1.55809 D23 1.21354 0.00000 0.00000 -0.00012 -0.00012 1.21342 D24 -0.96137 0.00000 0.00000 -0.00015 -0.00015 -0.96153 D25 -2.96103 0.00000 0.00000 -0.00017 -0.00017 -2.96120 D26 3.00550 0.00000 0.00000 -0.00016 -0.00016 3.00534 D27 0.83058 0.00000 0.00000 -0.00019 -0.00019 0.83039 D28 -1.16907 0.00000 0.00000 -0.00021 -0.00021 -1.16928 D29 1.15239 0.00000 0.00000 -0.00004 -0.00004 1.15234 D30 -1.73959 0.00000 0.00000 -0.00011 -0.00011 -1.73970 D31 2.98723 0.00000 0.00000 0.00001 0.00001 2.98724 D32 0.09526 0.00000 0.00000 -0.00006 -0.00006 0.09520 D33 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D34 2.81023 0.00000 0.00000 -0.00004 -0.00004 2.81018 D35 -0.99649 0.00000 0.00000 -0.00002 -0.00002 -0.99651 D36 3.03988 0.00000 0.00000 -0.00001 -0.00001 3.03987 D37 1.00138 0.00000 0.00000 0.00007 0.00007 1.00145 D38 -3.11060 0.00000 0.00000 -0.00006 -0.00006 -3.11066 D39 0.92576 0.00000 0.00000 -0.00004 -0.00004 0.92572 D40 -1.11273 0.00000 0.00000 0.00003 0.00003 -1.11270 D41 1.12709 0.00000 0.00000 -0.00003 -0.00003 1.12706 D42 -1.11974 0.00000 0.00000 -0.00001 -0.00001 -1.11975 D43 3.12495 0.00000 0.00000 0.00006 0.00006 3.12502 D44 2.72558 0.00000 0.00000 -0.00016 -0.00016 2.72542 D45 -1.55793 0.00000 0.00000 -0.00016 -0.00016 -1.55809 D46 0.55063 0.00000 0.00000 -0.00015 -0.00015 0.55048 D47 0.96167 0.00000 0.00000 -0.00014 -0.00014 0.96153 D48 2.96135 0.00000 0.00000 -0.00015 -0.00015 2.96120 D49 -1.21328 0.00000 0.00000 -0.00014 -0.00014 -1.21342 D50 -0.83026 0.00000 0.00000 -0.00013 -0.00013 -0.83039 D51 1.16942 0.00000 0.00000 -0.00014 -0.00014 1.16928 D52 -3.00521 0.00000 0.00000 -0.00013 -0.00013 -3.00534 D53 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D54 1.77292 0.00000 0.00000 -0.00007 -0.00007 1.77285 D55 -1.91784 0.00000 0.00000 -0.00010 -0.00010 -1.91794 D56 -1.77290 0.00000 0.00000 0.00005 0.00005 -1.77285 D57 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D58 2.59249 0.00000 0.00000 -0.00010 -0.00010 2.59239 D59 1.91781 0.00000 0.00000 0.00013 0.00013 1.91794 D60 -2.59240 0.00000 0.00000 0.00001 0.00001 -2.59239 D61 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D62 2.16089 0.00000 0.00000 -0.00024 -0.00024 2.16065 D63 -2.47151 0.00000 0.00000 -0.00023 -0.00023 -2.47174 D64 0.18745 0.00000 0.00000 -0.00029 -0.00029 0.18717 D65 -2.16095 0.00000 0.00000 0.00029 0.00029 -2.16065 D66 -0.18751 0.00000 0.00000 0.00034 0.00034 -0.18717 D67 2.47140 0.00000 0.00000 0.00034 0.00034 2.47174 D68 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D69 2.16705 0.00000 0.00000 0.00027 0.00027 2.16732 D70 -2.09759 0.00000 0.00000 0.00027 0.00027 -2.09732 D71 -2.16755 0.00000 0.00000 0.00023 0.00023 -2.16732 D72 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D73 2.01827 0.00000 0.00000 0.00028 0.00028 2.01855 D74 2.09708 0.00000 0.00000 0.00024 0.00024 2.09732 D75 -2.01884 0.00000 0.00000 0.00029 0.00029 -2.01855 D76 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D77 -0.30194 0.00000 0.00000 0.00050 0.00050 -0.30144 D78 1.78269 0.00001 0.00000 0.00056 0.00056 1.78325 D79 -2.37655 0.00000 0.00000 0.00051 0.00051 -2.37604 D80 0.30196 0.00000 0.00000 -0.00052 -0.00052 0.30144 D81 -1.78270 0.00000 0.00000 -0.00055 -0.00055 -1.78325 D82 2.37653 0.00000 0.00000 -0.00050 -0.00050 2.37604 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000759 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-7.336340D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.301 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.301 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5413 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1305 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7624 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3131 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0007 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6713 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4835 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1886 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.947 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3148 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.9995 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6685 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4789 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1947 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9495 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5409 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7617 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1308 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5828 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0494 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2603 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.248 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4636 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9505 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0515 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5869 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2561 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2463 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.949 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4655 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1653 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0575 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8249 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.324 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9629 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1844 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8257 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1629 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0594 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9623 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1856 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3231 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8327 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.837 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2897 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8914 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5599 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8881 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5637 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5859 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.025 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1585 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2823 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6768 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4567 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0159 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7511 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7568 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0047 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1672 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0995 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3726 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0355 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2312 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7591 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1597 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5735 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0457 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5284 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1419 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2864 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5309 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0826 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6542 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.2024 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5889 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9828 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.027 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6709 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1559 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4579 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2879 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0142 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0945 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1721 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3749 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2243 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0423 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7549 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5773 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1561 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0467 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1642 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2628 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5487 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0996 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6726 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5159 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5703 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 67.0027 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1858 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0029 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5806 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.884 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.58 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0036 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5389 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8827 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5338 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0016 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.8099 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6072 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7403 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.8131 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7436 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6009 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0129 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1626 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1832 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1914 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0159 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6383 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1538 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6708 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0166 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2997 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1403 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1662 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.3012 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.141 -DE/DX = 0.0 ! ! 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peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 9 minutes 57.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 19:18:17 2018.