Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6436. 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 03-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transi tion State Diels-Alder Endo DFT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6225 0.69959 -0.95603 H -0.29529 1.41419 -1.68687 C -0.62244 -0.69977 -0.95581 H -0.29499 -1.41459 -1.68632 O -1.74916 -1.16426 -0.24382 O -1.7492 1.16424 -0.2441 C -2.40382 0.00004 0.32821 H -3.44945 -0.00002 -0.00405 H -2.23723 0.00017 1.41336 C 0.6001 -0.70372 1.4526 C 0.99045 -1.35665 0.29121 C 0.99064 1.35673 0.29081 C 0.60021 0.70422 1.4524 H 0.13821 -1.24899 2.27038 H 0.83601 -2.43004 0.1893 H 0.83642 2.43013 0.18858 H 0.13836 1.24979 2.27001 C 2.08118 0.77111 -0.57416 H 3.05471 1.13657 -0.18215 H 2.01895 1.15681 -1.60852 C 2.08093 -0.77146 -0.57412 H 3.05448 -1.13725 -0.18253 H 2.01814 -1.15717 -1.60846 Add virtual bond connecting atoms C11 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C12 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3994 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4115 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.1421 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0732 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4114 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.1419 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.4531 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4531 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0972 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0979 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3883 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.4079 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.086 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(11,21) 1.5101 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3884 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(12,18) 1.5101 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.086 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1057 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5426 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 131.7533 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 111.5712 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 87.8517 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 109.2173 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 107.8575 calculate D2E/DX2 analytically ! ! A6 A(6,1,12) 101.921 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 131.7554 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 109.2162 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 107.8664 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 111.575 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 87.8376 calculate D2E/DX2 analytically ! ! A12 A(5,3,11) 101.9172 calculate D2E/DX2 analytically ! ! A13 A(3,5,7) 107.1301 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 107.1293 calculate D2E/DX2 analytically ! ! A15 A(5,7,6) 106.4967 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 108.0661 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 108.7144 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 108.066 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 108.7142 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 116.3558 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 118.0445 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 120.8884 calculate D2E/DX2 analytically ! ! A23 A(13,10,14) 120.1467 calculate D2E/DX2 analytically ! ! A24 A(3,11,10) 97.5318 calculate D2E/DX2 analytically ! ! A25 A(3,11,15) 98.1048 calculate D2E/DX2 analytically ! ! A26 A(3,11,21) 95.2386 calculate D2E/DX2 analytically ! ! A27 A(10,11,15) 120.1232 calculate D2E/DX2 analytically ! ! A28 A(10,11,21) 120.009 calculate D2E/DX2 analytically ! ! A29 A(15,11,21) 115.5096 calculate D2E/DX2 analytically ! ! A30 A(1,12,13) 97.5296 calculate D2E/DX2 analytically ! ! A31 A(1,12,16) 98.1094 calculate D2E/DX2 analytically ! ! A32 A(1,12,18) 95.2484 calculate D2E/DX2 analytically ! ! A33 A(13,12,16) 120.1233 calculate D2E/DX2 analytically ! ! A34 A(13,12,18) 120.0037 calculate D2E/DX2 analytically ! ! A35 A(16,12,18) 115.5099 calculate D2E/DX2 analytically ! ! A36 A(10,13,12) 118.0424 calculate D2E/DX2 analytically ! ! A37 A(10,13,17) 120.1472 calculate D2E/DX2 analytically ! ! A38 A(12,13,17) 120.8893 calculate D2E/DX2 analytically ! ! A39 A(12,18,19) 107.6412 calculate D2E/DX2 analytically ! ! A40 A(12,18,20) 111.0946 calculate D2E/DX2 analytically ! ! A41 A(12,18,21) 112.8098 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3421 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 109.2082 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.4164 calculate D2E/DX2 analytically ! ! A45 A(11,21,18) 112.8087 calculate D2E/DX2 analytically ! ! A46 A(11,21,22) 107.6467 calculate D2E/DX2 analytically ! ! A47 A(11,21,23) 111.0915 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 109.2094 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.4159 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3405 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0154 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -146.4098 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 103.5843 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 146.4296 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0045 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -110.0015 calculate D2E/DX2 analytically ! ! D7 D(12,1,3,4) -103.564 calculate D2E/DX2 analytically ! ! D8 D(12,1,3,5) 110.0109 calculate D2E/DX2 analytically ! ! D9 D(12,1,3,11) 0.0049 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 159.1898 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 5.5343 calculate D2E/DX2 analytically ! ! D12 D(12,1,6,7) -108.3878 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,13) 169.2618 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,16) 47.2446 calculate D2E/DX2 analytically ! ! D15 D(2,1,12,18) -69.495 calculate D2E/DX2 analytically ! ! D16 D(3,1,12,13) -57.2631 calculate D2E/DX2 analytically ! ! D17 D(3,1,12,16) -179.2804 calculate D2E/DX2 analytically ! ! D18 D(3,1,12,18) 63.98 calculate D2E/DX2 analytically ! ! D19 D(6,1,12,13) 57.663 calculate D2E/DX2 analytically ! ! D20 D(6,1,12,16) -64.3542 calculate D2E/DX2 analytically ! ! D21 D(6,1,12,18) 178.9062 calculate D2E/DX2 analytically ! ! D22 D(1,3,5,7) -5.5414 calculate D2E/DX2 analytically ! ! D23 D(4,3,5,7) -159.2052 calculate D2E/DX2 analytically ! ! D24 D(11,3,5,7) 108.3886 calculate D2E/DX2 analytically ! ! D25 D(1,3,11,10) 57.2539 calculate D2E/DX2 analytically ! ! D26 D(1,3,11,15) 179.2705 calculate D2E/DX2 analytically ! ! D27 D(1,3,11,21) -63.993 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,10) -169.2724 calculate D2E/DX2 analytically ! ! D29 D(4,3,11,15) -47.2558 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,21) 69.4807 calculate D2E/DX2 analytically ! ! D31 D(5,3,11,10) -57.6728 calculate D2E/DX2 analytically ! ! D32 D(5,3,11,15) 64.3438 calculate D2E/DX2 analytically ! ! D33 D(5,3,11,21) -178.9197 calculate D2E/DX2 analytically ! ! D34 D(3,5,7,6) 8.7613 calculate D2E/DX2 analytically ! ! D35 D(3,5,7,8) 124.6612 calculate D2E/DX2 analytically ! ! D36 D(3,5,7,9) -108.2152 calculate D2E/DX2 analytically ! ! D37 D(1,6,7,5) -8.7586 calculate D2E/DX2 analytically ! ! D38 D(1,6,7,8) -124.6585 calculate D2E/DX2 analytically ! ! D39 D(1,6,7,9) 108.2181 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,3) -65.1048 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,15) -169.0582 calculate D2E/DX2 analytically ! ! D42 D(13,10,11,21) 35.4233 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,3) 103.9308 calculate D2E/DX2 analytically ! ! D44 D(14,10,11,15) -0.0225 calculate D2E/DX2 analytically ! ! D45 D(14,10,11,21) -155.541 calculate D2E/DX2 analytically ! ! D46 D(11,10,13,12) 0.0009 calculate D2E/DX2 analytically ! ! D47 D(11,10,13,17) 169.1172 calculate D2E/DX2 analytically ! ! D48 D(14,10,13,12) -169.1191 calculate D2E/DX2 analytically ! ! D49 D(14,10,13,17) -0.0028 calculate D2E/DX2 analytically ! ! D50 D(3,11,21,18) 68.1289 calculate D2E/DX2 analytically ! ! D51 D(3,11,21,22) -171.318 calculate D2E/DX2 analytically ! ! D52 D(3,11,21,23) -56.4677 calculate D2E/DX2 analytically ! ! D53 D(10,11,21,18) -33.6981 calculate D2E/DX2 analytically ! ! D54 D(10,11,21,22) 86.855 calculate D2E/DX2 analytically ! ! D55 D(10,11,21,23) -158.2947 calculate D2E/DX2 analytically ! ! D56 D(15,11,21,18) 169.7021 calculate D2E/DX2 analytically ! ! D57 D(15,11,21,22) -69.7448 calculate D2E/DX2 analytically ! ! D58 D(15,11,21,23) 45.1055 calculate D2E/DX2 analytically ! ! D59 D(1,12,13,10) 65.1035 calculate D2E/DX2 analytically ! ! D60 D(1,12,13,17) -103.9284 calculate D2E/DX2 analytically ! ! D61 D(16,12,13,10) 169.0609 calculate D2E/DX2 analytically ! ! D62 D(16,12,13,17) 0.029 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,10) -35.4336 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,17) 155.5346 calculate D2E/DX2 analytically ! ! D65 D(1,12,18,19) 171.3495 calculate D2E/DX2 analytically ! ! D66 D(1,12,18,20) 56.4988 calculate D2E/DX2 analytically ! ! D67 D(1,12,18,21) -68.1019 calculate D2E/DX2 analytically ! ! D68 D(13,12,18,19) -86.8213 calculate D2E/DX2 analytically ! ! D69 D(13,12,18,20) 158.328 calculate D2E/DX2 analytically ! ! D70 D(13,12,18,21) 33.7272 calculate D2E/DX2 analytically ! ! D71 D(16,12,18,19) 69.7661 calculate D2E/DX2 analytically ! ! D72 D(16,12,18,20) -45.0846 calculate D2E/DX2 analytically ! ! D73 D(16,12,18,21) -169.6853 calculate D2E/DX2 analytically ! ! D74 D(12,18,21,11) -0.0179 calculate D2E/DX2 analytically ! ! D75 D(12,18,21,22) -119.6728 calculate D2E/DX2 analytically ! ! D76 D(12,18,21,23) 124.9474 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,11) 119.6301 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) -0.0249 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -115.4046 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,11) -124.9886 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 115.3565 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -0.0233 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 -0.622495 0.699592 -0.956026 2 1 0 -0.295291 1.414190 -1.686868 3 6 0 -0.622435 -0.699766 -0.955810 4 1 0 -0.294986 -1.414585 -1.686315 5 8 0 -1.749160 -1.164261 -0.243823 6 8 0 -1.749204 1.164237 -0.244095 7 6 0 -2.403815 0.000041 0.328211 8 1 0 -3.449446 -0.000017 -0.004054 9 1 0 -2.237233 0.000173 1.413357 10 6 0 0.600103 -0.703721 1.452595 11 6 0 0.990447 -1.356651 0.291206 12 6 0 0.990641 1.356732 0.290805 13 6 0 0.600209 0.704221 1.452403 14 1 0 0.138209 -1.248989 2.270377 15 1 0 0.836012 -2.430042 0.189295 16 1 0 0.836419 2.430127 0.188583 17 1 0 0.138361 1.249788 2.270007 18 6 0 2.081184 0.771106 -0.574155 19 1 0 3.054705 1.136567 -0.182151 20 1 0 2.018950 1.156805 -1.608519 21 6 0 2.080925 -0.771455 -0.574124 22 1 0 3.054478 -1.137247 -0.182534 23 1 0 2.018140 -1.157167 -1.608459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073239 0.000000 3 C 1.399358 2.260593 0.000000 4 H 2.260604 2.828775 1.073232 0.000000 5 O 2.291409 3.293102 1.411450 2.063508 0.000000 6 O 1.411458 2.063476 2.291431 3.293186 2.328498 7 C 2.304721 3.241332 2.304724 3.241395 1.453064 8 H 3.063879 3.844547 3.063899 3.844688 2.074591 9 H 2.951363 3.921986 2.951345 3.921968 2.083355 10 C 3.043926 3.891466 2.700931 3.340549 2.934104 11 C 2.895739 3.639156 2.141947 2.359297 2.797984 12 C 2.142108 2.359685 2.895729 3.638961 3.761348 13 C 2.701029 3.340808 3.043933 3.891306 3.447890 14 H 3.845168 4.789596 3.359837 3.983779 3.144923 15 H 3.637803 4.424698 2.536176 2.414171 2.910826 16 H 2.536397 2.414583 3.637873 4.424605 4.448800 17 H 3.359897 3.983961 3.845187 4.789484 3.963548 18 C 2.731450 2.701725 3.101400 3.414722 4.304219 19 H 3.783071 3.682896 4.182347 4.471165 5.326794 20 H 2.758989 2.329828 3.293903 3.460115 4.631241 21 C 3.101340 3.414915 2.731113 2.701025 3.864317 22 H 4.182391 4.471443 3.782728 3.682008 4.804105 23 H 3.293353 3.459767 2.758225 2.328707 4.006848 6 7 8 9 10 6 O 0.000000 7 C 1.453066 0.000000 8 H 2.074592 1.097153 0.000000 9 H 2.083354 1.097858 1.865078 0.000000 10 C 3.447792 3.283755 4.360719 2.923608 0.000000 11 C 3.761265 3.655543 4.651912 3.676699 1.388348 12 C 2.798200 3.655727 4.652105 3.676894 2.397445 13 C 2.934188 3.283875 4.360840 2.923745 1.407942 14 H 3.963402 3.434235 4.427667 2.817377 1.086016 15 H 4.448596 4.052293 4.930269 4.104766 2.152153 16 H 2.911208 4.052645 4.930654 4.105129 3.387414 17 H 3.144985 3.434399 4.427835 2.817594 2.167387 18 C 3.864630 4.639399 5.613155 4.815939 2.911431 19 H 4.804388 5.598893 6.605113 5.642840 3.476223 20 H 4.007579 4.964864 5.815144 5.346459 3.852934 21 C 4.304150 4.639214 5.612940 4.815805 2.510978 22 H 5.326911 5.598861 6.605011 5.642942 2.980864 23 H 4.630690 4.964223 5.814431 5.345934 3.403894 11 12 13 14 15 11 C 0.000000 12 C 2.713383 0.000000 13 C 2.397469 1.388351 0.000000 14 H 2.157549 3.381587 2.167384 0.000000 15 H 1.089222 3.791289 3.387425 2.492532 0.000000 16 H 3.791298 1.089225 2.152159 4.284537 4.860169 17 H 3.381601 2.157559 1.086013 2.498777 4.284534 18 C 2.542815 1.510099 2.510916 3.993407 3.518616 19 H 3.271294 2.128972 2.980477 4.495745 4.216784 20 H 3.314247 2.169060 3.403954 4.936686 4.182935 21 C 1.510097 2.542833 2.911520 3.477552 2.209871 22 H 2.129035 3.271606 3.476702 3.812333 2.594449 23 H 2.169026 3.314008 3.852813 4.311373 2.499911 16 17 18 19 20 16 H 0.000000 17 H 2.492551 0.000000 18 C 2.209878 3.477493 0.000000 19 H 2.594520 3.811950 1.111293 0.000000 20 H 2.499861 4.311406 1.105688 1.762874 0.000000 21 C 3.518614 3.993502 1.542561 2.177714 2.189064 22 H 4.217069 4.496291 2.177723 2.273814 2.892823 23 H 4.182643 4.936547 2.189063 2.893102 2.313972 21 22 23 21 C 0.000000 22 H 1.111284 0.000000 23 H 1.105696 1.762854 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 0.622495 -0.699592 -0.956026 2 1 0 0.295291 -1.414190 -1.686868 3 6 0 0.622435 0.699766 -0.955810 4 1 0 0.294986 1.414585 -1.686315 5 8 0 1.749160 1.164261 -0.243823 6 8 0 1.749204 -1.164237 -0.244095 7 6 0 2.403815 -0.000041 0.328211 8 1 0 3.449446 0.000017 -0.004054 9 1 0 2.237233 -0.000173 1.413357 10 6 0 -0.600103 0.703721 1.452595 11 6 0 -0.990447 1.356651 0.291206 12 6 0 -0.990641 -1.356732 0.290805 13 6 0 -0.600209 -0.704221 1.452403 14 1 0 -0.138209 1.248989 2.270377 15 1 0 -0.836012 2.430042 0.189295 16 1 0 -0.836419 -2.430127 0.188583 17 1 0 -0.138361 -1.249788 2.270007 18 6 0 -2.081184 -0.771106 -0.574155 19 1 0 -3.054705 -1.136567 -0.182151 20 1 0 -2.018950 -1.156805 -1.608519 21 6 0 -2.080925 0.771455 -0.574124 22 1 0 -3.054478 1.137247 -0.182534 23 1 0 -2.018140 1.157167 -1.608459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533479 1.0814841 0.9943326 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6097283644 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.