Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8568. 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 20-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_OptFreq_6-31G.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 1.09387 -1.35486 0.10172 H 0.93433 -2.42876 0.00951 C 2.02318 -0.70382 -0.70222 H 2.61769 -1.24937 -1.42811 C 2.02349 0.70255 -0.70292 H 2.61822 1.2471 -1.4294 C 1.09459 1.35484 0.10042 H 0.93543 2.42869 0.00701 C 0.70301 -0.76972 1.43487 C 0.7032 0.77124 1.43407 H -0.28841 -1.15928 1.74194 H 1.42169 -1.14119 2.19506 H 1.42166 1.14337 2.19414 H -0.28828 1.16137 1.74028 C -0.62824 0.70002 -0.99664 H -0.36797 1.41593 -1.75292 C -0.62827 -0.70077 -0.99604 H -0.36804 -1.41722 -1.75183 O -1.69698 1.16503 -0.19891 O -1.69732 -1.16504 -0.19825 C -2.36143 0.00025 0.35891 H -3.40321 0.0003 0.01146 H -2.21904 0.00056 1.4472 Add virtual bond connecting atoms C15 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H11 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5075 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1444 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4064 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0854 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3906 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.1449 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.541 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.1101 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(11,23) 2.2714 calculate D2E/DX2 analytically ! ! R18 R(14,23) 2.2718 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4008 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.6872 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 114.7995 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 98.0318 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 120.1864 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 95.62 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 97.2441 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.1565 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 117.9438 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.1455 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.1442 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 117.9462 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.156 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.6875 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 120.1945 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 95.6165 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 114.8008 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 98.0307 calculate D2E/DX2 analytically ! ! A18 A(10,7,15) 97.2251 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 112.8096 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 109.9034 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 107.9297 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.5889 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5663 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 105.7655 calculate D2E/DX2 analytically ! ! A25 A(7,10,9) 112.8074 calculate D2E/DX2 analytically ! ! A26 A(7,10,13) 107.9344 calculate D2E/DX2 analytically ! ! A27 A(7,10,14) 109.8978 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 109.5685 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 110.5884 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 105.7675 calculate D2E/DX2 analytically ! ! A31 A(9,11,23) 123.0076 calculate D2E/DX2 analytically ! ! A32 A(10,14,23) 123.0001 calculate D2E/DX2 analytically ! ! A33 A(7,15,16) 87.8216 calculate D2E/DX2 analytically ! ! A34 A(7,15,17) 107.7637 calculate D2E/DX2 analytically ! ! A35 A(7,15,19) 102.615 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.8553 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 111.2128 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 109.2069 calculate D2E/DX2 analytically ! ! A39 A(1,17,15) 107.7714 calculate D2E/DX2 analytically ! ! A40 A(1,17,18) 87.8312 calculate D2E/DX2 analytically ! ! A41 A(1,17,20) 102.6171 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 131.8463 calculate D2E/DX2 analytically ! ! A43 A(15,17,20) 109.2064 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 111.211 calculate D2E/DX2 analytically ! ! A45 A(15,19,21) 107.4019 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 107.4003 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6744 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2064 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7391 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.206 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7404 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8984 calculate D2E/DX2 analytically ! ! A53 A(11,23,14) 61.4327 calculate D2E/DX2 analytically ! ! A54 A(11,23,21) 103.815 calculate D2E/DX2 analytically ! ! A55 A(14,23,21) 103.7871 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.7876 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 169.2766 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 154.6452 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -35.2905 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) -103.594 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) 66.4702 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -169.5702 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -45.6527 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 69.2362 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 33.6248 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 157.5422 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -87.5688 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) -67.2198 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) 56.6976 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) 171.5866 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) 179.5975 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) -46.8571 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) 64.3995 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) -58.2765 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) 75.2688 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,20) -173.4745 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,15) 63.1777 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,18) -163.2769 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,20) -52.0203 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -170.1659 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0055 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0027 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 170.1741 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -169.2657 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,10) 35.2752 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,15) -66.4627 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 0.8013 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,10) -154.6578 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) 103.6043 calculate D2E/DX2 analytically ! ! D35 D(5,7,10,9) -33.5966 calculate D2E/DX2 analytically ! ! D36 D(5,7,10,13) 87.6016 calculate D2E/DX2 analytically ! ! D37 D(5,7,10,14) -157.5075 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,9) 169.5739 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,13) -69.2279 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,14) 45.663 calculate D2E/DX2 analytically ! ! D41 D(15,7,10,9) 67.2341 calculate D2E/DX2 analytically ! ! D42 D(15,7,10,13) -171.5677 calculate D2E/DX2 analytically ! ! D43 D(15,7,10,14) -56.6769 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) -75.296 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) 58.2532 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,19) 173.4478 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 46.8292 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) -179.6216 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) -64.4269 calculate D2E/DX2 analytically ! ! D50 D(10,7,15,16) 163.2459 calculate D2E/DX2 analytically ! ! D51 D(10,7,15,17) -63.2049 calculate D2E/DX2 analytically ! ! D52 D(10,7,15,19) 51.9897 calculate D2E/DX2 analytically ! ! D53 D(1,9,10,7) -0.0167 calculate D2E/DX2 analytically ! ! D54 D(1,9,10,13) -120.2818 calculate D2E/DX2 analytically ! ! D55 D(1,9,10,14) 123.5126 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,7) -123.5554 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,13) 116.1796 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,14) -0.0261 calculate D2E/DX2 analytically ! ! D59 D(12,9,10,7) 120.2422 calculate D2E/DX2 analytically ! ! D60 D(12,9,10,13) -0.0228 calculate D2E/DX2 analytically ! ! D61 D(12,9,10,14) -116.2285 calculate D2E/DX2 analytically ! ! D62 D(1,9,11,23) -98.6341 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,23) 26.5664 calculate D2E/DX2 analytically ! ! D64 D(12,9,11,23) 145.1074 calculate D2E/DX2 analytically ! ! D65 D(7,10,14,23) 98.6771 calculate D2E/DX2 analytically ! ! D66 D(9,10,14,23) -26.5162 calculate D2E/DX2 analytically ! ! D67 D(13,10,14,23) -145.0606 calculate D2E/DX2 analytically ! ! D68 D(9,11,23,14) -29.1263 calculate D2E/DX2 analytically ! ! D69 D(9,11,23,21) 69.2426 calculate D2E/DX2 analytically ! ! D70 D(10,14,23,11) 29.1036 calculate D2E/DX2 analytically ! ! D71 D(10,14,23,21) -69.3117 calculate D2E/DX2 analytically ! ! D72 D(7,15,17,1) 0.0132 calculate D2E/DX2 analytically ! ! D73 D(7,15,17,18) -103.5013 calculate D2E/DX2 analytically ! ! D74 D(7,15,17,20) 110.7793 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,1) 103.5111 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0035 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,20) -145.7228 calculate D2E/DX2 analytically ! ! D78 D(19,15,17,1) -110.747 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,18) 145.7384 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,20) 0.0191 calculate D2E/DX2 analytically ! ! D81 D(7,15,19,21) -112.1142 calculate D2E/DX2 analytically ! ! D82 D(16,15,19,21) 155.302 calculate D2E/DX2 analytically ! ! D83 D(17,15,19,21) 2.03 calculate D2E/DX2 analytically ! ! D84 D(1,17,20,21) 112.0933 calculate D2E/DX2 analytically ! ! D85 D(15,17,20,21) -2.0603 calculate D2E/DX2 analytically ! ! D86 D(18,17,20,21) -155.3119 calculate D2E/DX2 analytically ! ! D87 D(15,19,21,20) -3.2298 calculate D2E/DX2 analytically ! ! D88 D(15,19,21,22) -119.452 calculate D2E/DX2 analytically ! ! D89 D(15,19,21,23) 113.8846 calculate D2E/DX2 analytically ! ! D90 D(17,20,21,19) 3.2412 calculate D2E/DX2 analytically ! ! D91 D(17,20,21,22) 119.4637 calculate D2E/DX2 analytically ! ! D92 D(17,20,21,23) -113.8724 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,11) -89.6126 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,14) -26.1451 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,11) 26.1759 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,14) 89.6434 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,11) 148.2819 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,14) -148.2506 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 1.093865 -1.354856 0.101716 2 1 0 0.934331 -2.428758 0.009513 3 6 0 2.023179 -0.703815 -0.702223 4 1 0 2.617686 -1.249368 -1.428110 5 6 0 2.023491 0.702554 -0.702924 6 1 0 2.618217 1.247100 -1.429396 7 6 0 1.094588 1.354841 0.100416 8 1 0 0.935425 2.428685 0.007011 9 6 0 0.703009 -0.769715 1.434870 10 6 0 0.703198 0.771243 1.434068 11 1 0 -0.288411 -1.159280 1.741939 12 1 0 1.421693 -1.141187 2.195057 13 1 0 1.421656 1.143367 2.194138 14 1 0 -0.288281 1.161365 1.740284 15 6 0 -0.628240 0.700024 -0.996639 16 1 0 -0.367968 1.415931 -1.752915 17 6 0 -0.628270 -0.700765 -0.996037 18 1 0 -0.368035 -1.417216 -1.751829 19 8 0 -1.696978 1.165032 -0.198914 20 8 0 -1.697323 -1.165041 -0.198248 21 6 0 -2.361429 0.000252 0.358910 22 1 0 -3.403212 0.000301 0.011459 23 1 0 -2.219040 0.000557 1.447200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089595 0.000000 3 C 1.390610 2.160460 0.000000 4 H 2.161834 2.508267 1.085347 0.000000 5 C 2.396787 3.391010 1.406369 2.165401 0.000000 6 H 3.382030 4.291604 2.165391 2.496468 1.085353 7 C 2.709697 3.788082 2.396784 3.382030 1.390573 8 H 3.788041 4.857444 3.390985 4.291579 2.160422 9 C 1.507467 2.199449 2.512839 3.477457 2.912286 10 C 2.539307 3.510383 2.912368 3.992518 2.512892 11 H 2.153896 2.471431 3.394823 4.301480 3.845604 12 H 2.129601 2.583014 2.991206 3.816994 3.487096 13 H 3.275179 4.215465 3.487523 4.502927 2.991570 14 H 3.305541 4.168853 3.845463 4.928996 3.394711 15 C 2.897337 3.639127 3.014543 3.810818 2.667949 16 H 3.640587 4.425355 3.363757 4.015401 2.707483 17 C 2.144445 2.537482 2.667680 3.320223 3.014474 18 H 2.361497 2.412820 2.707124 3.007906 3.363484 19 O 3.772137 4.458986 4.193504 5.094760 3.782830 20 O 2.813670 2.926730 3.782705 4.487647 4.193694 21 C 3.720420 4.109039 4.565797 5.435676 4.565988 22 H 4.697691 4.971379 5.518228 6.315477 5.518388 23 H 3.823978 4.232288 4.807555 5.763995 4.807796 6 7 8 9 10 6 H 0.000000 7 C 2.161800 0.000000 8 H 2.508226 1.089586 0.000000 9 C 3.992441 2.539260 3.510351 0.000000 10 C 3.477523 1.507448 2.199440 1.540958 0.000000 11 H 4.929150 3.305766 4.169082 1.108587 2.192029 12 H 4.502471 3.274855 4.215209 1.110127 2.180075 13 H 3.817397 2.129640 2.583019 2.180097 1.110119 14 H 4.301390 2.153817 2.471395 2.192032 1.108600 15 C 3.320550 2.144866 2.537840 3.137609 2.772388 16 H 3.008400 2.361702 2.412850 4.010737 3.423431 17 C 3.810729 2.897579 3.639327 2.772430 3.137678 18 H 4.015002 3.640656 4.425323 3.423659 4.010839 19 O 4.487954 2.813977 2.927246 3.488902 2.929598 20 O 5.094903 3.772767 4.459637 2.930009 3.489434 21 C 5.435949 3.720992 4.109789 3.337861 3.338013 22 H 6.315709 4.698180 4.972006 4.413624 4.413703 23 H 5.764350 3.824662 4.233273 3.021894 3.022185 11 12 13 14 15 11 H 0.000000 12 H 1.769209 0.000000 13 H 2.903618 2.284554 0.000000 14 H 2.320646 2.903890 1.769235 0.000000 15 C 3.327507 4.216540 3.818335 2.796275 0.000000 16 H 4.341894 5.032715 4.342381 3.503369 1.073414 17 C 2.796829 3.818298 4.216662 3.327247 1.400789 18 H 3.504181 4.342491 5.032915 4.341693 2.262902 19 O 3.339670 4.558054 3.931036 2.396858 1.412373 20 O 2.397789 3.931506 4.558540 3.339981 2.293215 21 C 2.748579 4.357331 4.357351 2.748512 2.308926 22 H 3.747156 5.417638 5.417568 3.746959 3.034196 23 H 2.271436 3.888162 3.888264 2.271828 2.998708 16 17 18 19 20 16 H 0.000000 17 C 2.262968 0.000000 18 H 2.833147 1.073427 0.000000 19 O 2.060130 2.293194 3.293272 0.000000 20 O 3.293264 1.412407 2.060149 2.330073 0.000000 21 C 3.230764 2.308928 3.230798 1.452369 1.452367 22 H 3.785463 3.034278 3.785609 2.076557 2.076549 23 H 3.958597 2.998634 3.958546 2.082845 2.082860 21 22 23 21 C 0.000000 22 H 1.098196 0.000000 23 H 1.097565 1.861079 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 -1.093865 1.354856 0.101716 2 1 0 -0.934331 2.428758 0.009513 3 6 0 -2.023179 0.703815 -0.702223 4 1 0 -2.617686 1.249369 -1.428110 5 6 0 -2.023491 -0.702554 -0.702924 6 1 0 -2.618217 -1.247099 -1.429396 7 6 0 -1.094588 -1.354841 0.100416 8 1 0 -0.935426 -2.428685 0.007011 9 6 0 -0.703009 0.769715 1.434870 10 6 0 -0.703198 -0.771243 1.434068 11 1 0 0.288411 1.159280 1.741939 12 1 0 -1.421693 1.141187 2.195057 13 1 0 -1.421656 -1.143367 2.194138 14 1 0 0.288281 -1.161365 1.740284 15 6 0 0.628240 -0.700024 -0.996639 16 1 0 0.367968 -1.415931 -1.752915 17 6 0 0.628270 0.700765 -0.996037 18 1 0 0.368035 1.417216 -1.751829 19 8 0 1.696978 -1.165032 -0.198914 20 8 0 1.697323 1.165041 -0.198248 21 6 0 2.361429 -0.000252 0.358910 22 1 0 3.403212 -0.000302 0.011459 23 1 0 2.219040 -0.000557 1.447200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999755 1.0978480 1.0232278 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 660.4946402694 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= 8.06D-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=164758057. 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) = -500.481833077 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0094 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= 1.26D-01 1.83D-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= 1.03D-02 3.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.84D-05 1.76D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.74D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-10 2.45D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.92D-13 5.87D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 389 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 -- -19.17043 -19.17042 -10.29325 -10.24122 -10.24070 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18050 -10.18031 -10.16678 Alpha occ. eigenvalues -- -10.16627 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64132 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51144 -0.49356 -0.47094 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38586 -0.37218 -0.35578 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31364 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18386 Alpha virt. eigenvalues -- 0.00070 0.01777 0.08054 0.10705 0.11394 Alpha virt. eigenvalues -- 0.12100 0.12597 0.13278 0.14450 0.14640 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17584 0.19159 0.19228 Alpha virt. eigenvalues -- 0.20307 0.22874 0.23539 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30956 0.31390 0.32791 0.35852 0.43749 Alpha virt. eigenvalues -- 0.47155 0.47596 0.49324 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54443 0.55283 0.56181 0.57468 Alpha virt. eigenvalues -- 0.60550 0.61901 0.63678 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72263 0.74508 0.77134 Alpha virt. eigenvalues -- 0.77857 0.80107 0.80766 0.81614 0.83406 Alpha virt. eigenvalues -- 0.85085 0.85168 0.85700 0.88178 0.88270 Alpha virt. eigenvalues -- 0.88865 0.89393 0.89601 0.91398 0.92473 Alpha virt. eigenvalues -- 0.94192 0.95262 1.00790 1.01488 1.02677 Alpha virt. eigenvalues -- 1.03801 1.09771 1.09868 1.12962 1.18744 Alpha virt. eigenvalues -- 1.18868 1.22328 1.23681 1.28180 1.29237 Alpha virt. eigenvalues -- 1.37844 1.37952 1.42828 1.44443 1.45112 Alpha virt. eigenvalues -- 1.48260 1.50277 1.51875 1.53107 1.62205 Alpha virt. eigenvalues -- 1.64701 1.66560 1.71381 1.73663 1.77200 Alpha virt. eigenvalues -- 1.77560 1.79562 1.85595 1.86283 1.89943 Alpha virt. eigenvalues -- 1.91557 1.93144 1.96923 1.98779 1.99393 Alpha virt. eigenvalues -- 2.00532 2.02761 2.03243 2.05743 2.10424 Alpha virt. eigenvalues -- 2.12864 2.15867 2.16388 2.21798 2.24011 Alpha virt. eigenvalues -- 2.25822 2.27018 2.30441 2.31425 2.32077 Alpha virt. eigenvalues -- 2.38543 2.40987 2.41152 2.44510 2.45770 Alpha virt. eigenvalues -- 2.48417 2.52549 2.54761 2.59565 2.62926 Alpha virt. eigenvalues -- 2.67333 2.69129 2.69859 2.70413 2.73703 Alpha virt. eigenvalues -- 2.75657 2.83406 2.84923 2.85993 2.94544 Alpha virt. eigenvalues -- 3.11859 3.14247 4.01459 4.14542 4.14964 Alpha virt. eigenvalues -- 4.25174 4.27632 4.37381 4.41240 4.46798 Alpha virt. eigenvalues -- 4.51206 4.67788 4.94101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029717 0.363141 0.511435 -0.053720 -0.044472 0.006256 2 H 0.363141 0.610279 -0.041432 -0.007466 0.007152 -0.000136 3 C 0.511435 -0.041432 4.926783 0.368706 0.551087 -0.050680 4 H -0.053720 -0.007466 0.368706 0.622254 -0.050672 -0.007452 5 C -0.044472 0.007152 0.551087 -0.050672 4.926571 0.368705 6 H 0.006256 -0.000136 -0.050680 -0.007452 0.368705 0.622261 7 C -0.023865 0.000206 -0.044481 0.006255 0.511536 -0.053720 8 H 0.000206 -0.000004 0.007152 -0.000136 -0.041435 -0.007467 9 C 0.375289 -0.050003 -0.021553 0.005457 -0.030726 -0.000188 10 C -0.035355 0.005443 -0.030726 -0.000187 -0.021562 0.005457 11 H -0.034005 -0.000702 0.003917 -0.000192 0.000943 0.000016 12 H -0.038343 -0.000810 -0.006114 -0.000043 0.002114 0.000006 13 H 0.002051 -0.000125 0.002111 0.000006 -0.006106 -0.000043 14 H 0.001750 -0.000175 0.000944 0.000016 0.003915 -0.000192 15 C -0.011946 0.001870 -0.033020 -0.000002 -0.034433 0.001182 16 H 0.001795 -0.000049 0.002521 0.000003 -0.006348 0.000552 17 C 0.159049 -0.014272 -0.034506 0.001181 -0.033001 -0.000001 18 H -0.031326 -0.001372 -0.006347 0.000554 0.002519 0.000003 19 O -0.000633 -0.000023 0.000994 0.000002 0.001070 -0.000032 20 O -0.021078 0.001400 0.001073 -0.000032 0.000993 0.000002 21 C 0.000314 -0.000094 -0.000147 0.000000 -0.000147 0.000000 22 H -0.000132 0.000001 0.000013 0.000000 0.000013 0.000000 23 H 0.000907 0.000011 -0.000070 0.000000 -0.000069 0.000000 7 8 9 10 11 12 1 C -0.023865 0.000206 0.375289 -0.035355 -0.034005 -0.038343 2 H 0.000206 -0.000004 -0.050003 0.005443 -0.000702 -0.000810 3 C -0.044481 0.007152 -0.021553 -0.030726 0.003917 -0.006114 4 H 0.006255 -0.000136 0.005457 -0.000187 -0.000192 -0.000043 5 C 0.511536 -0.041435 -0.030726 -0.021562 0.000943 0.002114 6 H -0.053720 -0.007467 -0.000188 0.005457 0.000016 0.000006 7 C 5.029623 0.363142 -0.035366 0.375311 0.001753 0.002047 8 H 0.363142 0.610288 0.005444 -0.050009 -0.000175 -0.000125 9 C -0.035366 0.005444 5.061499 0.339174 0.352022 0.372523 10 C 0.375311 -0.050009 0.339174 5.061529 -0.030482 -0.032917 11 H 0.001753 -0.000175 0.352022 -0.030482 0.608699 -0.040770 12 H 0.002047 -0.000125 0.372523 -0.032917 -0.040770 0.604310 13 H -0.038341 -0.000810 -0.032919 0.372523 0.004661 -0.013179 14 H -0.034009 -0.000701 -0.030475 0.352010 -0.014023 0.004663 15 C 0.158984 -0.014260 -0.018634 -0.009636 0.001398 0.000377 16 H -0.031294 -0.001369 0.000292 0.001365 -0.000069 0.000006 17 C -0.011943 0.001867 -0.009653 -0.018622 -0.012445 0.002673 18 H 0.001795 -0.000048 0.001369 0.000292 0.000686 -0.000098 19 O -0.021062 0.001398 0.001091 -0.007200 -0.000047 -0.000035 20 O -0.000629 -0.000023 -0.007172 0.001085 0.016355 0.000097 21 C 0.000317 -0.000093 -0.000416 -0.000418 -0.000779 -0.000022 22 H -0.000132 0.000001 0.000098 0.000097 0.000316 -0.000002 23 H 0.000906 0.000011 0.000555 0.000560 -0.001632 0.000046 13 14 15 16 17 18 1 C 0.002051 0.001750 -0.011946 0.001795 0.159049 -0.031326 2 H -0.000125 -0.000175 0.001870 -0.000049 -0.014272 -0.001372 3 C 0.002111 0.000944 -0.033020 0.002521 -0.034506 -0.006347 4 H 0.000006 0.000016 -0.000002 0.000003 0.001181 0.000554 5 C -0.006106 0.003915 -0.034433 -0.006348 -0.033001 0.002519 6 H -0.000043 -0.000192 0.001182 0.000552 -0.000001 0.000003 7 C -0.038341 -0.034009 0.158984 -0.031294 -0.011943 0.001795 8 H -0.000810 -0.000701 -0.014260 -0.001369 0.001867 -0.000048 9 C -0.032919 -0.030475 -0.018634 0.000292 -0.009653 0.001369 10 C 0.372523 0.352010 -0.009636 0.001365 -0.018622 0.000292 11 H 0.004661 -0.014023 0.001398 -0.000069 -0.012445 0.000686 12 H -0.013179 0.004663 0.000377 0.000006 0.002673 -0.000098 13 H 0.604310 -0.040769 0.002672 -0.000098 0.000377 0.000006 14 H -0.040769 0.608666 -0.012469 0.000687 0.001399 -0.000069 15 C 0.002672 -0.012469 4.956549 0.382452 0.453081 -0.039916 16 H -0.000098 0.000687 0.382452 0.551224 -0.039916 -0.001041 17 C 0.000377 0.001399 0.453081 -0.039916 4.956531 0.382445 18 H 0.000006 -0.000069 -0.039916 -0.001041 0.382445 0.551264 19 O 0.000098 0.016386 0.209149 -0.037953 -0.032249 0.002416 20 O -0.000035 -0.000046 -0.032242 0.002414 0.209138 -0.037952 21 C -0.000022 -0.000782 -0.052130 0.005571 -0.052122 0.005571 22 H -0.000002 0.000316 0.003051 0.000111 0.003056 0.000111 23 H 0.000046 -0.001634 0.005202 -0.000368 0.005194 -0.000368 19 20 21 22 23 1 C -0.000633 -0.021078 0.000314 -0.000132 0.000907 2 H -0.000023 0.001400 -0.000094 0.000001 0.000011 3 C 0.000994 0.001073 -0.000147 0.000013 -0.000070 4 H 0.000002 -0.000032 0.000000 0.000000 0.000000 5 C 0.001070 0.000993 -0.000147 0.000013 -0.000069 6 H -0.000032 0.000002 0.000000 0.000000 0.000000 7 C -0.021062 -0.000629 0.000317 -0.000132 0.000906 8 H 0.001398 -0.000023 -0.000093 0.000001 0.000011 9 C 0.001091 -0.007172 -0.000416 0.000098 0.000555 10 C -0.007200 0.001085 -0.000418 0.000097 0.000560 11 H -0.000047 0.016355 -0.000779 0.000316 -0.001632 12 H -0.000035 0.000097 -0.000022 -0.000002 0.000046 13 H 0.000098 -0.000035 -0.000022 -0.000002 0.000046 14 H 0.016386 -0.000046 -0.000782 0.000316 -0.001634 15 C 0.209149 -0.032242 -0.052130 0.003051 0.005202 16 H -0.037953 0.002414 0.005571 0.000111 -0.000368 17 C -0.032249 0.209138 -0.052122 0.003056 0.005194 18 H 0.002416 -0.037952 0.005571 0.000111 -0.000368 19 O 8.238498 -0.040232 0.246424 -0.037538 -0.047716 20 O -0.040232 8.238533 0.246441 -0.037544 -0.047713 21 C 0.246424 0.246441 4.680533 0.364811 0.357249 22 H -0.037538 -0.037544 0.364811 0.610446 -0.062048 23 H -0.047716 -0.047713 0.357249 -0.062048 0.641420 Mulliken charges: 1 1 C -0.157035 2 H 0.127159 3 C -0.107662 4 H 0.115469 5 C -0.107648 6 H 0.115471 7 C -0.157033 8 H 0.127147 9 C -0.277709 10 C -0.277731 11 H 0.144553 12 H 0.143596 13 H 0.143589 14 H 0.144591 15 C 0.082720 16 H 0.169510 17 C 0.082739 18 H 0.169505 19 O -0.492806 20 O -0.492833 21 C 0.199939 22 H 0.154957 23 H 0.149510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029876 3 C 0.007807 5 C 0.007824 7 C -0.029885 9 C 0.010440 10 C 0.010449 15 C 0.252230 17 C 0.252245 19 O -0.492806 20 O -0.492833 21 C 0.504406 APT charges: 1 1 C -0.593031 2 H 0.460242 3 C -0.484326 4 H 0.584543 5 C -0.484254 6 H 0.584554 7 C -0.593031 8 H 0.460252 9 C -0.861204 10 C -0.861123 11 H 0.334931 12 H 0.546159 13 H 0.546192 14 H 0.334851 15 C -0.365249 16 H 0.518014 17 C -0.365153 18 H 0.517976 19 O -0.345474 20 O -0.345522 21 C -0.539905 22 H 0.630451 23 H 0.320106 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.132789 3 C 0.100217 5 C 0.100300 7 C -0.132778 9 C 0.019885 10 C 0.019920 15 C 0.152766 17 C 0.152823 19 O -0.345474 20 O -0.345522 21 C 0.410652 Electronic spatial extent (au): = 1390.8217 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3106 Y= -0.0001 Z= -0.2102 Tot= 0.3751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8578 YY= -66.1582 ZZ= -61.7268 XY= -0.0016 XZ= 2.5997 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2769 YY= -1.5773 ZZ= 2.8541 XY= -0.0016 XZ= 2.5997 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8803 YYY= 0.0065 ZZZ= -2.9479 XYY= -5.2685 XXY= -0.0065 XXZ= 1.4947 XZZ= 3.9417 YZZ= -0.0034 YYZ= -5.0898 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5736 YYYY= -454.7212 ZZZZ= -407.1584 XXXY= -0.0167 XXXZ= 19.5221 YYYX= -0.0009 YYYZ= -0.0012 ZZZX= -0.3673 ZZZY= 0.0114 XXYY= -253.5434 XXZZ= -216.4207 YYZZ= -137.9533 XXYZ= -0.0083 YYXZ= 3.5003 ZZXY= 0.0032 N-N= 6.604946402694D+02 E-N=-2.486043799394D+03 KE= 4.958097464468D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.502 -0.007 175.156 1.202 0.016 128.431 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 -0.019774606 0.001080321 -0.006996054 2 1 0.004464681 -0.000247142 0.000197570 3 6 0.018797637 0.018680026 0.000419376 4 1 -0.000357688 -0.000825537 -0.002244511 5 6 0.018792501 -0.018701437 0.000422171 6 1 -0.000357676 0.000823330 -0.002241285 7 6 -0.019792926 -0.001067855 -0.006983632 8 1 0.004466417 0.000252286 0.000199217 9 6 -0.000895529 -0.008978233 0.012525485 10 6 -0.000910840 0.008991056 0.012506380 11 1 0.008481132 0.000236177 -0.003085383 12 1 -0.004646956 0.001706873 -0.004550085 13 1 -0.004642412 -0.001711146 -0.004546761 14 1 0.008491926 -0.000243842 -0.003077390 15 6 -0.001376017 0.021230582 0.022357857 16 1 -0.003585442 -0.005360882 -0.009557486 17 6 -0.001385294 -0.021219636 0.022364820 18 1 -0.003593397 0.005357517 -0.009558273 19 8 -0.007556183 -0.017446523 -0.001537545 20 8 -0.007538360 0.017453924 -0.001536962 21 6 0.021050019 -0.000014116 -0.021540462 22 1 -0.000681971 0.000002097 0.008314222 23 1 -0.007449016 0.000002160 -0.001851268 ------------------------------------------------------------------- Cartesian Forces: Max 0.022364820 RMS 0.010075144 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015352026 RMS 0.003646730 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 --- -0.04347 0.00052 0.00056 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01493 0.01590 Eigenvalues --- 0.01863 0.01977 0.02292 0.02366 0.02510 Eigenvalues --- 0.02912 0.03108 0.03317 0.03321 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05785 0.06217 0.06466 Eigenvalues --- 0.08244 0.08439 0.08849 0.09480 0.11214 Eigenvalues --- 0.11795 0.12189 0.12734 0.15493 0.16235 Eigenvalues --- 0.16925 0.18889 0.23095 0.23913 0.25539 Eigenvalues --- 0.26081 0.27579 0.28274 0.29852 0.30387 Eigenvalues --- 0.31020 0.32081 0.33257 0.33972 0.35161 Eigenvalues --- 0.35181 0.36042 0.36145 0.38804 0.38928 Eigenvalues --- 0.40731 0.41000 0.43353 Eigenvectors required to have negative eigenvalues: R4 R11 D77 D79 D82 1 0.55213 0.55195 -0.18650 0.18647 0.13883 D86 R20 D73 D75 D3 1 -0.13883 -0.13838 0.11764 -0.11763 0.11476 RFO step: Lambda0=4.412489012D-03 Lambda=-1.42412946D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.03193596 RMS(Int)= 0.00050479 Iteration 2 RMS(Cart)= 0.00052660 RMS(Int)= 0.00021470 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05904 -0.00043 0.00000 -0.00088 -0.00088 2.05816 R2 2.62787 0.01534 0.00000 -0.00353 -0.00377 2.62410 R3 2.84870 0.00303 0.00000 0.00831 0.00844 2.85714 R4 4.05241 0.00083 0.00000 0.17509 0.17526 4.22767 R5 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R6 2.65765 -0.01366 0.00000 -0.00170 -0.00223 2.65543 R7 2.05102 0.00172 0.00000 0.00359 0.00359 2.05461 R8 2.62780 0.01535 0.00000 -0.00349 -0.00374 2.62407 R9 2.05902 -0.00042 0.00000 -0.00086 -0.00086 2.05816 R10 2.84866 0.00303 0.00000 0.00831 0.00844 2.85710 R11 4.05321 0.00083 0.00000 0.17501 0.17518 4.22839 R12 2.91199 0.00339 0.00000 0.02078 0.02070 2.93269 R13 2.09493 -0.00748 0.00000 -0.01618 -0.01603 2.07890 R14 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08326 R15 2.09782 -0.00669 0.00000 -0.01456 -0.01456 2.08326 R16 2.09495 -0.00749 0.00000 -0.01619 -0.01604 2.07891 R17 4.29239 0.00203 0.00000 0.05767 0.05773 4.35012 R18 4.29313 0.00203 0.00000 0.05765 0.05771 4.35085 R19 2.02846 0.00229 0.00000 0.00380 0.00380 2.03226 R20 2.64711 0.00406 0.00000 -0.01751 -0.01697 2.63014 R21 2.66900 -0.00857 0.00000 -0.02612 -0.02631 2.64268 R22 2.02848 0.00228 0.00000 0.00378 0.00378 2.03227 R23 2.66906 -0.00857 0.00000 -0.02614 -0.02634 2.64272 R24 2.74458 -0.01321 0.00000 -0.03748 -0.03753 2.70705 R25 2.74458 -0.01322 0.00000 -0.03750 -0.03755 2.70703 R26 2.07529 -0.00198 0.00000 0.00039 0.00039 2.07568 R27 2.07410 -0.00234 0.00000 -0.00115 -0.00142 2.07268 A1 2.10639 -0.00135 0.00000 -0.01240 -0.01282 2.09357 A2 2.00363 0.00024 0.00000 0.01008 0.01003 2.01366 A3 1.71098 0.00003 0.00000 0.00498 0.00549 1.71646 A4 2.09765 -0.00051 0.00000 0.00061 0.00112 2.09877 A5 1.66888 0.00670 0.00000 0.03139 0.03116 1.70004 A6 1.69723 -0.00310 0.00000 -0.03400 -0.03406 1.66317 A7 2.11458 -0.00009 0.00000 -0.00850 -0.00858 2.10600 A8 2.05851 -0.00022 0.00000 0.00587 0.00563 2.06414 A9 2.09694 -0.00005 0.00000 -0.00218 -0.00233 2.09460 A10 2.09691 -0.00005 0.00000 -0.00217 -0.00232 2.09459 A11 2.05855 -0.00022 0.00000 0.00587 0.00564 2.06419 A12 2.11457 -0.00009 0.00000 -0.00851 -0.00860 2.10597 A13 2.10639 -0.00134 0.00000 -0.01240 -0.01282 2.09357 A14 2.09779 -0.00051 0.00000 0.00059 0.00110 2.09889 A15 1.66882 0.00670 0.00000 0.03139 0.03116 1.69998 A16 2.00365 0.00024 0.00000 0.01008 0.01003 2.01368 A17 1.71096 0.00004 0.00000 0.00503 0.00553 1.71649 A18 1.69690 -0.00310 0.00000 -0.03397 -0.03404 1.66286 A19 1.96890 -0.00115 0.00000 -0.00095 -0.00131 1.96759 A20 1.91818 -0.00015 0.00000 0.00341 0.00380 1.92198 A21 1.88373 0.00037 0.00000 -0.00510 -0.00514 1.87859 A22 1.93014 0.00092 0.00000 0.00723 0.00704 1.93718 A23 1.91229 0.00040 0.00000 -0.00330 -0.00302 1.90927 A24 1.84596 -0.00035 0.00000 -0.00170 -0.00183 1.84413 A25 1.96886 -0.00115 0.00000 -0.00095 -0.00131 1.96755 A26 1.88381 0.00037 0.00000 -0.00510 -0.00514 1.87867 A27 1.91808 -0.00015 0.00000 0.00343 0.00381 1.92189 A28 1.91233 0.00039 0.00000 -0.00332 -0.00304 1.90930 A29 1.93013 0.00093 0.00000 0.00725 0.00706 1.93719 A30 1.84599 -0.00035 0.00000 -0.00172 -0.00184 1.84415 A31 2.14689 -0.00066 0.00000 0.00471 0.00485 2.15174 A32 2.14676 -0.00066 0.00000 0.00469 0.00483 2.15159 A33 1.53278 0.00303 0.00000 0.00502 0.00436 1.53713 A34 1.88083 -0.00063 0.00000 -0.00868 -0.00862 1.87221 A35 1.79097 0.00539 0.00000 0.02002 0.01987 1.81084 A36 2.30131 -0.00510 0.00000 -0.03766 -0.03745 2.26386 A37 1.94103 0.00391 0.00000 0.03389 0.03379 1.97482 A38 1.90602 -0.00242 0.00000 -0.00156 -0.00171 1.90431 A39 1.88096 -0.00063 0.00000 -0.00870 -0.00865 1.87232 A40 1.53294 0.00303 0.00000 0.00502 0.00436 1.53730 A41 1.79101 0.00539 0.00000 0.01997 0.01982 1.81082 A42 2.30115 -0.00510 0.00000 -0.03763 -0.03742 2.26373 A43 1.90601 -0.00242 0.00000 -0.00156 -0.00171 1.90430 A44 1.94100 0.00391 0.00000 0.03389 0.03379 1.97479 A45 1.87452 0.00011 0.00000 -0.00451 -0.00451 1.87000 A46 1.87449 0.00012 0.00000 -0.00450 -0.00450 1.86999 A47 1.86182 0.00452 0.00000 0.01074 0.01080 1.87262 A48 1.88856 0.00115 0.00000 0.01768 0.01732 1.90588 A49 1.89785 -0.00031 0.00000 0.00783 0.00759 1.90544 A50 1.88855 0.00115 0.00000 0.01769 0.01733 1.90588 A51 1.89788 -0.00031 0.00000 0.00780 0.00757 1.90544 A52 2.02281 -0.00536 0.00000 -0.05675 -0.05655 1.96626 A53 1.07220 -0.00009 0.00000 -0.00572 -0.00591 1.06629 A54 1.81191 -0.00010 0.00000 -0.00101 -0.00102 1.81089 A55 1.81143 -0.00010 0.00000 -0.00096 -0.00098 1.81044 D1 -0.01375 0.00297 0.00000 0.04315 0.04302 0.02927 D2 2.95443 0.00061 0.00000 0.01157 0.01128 2.96571 D3 2.69907 -0.00133 0.00000 0.04097 0.04096 2.74003 D4 -0.61594 -0.00369 0.00000 0.00940 0.00921 -0.60672 D5 -1.80806 -0.00098 0.00000 0.02036 0.02022 -1.78784 D6 1.16012 -0.00334 0.00000 -0.01122 -0.01153 1.14860 D7 -2.95956 -0.00120 0.00000 -0.01834 -0.01819 -2.97775 D8 -0.79679 -0.00093 0.00000 -0.00705 -0.00707 -0.80387 D9 1.20840 -0.00122 0.00000 -0.01008 -0.01008 1.19832 D10 0.58686 0.00323 0.00000 -0.01115 -0.01097 0.57589 D11 2.74963 0.00349 0.00000 0.00013 0.00015 2.74978 D12 -1.52836 0.00320 0.00000 -0.00290 -0.00286 -1.53123 D13 -1.17321 -0.00265 0.00000 -0.02743 -0.02700 -1.20021 D14 0.98956 -0.00239 0.00000 -0.01614 -0.01588 0.97368 D15 2.99475 -0.00268 0.00000 -0.01917 -0.01889 2.97586 D16 3.13457 0.00234 0.00000 0.02202 0.02171 -3.12690 D17 -0.81781 -0.00210 0.00000 -0.01877 -0.01889 -0.83671 D18 1.12398 0.00283 0.00000 0.01806 0.01805 1.14204 D19 -1.01712 0.00249 0.00000 0.01744 0.01719 -0.99993 D20 1.31369 -0.00195 0.00000 -0.02335 -0.02342 1.29027 D21 -3.02770 0.00299 0.00000 0.01347 0.01353 -3.01417 D22 1.10266 0.00276 0.00000 0.01807 0.01768 1.12033 D23 -2.84972 -0.00168 0.00000 -0.02272 -0.02293 -2.87265 D24 -0.90793 0.00326 0.00000 0.01410 0.01401 -0.89391 D25 -2.96996 0.00234 0.00000 0.03189 0.03216 -2.93780 D26 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D27 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00002 D28 2.97010 -0.00234 0.00000 -0.03193 -0.03220 2.93790 D29 -2.95424 -0.00061 0.00000 -0.01161 -0.01132 -2.96556 D30 0.61567 0.00369 0.00000 -0.00937 -0.00919 0.60648 D31 -1.15999 0.00334 0.00000 0.01123 0.01153 -1.14846 D32 0.01399 -0.00297 0.00000 -0.04319 -0.04306 -0.02907 D33 -2.69929 0.00133 0.00000 -0.04094 -0.04092 -2.74021 D34 1.80824 0.00098 0.00000 -0.02035 -0.02020 1.78803 D35 -0.58637 -0.00322 0.00000 0.01114 0.01095 -0.57542 D36 1.52894 -0.00320 0.00000 0.00286 0.00283 1.53176 D37 -2.74902 -0.00349 0.00000 -0.00018 -0.00019 -2.74922 D38 2.95962 0.00120 0.00000 0.01839 0.01824 2.97786 D39 -1.20826 0.00122 0.00000 0.01011 0.01011 -1.19814 D40 0.79697 0.00093 0.00000 0.00707 0.00709 0.80406 D41 1.17346 0.00265 0.00000 0.02742 0.02699 1.20045 D42 -2.99442 0.00268 0.00000 0.01914 0.01886 -2.97556 D43 -0.98920 0.00239 0.00000 0.01610 0.01584 -0.97335 D44 -1.31416 0.00195 0.00000 0.02338 0.02345 -1.29072 D45 1.01671 -0.00249 0.00000 -0.01744 -0.01719 0.99952 D46 3.02724 -0.00299 0.00000 -0.01344 -0.01350 3.01374 D47 0.81732 0.00210 0.00000 0.01880 0.01892 0.83625 D48 -3.13499 -0.00234 0.00000 -0.02202 -0.02171 3.12649 D49 -1.12446 -0.00283 0.00000 -0.01803 -0.01802 -1.14248 D50 2.84918 0.00168 0.00000 0.02277 0.02298 2.87216 D51 -1.10313 -0.00276 0.00000 -0.01805 -0.01765 -1.12079 D52 0.90739 -0.00326 0.00000 -0.01405 -0.01396 0.89343 D53 -0.00029 0.00000 0.00000 0.00001 0.00001 -0.00028 D54 -2.09931 0.00001 0.00000 0.00941 0.00946 -2.08986 D55 2.15570 -0.00033 0.00000 0.00926 0.00941 2.16511 D56 -2.15645 0.00033 0.00000 -0.00921 -0.00936 -2.16581 D57 2.02772 0.00034 0.00000 0.00019 0.00008 2.02780 D58 -0.00046 0.00000 0.00000 0.00004 0.00004 -0.00042 D59 2.09862 -0.00001 0.00000 -0.00938 -0.00942 2.08920 D60 -0.00040 0.00000 0.00000 0.00002 0.00002 -0.00038 D61 -2.02857 -0.00034 0.00000 -0.00013 -0.00003 -2.02860 D62 -1.72149 0.00040 0.00000 -0.02540 -0.02542 -1.74691 D63 0.46367 -0.00052 0.00000 -0.01905 -0.01930 0.44437 D64 2.53260 0.00023 0.00000 -0.02017 -0.02027 2.51234 D65 1.72224 -0.00040 0.00000 0.02534 0.02537 1.74761 D66 -0.46279 0.00052 0.00000 0.01898 0.01924 -0.44356 D67 -2.53179 -0.00023 0.00000 0.02012 0.02021 -2.51157 D68 -0.50835 0.00079 0.00000 0.02368 0.02381 -0.48454 D69 1.20851 0.00071 0.00000 0.02212 0.02222 1.23073 D70 0.50795 -0.00079 0.00000 -0.02365 -0.02379 0.48417 D71 -1.20972 -0.00071 0.00000 -0.02203 -0.02213 -1.23185 D72 0.00023 0.00000 0.00000 -0.00002 -0.00002 0.00021 D73 -1.80644 -0.00098 0.00000 0.02189 0.02158 -1.78486 D74 1.93346 0.00478 0.00000 0.01812 0.01787 1.95133 D75 1.80661 0.00097 0.00000 -0.02191 -0.02160 1.78501 D76 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D77 -2.54334 0.00576 0.00000 -0.00377 -0.00371 -2.54706 D78 -1.93290 -0.00479 0.00000 -0.01823 -0.01798 -1.95088 D79 2.54362 -0.00576 0.00000 0.00368 0.00362 2.54723 D80 0.00033 0.00000 0.00000 -0.00009 -0.00009 0.00024 D81 -1.95676 -0.00008 0.00000 0.01355 0.01352 -1.94324 D82 2.71053 -0.00650 0.00000 -0.00814 -0.00839 2.70214 D83 0.03543 0.00082 0.00000 0.01275 0.01267 0.04810 D84 1.95640 0.00009 0.00000 -0.01346 -0.01343 1.94297 D85 -0.03596 -0.00082 0.00000 -0.01261 -0.01252 -0.04848 D86 -2.71070 0.00651 0.00000 0.00822 0.00847 -2.70224 D87 -0.05637 -0.00152 0.00000 -0.02054 -0.02058 -0.07695 D88 -2.08483 -0.00575 0.00000 -0.05542 -0.05574 -2.14057 D89 1.98766 0.00037 0.00000 -0.00166 -0.00175 1.98591 D90 0.05657 0.00152 0.00000 0.02049 0.02053 0.07710 D91 2.08503 0.00575 0.00000 0.05536 0.05568 2.14071 D92 -1.98745 -0.00037 0.00000 0.00159 0.00168 -1.98577 D93 -1.56403 -0.00246 0.00000 -0.00751 -0.00746 -1.57149 D94 -0.45632 -0.00258 0.00000 -0.01376 -0.01391 -0.47023 D95 0.45686 0.00257 0.00000 0.01368 0.01383 0.47068 D96 1.56457 0.00245 0.00000 0.00742 0.00738 1.57195 D97 2.58801 0.00006 0.00000 0.00309 0.00318 2.59119 D98 -2.58746 -0.00006 0.00000 -0.00317 -0.00327 -2.59073 Item Value Threshold Converged? Maximum Force 0.015352 0.000450 NO RMS Force 0.003647 0.000300 NO Maximum Displacement 0.121704 0.001800 NO RMS Displacement 0.031939 0.001200 NO Predicted change in Energy=-4.941287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134883 -1.360242 0.108433 2 1 0 0.998729 -2.436101 0.007441 3 6 0 2.072336 -0.703226 -0.677545 4 1 0 2.656430 -1.247540 -1.415560 5 6 0 2.072644 0.701965 -0.678241 6 1 0 2.656966 1.245279 -1.416817 7 6 0 1.135575 1.360219 0.107127 8 1 0 0.999828 2.436013 0.004949 9 6 0 0.709835 -0.775196 1.436210 10 6 0 0.710014 0.776718 1.435401 11 1 0 -0.275887 -1.169039 1.725130 12 1 0 1.412742 -1.140936 2.202681 13 1 0 1.412711 1.143118 2.201747 14 1 0 -0.275737 1.171104 1.723497 15 6 0 -0.689502 0.695544 -1.003734 16 1 0 -0.419138 1.382286 -1.785925 17 6 0 -0.689544 -0.696267 -1.003146 18 1 0 -0.419244 -1.383591 -1.784858 19 8 0 -1.746509 1.153710 -0.210969 20 8 0 -1.746790 -1.153697 -0.210238 21 6 0 -2.384255 0.000255 0.350193 22 1 0 -3.445367 0.000294 0.066416 23 1 0 -2.237569 0.000581 1.437153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089132 0.000000 3 C 1.388614 2.150509 0.000000 4 H 2.156470 2.487083 1.087249 0.000000 5 C 2.398114 3.386873 1.405191 2.164490 0.000000 6 H 3.381104 4.281450 2.164483 2.492819 1.087252 7 C 2.720461 3.800092 2.398131 3.381121 1.388596 8 H 3.800066 4.872115 3.386871 4.281441 2.150490 9 C 1.511932 2.209852 2.515860 3.484959 2.917217 10 C 2.551070 3.527695 2.917310 4.001767 2.515915 11 H 2.154192 2.486070 3.391752 4.297509 3.846095 12 H 2.123952 2.582234 2.987031 3.827504 3.483025 13 H 3.275052 4.218668 3.483448 4.510764 2.987383 14 H 3.317528 4.192974 3.845980 4.929617 3.391656 15 C 2.965055 3.698621 3.112989 3.891071 2.781265 16 H 3.677640 4.450459 3.432974 4.063530 2.810476 17 C 2.237187 2.626514 2.781015 3.416069 3.112925 18 H 2.449573 2.516101 2.810161 3.100751 3.432732 19 O 3.837238 4.524464 4.271941 5.157801 3.874060 20 O 2.906588 3.038062 3.873890 4.566175 4.272071 21 C 3.780706 4.183048 4.627346 5.484832 4.627529 22 H 4.778233 5.068480 5.611903 6.401973 5.612067 23 H 3.871792 4.295942 4.852069 5.800604 4.852295 6 7 8 9 10 6 H 0.000000 7 C 2.156443 0.000000 8 H 2.487041 1.089129 0.000000 9 C 4.001675 2.551022 3.527672 0.000000 10 C 3.485013 1.511915 2.209852 1.551915 0.000000 11 H 4.929745 3.317726 4.193194 1.100107 2.200435 12 H 4.510308 3.274743 4.218423 1.102416 2.181730 13 H 3.827873 2.123998 2.582241 2.181744 1.102414 14 H 4.297420 2.154116 2.486055 2.200447 1.100111 15 C 3.416386 2.237568 2.626882 3.174043 2.813293 16 H 3.101198 2.449748 2.516155 4.038746 3.466792 17 C 3.890997 2.965283 3.698840 2.813353 3.174109 18 H 4.063185 3.677711 4.450455 3.467023 4.038840 19 O 4.566513 2.906929 3.038633 3.530935 2.981135 20 O 5.157905 3.837776 4.525068 2.981453 3.531363 21 C 5.485100 3.781241 4.183794 3.369592 3.369730 22 H 6.402221 4.778711 5.069148 4.443357 4.443439 23 H 5.800939 3.872426 4.296892 3.047789 3.048055 11 12 13 14 15 11 H 0.000000 12 H 1.755082 0.000000 13 H 2.902515 2.284055 0.000000 14 H 2.340143 2.902776 1.755096 0.000000 15 C 3.330833 4.251257 3.859369 2.799134 0.000000 16 H 4.342499 5.062748 4.394815 3.518694 1.075423 17 C 2.799664 3.859361 4.251371 3.330600 1.391811 18 H 3.519461 4.394942 5.062937 4.342305 2.237408 19 O 3.362495 4.590422 3.975170 2.430150 1.398448 20 O 2.430934 3.975548 4.590804 3.362741 2.273145 21 C 2.775413 4.376210 4.376224 2.775374 2.277879 22 H 3.763546 5.428375 5.428315 3.763411 3.037002 23 H 2.301986 3.900496 3.900581 2.302369 2.972779 16 17 18 19 20 16 H 0.000000 17 C 2.237464 0.000000 18 H 2.765877 1.075430 0.000000 19 O 2.072354 2.273134 3.267515 0.000000 20 O 3.267517 1.398469 2.072356 2.307408 0.000000 21 C 3.214762 2.277875 3.214769 1.432509 1.432498 22 H 3.807772 3.037057 3.807857 2.072059 2.072051 23 H 3.950195 2.972716 3.950139 2.070544 2.070536 21 22 23 21 C 0.000000 22 H 1.098402 0.000000 23 H 1.096814 1.826936 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 -1.141823 1.360236 0.091392 2 1 0 -1.004242 2.436090 -0.007686 3 6 0 -2.067856 0.703166 -0.707964 4 1 0 -2.641273 1.247433 -1.454340 5 6 0 -2.068137 -0.702026 -0.708589 6 1 0 -2.641760 -1.245386 -1.455471 7 6 0 -1.142463 -1.360225 0.090222 8 1 0 -1.005246 -2.436024 -0.009934 9 6 0 -0.735925 0.775265 1.425182 10 6 0 -0.736074 -0.776649 1.424453 11 1 0 0.245531 1.169136 1.728240 12 1 0 -1.449797 1.141037 2.181435 13 1 0 -1.449724 -1.143017 2.180623 14 1 0 0.245433 -1.171006 1.726730 15 6 0 0.698408 -0.695586 -0.994288 16 1 0 0.439340 -1.382373 -1.780254 17 6 0 0.698425 0.696225 -0.993774 18 1 0 0.439397 1.383504 -1.779332 19 8 0 1.743899 -1.153697 -0.186365 20 8 0 1.744142 1.153711 -0.185753 21 6 0 2.373488 -0.000204 0.383858 22 1 0 3.438574 -0.000244 0.115385 23 1 0 2.211170 -0.000474 1.468594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063196 1.0592310 0.9899764 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 656.3012680651 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= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000025 0.006232 -0.000007 Ang= 0.71 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=164758057. 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) = -500.486807354 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.008621158 0.000581097 -0.003656111 2 1 0.002385817 -0.000222665 0.000479446 3 6 0.008269060 0.006042328 0.001195694 4 1 -0.000584624 -0.000241334 -0.001146816 5 6 0.008266765 -0.006048559 0.001196457 6 1 -0.000584010 0.000240595 -0.001145056 7 6 -0.008630183 -0.000577746 -0.003653816 8 1 0.002387289 0.000224558 0.000480985 9 6 0.000204038 -0.002872020 0.004847447 10 6 0.000198540 0.002877133 0.004838325 11 1 0.003322105 -0.000544133 -0.001797498 12 1 -0.001504940 0.000580416 -0.001407595 13 1 -0.001502715 -0.000581844 -0.001407187 14 1 0.003326736 0.000538861 -0.001791692 15 6 0.000802529 0.009550659 0.009110159 16 1 -0.001629924 -0.002788889 -0.004247993 17 6 0.000798330 -0.009545906 0.009111055 18 1 -0.001634398 0.002786486 -0.004249338 19 8 -0.004070422 -0.005740126 -0.001406196 20 8 -0.004061364 0.005742279 -0.001403013 21 6 0.007245615 -0.000005440 -0.007823082 22 1 -0.000428186 0.000000878 0.003739533 23 1 -0.003954897 0.000003372 0.000136292 ------------------------------------------------------------------- Cartesian Forces: Max 0.009550659 RMS 0.004098617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005760118 RMS 0.001408902 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 --- -0.04203 0.00052 0.00056 0.00208 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01827 0.01977 0.02291 0.02358 0.02510 Eigenvalues --- 0.02907 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05030 0.05279 Eigenvalues --- 0.05302 0.05452 0.05631 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09430 0.11208 Eigenvalues --- 0.11790 0.12181 0.12729 0.15491 0.16238 Eigenvalues --- 0.16922 0.18901 0.23092 0.23910 0.25534 Eigenvalues --- 0.26073 0.27576 0.28270 0.29837 0.30387 Eigenvalues --- 0.31002 0.32080 0.33290 0.33983 0.35161 Eigenvalues --- 0.35182 0.36042 0.36146 0.38804 0.38927 Eigenvalues --- 0.40727 0.40999 0.43296 Eigenvectors required to have negative eigenvalues: R4 R11 D77 D79 D86 1 0.55583 0.55567 -0.18271 0.18269 -0.14313 D82 R20 D73 D75 D3 1 0.14313 -0.13454 0.11437 -0.11436 0.11012 RFO step: Lambda0=7.608893092D-04 Lambda=-3.69302517D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752436 RMS(Int)= 0.00035384 Iteration 2 RMS(Cart)= 0.00034751 RMS(Int)= 0.00016684 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R2 2.62410 0.00576 0.00000 -0.00470 -0.00483 2.61927 R3 2.85714 0.00124 0.00000 0.00506 0.00510 2.86224 R4 4.22767 0.00085 0.00000 0.12827 0.12840 4.35607 R5 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R6 2.65543 -0.00454 0.00000 0.00380 0.00353 2.65896 R7 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R8 2.62407 0.00576 0.00000 -0.00468 -0.00481 2.61926 R9 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R10 2.85710 0.00124 0.00000 0.00507 0.00512 2.86222 R11 4.22839 0.00085 0.00000 0.12803 0.12817 4.35656 R12 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R13 2.07890 -0.00229 0.00000 -0.00844 -0.00845 2.07045 R14 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R15 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R16 2.07891 -0.00229 0.00000 -0.00845 -0.00846 2.07045 R17 4.35012 0.00153 0.00000 0.07389 0.07388 4.42401 R18 4.35085 0.00153 0.00000 0.07363 0.07363 4.42447 R19 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R20 2.63014 0.00241 0.00000 -0.00812 -0.00770 2.62244 R21 2.64268 -0.00220 0.00000 -0.01144 -0.01143 2.63125 R22 2.03227 0.00090 0.00000 0.00291 0.00291 2.03517 R23 2.64272 -0.00220 0.00000 -0.01146 -0.01146 2.63126 R24 2.70705 -0.00401 0.00000 -0.01493 -0.01504 2.69201 R25 2.70703 -0.00401 0.00000 -0.01493 -0.01504 2.69199 R26 2.07568 -0.00055 0.00000 0.00031 0.00031 2.07599 R27 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 A1 2.09357 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A2 2.01366 0.00020 0.00000 0.00484 0.00494 2.01860 A3 1.71646 0.00018 0.00000 0.01630 0.01653 1.73299 A4 2.09877 -0.00030 0.00000 0.00093 0.00117 2.09993 A5 1.70004 0.00292 0.00000 0.02266 0.02253 1.72257 A6 1.66317 -0.00130 0.00000 -0.02536 -0.02532 1.63785 A7 2.10600 -0.00008 0.00000 -0.00660 -0.00682 2.09917 A8 2.06414 -0.00015 0.00000 0.00345 0.00333 2.06747 A9 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09081 A10 2.09459 0.00001 0.00000 -0.00351 -0.00379 2.09080 A11 2.06419 -0.00015 0.00000 0.00344 0.00332 2.06750 A12 2.10597 -0.00008 0.00000 -0.00659 -0.00682 2.09915 A13 2.09357 -0.00069 0.00000 -0.01170 -0.01213 2.08145 A14 2.09889 -0.00030 0.00000 0.00089 0.00112 2.10001 A15 1.69998 0.00292 0.00000 0.02268 0.02255 1.72253 A16 2.01368 0.00020 0.00000 0.00483 0.00493 2.01861 A17 1.71649 0.00018 0.00000 0.01635 0.01657 1.73306 A18 1.66286 -0.00130 0.00000 -0.02528 -0.02524 1.63762 A19 1.96759 -0.00039 0.00000 -0.00014 -0.00032 1.96727 A20 1.92198 0.00000 0.00000 -0.00740 -0.00715 1.91482 A21 1.87859 0.00009 0.00000 -0.00032 -0.00036 1.87823 A22 1.93718 0.00030 0.00000 0.01026 0.01012 1.94731 A23 1.90927 0.00015 0.00000 -0.00234 -0.00217 1.90710 A24 1.84413 -0.00013 0.00000 -0.00039 -0.00046 1.84367 A25 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A26 1.87867 0.00009 0.00000 -0.00034 -0.00038 1.87829 A27 1.92189 0.00000 0.00000 -0.00737 -0.00712 1.91477 A28 1.90930 0.00015 0.00000 -0.00235 -0.00218 1.90711 A29 1.93719 0.00030 0.00000 0.01027 0.01013 1.94733 A30 1.84415 -0.00013 0.00000 -0.00041 -0.00047 1.84367 A31 2.15174 0.00000 0.00000 0.00502 0.00485 2.15658 A32 2.15159 0.00000 0.00000 0.00507 0.00489 2.15648 A33 1.53713 0.00144 0.00000 0.00838 0.00788 1.54501 A34 1.87221 -0.00033 0.00000 -0.00650 -0.00649 1.86572 A35 1.81084 0.00234 0.00000 0.03148 0.03140 1.84224 A36 2.26386 -0.00235 0.00000 -0.03657 -0.03639 2.22747 A37 1.97482 0.00161 0.00000 0.02144 0.02095 1.99577 A38 1.90431 -0.00095 0.00000 -0.00064 -0.00088 1.90342 A39 1.87232 -0.00033 0.00000 -0.00655 -0.00653 1.86579 A40 1.53730 0.00144 0.00000 0.00833 0.00783 1.54513 A41 1.81082 0.00234 0.00000 0.03142 0.03135 1.84217 A42 2.26373 -0.00235 0.00000 -0.03650 -0.03632 2.22741 A43 1.90430 -0.00096 0.00000 -0.00064 -0.00088 1.90342 A44 1.97479 0.00161 0.00000 0.02145 0.02096 1.99575 A45 1.87000 0.00008 0.00000 -0.00299 -0.00315 1.86686 A46 1.86999 0.00008 0.00000 -0.00298 -0.00314 1.86685 A47 1.87262 0.00166 0.00000 0.00326 0.00292 1.87554 A48 1.90588 0.00048 0.00000 0.01017 0.01009 1.91597 A49 1.90544 -0.00011 0.00000 0.01091 0.01096 1.91640 A50 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A51 1.90544 -0.00011 0.00000 0.01090 0.01095 1.91639 A52 1.96626 -0.00221 0.00000 -0.04331 -0.04327 1.92298 A53 1.06629 -0.00019 0.00000 -0.00778 -0.00786 1.05843 A54 1.81089 -0.00015 0.00000 -0.00275 -0.00275 1.80814 A55 1.81044 -0.00015 0.00000 -0.00261 -0.00260 1.80784 D1 0.02927 0.00160 0.00000 0.05910 0.05892 0.08819 D2 2.96571 0.00042 0.00000 0.02211 0.02183 2.98754 D3 2.74003 -0.00045 0.00000 0.04457 0.04456 2.78458 D4 -0.60672 -0.00163 0.00000 0.00759 0.00747 -0.59925 D5 -1.78784 -0.00026 0.00000 0.02880 0.02879 -1.75905 D6 1.14860 -0.00144 0.00000 -0.00819 -0.00830 1.14030 D7 -2.97775 -0.00069 0.00000 -0.02611 -0.02609 -3.00384 D8 -0.80387 -0.00059 0.00000 -0.01841 -0.01853 -0.82240 D9 1.19832 -0.00069 0.00000 -0.02289 -0.02295 1.17537 D10 0.57589 0.00147 0.00000 -0.00835 -0.00823 0.56767 D11 2.74978 0.00157 0.00000 -0.00065 -0.00067 2.74911 D12 -1.53123 0.00147 0.00000 -0.00513 -0.00508 -1.53631 D13 -1.20021 -0.00110 0.00000 -0.01963 -0.01941 -1.21962 D14 0.97368 -0.00100 0.00000 -0.01193 -0.01185 0.96182 D15 2.97586 -0.00111 0.00000 -0.01641 -0.01627 2.95959 D16 -3.12690 0.00097 0.00000 0.01424 0.01391 -3.11299 D17 -0.83671 -0.00107 0.00000 -0.02317 -0.02341 -0.86012 D18 1.14204 0.00111 0.00000 0.00323 0.00313 1.14516 D19 -0.99993 0.00104 0.00000 0.01181 0.01167 -0.98825 D20 1.29027 -0.00100 0.00000 -0.02560 -0.02565 1.26462 D21 -3.01417 0.00118 0.00000 0.00080 0.00089 -3.01329 D22 1.12033 0.00101 0.00000 0.01173 0.01149 1.13183 D23 -2.87265 -0.00103 0.00000 -0.02569 -0.02583 -2.89848 D24 -0.89391 0.00115 0.00000 0.00072 0.00071 -0.89320 D25 -2.93780 0.00119 0.00000 0.03708 0.03725 -2.90055 D26 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D27 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D28 2.93790 -0.00119 0.00000 -0.03717 -0.03733 2.90057 D29 -2.96556 -0.00042 0.00000 -0.02218 -0.02190 -2.98746 D30 0.60648 0.00163 0.00000 -0.00749 -0.00737 0.59911 D31 -1.14846 0.00144 0.00000 0.00818 0.00830 -1.14016 D32 -0.02907 -0.00160 0.00000 -0.05919 -0.05900 -0.08807 D33 -2.74021 0.00045 0.00000 -0.04449 -0.04447 -2.78468 D34 1.78803 0.00026 0.00000 -0.02882 -0.02881 1.75923 D35 -0.57542 -0.00147 0.00000 0.00823 0.00811 -0.56731 D36 1.53176 -0.00147 0.00000 0.00499 0.00494 1.53670 D37 -2.74922 -0.00157 0.00000 0.00049 0.00051 -2.74871 D38 2.97786 0.00069 0.00000 0.02615 0.02613 3.00400 D39 -1.19814 0.00069 0.00000 0.02290 0.02297 -1.17518 D40 0.80406 0.00059 0.00000 0.01841 0.01853 0.82260 D41 1.20045 0.00110 0.00000 0.01958 0.01936 1.21981 D42 -2.97556 0.00111 0.00000 0.01634 0.01619 -2.95937 D43 -0.97335 0.00100 0.00000 0.01184 0.01176 -0.96159 D44 -1.29072 0.00100 0.00000 0.02574 0.02579 -1.26493 D45 0.99952 -0.00104 0.00000 -0.01172 -0.01157 0.98795 D46 3.01374 -0.00118 0.00000 -0.00067 -0.00075 3.01299 D47 0.83625 0.00107 0.00000 0.02332 0.02356 0.85980 D48 3.12649 -0.00097 0.00000 -0.01414 -0.01381 3.11268 D49 -1.14248 -0.00111 0.00000 -0.00309 -0.00298 -1.14547 D50 2.87216 0.00103 0.00000 0.02585 0.02599 2.89815 D51 -1.12079 -0.00101 0.00000 -0.01161 -0.01137 -1.13216 D52 0.89343 -0.00115 0.00000 -0.00056 -0.00055 0.89288 D53 -0.00028 0.00000 0.00000 0.00006 0.00007 -0.00022 D54 -2.08986 0.00004 0.00000 0.00218 0.00223 -2.08763 D55 2.16511 -0.00007 0.00000 -0.00187 -0.00178 2.16332 D56 -2.16581 0.00007 0.00000 0.00206 0.00197 -2.16384 D57 2.02780 0.00011 0.00000 0.00417 0.00413 2.03193 D58 -0.00042 0.00000 0.00000 0.00012 0.00012 -0.00030 D59 2.08920 -0.00004 0.00000 -0.00202 -0.00207 2.08713 D60 -0.00038 0.00000 0.00000 0.00009 0.00009 -0.00028 D61 -2.02860 -0.00011 0.00000 -0.00396 -0.00392 -2.03251 D62 -1.74691 -0.00017 0.00000 -0.02740 -0.02743 -1.77434 D63 0.44437 -0.00046 0.00000 -0.02557 -0.02579 0.41857 D64 2.51234 -0.00020 0.00000 -0.02318 -0.02329 2.48905 D65 1.74761 0.00017 0.00000 0.02719 0.02722 1.77483 D66 -0.44356 0.00046 0.00000 0.02532 0.02555 -0.41801 D67 -2.51157 0.00020 0.00000 0.02295 0.02306 -2.48851 D68 -0.48454 0.00060 0.00000 0.03148 0.03147 -0.45307 D69 1.23073 0.00048 0.00000 0.02861 0.02861 1.25934 D70 0.48417 -0.00060 0.00000 -0.03137 -0.03136 0.45281 D71 -1.23185 -0.00048 0.00000 -0.02826 -0.02826 -1.26010 D72 0.00021 0.00000 0.00000 -0.00006 -0.00006 0.00015 D73 -1.78486 -0.00053 0.00000 0.01256 0.01253 -1.77233 D74 1.95133 0.00209 0.00000 0.03281 0.03263 1.98396 D75 1.78501 0.00052 0.00000 -0.01260 -0.01257 1.77244 D76 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D77 -2.54706 0.00262 0.00000 0.02027 0.02013 -2.52693 D78 -1.95088 -0.00209 0.00000 -0.03302 -0.03284 -1.98372 D79 2.54723 -0.00262 0.00000 -0.02039 -0.02025 2.52699 D80 0.00024 0.00000 0.00000 -0.00015 -0.00015 0.00010 D81 -1.94324 0.00021 0.00000 0.01937 0.01929 -1.92394 D82 2.70214 -0.00288 0.00000 -0.00990 -0.01042 2.69171 D83 0.04810 0.00057 0.00000 0.02708 0.02710 0.07519 D84 1.94297 -0.00021 0.00000 -0.01922 -0.01914 1.92383 D85 -0.04848 -0.00057 0.00000 -0.02685 -0.02686 -0.07535 D86 -2.70224 0.00288 0.00000 0.00999 0.01050 -2.69173 D87 -0.07695 -0.00102 0.00000 -0.04329 -0.04346 -0.12041 D88 -2.14057 -0.00278 0.00000 -0.06272 -0.06278 -2.20335 D89 1.98591 -0.00028 0.00000 -0.02262 -0.02264 1.96327 D90 0.07710 0.00102 0.00000 0.04320 0.04337 0.12047 D91 2.14071 0.00278 0.00000 0.06263 0.06269 2.20340 D92 -1.98577 0.00028 0.00000 0.02253 0.02255 -1.96322 D93 -1.57149 -0.00082 0.00000 -0.00380 -0.00377 -1.57526 D94 -0.47023 -0.00106 0.00000 -0.01270 -0.01273 -0.48296 D95 0.47068 0.00105 0.00000 0.01250 0.01254 0.48322 D96 1.57195 0.00081 0.00000 0.00360 0.00357 1.57552 D97 2.59119 0.00012 0.00000 0.00435 0.00438 2.59557 D98 -2.59073 -0.00012 0.00000 -0.00455 -0.00458 -2.59531 Item Value Threshold Converged? Maximum Force 0.005760 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117785 0.001800 NO RMS Displacement 0.027483 0.001200 NO Predicted change in Energy=-1.629375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169728 -1.364031 0.115693 2 1 0 1.061058 -2.443078 0.016649 3 6 0 2.111448 -0.704138 -0.658163 4 1 0 2.676866 -1.245361 -1.414263 5 6 0 2.111725 0.702921 -0.658850 6 1 0 2.677366 1.243178 -1.415474 7 6 0 1.170305 1.363982 0.114370 8 1 0 1.062045 2.442965 0.014191 9 6 0 0.721052 -0.778394 1.438505 10 6 0 0.721217 0.779858 1.437699 11 1 0 -0.262087 -1.180994 1.706405 12 1 0 1.410639 -1.140690 2.213547 13 1 0 1.410659 1.142821 2.212557 14 1 0 -0.261911 1.182960 1.704885 15 6 0 -0.731396 0.693503 -1.003140 16 1 0 -0.455027 1.350605 -1.810414 17 6 0 -0.731478 -0.694235 -1.002536 18 1 0 -0.455208 -1.352025 -1.809286 19 8 0 -1.797640 1.148558 -0.231893 20 8 0 -1.797856 -1.148493 -0.230992 21 6 0 -2.415428 0.000309 0.341868 22 1 0 -3.488998 0.000321 0.108844 23 1 0 -2.263929 0.000711 1.429143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089018 0.000000 3 C 1.386056 2.140702 0.000000 4 H 2.150887 2.468374 1.088258 0.000000 5 C 2.399910 3.384895 1.407059 2.164679 0.000000 6 H 3.378607 4.272225 2.164676 2.488539 1.088259 7 C 2.728013 3.809880 2.399933 3.378626 1.386053 8 H 3.809871 4.886044 3.384902 4.272221 2.140692 9 C 1.514633 2.215502 2.516890 3.490208 2.920131 10 C 2.558343 3.538671 2.920210 4.007463 2.516932 11 H 2.148013 2.489748 3.384116 4.287208 3.844288 12 H 2.123419 2.577747 2.988048 3.843864 3.484407 13 H 3.277071 4.219349 3.484738 4.523330 2.988308 14 H 3.326001 4.212901 3.844212 4.925671 3.384055 15 C 3.016539 3.753798 3.186561 3.942647 2.863906 16 H 3.703913 4.475345 3.483740 4.087142 2.886834 17 C 2.305135 2.703771 2.863725 3.477078 3.186529 18 H 2.519148 2.612183 2.886618 3.158687 3.483597 19 O 3.903741 4.597149 4.346856 5.210571 3.957779 20 O 2.995530 3.148121 3.957598 4.629541 4.346909 21 C 3.842645 4.261674 4.689234 5.528756 4.689372 22 H 4.854403 5.165434 5.696451 6.472206 5.696586 23 H 3.921437 4.361512 4.898733 5.835161 4.898894 6 7 8 9 10 6 H 0.000000 7 C 2.150872 0.000000 8 H 2.468338 1.089018 0.000000 9 C 4.007383 2.558307 3.538659 0.000000 10 C 3.490241 1.514622 2.215506 1.558252 0.000000 11 H 4.925761 3.326142 4.213074 1.095636 2.209983 12 H 4.522966 3.276841 4.219155 1.098853 2.183059 13 H 3.844117 2.123457 2.577736 2.183067 1.098853 14 H 4.287146 2.147964 2.489763 2.209997 1.095636 15 C 3.477330 2.305393 2.704073 3.199644 2.841696 16 H 3.159020 2.519262 2.612268 4.058483 3.501363 17 C 3.942627 3.016706 3.753995 2.841762 3.199690 18 H 4.086952 3.703976 4.475385 3.501541 4.058547 19 O 4.629848 2.995830 3.148625 3.584297 3.044358 20 O 5.210633 3.904073 4.597578 3.044519 3.584521 21 C 5.528971 3.843024 4.262248 3.412697 3.412782 22 H 6.472425 4.854761 5.165991 4.483182 4.483240 23 H 5.835406 3.921874 4.362201 3.084997 3.085164 11 12 13 14 15 11 H 0.000000 12 H 1.748379 0.000000 13 H 2.907641 2.283511 0.000000 14 H 2.363954 2.907836 1.748379 0.000000 15 C 3.328006 4.277810 3.889858 2.791664 0.000000 16 H 4.337538 5.087193 4.439398 3.524590 1.076966 17 C 2.792064 3.889881 4.277890 3.327834 1.387738 18 H 3.525143 4.439508 5.087331 4.337385 2.215927 19 O 3.397313 4.638306 4.033429 2.471995 1.392398 20 O 2.472479 4.033642 4.638493 3.397414 2.264177 21 C 2.809682 4.409518 4.409507 2.809647 2.263963 22 H 3.789546 5.453267 5.453214 3.789469 3.053093 23 H 2.341084 3.926899 3.926926 2.341329 2.957130 16 17 18 19 20 16 H 0.000000 17 C 2.215956 0.000000 18 H 2.702630 1.076968 0.000000 19 O 2.082105 2.264172 3.247030 0.000000 20 O 3.247038 1.392405 2.082100 2.297052 0.000000 21 C 3.209173 2.263956 3.209164 1.424549 1.424539 22 H 3.835596 3.053111 3.835615 2.072497 2.072492 23 H 3.948299 2.957096 3.948264 2.072202 2.072183 21 22 23 21 C 0.000000 22 H 1.098568 0.000000 23 H 1.097779 1.801105 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 -1.183351 1.364009 0.082975 2 1 0 -1.072053 2.443040 -0.013283 3 6 0 -2.103511 0.703913 -0.716231 4 1 0 -2.648043 1.244954 -1.487636 5 6 0 -2.103713 -0.703146 -0.716632 6 1 0 -2.648412 -1.243585 -1.488342 7 6 0 -1.183784 -1.364004 0.082204 8 1 0 -1.072780 -2.443003 -0.014750 9 6 0 -0.771027 0.778666 1.417694 10 6 0 -0.771108 -0.779586 1.417207 11 1 0 0.204395 1.181365 1.712319 12 1 0 -1.481583 1.141092 2.173495 13 1 0 -1.481486 -1.142420 2.172980 14 1 0 0.204354 -1.182588 1.711287 15 6 0 0.747766 -0.693671 -0.982976 16 1 0 0.493622 -1.350953 -1.797375 17 6 0 0.747777 0.694067 -0.982658 18 1 0 0.493665 1.351677 -1.796805 19 8 0 1.792518 -1.148519 -0.182739 20 8 0 1.792619 1.148533 -0.182310 21 6 0 2.394325 -0.000123 0.407478 22 1 0 3.473870 -0.000134 0.203927 23 1 0 2.213123 -0.000307 1.490199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097838 1.0247975 0.9593734 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 652.1167329469 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= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000074 0.005301 -0.000015 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=164758057. 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) = -500.488546308 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 -0.000982310 -0.000058878 -0.000511194 2 1 0.000295323 -0.000081434 0.000327469 3 6 0.001321919 0.000250837 0.000000586 4 1 0.000000936 0.000009008 -0.000054110 5 6 0.001319428 -0.000249591 0.000001134 6 1 0.000001102 -0.000008890 -0.000053876 7 6 -0.000982378 0.000057323 -0.000512724 8 1 0.000294966 0.000081659 0.000328246 9 6 0.000468814 0.000036423 0.000447814 10 6 0.000469218 -0.000035586 0.000445423 11 1 0.000232459 -0.000224542 -0.000410099 12 1 -0.000005216 0.000012728 0.000041823 13 1 -0.000003859 -0.000012925 0.000040882 14 1 0.000232602 0.000222187 -0.000406639 15 6 0.000526674 0.001375750 0.001105985 16 1 -0.000288684 -0.000356972 -0.000550545 17 6 0.000528705 -0.001375019 0.001108172 18 1 -0.000289928 0.000356218 -0.000551187 19 8 -0.001353463 -0.000043160 -0.000357610 20 8 -0.001353118 0.000042416 -0.000356746 21 6 -0.000130877 -0.000000415 -0.000642760 22 1 -0.000049461 0.000000125 0.000215987 23 1 -0.000252852 0.000002737 0.000343971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375750 RMS 0.000542046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011546 RMS 0.000249020 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 --- -0.04112 0.00052 0.00057 0.00208 0.00370 Eigenvalues --- 0.00736 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03311 0.03319 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05469 0.06221 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11772 0.12153 0.12716 0.15483 0.16228 Eigenvalues --- 0.16912 0.18890 0.23044 0.23904 0.25520 Eigenvalues --- 0.26041 0.27574 0.28250 0.29814 0.30386 Eigenvalues --- 0.30984 0.32068 0.33291 0.33976 0.35161 Eigenvalues --- 0.35181 0.36041 0.36144 0.38804 0.38926 Eigenvalues --- 0.40719 0.40982 0.43206 Eigenvectors required to have negative eigenvalues: R4 R11 D77 D79 D82 1 0.55812 0.55800 -0.18002 0.18000 0.14543 D86 R20 D73 D75 D4 1 -0.14543 -0.13255 0.11199 -0.11197 0.10537 RFO step: Lambda0=3.004332303D-06 Lambda=-2.24583487D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00862108 RMS(Int)= 0.00007913 Iteration 2 RMS(Cart)= 0.00007099 RMS(Int)= 0.00004504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R2 2.61927 0.00101 0.00000 0.00045 0.00045 2.61972 R3 2.86224 0.00009 0.00000 0.00072 0.00069 2.86293 R4 4.35607 0.00065 0.00000 0.02375 0.02377 4.37985 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.65896 -0.00009 0.00000 0.00189 0.00189 2.66084 R7 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R8 2.61926 0.00101 0.00000 0.00048 0.00048 2.61974 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86222 0.00009 0.00000 0.00075 0.00072 2.86294 R11 4.35656 0.00065 0.00000 0.02305 0.02307 4.37964 R12 2.94467 -0.00003 0.00000 0.00036 0.00033 2.94500 R13 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R14 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R15 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R16 2.07045 0.00016 0.00000 -0.00019 -0.00025 2.07021 R17 4.42401 0.00052 0.00000 -0.00095 -0.00096 4.42304 R18 4.42447 0.00052 0.00000 -0.00135 -0.00137 4.42310 R19 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R20 2.62244 0.00089 0.00000 0.00197 0.00206 2.62450 R21 2.63125 0.00053 0.00000 0.00105 0.00112 2.63237 R22 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R23 2.63126 0.00053 0.00000 0.00100 0.00106 2.63233 R24 2.69201 -0.00014 0.00000 0.00078 0.00075 2.69275 R25 2.69199 -0.00013 0.00000 0.00081 0.00077 2.69276 R26 2.07599 0.00000 0.00000 -0.00090 -0.00090 2.07510 R27 2.07450 0.00027 0.00000 0.00177 0.00180 2.07630 A1 2.08146 -0.00005 0.00000 -0.00065 -0.00069 2.08077 A2 2.01860 0.00000 0.00000 -0.00181 -0.00179 2.01680 A3 1.73299 0.00002 0.00000 0.00628 0.00627 1.73927 A4 2.09993 -0.00011 0.00000 -0.00058 -0.00058 2.09935 A5 1.72257 0.00058 0.00000 0.00435 0.00437 1.72694 A6 1.63785 -0.00025 0.00000 -0.00370 -0.00372 1.63412 A7 2.09917 0.00008 0.00000 0.00008 0.00008 2.09926 A8 2.06747 -0.00010 0.00000 0.00029 0.00028 2.06775 A9 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A10 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A11 2.06750 -0.00010 0.00000 0.00023 0.00023 2.06773 A12 2.09915 0.00007 0.00000 0.00011 0.00011 2.09926 A13 2.08145 -0.00005 0.00000 -0.00065 -0.00069 2.08076 A14 2.10001 -0.00011 0.00000 -0.00068 -0.00068 2.09933 A15 1.72253 0.00058 0.00000 0.00446 0.00447 1.72700 A16 2.01861 0.00000 0.00000 -0.00184 -0.00183 2.01678 A17 1.73306 0.00002 0.00000 0.00625 0.00624 1.73931 A18 1.63762 -0.00025 0.00000 -0.00347 -0.00349 1.63413 A19 1.96727 0.00007 0.00000 0.00048 0.00048 1.96776 A20 1.91482 0.00000 0.00000 -0.00493 -0.00496 1.90987 A21 1.87823 -0.00003 0.00000 0.00162 0.00163 1.87987 A22 1.94731 -0.00006 0.00000 0.00255 0.00256 1.94987 A23 1.90710 0.00000 0.00000 0.00002 0.00001 1.90711 A24 1.84367 0.00003 0.00000 0.00026 0.00027 1.84395 A25 1.96724 0.00007 0.00000 0.00051 0.00052 1.96776 A26 1.87829 -0.00003 0.00000 0.00155 0.00157 1.87986 A27 1.91477 0.00000 0.00000 -0.00488 -0.00491 1.90986 A28 1.90711 0.00000 0.00000 0.00002 0.00000 1.90711 A29 1.94733 -0.00006 0.00000 0.00254 0.00254 1.94987 A30 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A31 2.15658 0.00021 0.00000 -0.00180 -0.00183 2.15475 A32 2.15648 0.00021 0.00000 -0.00172 -0.00175 2.15473 A33 1.54501 0.00015 0.00000 0.00005 0.00002 1.54503 A34 1.86572 -0.00010 0.00000 -0.00138 -0.00139 1.86433 A35 1.84224 0.00054 0.00000 0.01959 0.01963 1.86187 A36 2.22747 -0.00024 0.00000 -0.00800 -0.00800 2.21947 A37 1.99577 0.00010 0.00000 -0.00085 -0.00091 1.99486 A38 1.90342 -0.00017 0.00000 -0.00083 -0.00095 1.90248 A39 1.86579 -0.00010 0.00000 -0.00151 -0.00151 1.86427 A40 1.54513 0.00015 0.00000 -0.00015 -0.00019 1.54494 A41 1.84217 0.00054 0.00000 0.01960 0.01964 1.86181 A42 2.22741 -0.00024 0.00000 -0.00789 -0.00789 2.21952 A43 1.90342 -0.00017 0.00000 -0.00079 -0.00091 1.90252 A44 1.99575 0.00010 0.00000 -0.00080 -0.00086 1.99489 A45 1.86686 -0.00004 0.00000 -0.00117 -0.00140 1.86546 A46 1.86685 -0.00004 0.00000 -0.00117 -0.00140 1.86546 A47 1.87554 0.00038 0.00000 -0.00168 -0.00192 1.87362 A48 1.91597 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A49 1.91640 -0.00023 0.00000 0.00261 0.00273 1.91913 A50 1.91598 -0.00005 0.00000 -0.00023 -0.00020 1.91578 A51 1.91639 -0.00023 0.00000 0.00261 0.00273 1.91912 A52 1.92298 0.00018 0.00000 -0.00304 -0.00310 1.91988 A53 1.05843 -0.00018 0.00000 0.00293 0.00292 1.06136 A54 1.80814 0.00013 0.00000 0.01459 0.01454 1.82268 A55 1.80784 0.00013 0.00000 0.01483 0.01478 1.82263 D1 0.08819 0.00025 0.00000 0.01003 0.01003 0.09822 D2 2.98754 0.00015 0.00000 0.00865 0.00864 2.99618 D3 2.78458 -0.00015 0.00000 0.00189 0.00190 2.78648 D4 -0.59925 -0.00025 0.00000 0.00051 0.00052 -0.59874 D5 -1.75905 -0.00012 0.00000 0.00005 0.00004 -1.75901 D6 1.14030 -0.00022 0.00000 -0.00134 -0.00134 1.13895 D7 -3.00384 -0.00011 0.00000 -0.00811 -0.00811 -3.01195 D8 -0.82240 -0.00014 0.00000 -0.00818 -0.00819 -0.83058 D9 1.17537 -0.00012 0.00000 -0.00953 -0.00952 1.16584 D10 0.56767 0.00029 0.00000 -0.00052 -0.00052 0.56714 D11 2.74911 0.00025 0.00000 -0.00059 -0.00060 2.74851 D12 -1.53631 0.00027 0.00000 -0.00194 -0.00194 -1.53825 D13 -1.21962 -0.00022 0.00000 -0.00325 -0.00326 -1.22288 D14 0.96182 -0.00025 0.00000 -0.00332 -0.00333 0.95849 D15 2.95959 -0.00023 0.00000 -0.00466 -0.00467 2.95492 D16 -3.11299 -0.00001 0.00000 -0.00043 -0.00045 -3.11344 D17 -0.86012 -0.00022 0.00000 -0.00922 -0.00925 -0.86936 D18 1.14516 -0.00002 0.00000 -0.00812 -0.00813 1.13703 D19 -0.98825 0.00011 0.00000 0.00190 0.00190 -0.98635 D20 1.26462 -0.00010 0.00000 -0.00690 -0.00690 1.25772 D21 -3.01329 0.00010 0.00000 -0.00580 -0.00578 -3.01907 D22 1.13183 0.00004 0.00000 0.00124 0.00123 1.13305 D23 -2.89848 -0.00017 0.00000 -0.00756 -0.00757 -2.90606 D24 -0.89320 0.00003 0.00000 -0.00646 -0.00645 -0.89966 D25 -2.90055 0.00009 0.00000 0.00127 0.00128 -2.89928 D26 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 2.90057 -0.00009 0.00000 -0.00136 -0.00136 2.89921 D29 -2.98746 -0.00015 0.00000 -0.00876 -0.00876 -2.99622 D30 0.59911 0.00025 0.00000 -0.00028 -0.00028 0.59883 D31 -1.14016 0.00022 0.00000 0.00125 0.00126 -1.13890 D32 -0.08807 -0.00025 0.00000 -0.01024 -0.01024 -0.09831 D33 -2.78468 0.00015 0.00000 -0.00175 -0.00176 -2.78644 D34 1.75923 0.00012 0.00000 -0.00022 -0.00022 1.75901 D35 -0.56731 -0.00029 0.00000 0.00013 0.00013 -0.56718 D36 1.53670 -0.00027 0.00000 0.00151 0.00151 1.53822 D37 -2.74871 -0.00025 0.00000 0.00016 0.00017 -2.74854 D38 3.00400 0.00011 0.00000 0.00805 0.00805 3.01204 D39 -1.17518 0.00012 0.00000 0.00943 0.00943 -1.16575 D40 0.82260 0.00014 0.00000 0.00808 0.00808 0.83068 D41 1.21981 0.00022 0.00000 0.00310 0.00312 1.22292 D42 -2.95937 0.00023 0.00000 0.00448 0.00450 -2.95487 D43 -0.96159 0.00025 0.00000 0.00313 0.00315 -0.95844 D44 -1.26493 0.00010 0.00000 0.00714 0.00715 -1.25778 D45 0.98795 -0.00011 0.00000 -0.00166 -0.00167 0.98628 D46 3.01299 -0.00010 0.00000 0.00604 0.00602 3.01901 D47 0.85980 0.00022 0.00000 0.00950 0.00952 0.86932 D48 3.11268 0.00001 0.00000 0.00069 0.00071 3.11339 D49 -1.14547 0.00002 0.00000 0.00839 0.00839 -1.13707 D50 2.89815 0.00017 0.00000 0.00784 0.00785 2.90600 D51 -1.13216 -0.00004 0.00000 -0.00097 -0.00096 -1.13312 D52 0.89288 -0.00003 0.00000 0.00673 0.00673 0.89961 D53 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D54 -2.08763 0.00000 0.00000 -0.00207 -0.00209 -2.08972 D55 2.16332 0.00000 0.00000 -0.00390 -0.00392 2.15940 D56 -2.16384 0.00000 0.00000 0.00441 0.00444 -2.15940 D57 2.03193 0.00000 0.00000 0.00212 0.00214 2.03407 D58 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D59 2.08713 0.00000 0.00000 0.00258 0.00260 2.08973 D60 -0.00028 0.00000 0.00000 0.00029 0.00029 0.00001 D61 -2.03251 0.00000 0.00000 -0.00154 -0.00155 -2.03406 D62 -1.77434 -0.00015 0.00000 -0.00517 -0.00513 -1.77947 D63 0.41857 -0.00011 0.00000 -0.00637 -0.00634 0.41223 D64 2.48905 -0.00013 0.00000 -0.00481 -0.00479 2.48426 D65 1.77483 0.00015 0.00000 0.00469 0.00465 1.77948 D66 -0.41801 0.00011 0.00000 0.00582 0.00579 -0.41222 D67 -2.48851 0.00013 0.00000 0.00428 0.00426 -2.48425 D68 -0.45307 0.00014 0.00000 0.00687 0.00684 -0.44623 D69 1.25934 0.00019 0.00000 0.01675 0.01677 1.27611 D70 0.45281 -0.00013 0.00000 -0.00662 -0.00659 0.44622 D71 -1.26010 -0.00019 0.00000 -0.01609 -0.01610 -1.27620 D72 0.00015 0.00000 0.00000 -0.00011 -0.00011 0.00004 D73 -1.77233 -0.00001 0.00000 0.00506 0.00507 -1.76726 D74 1.98396 0.00049 0.00000 0.02153 0.02155 2.00551 D75 1.77244 0.00001 0.00000 -0.00495 -0.00497 1.76747 D76 -0.00004 0.00000 0.00000 0.00022 0.00022 0.00018 D77 -2.52693 0.00050 0.00000 0.01669 0.01669 -2.51024 D78 -1.98372 -0.00049 0.00000 -0.02179 -0.02180 -2.00552 D79 2.52699 -0.00050 0.00000 -0.01662 -0.01661 2.51037 D80 0.00010 0.00000 0.00000 -0.00014 -0.00014 -0.00004 D81 -1.92394 0.00006 0.00000 0.01658 0.01652 -1.90742 D82 2.69171 -0.00041 0.00000 0.00735 0.00732 2.69903 D83 0.07519 0.00013 0.00000 0.02452 0.02453 0.09972 D84 1.92383 -0.00006 0.00000 -0.01647 -0.01641 1.90741 D85 -0.07535 -0.00013 0.00000 -0.02430 -0.02430 -0.09965 D86 -2.69173 0.00041 0.00000 -0.00746 -0.00742 -2.69916 D87 -0.12041 -0.00025 0.00000 -0.03911 -0.03913 -0.15954 D88 -2.20335 -0.00038 0.00000 -0.03772 -0.03766 -2.24101 D89 1.96327 -0.00043 0.00000 -0.03549 -0.03544 1.92782 D90 0.12047 0.00025 0.00000 0.03903 0.03905 0.15951 D91 2.20340 0.00038 0.00000 0.03765 0.03759 2.24099 D92 -1.96322 0.00043 0.00000 0.03540 0.03536 -1.92786 D93 -1.57526 -0.00002 0.00000 -0.00433 -0.00433 -1.57959 D94 -0.48296 -0.00017 0.00000 0.00303 0.00318 -0.47978 D95 0.48322 0.00017 0.00000 -0.00325 -0.00340 0.47982 D96 1.57552 0.00002 0.00000 0.00411 0.00411 1.57963 D97 2.59557 0.00007 0.00000 -0.00380 -0.00387 2.59170 D98 -2.59531 -0.00007 0.00000 0.00356 0.00363 -2.59168 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043615 0.001800 NO RMS Displacement 0.008607 0.001200 NO Predicted change in Energy=-1.127072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176463 -1.365001 0.117204 2 1 0 1.074349 -2.445196 0.023256 3 6 0 2.118960 -0.704589 -0.655691 4 1 0 2.684480 -1.245196 -1.412234 5 6 0 2.119137 0.703468 -0.656391 6 1 0 2.684799 1.243180 -1.413466 7 6 0 1.176741 1.364872 0.115802 8 1 0 1.074924 2.445003 0.020802 9 6 0 0.726179 -0.778557 1.439528 10 6 0 0.726340 0.779869 1.438732 11 1 0 -0.257283 -1.183723 1.701794 12 1 0 1.413031 -1.140885 2.217074 13 1 0 1.413269 1.142854 2.215901 14 1 0 -0.257036 1.185506 1.700580 15 6 0 -0.739838 0.694039 -1.001335 16 1 0 -0.460567 1.344438 -1.813436 17 6 0 -0.740024 -0.694788 -1.000694 18 1 0 -0.460796 -1.346054 -1.812108 19 8 0 -1.820693 1.148136 -0.249025 20 8 0 -1.820936 -1.147943 -0.247940 21 6 0 -2.426995 0.000441 0.338904 22 1 0 -3.504591 0.000449 0.127721 23 1 0 -2.256763 0.000927 1.424367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089071 0.000000 3 C 1.386295 2.140537 0.000000 4 H 2.151197 2.468431 1.088313 0.000000 5 C 2.401177 3.386383 1.408057 2.165226 0.000000 6 H 3.379444 4.273387 2.165225 2.488376 1.088312 7 C 2.729873 3.812567 2.401176 3.379441 1.386307 8 H 3.812576 4.890200 3.386382 4.273386 2.140541 9 C 1.514996 2.214664 2.516993 3.490736 2.920549 10 C 2.559202 3.539171 2.920550 4.007893 2.516995 11 H 2.144624 2.486372 3.381396 4.284264 3.843163 12 H 2.125005 2.574640 2.990229 3.846991 3.486693 13 H 3.278710 4.218609 3.486701 4.525717 2.990212 14 H 3.326723 4.215211 3.843154 4.924473 3.381401 15 C 3.027043 3.767739 3.201305 3.956693 2.879725 16 H 3.707870 4.482268 3.491825 4.093713 2.899046 17 C 2.317716 2.721094 2.879742 3.492784 3.201323 18 H 2.530459 2.633125 2.898952 3.172196 3.491744 19 O 3.928477 4.622493 4.372509 5.232368 3.985717 20 O 3.027350 3.184193 3.985675 4.654440 4.372498 21 C 3.859856 4.282543 4.706590 5.544841 4.706610 22 H 4.876149 5.192184 5.721463 6.498283 5.721484 23 H 3.919372 4.363822 4.896055 5.832239 4.896083 6 7 8 9 10 6 H 0.000000 7 C 2.151210 0.000000 8 H 2.468441 1.089071 0.000000 9 C 4.007890 2.559207 3.539173 0.000000 10 C 3.490738 1.515003 2.214658 1.558426 0.000000 11 H 4.924484 3.326730 4.215230 1.095509 2.211879 12 H 4.525702 3.278718 4.218592 1.098919 2.183267 13 H 3.846967 2.125007 2.574593 2.183269 1.098918 14 H 4.284274 2.144624 2.486384 2.211878 1.095506 15 C 3.492785 2.317603 2.721029 3.205551 2.847977 16 H 3.172311 2.530445 2.633136 4.061680 3.507717 17 C 3.956705 3.027003 3.767728 2.848061 3.205563 18 H 4.093631 3.707759 4.482199 3.507721 4.061625 19 O 4.654505 3.027323 3.184222 3.612467 3.077584 20 O 5.232358 3.928436 4.622498 3.077628 3.612470 21 C 5.544874 3.859839 4.282582 3.429390 3.429380 22 H 6.498321 4.876131 5.192228 4.497455 4.497446 23 H 5.832283 3.919393 4.363902 3.083143 3.083158 11 12 13 14 15 11 H 0.000000 12 H 1.748512 0.000000 13 H 2.909984 2.283739 0.000000 14 H 2.369229 2.909980 1.748511 0.000000 15 C 3.326523 4.284851 3.897167 2.788366 0.000000 16 H 4.334716 5.092367 4.448309 3.523492 1.077273 17 C 2.788465 3.897265 4.284866 3.326510 1.388827 18 H 3.523532 4.448329 5.092312 4.334662 2.212961 19 O 3.418701 4.666715 4.066251 2.499477 1.392990 20 O 2.499551 4.066311 4.666727 3.418699 2.264790 21 C 2.822652 4.424471 4.424461 2.822634 2.263585 22 H 3.798023 5.463610 5.463600 3.798007 3.065892 23 H 2.340574 3.924221 3.924240 2.340605 2.943721 16 17 18 19 20 16 H 0.000000 17 C 2.212936 0.000000 18 H 2.690492 1.077269 0.000000 19 O 2.082272 2.264778 3.242458 0.000000 20 O 3.242428 1.392968 2.082271 2.296079 0.000000 21 C 3.210254 2.263567 3.210271 1.424945 1.424948 22 H 3.852334 3.065861 3.852362 2.072350 2.072346 23 H 3.938871 2.943711 3.938861 2.075208 2.075201 21 22 23 21 C 0.000000 22 H 1.098094 0.000000 23 H 1.098730 1.799545 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 -1.194068 1.364939 0.079507 2 1 0 -1.089028 2.445099 -0.011574 3 6 0 -2.110586 0.704034 -0.723619 4 1 0 -2.650987 1.244201 -1.498611 5 6 0 -2.110600 -0.704023 -0.723622 6 1 0 -2.651018 -1.244176 -1.498610 7 6 0 -1.194028 -1.364934 0.079460 8 1 0 -1.089036 -2.445101 -0.011603 9 6 0 -0.787432 0.779203 1.416210 10 6 0 -0.787412 -0.779223 1.416187 11 1 0 0.186838 1.184613 1.710456 12 1 0 -1.499505 1.141837 2.170578 13 1 0 -1.499478 -1.141902 2.170538 14 1 0 0.186866 -1.184617 1.710419 15 6 0 0.758167 -0.694434 -0.974413 16 1 0 0.505805 -1.345268 -1.794929 17 6 0 0.758194 0.694393 -0.974460 18 1 0 0.505723 1.345224 -1.794939 19 8 0 1.813756 -1.148032 -0.186757 20 8 0 1.813735 1.148047 -0.186811 21 6 0 2.400292 0.000025 0.420210 22 1 0 3.484247 0.000037 0.244561 23 1 0 2.194475 0.000057 1.499491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093562 1.0139419 0.9497318 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 650.6368068513 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000143 0.002121 -0.000029 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=164758057. 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) = -500.488665561 A.U. after 11 cycles NFock= 11 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 0.000352848 0.000044592 -0.000027843 2 1 -0.000033532 0.000005937 0.000011771 3 6 -0.000038096 -0.000063209 0.000008010 4 1 0.000015534 -0.000006967 0.000024364 5 6 -0.000045359 0.000065494 0.000007682 6 1 0.000015207 0.000007327 0.000024094 7 6 0.000359145 -0.000048287 -0.000025280 8 1 -0.000035403 -0.000006192 0.000010189 9 6 -0.000000984 0.000015110 0.000017744 10 6 0.000000342 -0.000014533 0.000016509 11 1 -0.000009903 0.000089980 0.000076672 12 1 0.000023752 0.000002705 -0.000048767 13 1 0.000024267 -0.000003068 -0.000048448 14 1 -0.000011408 -0.000089498 0.000077741 15 6 -0.000289814 -0.000243875 0.000048125 16 1 0.000053127 0.000006356 0.000047290 17 6 -0.000279125 0.000244134 0.000053340 18 1 0.000051025 -0.000006077 0.000045234 19 8 -0.000162098 -0.000157702 0.000215390 20 8 -0.000166572 0.000156644 0.000214865 21 6 -0.000092306 0.000000214 -0.000604845 22 1 0.000071493 0.000000591 -0.000029195 23 1 0.000197859 0.000000324 -0.000114644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604845 RMS 0.000133801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324514 RMS 0.000062252 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 --- -0.04201 0.00052 0.00119 0.00208 0.00370 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01822 0.01976 0.02290 0.02364 0.02508 Eigenvalues --- 0.02903 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04284 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09324 0.11184 Eigenvalues --- 0.11770 0.12149 0.12713 0.15476 0.16220 Eigenvalues --- 0.16905 0.18876 0.22984 0.23901 0.25514 Eigenvalues --- 0.26023 0.27568 0.28223 0.29810 0.30386 Eigenvalues --- 0.30983 0.32064 0.33284 0.33970 0.35161 Eigenvalues --- 0.35181 0.36041 0.36144 0.38804 0.38925 Eigenvalues --- 0.40717 0.40975 0.43207 Eigenvectors required to have negative eigenvalues: R4 R11 D77 D79 D86 1 -0.56344 -0.56313 0.17308 -0.17307 0.14708 D82 R20 D73 D75 D4 1 -0.14708 0.13291 -0.11384 0.11382 -0.10525 RFO step: Lambda0=2.413318980D-06 Lambda=-8.01612160D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186858 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R2 2.61972 -0.00006 0.00000 0.00046 0.00046 2.62017 R3 2.86293 -0.00003 0.00000 0.00029 0.00029 2.86322 R4 4.37985 0.00024 0.00000 -0.00283 -0.00283 4.37701 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R7 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R8 2.61974 -0.00007 0.00000 0.00039 0.00039 2.62013 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86294 -0.00004 0.00000 0.00025 0.00025 2.86319 R11 4.37964 0.00024 0.00000 -0.00199 -0.00198 4.37765 R12 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R13 2.07021 0.00002 0.00000 0.00003 0.00002 2.07024 R14 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R15 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R16 2.07021 0.00002 0.00000 0.00004 0.00004 2.07024 R17 4.42304 0.00003 0.00000 0.01178 0.01178 4.43482 R18 4.42310 0.00003 0.00000 0.01172 0.01172 4.43482 R19 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03576 R20 2.62450 -0.00016 0.00000 0.00068 0.00069 2.62519 R21 2.63237 -0.00001 0.00000 -0.00022 -0.00022 2.63215 R22 2.03574 -0.00002 0.00000 0.00004 0.00004 2.03578 R23 2.63233 -0.00001 0.00000 -0.00011 -0.00011 2.63222 R24 2.69275 -0.00032 0.00000 -0.00111 -0.00112 2.69164 R25 2.69276 -0.00032 0.00000 -0.00114 -0.00114 2.69162 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07630 0.00007 0.00000 -0.00015 -0.00015 2.07615 A1 2.08077 -0.00001 0.00000 -0.00007 -0.00007 2.08070 A2 2.01680 -0.00001 0.00000 -0.00043 -0.00043 2.01637 A3 1.73927 -0.00002 0.00000 0.00048 0.00048 1.73975 A4 2.09935 0.00002 0.00000 -0.00036 -0.00036 2.09899 A5 1.72694 0.00007 0.00000 0.00054 0.00055 1.72748 A6 1.63412 -0.00006 0.00000 0.00092 0.00092 1.63505 A7 2.09926 0.00001 0.00000 0.00010 0.00010 2.09935 A8 2.06775 -0.00002 0.00000 -0.00025 -0.00025 2.06750 A9 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A10 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A11 2.06773 -0.00002 0.00000 -0.00019 -0.00019 2.06754 A12 2.09926 0.00001 0.00000 0.00007 0.00007 2.09933 A13 2.08076 -0.00001 0.00000 -0.00003 -0.00003 2.08073 A14 2.09933 0.00002 0.00000 -0.00028 -0.00028 2.09905 A15 1.72700 0.00007 0.00000 0.00036 0.00036 1.72736 A16 2.01678 -0.00001 0.00000 -0.00038 -0.00038 2.01640 A17 1.73931 -0.00002 0.00000 0.00044 0.00044 1.73975 A18 1.63413 -0.00006 0.00000 0.00078 0.00078 1.63491 A19 1.96776 0.00000 0.00000 -0.00017 -0.00017 1.96759 A20 1.90987 0.00000 0.00000 0.00061 0.00061 1.91047 A21 1.87987 -0.00001 0.00000 -0.00022 -0.00022 1.87965 A22 1.94987 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A23 1.90711 -0.00001 0.00000 0.00028 0.00028 1.90739 A24 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A25 1.96776 0.00000 0.00000 -0.00017 -0.00017 1.96758 A26 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A27 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A28 1.90711 -0.00001 0.00000 0.00027 0.00027 1.90738 A29 1.94987 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A30 1.84395 0.00003 0.00000 0.00036 0.00036 1.84431 A31 2.15475 0.00002 0.00000 0.00105 0.00104 2.15579 A32 2.15473 0.00002 0.00000 0.00109 0.00109 2.15582 A33 1.54503 -0.00007 0.00000 -0.00046 -0.00046 1.54457 A34 1.86433 -0.00002 0.00000 -0.00015 -0.00015 1.86418 A35 1.86187 0.00011 0.00000 0.00294 0.00294 1.86481 A36 2.21947 0.00003 0.00000 -0.00094 -0.00094 2.21852 A37 1.99486 -0.00001 0.00000 -0.00009 -0.00009 1.99476 A38 1.90248 -0.00002 0.00000 -0.00021 -0.00021 1.90227 A39 1.86427 -0.00002 0.00000 0.00005 0.00005 1.86433 A40 1.54494 -0.00007 0.00000 -0.00016 -0.00016 1.54478 A41 1.86181 0.00011 0.00000 0.00302 0.00302 1.86483 A42 2.21952 0.00003 0.00000 -0.00110 -0.00110 2.21842 A43 1.90252 -0.00002 0.00000 -0.00031 -0.00031 1.90220 A44 1.99489 -0.00001 0.00000 -0.00019 -0.00020 1.99470 A45 1.86546 -0.00006 0.00000 -0.00002 -0.00002 1.86544 A46 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A47 1.87362 0.00017 0.00000 0.00069 0.00069 1.87431 A48 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91616 A49 1.91913 -0.00013 0.00000 -0.00115 -0.00115 1.91798 A50 1.91578 -0.00001 0.00000 0.00039 0.00039 1.91618 A51 1.91912 -0.00013 0.00000 -0.00112 -0.00112 1.91800 A52 1.91988 0.00011 0.00000 0.00081 0.00081 1.92069 A53 1.06136 -0.00005 0.00000 -0.00405 -0.00405 1.05731 A54 1.82268 0.00011 0.00000 0.00105 0.00105 1.82373 A55 1.82263 0.00011 0.00000 0.00108 0.00108 1.82371 D1 0.09822 -0.00001 0.00000 0.00005 0.00005 0.09827 D2 2.99618 0.00000 0.00000 0.00075 0.00074 2.99693 D3 2.78648 0.00000 0.00000 -0.00219 -0.00219 2.78429 D4 -0.59874 0.00001 0.00000 -0.00149 -0.00149 -0.60023 D5 -1.75901 -0.00003 0.00000 -0.00085 -0.00085 -1.75986 D6 1.13895 -0.00002 0.00000 -0.00015 -0.00015 1.13880 D7 -3.01195 0.00001 0.00000 -0.00063 -0.00063 -3.01258 D8 -0.83058 -0.00001 0.00000 -0.00136 -0.00137 -0.83195 D9 1.16584 0.00002 0.00000 -0.00072 -0.00072 1.16512 D10 0.56714 0.00000 0.00000 0.00144 0.00144 0.56859 D11 2.74851 -0.00001 0.00000 0.00071 0.00070 2.74921 D12 -1.53825 0.00002 0.00000 0.00135 0.00135 -1.53690 D13 -1.22288 -0.00005 0.00000 0.00031 0.00031 -1.22257 D14 0.95849 -0.00006 0.00000 -0.00043 -0.00043 0.95806 D15 2.95492 -0.00003 0.00000 0.00021 0.00021 2.95513 D16 -3.11344 -0.00001 0.00000 -0.00027 -0.00027 -3.11370 D17 -0.86936 -0.00001 0.00000 -0.00148 -0.00148 -0.87085 D18 1.13703 -0.00003 0.00000 -0.00140 -0.00140 1.13563 D19 -0.98635 0.00000 0.00000 -0.00004 -0.00004 -0.98639 D20 1.25772 0.00000 0.00000 -0.00125 -0.00125 1.25647 D21 -3.01907 -0.00002 0.00000 -0.00117 -0.00117 -3.02024 D22 1.13305 0.00002 0.00000 -0.00011 -0.00011 1.13295 D23 -2.90606 0.00002 0.00000 -0.00133 -0.00133 -2.90738 D24 -0.89966 0.00000 0.00000 -0.00125 -0.00125 -0.90091 D25 -2.89928 -0.00001 0.00000 -0.00066 -0.00066 -2.89993 D26 -0.00006 0.00000 0.00000 0.00014 0.00014 0.00008 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 2.89921 0.00001 0.00000 0.00080 0.00080 2.90001 D29 -2.99622 0.00000 0.00000 -0.00060 -0.00060 -2.99682 D30 0.59883 -0.00001 0.00000 0.00122 0.00122 0.60005 D31 -1.13890 0.00002 0.00000 0.00015 0.00015 -1.13876 D32 -0.09831 0.00001 0.00000 0.00023 0.00023 -0.09808 D33 -2.78644 0.00000 0.00000 0.00205 0.00205 -2.78440 D34 1.75901 0.00003 0.00000 0.00098 0.00098 1.75999 D35 -0.56718 0.00000 0.00000 -0.00115 -0.00115 -0.56832 D36 1.53822 -0.00002 0.00000 -0.00105 -0.00105 1.53716 D37 -2.74854 0.00001 0.00000 -0.00042 -0.00041 -2.74896 D38 3.01204 -0.00001 0.00000 0.00052 0.00052 3.01256 D39 -1.16575 -0.00002 0.00000 0.00061 0.00061 -1.16514 D40 0.83068 0.00001 0.00000 0.00125 0.00125 0.83193 D41 1.22292 0.00005 0.00000 -0.00031 -0.00031 1.22262 D42 -2.95487 0.00003 0.00000 -0.00022 -0.00021 -2.95508 D43 -0.95844 0.00006 0.00000 0.00042 0.00042 -0.95802 D44 -1.25778 0.00000 0.00000 0.00128 0.00128 -1.25650 D45 0.98628 0.00000 0.00000 0.00007 0.00007 0.98635 D46 3.01901 0.00002 0.00000 0.00119 0.00119 3.02020 D47 0.86932 0.00001 0.00000 0.00148 0.00148 0.87080 D48 3.11339 0.00001 0.00000 0.00028 0.00028 3.11366 D49 -1.13707 0.00003 0.00000 0.00140 0.00140 -1.13568 D50 2.90600 -0.00002 0.00000 0.00133 0.00133 2.90734 D51 -1.13312 -0.00002 0.00000 0.00013 0.00013 -1.13299 D52 0.89961 0.00000 0.00000 0.00125 0.00125 0.90086 D53 0.00000 0.00000 0.00000 -0.00015 -0.00015 -0.00014 D54 -2.08972 0.00001 0.00000 0.00003 0.00003 -2.08969 D55 2.15940 -0.00001 0.00000 -0.00009 -0.00009 2.15931 D56 -2.15940 0.00001 0.00000 -0.00019 -0.00019 -2.15958 D57 2.03407 0.00003 0.00000 -0.00001 -0.00001 2.03406 D58 0.00000 0.00000 0.00000 -0.00013 -0.00013 -0.00014 D59 2.08973 -0.00001 0.00000 -0.00034 -0.00034 2.08939 D60 0.00001 0.00000 0.00000 -0.00016 -0.00016 -0.00016 D61 -2.03406 -0.00003 0.00000 -0.00029 -0.00029 -2.03435 D62 -1.77947 0.00005 0.00000 0.00551 0.00551 -1.77396 D63 0.41223 0.00004 0.00000 0.00515 0.00515 0.41739 D64 2.48426 0.00004 0.00000 0.00527 0.00527 2.48953 D65 1.77948 -0.00005 0.00000 -0.00531 -0.00532 1.77417 D66 -0.41222 -0.00004 0.00000 -0.00496 -0.00496 -0.41718 D67 -2.48425 -0.00004 0.00000 -0.00506 -0.00506 -2.48930 D68 -0.44623 -0.00004 0.00000 -0.00516 -0.00516 -0.45139 D69 1.27611 0.00002 0.00000 -0.00517 -0.00517 1.27093 D70 0.44622 0.00004 0.00000 0.00508 0.00507 0.45130 D71 -1.27620 -0.00002 0.00000 0.00514 0.00514 -1.27107 D72 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D73 -1.76726 0.00010 0.00000 0.00065 0.00065 -1.76661 D74 2.00551 0.00011 0.00000 0.00337 0.00337 2.00888 D75 1.76747 -0.00010 0.00000 -0.00119 -0.00119 1.76628 D76 0.00018 0.00000 0.00000 -0.00052 -0.00052 -0.00034 D77 -2.51024 0.00001 0.00000 0.00221 0.00221 -2.50803 D78 -2.00552 -0.00011 0.00000 -0.00327 -0.00327 -2.00879 D79 2.51037 -0.00001 0.00000 -0.00260 -0.00260 2.50777 D80 -0.00004 0.00000 0.00000 0.00013 0.00012 0.00008 D81 -1.90742 -0.00008 0.00000 -0.00188 -0.00188 -1.90930 D82 2.69903 -0.00005 0.00000 -0.00275 -0.00275 2.69628 D83 0.09972 -0.00005 0.00000 -0.00063 -0.00063 0.09909 D84 1.90741 0.00008 0.00000 0.00191 0.00191 1.90932 D85 -0.09965 0.00005 0.00000 0.00043 0.00043 -0.09922 D86 -2.69916 0.00005 0.00000 0.00312 0.00312 -2.69603 D87 -0.15954 0.00006 0.00000 0.00080 0.00080 -0.15874 D88 -2.24101 -0.00002 0.00000 -0.00029 -0.00029 -2.24130 D89 1.92782 -0.00007 0.00000 -0.00079 -0.00079 1.92704 D90 0.15951 -0.00006 0.00000 -0.00072 -0.00072 0.15879 D91 2.24099 0.00002 0.00000 0.00035 0.00035 2.24134 D92 -1.92786 0.00007 0.00000 0.00089 0.00089 -1.92697 D93 -1.57959 -0.00002 0.00000 0.00218 0.00218 -1.57741 D94 -0.47978 -0.00003 0.00000 -0.00172 -0.00171 -0.48150 D95 0.47982 0.00003 0.00000 0.00166 0.00166 0.48148 D96 1.57963 0.00002 0.00000 -0.00224 -0.00224 1.57740 D97 2.59170 0.00001 0.00000 0.00195 0.00195 2.59364 D98 -2.59168 -0.00001 0.00000 -0.00195 -0.00195 -2.59363 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009947 0.001800 NO RMS Displacement 0.001868 0.001200 NO Predicted change in Energy=-2.801316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176200 -1.364665 0.117023 2 1 0 1.074355 -2.444949 0.023726 3 6 0 2.118700 -0.704449 -0.656469 4 1 0 2.684314 -1.245328 -1.412729 5 6 0 2.118901 0.703342 -0.657145 6 1 0 2.684675 1.243326 -1.413928 7 6 0 1.176687 1.364616 0.115755 8 1 0 1.075091 2.444825 0.021342 9 6 0 0.728276 -0.778416 1.440412 10 6 0 0.728450 0.779779 1.439647 11 1 0 -0.255030 -1.182739 1.704608 12 1 0 1.416611 -1.141039 2.216449 13 1 0 1.416746 1.143007 2.215438 14 1 0 -0.254806 1.184586 1.703312 15 6 0 -0.740011 0.694165 -0.999225 16 1 0 -0.460352 1.343723 -1.811873 17 6 0 -0.740070 -0.695025 -0.998481 18 1 0 -0.460719 -1.345392 -1.810598 19 8 0 -1.822687 1.147907 -0.249537 20 8 0 -1.822897 -1.147793 -0.248361 21 6 0 -2.430327 0.000406 0.335955 22 1 0 -3.507375 0.000403 0.122457 23 1 0 -2.261582 0.000960 1.421569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089077 0.000000 3 C 1.386536 2.140715 0.000000 4 H 2.151462 2.468696 1.088301 0.000000 5 C 2.400974 3.386206 1.407791 2.165158 0.000000 6 H 3.379485 4.273563 2.165155 2.488653 1.088303 7 C 2.729282 3.812050 2.400989 3.379498 1.386516 8 H 3.812033 4.889775 3.386218 4.273568 2.140712 9 C 1.515151 2.214521 2.517074 3.490631 2.920478 10 C 2.558995 3.538835 2.920519 4.007806 2.517088 11 H 2.145214 2.487127 3.382017 4.285026 3.843271 12 H 2.124946 2.573976 2.989515 3.845631 3.486043 13 H 3.278662 4.218324 3.486213 4.524871 2.989659 14 H 3.326074 4.214403 3.843246 4.924694 3.381987 15 C 3.025996 3.767279 3.200911 3.957097 2.879320 16 H 3.705982 4.480935 3.490196 4.092850 2.897591 17 C 2.316216 2.720162 2.879171 3.492970 3.200884 18 H 2.528952 2.632532 2.897624 3.171679 3.490302 19 O 3.929466 4.623433 4.373939 5.233893 3.987468 20 O 3.029046 3.186019 3.987392 4.656202 4.373966 21 C 3.862432 4.284862 4.709073 5.547008 4.709123 22 H 4.878454 5.194396 5.723309 6.499666 5.723364 23 H 3.922387 4.366339 4.899257 5.835098 4.899289 6 7 8 9 10 6 H 0.000000 7 C 2.151434 0.000000 8 H 2.468676 1.089076 0.000000 9 C 4.007766 2.558980 3.538831 0.000000 10 C 3.490642 1.515137 2.214526 1.558195 0.000000 11 H 4.924726 3.326153 4.214479 1.095522 2.211089 12 H 4.524690 3.278534 4.218240 1.098878 2.183238 13 H 3.845777 2.124949 2.574008 2.183236 1.098881 14 H 4.284995 2.145209 2.487137 2.211095 1.095526 15 C 3.493141 2.316553 2.720472 3.205650 2.848122 16 H 3.171693 2.529048 2.632620 4.061240 3.507657 17 C 3.957105 3.026153 3.767427 2.848017 3.205630 18 H 4.092959 3.706222 4.481124 3.507740 4.061351 19 O 4.656310 3.029298 3.186298 3.615807 3.081746 20 O 5.233947 3.929668 4.623633 3.081701 3.615837 21 C 5.547088 3.862655 4.285105 3.435573 3.435611 22 H 6.499756 4.878685 5.194654 4.503811 4.503846 23 H 5.835150 3.922551 4.366521 3.089828 3.089850 11 12 13 14 15 11 H 0.000000 12 H 1.748743 0.000000 13 H 2.909447 2.284046 0.000000 14 H 2.367325 2.909548 1.748739 0.000000 15 C 3.326964 4.284804 3.897065 2.789201 0.000000 16 H 4.334836 5.091601 4.447810 3.524783 1.077280 17 C 2.789233 3.896919 4.284798 3.326876 1.389190 18 H 3.524974 4.447835 5.091755 4.334830 2.212719 19 O 3.421716 4.670483 4.070633 2.504639 1.392875 20 O 2.504698 4.070595 4.670477 3.421685 2.264785 21 C 2.829303 4.431487 4.431474 2.829282 2.263001 22 H 3.805361 5.471136 5.471114 3.805338 3.065580 23 H 2.346808 3.932569 3.932505 2.346806 2.942101 16 17 18 19 20 16 H 0.000000 17 C 2.212767 0.000000 18 H 2.689115 1.077288 0.000000 19 O 2.082113 2.264812 3.241667 0.000000 20 O 3.241721 1.392909 2.082105 2.295700 0.000000 21 C 3.209122 2.263031 3.209084 1.424354 1.424344 22 H 3.851038 3.065632 3.850972 2.072033 2.072035 23 H 3.937333 2.942115 3.937345 2.073816 2.073824 21 22 23 21 C 0.000000 22 H 1.098005 0.000000 23 H 1.098651 1.799915 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 -1.194142 1.364634 0.078713 2 1 0 -1.089293 2.444890 -0.011532 3 6 0 -2.110154 0.704056 -0.725675 4 1 0 -2.650142 1.244607 -1.500670 5 6 0 -2.110250 -0.703734 -0.725820 6 1 0 -2.650314 -1.244046 -1.500930 7 6 0 -1.194424 -1.364648 0.078470 8 1 0 -1.089658 -2.444885 -0.012073 9 6 0 -0.790781 0.778919 1.416592 10 6 0 -0.790835 -0.779276 1.416416 11 1 0 0.183097 1.183414 1.713435 12 1 0 -1.504754 1.141787 2.168989 13 1 0 -1.504720 -1.142259 2.168845 14 1 0 0.183056 -1.183911 1.713035 15 6 0 0.758520 -0.694481 -0.971912 16 1 0 0.506287 -1.344367 -1.793227 17 6 0 0.758471 0.694709 -0.971697 18 1 0 0.506451 1.344748 -1.792967 19 8 0 1.815493 -1.147860 -0.186193 20 8 0 1.815527 1.147840 -0.185886 21 6 0 2.403104 -0.000093 0.418894 22 1 0 3.486702 -0.000093 0.241607 23 1 0 2.198076 -0.000248 1.498244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100624 1.0129598 0.9488562 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 650.5605519011 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000062 0.000344 0.000017 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668680 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110287 0.000010998 0.000024534 2 1 -0.000029870 0.000006071 -0.000014767 3 6 -0.000037562 -0.000053721 0.000006245 4 1 0.000004882 -0.000004601 0.000008010 5 6 -0.000029809 0.000052969 0.000003108 6 1 0.000005091 0.000004302 0.000008338 7 6 0.000099611 -0.000009349 0.000022658 8 1 -0.000026890 -0.000005585 -0.000013317 9 6 -0.000006649 -0.000002331 -0.000037674 10 6 -0.000006162 0.000002043 -0.000033497 11 1 0.000002995 0.000010475 0.000047580 12 1 0.000012323 -0.000000466 -0.000006417 13 1 0.000011792 0.000000175 -0.000006463 14 1 0.000004783 -0.000010604 0.000046144 15 6 -0.000047651 -0.000131519 -0.000032290 16 1 0.000021494 0.000017868 0.000030277 17 6 -0.000062659 0.000133002 -0.000037018 18 1 0.000025292 -0.000017710 0.000033429 19 8 0.000011603 0.000069786 -0.000021422 20 8 0.000013393 -0.000070318 -0.000019590 21 6 -0.000095720 -0.000000686 -0.000003856 22 1 0.000003214 -0.000000504 -0.000014703 23 1 0.000016211 -0.000000295 0.000010690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133002 RMS 0.000039841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050688 RMS 0.000013006 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04018 0.00053 0.00103 0.00208 0.00370 Eigenvalues --- 0.00462 0.01368 0.01438 0.01478 0.01492 Eigenvalues --- 0.01811 0.01976 0.02290 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05477 0.06162 0.06462 Eigenvalues --- 0.08225 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11771 0.12149 0.12714 0.15477 0.16192 Eigenvalues --- 0.16905 0.18894 0.23027 0.23901 0.25515 Eigenvalues --- 0.26020 0.27565 0.28223 0.29802 0.30386 Eigenvalues --- 0.30982 0.32062 0.33288 0.33981 0.35161 Eigenvalues --- 0.35181 0.36041 0.36144 0.38804 0.38925 Eigenvalues --- 0.40717 0.40982 0.43201 Eigenvectors required to have negative eigenvalues: R11 R4 D77 D79 D82 1 -0.56786 -0.56534 0.17007 -0.16867 -0.14656 D86 R20 D75 D73 D30 1 0.14528 0.13203 0.11874 -0.11688 0.10503 RFO step: Lambda0=2.327686068D-07 Lambda=-1.02920135D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122754 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R2 2.62017 -0.00004 0.00000 0.00007 0.00007 2.62024 R3 2.86322 -0.00001 0.00000 -0.00014 -0.00014 2.86308 R4 4.37701 0.00004 0.00000 0.00016 0.00016 4.37717 R5 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R6 2.66034 0.00003 0.00000 -0.00007 -0.00006 2.66027 R7 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05658 R8 2.62013 -0.00004 0.00000 0.00029 0.00029 2.62043 R9 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R10 2.86319 -0.00001 0.00000 0.00002 0.00002 2.86322 R11 4.37765 0.00004 0.00000 -0.00354 -0.00354 4.37411 R12 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R13 2.07024 0.00002 0.00000 0.00005 0.00005 2.07029 R14 2.07658 0.00000 0.00000 0.00004 0.00004 2.07662 R15 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R16 2.07024 0.00002 0.00000 0.00001 0.00001 2.07025 R17 4.43482 0.00001 0.00000 0.00889 0.00889 4.44372 R18 4.43482 0.00002 0.00000 0.00904 0.00904 4.44386 R19 2.03576 -0.00001 0.00000 0.00002 0.00002 2.03578 R20 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R21 2.63215 0.00002 0.00000 0.00024 0.00024 2.63240 R22 2.03578 -0.00001 0.00000 -0.00007 -0.00007 2.03571 R23 2.63222 0.00002 0.00000 -0.00015 -0.00015 2.63207 R24 2.69164 0.00003 0.00000 0.00028 0.00028 2.69191 R25 2.69162 0.00003 0.00000 0.00040 0.00040 2.69202 R26 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R27 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 A1 2.08070 0.00000 0.00000 0.00021 0.00021 2.08091 A2 2.01637 0.00000 0.00000 0.00012 0.00012 2.01649 A3 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A4 2.09899 0.00000 0.00000 -0.00014 -0.00015 2.09884 A5 1.72748 0.00000 0.00000 -0.00042 -0.00042 1.72706 A6 1.63505 0.00000 0.00000 0.00051 0.00051 1.63556 A7 2.09935 0.00000 0.00000 -0.00002 -0.00002 2.09934 A8 2.06750 0.00000 0.00000 0.00002 0.00002 2.06752 A9 2.09046 0.00000 0.00000 0.00007 0.00007 2.09052 A10 2.09045 0.00001 0.00000 0.00011 0.00011 2.09056 A11 2.06754 0.00000 0.00000 -0.00025 -0.00025 2.06729 A12 2.09933 0.00000 0.00000 0.00010 0.00010 2.09944 A13 2.08073 0.00000 0.00000 0.00008 0.00008 2.08080 A14 2.09905 0.00000 0.00000 -0.00053 -0.00054 2.09851 A15 1.72736 0.00000 0.00000 0.00031 0.00031 1.72767 A16 2.01640 0.00000 0.00000 -0.00006 -0.00006 2.01634 A17 1.73975 -0.00001 0.00000 -0.00048 -0.00048 1.73927 A18 1.63491 0.00000 0.00000 0.00134 0.00134 1.63625 A19 1.96759 0.00000 0.00000 -0.00008 -0.00008 1.96751 A20 1.91047 0.00001 0.00000 0.00063 0.00063 1.91111 A21 1.87965 -0.00001 0.00000 -0.00018 -0.00018 1.87946 A22 1.94904 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A23 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A24 1.84433 0.00000 0.00000 -0.00012 -0.00012 1.84421 A25 1.96758 0.00000 0.00000 -0.00004 -0.00004 1.96755 A26 1.87966 -0.00001 0.00000 -0.00033 -0.00033 1.87934 A27 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A28 1.90738 0.00000 0.00000 -0.00010 -0.00010 1.90728 A29 1.94904 -0.00001 0.00000 -0.00016 -0.00016 1.94888 A30 1.84431 0.00000 0.00000 -0.00003 -0.00003 1.84429 A31 2.15579 0.00001 0.00000 0.00019 0.00018 2.15597 A32 2.15582 0.00001 0.00000 -0.00005 -0.00006 2.15576 A33 1.54457 -0.00002 0.00000 0.00010 0.00010 1.54467 A34 1.86418 0.00000 0.00000 0.00047 0.00047 1.86465 A35 1.86481 0.00000 0.00000 0.00083 0.00083 1.86563 A36 2.21852 0.00001 0.00000 -0.00034 -0.00034 2.21819 A37 1.99476 -0.00002 0.00000 -0.00040 -0.00040 1.99436 A38 1.90227 0.00002 0.00000 -0.00010 -0.00010 1.90217 A39 1.86433 0.00000 0.00000 -0.00035 -0.00035 1.86397 A40 1.54478 -0.00002 0.00000 -0.00112 -0.00112 1.54366 A41 1.86483 0.00000 0.00000 0.00064 0.00064 1.86547 A42 2.21842 0.00001 0.00000 0.00028 0.00028 2.21870 A43 1.90220 0.00002 0.00000 0.00029 0.00029 1.90250 A44 1.99470 -0.00002 0.00000 0.00000 0.00000 1.99469 A45 1.86544 -0.00001 0.00000 0.00005 0.00005 1.86549 A46 1.86546 -0.00002 0.00000 -0.00002 -0.00002 1.86543 A47 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A48 1.91616 0.00000 0.00000 0.00003 0.00003 1.91619 A49 1.91798 -0.00001 0.00000 -0.00003 -0.00003 1.91795 A50 1.91618 0.00000 0.00000 -0.00007 -0.00007 1.91611 A51 1.91800 -0.00001 0.00000 -0.00016 -0.00016 1.91785 A52 1.92069 0.00002 0.00000 0.00021 0.00021 1.92090 A53 1.05731 -0.00001 0.00000 -0.00252 -0.00252 1.05479 A54 1.82373 0.00001 0.00000 -0.00033 -0.00033 1.82340 A55 1.82371 0.00001 0.00000 -0.00013 -0.00013 1.82358 D1 0.09827 -0.00001 0.00000 -0.00121 -0.00121 0.09706 D2 2.99693 -0.00001 0.00000 -0.00088 -0.00088 2.99605 D3 2.78429 0.00000 0.00000 -0.00072 -0.00072 2.78358 D4 -0.60023 0.00000 0.00000 -0.00039 -0.00039 -0.60062 D5 -1.75986 0.00000 0.00000 -0.00041 -0.00041 -1.76027 D6 1.13880 0.00000 0.00000 -0.00008 -0.00008 1.13871 D7 -3.01258 0.00001 0.00000 0.00061 0.00061 -3.01197 D8 -0.83195 0.00001 0.00000 0.00086 0.00085 -0.83110 D9 1.16512 0.00001 0.00000 0.00094 0.00094 1.16606 D10 0.56859 0.00000 0.00000 0.00011 0.00011 0.56870 D11 2.74921 0.00000 0.00000 0.00036 0.00036 2.74957 D12 -1.53690 0.00000 0.00000 0.00044 0.00044 -1.53646 D13 -1.22257 0.00000 0.00000 0.00033 0.00033 -1.22225 D14 0.95806 0.00000 0.00000 0.00057 0.00057 0.95862 D15 2.95513 0.00000 0.00000 0.00065 0.00065 2.95578 D16 -3.11370 0.00000 0.00000 0.00001 0.00001 -3.11370 D17 -0.87085 0.00001 0.00000 -0.00018 -0.00018 -0.87103 D18 1.13563 -0.00002 0.00000 -0.00047 -0.00047 1.13516 D19 -0.98639 0.00000 0.00000 -0.00004 -0.00004 -0.98643 D20 1.25647 0.00000 0.00000 -0.00023 -0.00022 1.25624 D21 -3.02024 -0.00002 0.00000 -0.00052 -0.00052 -3.02076 D22 1.13295 0.00000 0.00000 -0.00015 -0.00015 1.13280 D23 -2.90738 0.00001 0.00000 -0.00033 -0.00033 -2.90772 D24 -0.90091 -0.00002 0.00000 -0.00063 -0.00063 -0.90153 D25 -2.89993 0.00000 0.00000 -0.00031 -0.00031 -2.90025 D26 0.00008 0.00000 0.00000 -0.00049 -0.00049 -0.00041 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.90001 0.00000 0.00000 -0.00017 -0.00017 2.89984 D29 -2.99682 0.00001 0.00000 0.00024 0.00024 -2.99658 D30 0.60005 0.00000 0.00000 0.00153 0.00153 0.60157 D31 -1.13876 0.00000 0.00000 -0.00011 -0.00011 -1.13887 D32 -0.09808 0.00001 0.00000 0.00006 0.00006 -0.09801 D33 -2.78440 0.00000 0.00000 0.00135 0.00135 -2.78304 D34 1.75999 0.00000 0.00000 -0.00029 -0.00029 1.75970 D35 -0.56832 0.00000 0.00000 -0.00173 -0.00173 -0.57005 D36 1.53716 0.00000 0.00000 -0.00209 -0.00209 1.53507 D37 -2.74896 0.00000 0.00000 -0.00197 -0.00197 -2.75093 D38 3.01256 -0.00001 0.00000 -0.00052 -0.00052 3.01204 D39 -1.16514 -0.00001 0.00000 -0.00089 -0.00089 -1.16603 D40 0.83193 -0.00001 0.00000 -0.00077 -0.00077 0.83116 D41 1.22262 0.00000 0.00000 -0.00065 -0.00065 1.22197 D42 -2.95508 0.00000 0.00000 -0.00101 -0.00101 -2.95610 D43 -0.95802 0.00000 0.00000 -0.00089 -0.00089 -0.95891 D44 -1.25650 0.00000 0.00000 0.00045 0.00045 -1.25606 D45 0.98635 0.00000 0.00000 0.00022 0.00023 0.98658 D46 3.02020 0.00002 0.00000 0.00074 0.00074 3.02094 D47 0.87080 -0.00001 0.00000 0.00048 0.00048 0.87128 D48 3.11366 0.00000 0.00000 0.00026 0.00026 3.11392 D49 -1.13568 0.00002 0.00000 0.00077 0.00077 -1.13490 D50 2.90734 -0.00001 0.00000 0.00064 0.00064 2.90798 D51 -1.13299 0.00000 0.00000 0.00042 0.00042 -1.13257 D52 0.90086 0.00002 0.00000 0.00094 0.00094 0.90179 D53 -0.00014 0.00000 0.00000 0.00087 0.00087 0.00073 D54 -2.08969 0.00001 0.00000 0.00137 0.00137 -2.08831 D55 2.15931 0.00001 0.00000 0.00156 0.00156 2.16087 D56 -2.15958 -0.00001 0.00000 0.00020 0.00020 -2.15938 D57 2.03406 0.00000 0.00000 0.00070 0.00070 2.03476 D58 -0.00014 0.00000 0.00000 0.00089 0.00089 0.00076 D59 2.08939 -0.00001 0.00000 0.00050 0.00050 2.08989 D60 -0.00016 0.00000 0.00000 0.00100 0.00100 0.00085 D61 -2.03435 0.00000 0.00000 0.00120 0.00120 -2.03315 D62 -1.77396 0.00001 0.00000 0.00274 0.00274 -1.77122 D63 0.41739 0.00001 0.00000 0.00300 0.00300 0.42039 D64 2.48953 0.00001 0.00000 0.00271 0.00271 2.49224 D65 1.77417 -0.00001 0.00000 -0.00405 -0.00405 1.77012 D66 -0.41718 -0.00001 0.00000 -0.00436 -0.00436 -0.42153 D67 -2.48930 -0.00001 0.00000 -0.00413 -0.00413 -2.49344 D68 -0.45139 -0.00001 0.00000 -0.00339 -0.00339 -0.45478 D69 1.27093 -0.00001 0.00000 -0.00381 -0.00381 1.26713 D70 0.45130 0.00001 0.00000 0.00399 0.00399 0.45529 D71 -1.27107 0.00001 0.00000 0.00475 0.00475 -1.26632 D72 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D73 -1.76661 0.00002 0.00000 0.00161 0.00161 -1.76500 D74 2.00888 0.00001 0.00000 0.00066 0.00066 2.00954 D75 1.76628 -0.00002 0.00000 0.00032 0.00032 1.76660 D76 -0.00034 0.00000 0.00000 0.00198 0.00198 0.00164 D77 -2.50803 -0.00001 0.00000 0.00103 0.00103 -2.50700 D78 -2.00879 -0.00001 0.00000 -0.00121 -0.00121 -2.01000 D79 2.50777 0.00002 0.00000 0.00045 0.00045 2.50822 D80 0.00008 0.00000 0.00000 -0.00050 -0.00050 -0.00042 D81 -1.90930 -0.00001 0.00000 -0.00125 -0.00125 -1.91055 D82 2.69628 0.00002 0.00000 -0.00163 -0.00163 2.69465 D83 0.09909 0.00000 0.00000 -0.00032 -0.00032 0.09878 D84 1.90932 0.00001 0.00000 0.00119 0.00119 1.91051 D85 -0.09922 0.00000 0.00000 0.00113 0.00113 -0.09810 D86 -2.69603 -0.00002 0.00000 0.00021 0.00021 -2.69583 D87 -0.15874 0.00000 0.00000 0.00101 0.00101 -0.15773 D88 -2.24130 0.00000 0.00000 0.00108 0.00108 -2.24022 D89 1.92704 -0.00002 0.00000 0.00081 0.00081 1.92785 D90 0.15879 0.00000 0.00000 -0.00132 -0.00132 0.15747 D91 2.24134 0.00000 0.00000 -0.00132 -0.00132 2.24002 D92 -1.92697 0.00002 0.00000 -0.00120 -0.00120 -1.92817 D93 -1.57741 0.00001 0.00000 0.00143 0.00142 -1.57599 D94 -0.48150 0.00001 0.00000 -0.00128 -0.00128 -0.48278 D95 0.48148 -0.00001 0.00000 0.00132 0.00132 0.48280 D96 1.57740 -0.00001 0.00000 -0.00139 -0.00138 1.57601 D97 2.59364 0.00000 0.00000 0.00127 0.00127 2.59492 D98 -2.59363 0.00000 0.00000 -0.00143 -0.00143 -2.59506 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006808 0.001800 NO RMS Displacement 0.001227 0.001200 NO Predicted change in Energy=-3.982143D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176321 -1.364734 0.117324 2 1 0 1.073909 -2.444926 0.023725 3 6 0 2.118380 -0.704386 -0.656657 4 1 0 2.683978 -1.245304 -1.412906 5 6 0 2.118329 0.703370 -0.657475 6 1 0 2.683873 1.243478 -1.414329 7 6 0 1.175722 1.364317 0.115503 8 1 0 1.073509 2.444460 0.021044 9 6 0 0.729393 -0.778567 1.441002 10 6 0 0.729595 0.779591 1.440171 11 1 0 -0.253625 -1.182730 1.706619 12 1 0 1.418621 -1.141053 2.216339 13 1 0 1.419562 1.142738 2.214522 14 1 0 -0.253109 1.184262 1.706101 15 6 0 -0.739502 0.694344 -0.998406 16 1 0 -0.459881 1.343682 -1.811258 17 6 0 -0.740102 -0.694872 -0.997955 18 1 0 -0.459827 -1.345397 -1.809578 19 8 0 -1.822951 1.148257 -0.249700 20 8 0 -1.823369 -1.147736 -0.248672 21 6 0 -2.431942 0.000668 0.334568 22 1 0 -3.508549 0.000725 0.118869 23 1 0 -2.265185 0.001067 1.420496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089066 0.000000 3 C 1.386572 2.140869 0.000000 4 H 2.151487 2.468871 1.088304 0.000000 5 C 2.400989 3.386239 1.407757 2.165171 0.000000 6 H 3.379562 4.273676 2.165184 2.488782 1.088294 7 C 2.729052 3.811709 2.400911 3.379497 1.386671 8 H 3.811797 4.889387 3.386187 4.273661 2.140894 9 C 1.515077 2.214525 2.516935 3.490421 2.920425 10 C 2.558831 3.538698 2.920206 4.007476 2.516846 11 H 2.145631 2.487493 3.382351 4.285425 3.843499 12 H 2.124760 2.574193 2.989054 3.844920 3.485727 13 H 3.277929 4.217867 3.484808 4.523243 2.988258 14 H 3.326389 4.214543 3.843642 4.925188 3.382524 15 C 3.025729 3.766727 3.200114 3.956547 2.878109 16 H 3.705686 4.480316 3.489287 4.092113 2.896271 17 C 2.316299 2.719771 2.878801 3.492776 3.200255 18 H 2.527906 2.631028 2.896079 3.170312 3.488793 19 O 3.930072 4.623583 4.374014 5.233985 3.987216 20 O 3.029717 3.186082 3.987531 4.656301 4.373866 21 C 3.864075 4.285854 4.710102 5.547860 4.709873 22 H 4.879804 5.195111 5.723718 6.499716 5.723476 23 H 3.925256 4.368455 4.901824 5.837450 4.901672 6 7 8 9 10 6 H 0.000000 7 C 2.151630 0.000000 8 H 2.468992 1.089072 0.000000 9 C 4.007689 2.558927 3.538728 0.000000 10 C 3.490353 1.515150 2.214495 1.558158 0.000000 11 H 4.925007 3.325978 4.214138 1.095548 2.210977 12 H 4.524223 3.278626 4.218331 1.098899 2.183132 13 H 3.844111 2.124720 2.574020 2.183135 1.098885 14 H 4.285610 2.145688 2.487455 2.210947 1.095530 15 C 3.491995 2.314679 2.718306 3.205905 2.848187 16 H 3.170297 2.527456 2.630652 4.061467 3.507826 17 C 3.956535 3.024967 3.766025 2.848672 3.206011 18 H 4.091619 3.704526 4.479432 3.507394 4.060932 19 O 4.655845 3.028546 3.184796 3.617400 3.083354 20 O 5.233726 3.929069 4.622610 3.083485 3.617238 21 C 5.547502 3.863000 4.284694 3.438814 3.438662 22 H 6.499324 4.878707 5.193907 4.507270 4.507143 23 H 5.837208 3.924448 4.367553 3.094470 3.094381 11 12 13 14 15 11 H 0.000000 12 H 1.748702 0.000000 13 H 2.909523 2.283791 0.000000 14 H 2.366992 2.908971 1.748727 0.000000 15 C 3.328159 4.284945 3.896860 2.791228 0.000000 16 H 4.335984 5.091583 4.447425 3.527036 1.077291 17 C 2.790947 3.897543 4.284969 3.328697 1.389216 18 H 3.525993 4.447284 5.090806 4.336117 2.212863 19 O 3.423955 4.672266 4.072629 2.508158 1.393004 20 O 2.507685 4.072692 4.672280 3.424189 2.264979 21 C 2.833376 4.435248 4.435384 2.833604 2.263263 22 H 3.809993 5.475403 5.475603 3.810243 3.065458 23 H 2.351513 3.938049 3.938432 2.351589 2.942691 16 17 18 19 20 16 H 0.000000 17 C 2.212620 0.000000 18 H 2.689080 1.077251 0.000000 19 O 2.081974 2.264855 3.241857 0.000000 20 O 3.241595 1.392831 2.082005 2.295994 0.000000 21 C 3.208938 2.263120 3.209126 1.424500 1.424556 22 H 3.850103 3.065199 3.850410 2.072176 2.072168 23 H 3.937762 2.942637 3.937723 2.073927 2.073903 21 22 23 21 C 0.000000 22 H 1.098002 0.000000 23 H 1.098658 1.800052 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 -1.194672 1.364559 0.077554 2 1 0 -1.089421 2.444678 -0.013713 3 6 0 -2.109781 0.703088 -0.727192 4 1 0 -2.649553 1.243012 -1.502778 5 6 0 -2.109342 -0.704668 -0.726453 6 1 0 -2.648763 -1.245770 -1.501449 7 6 0 -1.193314 -1.364493 0.078767 8 1 0 -1.087682 -2.444708 -0.010981 9 6 0 -0.792728 0.779972 1.416269 10 6 0 -0.792504 -0.778186 1.417152 11 1 0 0.180617 1.184713 1.714614 12 1 0 -1.507939 1.143104 2.167392 13 1 0 -1.508234 -1.140687 2.168066 14 1 0 0.180723 -1.182278 1.716692 15 6 0 0.758402 -0.695179 -0.970310 16 1 0 0.506666 -1.345488 -1.791457 17 6 0 0.758631 0.694037 -0.971372 18 1 0 0.505868 1.343592 -1.792749 19 8 0 1.815961 -1.147954 -0.184802 20 8 0 1.815757 1.148039 -0.186295 21 6 0 2.404500 0.000452 0.418509 22 1 0 3.487801 0.000474 0.239434 23 1 0 2.201023 0.001193 1.498160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100551 1.0126882 0.9486221 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 650.5218284491 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000368 0.000194 -0.000086 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668933 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037612 0.000002733 -0.000008554 2 1 0.000009587 -0.000001624 0.000000282 3 6 0.000022470 0.000014992 -0.000008742 4 1 0.000000709 0.000001600 -0.000000055 5 6 -0.000018519 -0.000009000 0.000000931 6 1 -0.000001033 -0.000000191 -0.000001984 7 6 0.000012505 -0.000015542 0.000004845 8 1 -0.000004250 -0.000000907 -0.000008170 9 6 0.000007518 -0.000004128 0.000020114 10 6 0.000006398 0.000007665 0.000004050 11 1 -0.000006072 -0.000004953 -0.000012004 12 1 -0.000003998 0.000002013 0.000000395 13 1 -0.000003144 -0.000000954 0.000002082 14 1 -0.000013497 0.000006147 -0.000007544 15 6 -0.000033958 0.000028305 0.000002675 16 1 0.000006263 0.000002243 0.000006197 17 6 0.000039477 -0.000033938 0.000027231 18 1 -0.000011697 -0.000002140 -0.000009413 19 8 -0.000007110 -0.000052172 0.000020260 20 8 -0.000022231 0.000054651 0.000014471 21 6 0.000046265 0.000002573 -0.000040113 22 1 0.000001017 0.000002710 -0.000003603 23 1 0.000010912 -0.000000084 -0.000003351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054651 RMS 0.000017427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047215 RMS 0.000006721 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03930 0.00058 0.00118 0.00209 0.00368 Eigenvalues --- 0.00513 0.01368 0.01413 0.01475 0.01492 Eigenvalues --- 0.01795 0.01977 0.02291 0.02353 0.02509 Eigenvalues --- 0.02900 0.03108 0.03312 0.03319 0.03725 Eigenvalues --- 0.04110 0.04284 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05463 0.06154 0.06463 Eigenvalues --- 0.08225 0.08330 0.08876 0.09337 0.11184 Eigenvalues --- 0.11771 0.12150 0.12715 0.15478 0.16203 Eigenvalues --- 0.16906 0.18895 0.23011 0.23902 0.25517 Eigenvalues --- 0.26019 0.27563 0.28224 0.29804 0.30386 Eigenvalues --- 0.30981 0.32064 0.33289 0.33980 0.35161 Eigenvalues --- 0.35181 0.36041 0.36144 0.38804 0.38925 Eigenvalues --- 0.40719 0.40981 0.43202 Eigenvectors required to have negative eigenvalues: R11 R4 D77 D79 D82 1 -0.56778 -0.56227 0.17280 -0.17049 -0.14951 D86 R20 D75 D73 D30 1 0.14733 0.13153 0.11712 -0.11435 0.10653 RFO step: Lambda0=1.152762173D-08 Lambda=-2.14212533D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059207 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05804 0.00000 0.00000 0.00002 0.00002 2.05805 R2 2.62024 0.00002 0.00000 0.00022 0.00022 2.62047 R3 2.86308 0.00000 0.00000 0.00019 0.00019 2.86327 R4 4.37717 -0.00001 0.00000 -0.00393 -0.00393 4.37324 R5 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05657 R6 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R7 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R8 2.62043 -0.00001 0.00000 -0.00028 -0.00028 2.62014 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05803 R10 2.86322 0.00000 0.00000 -0.00018 -0.00018 2.86304 R11 4.37411 -0.00001 0.00000 0.00430 0.00430 4.37841 R12 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R13 2.07029 0.00000 0.00000 -0.00003 -0.00003 2.07026 R14 2.07662 0.00000 0.00000 -0.00004 -0.00004 2.07658 R15 2.07659 0.00000 0.00000 0.00003 0.00003 2.07662 R16 2.07025 0.00000 0.00000 0.00007 0.00007 2.07032 R17 4.44372 0.00000 0.00000 -0.00014 -0.00014 4.44358 R18 4.44386 -0.00001 0.00000 -0.00048 -0.00048 4.44338 R19 2.03578 0.00000 0.00000 -0.00010 -0.00010 2.03568 R20 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R21 2.63240 -0.00002 0.00000 -0.00048 -0.00048 2.63191 R22 2.03571 0.00001 0.00000 0.00010 0.00010 2.03581 R23 2.63207 -0.00001 0.00000 0.00041 0.00041 2.63248 R24 2.69191 -0.00005 0.00000 -0.00001 -0.00001 2.69190 R25 2.69202 -0.00004 0.00000 -0.00030 -0.00030 2.69172 R26 2.07492 0.00000 0.00000 0.00001 0.00001 2.07494 R27 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A1 2.08091 0.00000 0.00000 -0.00018 -0.00018 2.08073 A2 2.01649 0.00000 0.00000 -0.00018 -0.00018 2.01631 A3 1.73925 0.00000 0.00000 0.00002 0.00002 1.73926 A4 2.09884 0.00000 0.00000 -0.00037 -0.00037 2.09847 A5 1.72706 0.00000 0.00000 0.00080 0.00080 1.72786 A6 1.63556 0.00000 0.00000 0.00084 0.00084 1.63640 A7 2.09934 0.00000 0.00000 0.00013 0.00013 2.09947 A8 2.06752 -0.00001 0.00000 -0.00030 -0.00030 2.06721 A9 2.09052 0.00000 0.00000 0.00004 0.00004 2.09057 A10 2.09056 0.00000 0.00000 -0.00005 -0.00005 2.09051 A11 2.06729 0.00001 0.00000 0.00031 0.00031 2.06760 A12 2.09944 0.00000 0.00000 -0.00014 -0.00014 2.09930 A13 2.08080 0.00000 0.00000 0.00012 0.00012 2.08092 A14 2.09851 0.00001 0.00000 0.00051 0.00051 2.09902 A15 1.72767 0.00000 0.00000 -0.00086 -0.00086 1.72681 A16 2.01634 0.00000 0.00000 0.00022 0.00022 2.01656 A17 1.73927 0.00000 0.00000 -0.00007 -0.00007 1.73920 A18 1.63625 0.00000 0.00000 -0.00098 -0.00098 1.63527 A19 1.96751 0.00000 0.00000 0.00005 0.00005 1.96755 A20 1.91111 -0.00001 0.00000 -0.00004 -0.00004 1.91107 A21 1.87946 0.00000 0.00000 -0.00013 -0.00013 1.87933 A22 1.94890 0.00000 0.00000 -0.00001 -0.00002 1.94889 A23 1.90727 0.00000 0.00000 0.00003 0.00003 1.90729 A24 1.84421 0.00000 0.00000 0.00011 0.00011 1.84432 A25 1.96755 0.00000 0.00000 -0.00006 -0.00006 1.96748 A26 1.87934 0.00000 0.00000 0.00020 0.00020 1.87953 A27 1.91112 -0.00001 0.00000 -0.00005 -0.00005 1.91107 A28 1.90728 0.00000 0.00000 -0.00002 -0.00002 1.90726 A29 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A30 1.84429 0.00000 0.00000 -0.00010 -0.00010 1.84419 A31 2.15597 -0.00001 0.00000 -0.00026 -0.00026 2.15571 A32 2.15576 -0.00001 0.00000 0.00028 0.00028 2.15604 A33 1.54467 0.00000 0.00000 -0.00142 -0.00142 1.54326 A34 1.86465 0.00000 0.00000 -0.00094 -0.00094 1.86372 A35 1.86563 0.00001 0.00000 -0.00024 -0.00024 1.86539 A36 2.21819 0.00000 0.00000 0.00077 0.00077 2.21896 A37 1.99436 0.00000 0.00000 0.00045 0.00045 1.99482 A38 1.90217 -0.00001 0.00000 0.00041 0.00041 1.90258 A39 1.86397 0.00000 0.00000 0.00091 0.00091 1.86488 A40 1.54366 0.00000 0.00000 0.00132 0.00133 1.54499 A41 1.86547 0.00001 0.00000 0.00022 0.00022 1.86569 A42 2.21870 0.00000 0.00000 -0.00062 -0.00062 2.21808 A43 1.90250 -0.00002 0.00000 -0.00048 -0.00048 1.90201 A44 1.99469 0.00001 0.00000 -0.00043 -0.00044 1.99426 A45 1.86549 0.00000 0.00000 -0.00006 -0.00006 1.86543 A46 1.86543 0.00001 0.00000 0.00010 0.00010 1.86554 A47 1.87432 0.00001 0.00000 0.00003 0.00003 1.87435 A48 1.91619 0.00000 0.00000 -0.00011 -0.00011 1.91608 A49 1.91795 0.00000 0.00000 -0.00015 -0.00015 1.91780 A50 1.91611 0.00000 0.00000 0.00011 0.00011 1.91622 A51 1.91785 0.00000 0.00000 0.00013 0.00013 1.91797 A52 1.92090 0.00000 0.00000 -0.00001 -0.00001 1.92089 A53 1.05479 0.00001 0.00000 0.00011 0.00011 1.05490 A54 1.82340 0.00000 0.00000 0.00019 0.00019 1.82359 A55 1.82358 0.00000 0.00000 -0.00024 -0.00024 1.82334 D1 0.09706 0.00000 0.00000 0.00126 0.00126 0.09832 D2 2.99605 0.00000 0.00000 0.00069 0.00069 2.99674 D3 2.78358 0.00000 0.00000 -0.00060 -0.00060 2.78298 D4 -0.60062 0.00000 0.00000 -0.00117 -0.00117 -0.60179 D5 -1.76027 0.00000 0.00000 0.00080 0.00080 -1.75947 D6 1.13871 0.00000 0.00000 0.00023 0.00023 1.13894 D7 -3.01197 0.00000 0.00000 -0.00012 -0.00012 -3.01208 D8 -0.83110 0.00000 0.00000 -0.00013 -0.00013 -0.83123 D9 1.16606 0.00000 0.00000 -0.00009 -0.00009 1.16597 D10 0.56870 0.00000 0.00000 0.00167 0.00167 0.57037 D11 2.74957 0.00000 0.00000 0.00166 0.00166 2.75123 D12 -1.53646 0.00000 0.00000 0.00170 0.00170 -1.53476 D13 -1.22225 0.00000 0.00000 0.00029 0.00029 -1.22195 D14 0.95862 0.00000 0.00000 0.00028 0.00028 0.95890 D15 2.95578 0.00000 0.00000 0.00032 0.00032 2.95610 D16 -3.11370 0.00000 0.00000 -0.00024 -0.00024 -3.11394 D17 -0.87103 0.00000 0.00000 -0.00023 -0.00023 -0.87126 D18 1.13516 0.00001 0.00000 -0.00024 -0.00024 1.13492 D19 -0.98643 0.00000 0.00000 -0.00020 -0.00020 -0.98663 D20 1.25624 0.00000 0.00000 -0.00018 -0.00018 1.25606 D21 -3.02076 0.00001 0.00000 -0.00019 -0.00019 -3.02095 D22 1.13280 0.00000 0.00000 -0.00025 -0.00025 1.13255 D23 -2.90772 0.00000 0.00000 -0.00024 -0.00024 -2.90795 D24 -0.90153 0.00001 0.00000 -0.00024 -0.00024 -0.90177 D25 -2.90025 0.00000 0.00000 0.00057 0.00057 -2.89968 D26 -0.00041 0.00000 0.00000 0.00112 0.00112 0.00071 D27 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D28 2.89984 0.00000 0.00000 0.00057 0.00057 2.90040 D29 -2.99658 0.00000 0.00000 0.00074 0.00074 -2.99584 D30 0.60157 0.00000 0.00000 -0.00140 -0.00140 0.60017 D31 -1.13887 0.00000 0.00000 0.00016 0.00016 -1.13871 D32 -0.09801 0.00000 0.00000 0.00131 0.00131 -0.09670 D33 -2.78304 0.00000 0.00000 -0.00083 -0.00083 -2.78388 D34 1.75970 0.00000 0.00000 0.00073 0.00073 1.76042 D35 -0.57005 0.00000 0.00000 0.00190 0.00190 -0.56815 D36 1.53507 0.00000 0.00000 0.00196 0.00196 1.53703 D37 -2.75093 0.00000 0.00000 0.00193 0.00193 -2.74900 D38 3.01204 0.00000 0.00000 -0.00014 -0.00014 3.01190 D39 -1.16603 0.00000 0.00000 -0.00008 -0.00008 -1.16611 D40 0.83116 0.00000 0.00000 -0.00011 -0.00011 0.83105 D41 1.22197 0.00000 0.00000 0.00039 0.00039 1.22236 D42 -2.95610 0.00000 0.00000 0.00046 0.00046 -2.95564 D43 -0.95891 0.00000 0.00000 0.00042 0.00042 -0.95849 D44 -1.25606 0.00000 0.00000 -0.00028 -0.00028 -1.25633 D45 0.98658 0.00000 0.00000 -0.00017 -0.00017 0.98641 D46 3.02094 0.00000 0.00000 -0.00027 -0.00027 3.02068 D47 0.87128 0.00000 0.00000 -0.00043 -0.00043 0.87086 D48 3.11392 0.00000 0.00000 -0.00032 -0.00032 3.11360 D49 -1.13490 -0.00001 0.00000 -0.00042 -0.00042 -1.13532 D50 2.90798 -0.00001 0.00000 -0.00043 -0.00043 2.90755 D51 -1.13257 0.00000 0.00000 -0.00032 -0.00032 -1.13289 D52 0.90179 -0.00001 0.00000 -0.00043 -0.00043 0.90137 D53 0.00073 0.00000 0.00000 -0.00192 -0.00192 -0.00119 D54 -2.08831 0.00000 0.00000 -0.00211 -0.00211 -2.09042 D55 2.16087 -0.00001 0.00000 -0.00201 -0.00201 2.15886 D56 -2.15938 0.00001 0.00000 -0.00189 -0.00189 -2.16128 D57 2.03476 0.00000 0.00000 -0.00208 -0.00208 2.03268 D58 0.00076 0.00000 0.00000 -0.00198 -0.00198 -0.00122 D59 2.08989 0.00000 0.00000 -0.00204 -0.00204 2.08786 D60 0.00085 0.00000 0.00000 -0.00223 -0.00223 -0.00138 D61 -2.03315 0.00000 0.00000 -0.00212 -0.00212 -2.03527 D62 -1.77122 0.00000 0.00000 0.00127 0.00127 -1.76995 D63 0.42039 0.00000 0.00000 0.00129 0.00129 0.42168 D64 2.49224 0.00000 0.00000 0.00138 0.00138 2.49362 D65 1.77012 0.00000 0.00000 0.00162 0.00162 1.77174 D66 -0.42153 0.00000 0.00000 0.00171 0.00171 -0.41983 D67 -2.49344 0.00000 0.00000 0.00177 0.00177 -2.49167 D68 -0.45478 0.00000 0.00000 -0.00045 -0.00045 -0.45523 D69 1.26713 0.00000 0.00000 -0.00081 -0.00081 1.26632 D70 0.45529 0.00000 0.00000 -0.00088 -0.00088 0.45441 D71 -1.26632 0.00000 0.00000 -0.00125 -0.00125 -1.26757 D72 -0.00004 0.00000 0.00000 0.00009 0.00009 0.00005 D73 -1.76500 0.00000 0.00000 -0.00215 -0.00215 -1.76715 D74 2.00954 0.00001 0.00000 0.00058 0.00058 2.01011 D75 1.76660 -0.00001 0.00000 -0.00223 -0.00223 1.76438 D76 0.00164 -0.00001 0.00000 -0.00447 -0.00447 -0.00282 D77 -2.50700 0.00000 0.00000 -0.00174 -0.00174 -2.50874 D78 -2.01000 0.00000 0.00000 0.00066 0.00066 -2.00935 D79 2.50822 -0.00001 0.00000 -0.00159 -0.00158 2.50664 D80 -0.00042 0.00000 0.00000 0.00114 0.00114 0.00072 D81 -1.91055 0.00000 0.00000 0.00009 0.00009 -1.91047 D82 2.69465 0.00000 0.00000 0.00167 0.00167 2.69633 D83 0.09878 -0.00001 0.00000 -0.00093 -0.00093 0.09784 D84 1.91051 0.00000 0.00000 0.00004 0.00004 1.91055 D85 -0.09810 0.00000 0.00000 -0.00090 -0.00090 -0.09899 D86 -2.69583 0.00001 0.00000 0.00152 0.00152 -2.69431 D87 -0.15773 0.00000 0.00000 0.00037 0.00037 -0.15736 D88 -2.24022 0.00000 0.00000 0.00028 0.00028 -2.23995 D89 1.92785 0.00000 0.00000 0.00045 0.00045 1.92830 D90 0.15747 0.00000 0.00000 0.00033 0.00033 0.15780 D91 2.24002 0.00000 0.00000 0.00028 0.00028 2.24030 D92 -1.92817 0.00000 0.00000 0.00042 0.00042 -1.92775 D93 -1.57599 -0.00001 0.00000 -0.00011 -0.00011 -1.57610 D94 -0.48278 0.00000 0.00000 0.00000 0.00000 -0.48278 D95 0.48280 0.00000 0.00000 -0.00008 -0.00008 0.48272 D96 1.57601 0.00001 0.00000 0.00002 0.00002 1.57603 D97 2.59492 0.00000 0.00000 0.00013 0.00013 2.59505 D98 -2.59506 0.00001 0.00000 0.00024 0.00024 -2.59482 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002485 0.001800 NO RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-1.013431D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175194 -1.364325 0.116728 2 1 0 1.072754 -2.444547 0.023383 3 6 0 2.118129 -0.704481 -0.656828 4 1 0 2.683461 -1.245486 -1.413195 5 6 0 2.118614 0.703275 -0.657341 6 1 0 2.684339 1.243292 -1.414144 7 6 0 1.176997 1.364721 0.116147 8 1 0 1.074825 2.444831 0.021353 9 6 0 0.729389 -0.778204 1.440922 10 6 0 0.729532 0.779972 1.440246 11 1 0 -0.253379 -1.182410 1.707336 12 1 0 1.419383 -1.140763 2.215513 13 1 0 1.418546 1.143050 2.215498 14 1 0 -0.253501 1.184636 1.705115 15 6 0 -0.740132 0.693966 -0.998747 16 1 0 -0.459417 1.343786 -1.810764 17 6 0 -0.739526 -0.695248 -0.997629 18 1 0 -0.460335 -1.345420 -1.809980 19 8 0 -1.823157 1.147757 -0.249828 20 8 0 -1.823138 -1.148130 -0.248454 21 6 0 -2.431867 0.000098 0.334582 22 1 0 -3.508490 0.000034 0.118931 23 1 0 -2.265069 0.000847 1.420502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089075 0.000000 3 C 1.386691 2.140870 0.000000 4 H 2.151664 2.468983 1.088291 0.000000 5 C 2.400874 3.386147 1.407756 2.165187 0.000000 6 H 3.379461 4.273622 2.165165 2.488778 1.088307 7 C 2.729047 3.811823 2.401003 3.379571 1.386520 8 H 3.811672 4.889379 3.386234 4.273650 2.140827 9 C 1.515179 2.214500 2.516861 3.490377 2.920177 10 C 2.558970 3.538760 2.920535 4.007798 2.517003 11 H 2.145681 2.487431 3.382564 4.285641 3.843677 12 H 2.124737 2.573993 2.988132 3.844006 3.484636 13 H 3.278870 4.218506 3.486122 4.524658 2.989432 14 H 3.325860 4.214041 3.843458 4.924946 3.382283 15 C 3.024785 3.765842 3.200346 3.956543 2.879075 16 H 3.704193 4.479186 3.488654 4.091464 2.896012 17 C 2.314219 2.717880 2.877920 3.491747 3.200099 18 H 2.527353 2.630524 2.896383 3.170312 3.489514 19 O 3.928744 4.622292 4.373805 5.233607 3.987630 20 O 3.028216 3.184459 3.987127 4.655700 4.374049 21 C 3.862641 4.284332 4.709754 5.547322 4.710122 22 H 4.878358 5.193544 5.723372 6.499153 5.723762 23 H 3.924147 4.367259 4.901552 5.837049 4.901788 6 7 8 9 10 6 H 0.000000 7 C 2.151421 0.000000 8 H 2.468782 1.089065 0.000000 9 C 4.007452 2.558810 3.538708 0.000000 10 C 3.490484 1.515056 2.214552 1.558177 0.000000 11 H 4.925226 3.326520 4.214681 1.095533 2.210971 12 H 4.523078 3.277734 4.217765 1.098877 2.183153 13 H 3.845332 2.124796 2.574305 2.183145 1.098900 14 H 4.285337 2.145594 2.487487 2.211021 1.095564 15 C 3.493037 2.316956 2.720331 3.206051 2.848859 16 H 3.170269 2.528098 2.631132 4.060734 3.507214 17 C 3.956548 3.026060 3.767001 2.848004 3.205877 18 H 4.092320 3.706169 4.480681 3.507925 4.061655 19 O 4.656423 3.030171 3.186572 3.617105 3.083478 20 O 5.234031 3.930416 4.623889 3.083217 3.617376 21 C 5.547894 3.864429 4.286224 3.438499 3.438769 22 H 6.499780 4.880181 5.195510 4.506987 4.507217 23 H 5.837425 3.925470 4.368703 3.094207 3.094360 11 12 13 14 15 11 H 0.000000 12 H 1.748745 0.000000 13 H 2.908836 2.283813 0.000000 14 H 2.367047 2.909730 1.748703 0.000000 15 C 3.328754 4.284997 3.897812 2.790777 0.000000 16 H 4.336029 5.090558 4.447227 3.525498 1.077236 17 C 2.791148 3.896621 4.284951 3.327914 1.389215 18 H 3.527168 4.447450 5.091871 4.335880 2.212573 19 O 3.424087 4.672183 4.072652 2.507386 1.392749 20 O 2.508074 4.072484 4.672160 3.423739 2.264765 21 C 2.833476 4.435266 4.435071 2.833155 2.263004 22 H 3.810112 5.475491 5.475195 3.809753 3.065054 23 H 2.351440 3.938337 3.937724 2.351334 2.942553 16 17 18 19 20 16 H 0.000000 17 C 2.212987 0.000000 18 H 2.689206 1.077304 0.000000 19 O 2.082003 2.264979 3.241495 0.000000 20 O 3.241943 1.393047 2.081951 2.295887 0.000000 21 C 3.209138 2.263252 3.208816 1.424494 1.424398 22 H 3.850486 3.065499 3.849960 2.072100 2.072115 23 H 3.937632 2.942650 3.937704 2.073811 2.073852 21 22 23 21 C 0.000000 22 H 1.098009 0.000000 23 H 1.098655 1.800051 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 -1.192923 1.364468 0.079183 2 1 0 -1.087188 2.444714 -0.010110 3 6 0 -2.109222 0.705178 -0.726202 4 1 0 -2.648505 1.246657 -1.501026 5 6 0 -2.109939 -0.702577 -0.727419 6 1 0 -2.649790 -1.242120 -1.503220 7 6 0 -1.195189 -1.364578 0.077209 8 1 0 -1.090054 -2.444662 -0.014596 9 6 0 -0.792348 0.777622 1.417436 10 6 0 -0.792743 -0.780554 1.415995 11 1 0 0.180899 1.181509 1.717195 12 1 0 -1.508128 1.139940 2.168379 13 1 0 -1.507695 -1.143872 2.167277 14 1 0 0.180678 -1.185536 1.713823 15 6 0 0.758736 -0.693656 -0.971757 16 1 0 0.505582 -1.343030 -1.793137 17 6 0 0.758339 0.695558 -0.969982 18 1 0 0.506949 1.346175 -1.791008 19 8 0 1.815682 -1.148017 -0.186791 20 8 0 1.816023 1.147868 -0.184297 21 6 0 2.404442 -0.000758 0.418470 22 1 0 3.487755 -0.000798 0.239423 23 1 0 2.200945 -0.001998 1.498114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100748 1.0126910 0.9486313 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 650.5260325324 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000813 -0.000007 0.000189 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668888 A.U. after 8 cycles NFock= 8 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 0.000038292 0.000012037 0.000012158 2 1 -0.000010553 0.000002077 -0.000008027 3 6 -0.000034010 -0.000002457 0.000008022 4 1 -0.000001899 -0.000000840 -0.000002056 5 6 0.000037677 -0.000008557 -0.000008567 6 1 0.000001190 -0.000001568 0.000001309 7 6 -0.000048667 0.000011060 -0.000011039 8 1 0.000013580 0.000002428 0.000006600 9 6 -0.000000055 -0.000003782 -0.000008724 10 6 0.000001979 -0.000002806 0.000019333 11 1 -0.000009598 -0.000002396 -0.000003111 12 1 -0.000000496 -0.000000314 0.000002117 13 1 -0.000002223 -0.000001381 -0.000000551 14 1 0.000002912 0.000000453 -0.000011815 15 6 0.000067596 0.000012604 0.000022945 16 1 -0.000015718 0.000000076 -0.000014559 17 6 -0.000060635 -0.000003264 -0.000019849 18 1 0.000015443 -0.000000059 0.000012541 19 8 -0.000016114 -0.000007393 -0.000003143 20 8 0.000010918 0.000002972 0.000006086 21 6 0.000004273 -0.000004208 -0.000003011 22 1 0.000000061 -0.000004752 -0.000000483 23 1 0.000006047 0.000000070 0.000003823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067596 RMS 0.000016653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023794 RMS 0.000004521 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03900 0.00081 0.00118 0.00218 0.00465 Eigenvalues --- 0.00514 0.01369 0.01411 0.01472 0.01492 Eigenvalues --- 0.01790 0.01984 0.02297 0.02351 0.02520 Eigenvalues --- 0.02899 0.03112 0.03311 0.03330 0.03728 Eigenvalues --- 0.04109 0.04285 0.04726 0.04992 0.05274 Eigenvalues --- 0.05289 0.05447 0.05457 0.06146 0.06463 Eigenvalues --- 0.08226 0.08330 0.08879 0.09345 0.11185 Eigenvalues --- 0.11771 0.12151 0.12716 0.15481 0.16206 Eigenvalues --- 0.16906 0.18912 0.23046 0.23904 0.25520 Eigenvalues --- 0.26019 0.27569 0.28224 0.29804 0.30386 Eigenvalues --- 0.30981 0.32065 0.33293 0.33991 0.35161 Eigenvalues --- 0.35182 0.36041 0.36145 0.38805 0.38925 Eigenvalues --- 0.40727 0.40986 0.43202 Eigenvectors required to have negative eigenvalues: R4 R11 D77 D79 D82 1 -0.56561 -0.56453 0.17142 -0.17124 -0.14950 D86 R20 D75 D73 D4 1 0.14944 0.13129 0.11591 -0.11546 -0.10622 RFO step: Lambda0=7.192212589D-10 Lambda=-2.16672848D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048850 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R2 2.62047 -0.00002 0.00000 -0.00016 -0.00016 2.62030 R3 2.86327 -0.00001 0.00000 -0.00011 -0.00011 2.86316 R4 4.37324 0.00000 0.00000 0.00280 0.00280 4.37604 R5 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R6 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R7 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R8 2.62014 0.00002 0.00000 0.00015 0.00015 2.62030 R9 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R10 2.86304 0.00001 0.00000 0.00013 0.00013 2.86317 R11 4.37841 -0.00001 0.00000 -0.00268 -0.00268 4.37573 R12 2.94453 0.00000 0.00000 0.00000 0.00000 2.94453 R13 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R14 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R15 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R16 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R17 4.44358 -0.00001 0.00000 -0.00251 -0.00251 4.44107 R18 4.44338 0.00000 0.00000 -0.00195 -0.00195 4.44143 R19 2.03568 0.00001 0.00000 0.00006 0.00006 2.03575 R20 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R21 2.63191 0.00001 0.00000 0.00028 0.00028 2.63220 R22 2.03581 -0.00001 0.00000 -0.00006 -0.00006 2.03575 R23 2.63248 -0.00001 0.00000 -0.00028 -0.00028 2.63219 R24 2.69190 0.00000 0.00000 -0.00013 -0.00013 2.69178 R25 2.69172 -0.00001 0.00000 0.00007 0.00007 2.69179 R26 2.07494 0.00000 0.00000 -0.00002 -0.00002 2.07492 R27 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 A1 2.08073 0.00000 0.00000 0.00008 0.00008 2.08081 A2 2.01631 0.00000 0.00000 0.00012 0.00012 2.01643 A3 1.73926 -0.00001 0.00000 0.00004 0.00004 1.73930 A4 2.09847 0.00000 0.00000 0.00033 0.00033 2.09880 A5 1.72786 0.00000 0.00000 -0.00052 -0.00052 1.72733 A6 1.63640 0.00000 0.00000 -0.00071 -0.00071 1.63569 A7 2.09947 -0.00001 0.00000 -0.00009 -0.00009 2.09938 A8 2.06721 0.00001 0.00000 0.00020 0.00020 2.06742 A9 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A10 2.09051 0.00000 0.00000 0.00003 0.00003 2.09054 A11 2.06760 -0.00001 0.00000 -0.00019 -0.00019 2.06741 A12 2.09930 0.00001 0.00000 0.00009 0.00009 2.09939 A13 2.08092 0.00000 0.00000 -0.00010 -0.00010 2.08083 A14 2.09902 0.00000 0.00000 -0.00028 -0.00028 2.09874 A15 1.72681 0.00000 0.00000 0.00057 0.00057 1.72738 A16 2.01656 0.00000 0.00000 -0.00013 -0.00014 2.01643 A17 1.73920 0.00001 0.00000 0.00002 0.00002 1.73922 A18 1.63527 0.00000 0.00000 0.00057 0.00057 1.63583 A19 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A20 1.91107 0.00000 0.00000 -0.00010 -0.00010 1.91097 A21 1.87933 0.00000 0.00000 0.00016 0.00016 1.87950 A22 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A23 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A24 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A25 1.96748 0.00000 0.00000 0.00004 0.00004 1.96753 A26 1.87953 0.00000 0.00000 -0.00010 -0.00010 1.87944 A27 1.91107 0.00000 0.00000 -0.00004 -0.00004 1.91103 A28 1.90726 0.00000 0.00000 0.00002 0.00002 1.90728 A29 1.94892 0.00000 0.00000 -0.00001 -0.00001 1.94891 A30 1.84419 0.00000 0.00000 0.00009 0.00009 1.84428 A31 2.15571 0.00000 0.00000 0.00010 0.00010 2.15581 A32 2.15604 0.00000 0.00000 -0.00042 -0.00042 2.15562 A33 1.54326 0.00000 0.00000 0.00092 0.00092 1.54418 A34 1.86372 0.00000 0.00000 0.00060 0.00060 1.86431 A35 1.86539 0.00000 0.00000 0.00013 0.00013 1.86552 A36 2.21896 0.00000 0.00000 -0.00044 -0.00044 2.21851 A37 1.99482 0.00000 0.00000 -0.00030 -0.00030 1.99452 A38 1.90258 -0.00001 0.00000 -0.00030 -0.00030 1.90228 A39 1.86488 0.00000 0.00000 -0.00060 -0.00060 1.86428 A40 1.54499 0.00000 0.00000 -0.00084 -0.00084 1.54415 A41 1.86569 0.00000 0.00000 -0.00013 -0.00013 1.86556 A42 2.21808 0.00000 0.00000 0.00046 0.00046 2.21854 A43 1.90201 0.00001 0.00000 0.00026 0.00026 1.90227 A44 1.99426 0.00000 0.00000 0.00027 0.00027 1.99453 A45 1.86543 0.00000 0.00000 0.00002 0.00002 1.86545 A46 1.86554 0.00000 0.00000 -0.00008 -0.00008 1.86545 A47 1.87435 0.00000 0.00000 -0.00002 -0.00002 1.87432 A48 1.91608 0.00000 0.00000 0.00007 0.00007 1.91615 A49 1.91780 0.00000 0.00000 0.00009 0.00009 1.91789 A50 1.91622 0.00000 0.00000 -0.00007 -0.00007 1.91615 A51 1.91797 0.00000 0.00000 -0.00008 -0.00008 1.91789 A52 1.92089 0.00000 0.00000 0.00002 0.00002 1.92091 A53 1.05490 0.00000 0.00000 0.00060 0.00060 1.05550 A54 1.82359 0.00000 0.00000 0.00024 0.00024 1.82383 A55 1.82334 0.00000 0.00000 0.00061 0.00061 1.82395 D1 0.09832 0.00000 0.00000 -0.00082 -0.00082 0.09750 D2 2.99674 0.00000 0.00000 -0.00043 -0.00043 2.99630 D3 2.78298 0.00000 0.00000 0.00052 0.00052 2.78350 D4 -0.60179 0.00000 0.00000 0.00091 0.00091 -0.60088 D5 -1.75947 0.00000 0.00000 -0.00057 -0.00057 -1.76004 D6 1.13894 0.00001 0.00000 -0.00018 -0.00018 1.13876 D7 -3.01208 0.00000 0.00000 -0.00005 -0.00005 -3.01213 D8 -0.83123 0.00000 0.00000 -0.00010 -0.00010 -0.83133 D9 1.16597 0.00000 0.00000 -0.00013 -0.00013 1.16585 D10 0.57037 0.00000 0.00000 -0.00133 -0.00133 0.56904 D11 2.75123 0.00000 0.00000 -0.00138 -0.00138 2.74985 D12 -1.53476 0.00000 0.00000 -0.00140 -0.00140 -1.53616 D13 -1.22195 0.00000 0.00000 -0.00034 -0.00034 -1.22229 D14 0.95890 0.00000 0.00000 -0.00039 -0.00039 0.95851 D15 2.95610 0.00000 0.00000 -0.00042 -0.00042 2.95569 D16 -3.11394 0.00000 0.00000 0.00021 0.00021 -3.11374 D17 -0.87126 0.00000 0.00000 0.00027 0.00027 -0.87099 D18 1.13492 0.00000 0.00000 0.00027 0.00027 1.13519 D19 -0.98663 0.00000 0.00000 0.00015 0.00015 -0.98648 D20 1.25606 0.00000 0.00000 0.00021 0.00021 1.25627 D21 -3.02095 0.00000 0.00000 0.00021 0.00021 -3.02074 D22 1.13255 0.00001 0.00000 0.00023 0.00023 1.13278 D23 -2.90795 0.00000 0.00000 0.00029 0.00029 -2.90766 D24 -0.90177 0.00000 0.00000 0.00030 0.00030 -0.90148 D25 -2.89968 0.00000 0.00000 -0.00036 -0.00036 -2.90004 D26 0.00071 -0.00001 0.00000 -0.00070 -0.00070 0.00001 D27 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D28 2.90040 0.00000 0.00000 -0.00032 -0.00032 2.90008 D29 -2.99584 0.00000 0.00000 -0.00050 -0.00050 -2.99634 D30 0.60017 0.00000 0.00000 0.00080 0.00080 0.60097 D31 -1.13871 0.00000 0.00000 -0.00015 -0.00015 -1.13887 D32 -0.09670 -0.00001 0.00000 -0.00085 -0.00085 -0.09755 D33 -2.78388 0.00000 0.00000 0.00045 0.00045 -2.78343 D34 1.76042 0.00000 0.00000 -0.00050 -0.00050 1.75992 D35 -0.56815 0.00000 0.00000 -0.00122 -0.00122 -0.56937 D36 1.53703 0.00000 0.00000 -0.00124 -0.00124 1.53579 D37 -2.74900 0.00000 0.00000 -0.00121 -0.00121 -2.75021 D38 3.01190 0.00001 0.00000 0.00002 0.00002 3.01192 D39 -1.16611 0.00000 0.00000 0.00000 0.00000 -1.16610 D40 0.83105 0.00001 0.00000 0.00003 0.00003 0.83108 D41 1.22236 0.00000 0.00000 -0.00026 -0.00026 1.22210 D42 -2.95564 0.00000 0.00000 -0.00028 -0.00028 -2.95592 D43 -0.95849 0.00000 0.00000 -0.00025 -0.00025 -0.95874 D44 -1.25633 0.00000 0.00000 0.00013 0.00013 -1.25620 D45 0.98641 0.00000 0.00000 0.00012 0.00012 0.98653 D46 3.02068 -0.00001 0.00000 0.00013 0.00013 3.02081 D47 0.87086 0.00000 0.00000 0.00020 0.00020 0.87106 D48 3.11360 0.00000 0.00000 0.00019 0.00019 3.11379 D49 -1.13532 0.00000 0.00000 0.00020 0.00020 -1.13512 D50 2.90755 0.00000 0.00000 0.00019 0.00019 2.90774 D51 -1.13289 0.00000 0.00000 0.00018 0.00018 -1.13271 D52 0.90137 0.00000 0.00000 0.00019 0.00019 0.90156 D53 -0.00119 0.00000 0.00000 0.00140 0.00140 0.00021 D54 -2.09042 0.00000 0.00000 0.00148 0.00148 -2.08894 D55 2.15886 0.00000 0.00000 0.00137 0.00137 2.16024 D56 -2.16128 0.00000 0.00000 0.00153 0.00153 -2.15975 D57 2.03268 0.00000 0.00000 0.00161 0.00161 2.03429 D58 -0.00122 0.00000 0.00000 0.00150 0.00150 0.00028 D59 2.08786 0.00000 0.00000 0.00157 0.00157 2.08943 D60 -0.00138 0.00000 0.00000 0.00166 0.00166 0.00028 D61 -2.03527 0.00000 0.00000 0.00154 0.00154 -2.03373 D62 -1.76995 0.00000 0.00000 -0.00148 -0.00148 -1.77143 D63 0.42168 0.00000 0.00000 -0.00158 -0.00158 0.42010 D64 2.49362 0.00000 0.00000 -0.00159 -0.00159 2.49202 D65 1.77174 0.00000 0.00000 -0.00061 -0.00061 1.77112 D66 -0.41983 0.00000 0.00000 -0.00063 -0.00063 -0.42046 D67 -2.49167 0.00000 0.00000 -0.00070 -0.00070 -2.49237 D68 -0.45523 0.00000 0.00000 0.00092 0.00092 -0.45431 D69 1.26632 0.00000 0.00000 0.00160 0.00160 1.26792 D70 0.45441 0.00000 0.00000 0.00005 0.00005 0.45446 D71 -1.26757 0.00000 0.00000 0.00000 0.00000 -1.26757 D72 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D73 -1.76715 0.00001 0.00000 0.00134 0.00134 -1.76581 D74 2.01011 -0.00001 0.00000 -0.00040 -0.00040 2.00971 D75 1.76438 0.00001 0.00000 0.00146 0.00146 1.76584 D76 -0.00282 0.00002 0.00000 0.00287 0.00287 0.00005 D77 -2.50874 0.00000 0.00000 0.00112 0.00112 -2.50762 D78 -2.00935 -0.00001 0.00000 -0.00038 -0.00038 -2.00972 D79 2.50664 0.00000 0.00000 0.00103 0.00103 2.50767 D80 0.00072 -0.00001 0.00000 -0.00072 -0.00072 0.00000 D81 -1.91047 0.00000 0.00000 0.00038 0.00038 -1.91008 D82 2.69633 0.00000 0.00000 -0.00064 -0.00064 2.69569 D83 0.09784 0.00001 0.00000 0.00100 0.00100 0.09884 D84 1.91055 0.00000 0.00000 -0.00050 -0.00050 1.91005 D85 -0.09899 0.00001 0.00000 0.00015 0.00015 -0.09885 D86 -2.69431 0.00000 0.00000 -0.00143 -0.00143 -2.69574 D87 -0.15736 0.00000 0.00000 -0.00090 -0.00090 -0.15826 D88 -2.23995 0.00000 0.00000 -0.00084 -0.00084 -2.24079 D89 1.92830 0.00000 0.00000 -0.00097 -0.00097 1.92733 D90 0.15780 0.00000 0.00000 0.00047 0.00047 0.15826 D91 2.24030 0.00000 0.00000 0.00050 0.00050 2.24079 D92 -1.92775 0.00000 0.00000 0.00042 0.00042 -1.92733 D93 -1.57610 0.00000 0.00000 -0.00034 -0.00034 -1.57643 D94 -0.48278 0.00000 0.00000 0.00042 0.00042 -0.48235 D95 0.48272 0.00000 0.00000 -0.00036 -0.00036 0.48235 D96 1.57603 0.00000 0.00000 0.00040 0.00040 1.57643 D97 2.59505 -0.00001 0.00000 -0.00050 -0.00050 2.59455 D98 -2.59482 0.00000 0.00000 0.00027 0.00027 -2.59456 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002044 0.001800 NO RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-1.079761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175981 -1.364599 0.117132 2 1 0 1.073655 -2.444812 0.023613 3 6 0 2.118358 -0.704402 -0.656648 4 1 0 2.683943 -1.245344 -1.412882 5 6 0 2.118439 0.703353 -0.657389 6 1 0 2.684067 1.243434 -1.414206 7 6 0 1.176143 1.364455 0.115712 8 1 0 1.073941 2.444584 0.021103 9 6 0 0.729112 -0.778454 1.440888 10 6 0 0.729363 0.779724 1.440126 11 1 0 -0.253939 -1.182624 1.706370 12 1 0 1.418301 -1.141012 2.216208 13 1 0 1.418888 1.142810 2.214902 14 1 0 -0.253490 1.184457 1.705489 15 6 0 -0.739743 0.694204 -0.998675 16 1 0 -0.459729 1.343756 -1.811193 17 6 0 -0.739914 -0.695016 -0.997984 18 1 0 -0.460029 -1.345471 -1.809824 19 8 0 -1.823042 1.148029 -0.249895 20 8 0 -1.823330 -1.147811 -0.248753 21 6 0 -2.431529 0.000480 0.334799 22 1 0 -3.508279 0.000507 0.119836 23 1 0 -2.264015 0.001001 1.420620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089071 0.000000 3 C 1.386604 2.140838 0.000000 4 H 2.151538 2.468860 1.088299 0.000000 5 C 2.400945 3.386189 1.407755 2.165175 0.000000 6 H 3.379520 4.273629 2.165175 2.488778 1.088299 7 C 2.729055 3.811758 2.400933 3.379513 1.386601 8 H 3.811760 4.889396 3.386187 4.273638 2.140844 9 C 1.515120 2.214526 2.516972 3.490466 2.920402 10 C 2.558888 3.538740 2.920342 4.007610 2.516929 11 H 2.145568 2.487427 3.382358 4.285419 3.843493 12 H 2.124813 2.574130 2.988982 3.844870 3.485604 13 H 3.278223 4.218052 3.485291 4.523766 2.988737 14 H 3.326253 4.214453 3.843585 4.925108 3.382411 15 C 3.025507 3.766551 3.200284 3.956645 2.878500 16 H 3.705290 4.480070 3.489191 4.092036 2.896261 17 C 2.315702 2.719278 2.878596 3.492534 3.200253 18 H 2.527855 2.631012 2.896353 3.170512 3.489166 19 O 3.929650 4.623220 4.373966 5.233898 3.987363 20 O 3.029313 3.185736 3.987467 4.656202 4.373938 21 C 3.863282 4.285160 4.709702 5.547478 4.709636 22 H 4.879120 5.194512 5.723536 6.499614 5.723462 23 H 3.923967 4.367341 4.900799 5.836471 4.900747 6 7 8 9 10 6 H 0.000000 7 C 2.151541 0.000000 8 H 2.468882 1.089070 0.000000 9 C 4.007673 2.558904 3.538738 0.000000 10 C 3.490431 1.515123 2.214524 1.558179 0.000000 11 H 4.925000 3.326100 4.214264 1.095547 2.211013 12 H 4.524119 3.278428 4.218243 1.098886 2.183156 13 H 3.844637 2.124771 2.574172 2.183150 1.098887 14 H 4.285466 2.145610 2.487398 2.211004 1.095549 15 C 3.492390 2.315537 2.719048 3.205889 2.848392 16 H 3.170349 2.527740 2.630831 4.061176 3.507584 17 C 3.956573 3.025395 3.766390 2.848349 3.205934 18 H 4.091978 3.705192 4.479941 3.507519 4.061192 19 O 4.656045 3.029129 3.185437 3.617122 3.083276 20 O 5.233829 3.929524 4.623019 3.083225 3.617174 21 C 5.547366 3.863124 4.284899 3.437996 3.438053 22 H 6.499484 4.878953 5.194227 4.506377 4.506434 23 H 5.836386 3.923835 4.367115 3.093019 3.093073 11 12 13 14 15 11 H 0.000000 12 H 1.748729 0.000000 13 H 2.909398 2.283823 0.000000 14 H 2.367081 2.909214 1.748738 0.000000 15 C 3.328026 4.284933 3.897180 2.790931 0.000000 16 H 4.335688 5.091270 4.447361 3.526325 1.077270 17 C 2.790602 3.897157 4.284934 3.328332 1.389221 18 H 3.525990 4.447343 5.091197 4.335968 2.212799 19 O 3.423594 4.672010 4.072513 2.507658 1.392899 20 O 2.507331 4.072377 4.672100 3.423878 2.264855 21 C 2.832462 4.434399 4.434570 2.832745 2.263083 22 H 3.808886 5.474398 5.474589 3.809157 3.065465 23 H 2.350112 3.936573 3.936799 2.350304 2.942266 16 17 18 19 20 16 H 0.000000 17 C 2.212782 0.000000 18 H 2.689228 1.077271 0.000000 19 O 2.081967 2.264866 3.241716 0.000000 20 O 3.241687 1.392897 2.081970 2.295840 0.000000 21 C 3.208998 2.263092 3.209019 1.424426 1.424434 22 H 3.850565 3.065472 3.850594 2.072083 2.072087 23 H 3.937392 2.942273 3.937400 2.073825 2.073833 21 22 23 21 C 0.000000 22 H 1.097998 0.000000 23 H 1.098667 1.800064 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 -1.194127 1.364534 0.078147 2 1 0 -1.088810 2.444705 -0.012489 3 6 0 -2.109684 0.703763 -0.726718 4 1 0 -2.649391 1.244190 -1.501992 5 6 0 -2.109587 -0.703992 -0.726632 6 1 0 -2.649200 -1.244588 -1.501855 7 6 0 -1.193945 -1.364521 0.078329 8 1 0 -1.088479 -2.444691 -0.012129 9 6 0 -0.792285 0.779220 1.416623 10 6 0 -0.792341 -0.778958 1.416771 11 1 0 0.181166 1.183672 1.715010 12 1 0 -1.507378 1.142143 2.167943 13 1 0 -1.507672 -1.141680 2.167962 14 1 0 0.181005 -1.183409 1.715508 15 6 0 0.758512 -0.694675 -0.970924 16 1 0 0.506249 -1.344738 -1.792077 17 6 0 0.758509 0.694545 -0.971045 18 1 0 0.506210 1.344490 -1.792281 19 8 0 1.815879 -1.147923 -0.185616 20 8 0 1.815879 1.147918 -0.185817 21 6 0 2.404089 0.000046 0.418675 22 1 0 3.487502 0.000031 0.240304 23 1 0 2.199895 0.000138 1.498200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100608 1.0127449 0.9486859 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 650.5339456426 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000549 -0.000019 -0.000126 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668995 A.U. after 7 cycles NFock= 7 Conv=0.96D-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 0.000002007 0.000002713 -0.000000761 2 1 -0.000001063 0.000000259 -0.000001335 3 6 -0.000002691 -0.000001657 0.000003869 4 1 -0.000000583 0.000000049 -0.000000467 5 6 0.000002877 0.000000015 -0.000001000 6 1 -0.000000431 -0.000000252 -0.000000170 7 6 -0.000003362 0.000000403 0.000001112 8 1 0.000000996 0.000000063 -0.000001110 9 6 -0.000000552 -0.000000840 -0.000000772 10 6 0.000000115 0.000000028 0.000003032 11 1 -0.000000056 -0.000000660 0.000001500 12 1 0.000001023 -0.000000324 -0.000000148 13 1 -0.000001119 0.000000189 0.000001065 14 1 0.000000608 0.000000740 -0.000002115 15 6 0.000006880 0.000001593 0.000000024 16 1 0.000000760 0.000000592 -0.000000443 17 6 -0.000001141 -0.000000595 -0.000002297 18 1 0.000001376 0.000000497 0.000000739 19 8 -0.000001294 0.000003979 -0.000002488 20 8 -0.000000398 -0.000004904 0.000000598 21 6 -0.000004294 -0.000001109 0.000001764 22 1 0.000000218 -0.000000397 -0.000000209 23 1 0.000000126 -0.000000383 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006880 RMS 0.000001784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004546 RMS 0.000000780 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03856 0.00093 0.00098 0.00218 0.00469 Eigenvalues --- 0.00514 0.01369 0.01411 0.01473 0.01492 Eigenvalues --- 0.01784 0.01984 0.02297 0.02350 0.02520 Eigenvalues --- 0.02898 0.03112 0.03308 0.03330 0.03728 Eigenvalues --- 0.04109 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05453 0.06142 0.06463 Eigenvalues --- 0.08226 0.08331 0.08881 0.09351 0.11185 Eigenvalues --- 0.11772 0.12152 0.12716 0.15481 0.16211 Eigenvalues --- 0.16906 0.18922 0.23068 0.23905 0.25521 Eigenvalues --- 0.26019 0.27572 0.28224 0.29804 0.30386 Eigenvalues --- 0.30981 0.32066 0.33296 0.33997 0.35161 Eigenvalues --- 0.35182 0.36041 0.36145 0.38806 0.38925 Eigenvalues --- 0.40728 0.40988 0.43202 Eigenvectors required to have negative eigenvalues: R4 R11 D77 D79 D82 1 -0.56539 -0.56458 0.17126 -0.17118 -0.14943 D86 R20 D75 D73 D4 1 0.14939 0.13089 0.11609 -0.11604 -0.10660 RFO step: Lambda0=2.458580214D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007992 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R2 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R4 4.37604 0.00000 0.00000 -0.00015 -0.00015 4.37589 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R7 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R8 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37573 0.00000 0.00000 0.00016 0.00016 4.37589 R12 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R13 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R14 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R17 4.44107 0.00000 0.00000 0.00017 0.00017 4.44124 R18 4.44143 0.00000 0.00000 -0.00033 -0.00033 4.44110 R19 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R20 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R22 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63219 0.00000 0.00000 0.00001 0.00001 2.63221 R24 2.69178 0.00000 0.00000 0.00003 0.00003 2.69180 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A2 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A3 1.73930 0.00000 0.00000 -0.00006 -0.00006 1.73924 A4 2.09880 0.00000 0.00000 -0.00003 -0.00003 2.09877 A5 1.72733 0.00000 0.00000 0.00001 0.00001 1.72735 A6 1.63569 0.00000 0.00000 0.00010 0.00010 1.63578 A7 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A8 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A9 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A10 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A11 2.06741 0.00000 0.00000 0.00001 0.00001 2.06741 A12 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A13 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A14 2.09874 0.00000 0.00000 0.00004 0.00004 2.09878 A15 1.72738 0.00000 0.00000 -0.00004 -0.00004 1.72734 A16 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A17 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A18 1.63583 0.00000 0.00000 -0.00006 -0.00006 1.63577 A19 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A20 1.91097 0.00000 0.00000 0.00003 0.00003 1.91100 A21 1.87950 0.00000 0.00000 -0.00004 -0.00004 1.87946 A22 1.94893 0.00000 0.00000 0.00000 0.00000 1.94892 A23 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A24 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A25 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96751 A26 1.87944 0.00000 0.00000 0.00004 0.00004 1.87948 A27 1.91103 0.00000 0.00000 -0.00003 -0.00003 1.91099 A28 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A29 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A30 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A31 2.15581 0.00000 0.00000 -0.00015 -0.00015 2.15566 A32 2.15562 0.00000 0.00000 0.00009 0.00009 2.15572 A33 1.54418 0.00000 0.00000 -0.00004 -0.00004 1.54414 A34 1.86431 0.00000 0.00000 -0.00002 -0.00002 1.86430 A35 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A36 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A37 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A38 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A39 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A40 1.54415 0.00000 0.00000 0.00000 0.00000 1.54414 A41 1.86556 0.00000 0.00000 0.00000 0.00000 1.86556 A42 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A43 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91788 A52 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05550 0.00000 0.00000 0.00003 0.00003 1.05552 A54 1.82383 0.00000 0.00000 0.00014 0.00014 1.82397 A55 1.82395 0.00000 0.00000 0.00001 0.00001 1.82395 D1 0.09750 0.00000 0.00000 0.00004 0.00004 0.09754 D2 2.99630 0.00000 0.00000 0.00000 0.00000 2.99630 D3 2.78350 0.00000 0.00000 -0.00001 -0.00001 2.78348 D4 -0.60088 0.00000 0.00000 -0.00006 -0.00006 -0.60094 D5 -1.76004 0.00000 0.00000 0.00010 0.00010 -1.75994 D6 1.13876 0.00000 0.00000 0.00006 0.00006 1.13882 D7 -3.01213 0.00000 0.00000 0.00014 0.00014 -3.01199 D8 -0.83133 0.00000 0.00000 0.00017 0.00017 -0.83116 D9 1.16585 0.00000 0.00000 0.00017 0.00017 1.16602 D10 0.56904 0.00000 0.00000 0.00019 0.00019 0.56924 D11 2.74985 0.00000 0.00000 0.00022 0.00022 2.75007 D12 -1.53616 0.00000 0.00000 0.00023 0.00023 -1.53594 D13 -1.22229 0.00000 0.00000 0.00012 0.00012 -1.22217 D14 0.95851 0.00000 0.00000 0.00015 0.00015 0.95866 D15 2.95569 0.00000 0.00000 0.00015 0.00015 2.95584 D16 -3.11374 0.00000 0.00000 -0.00002 -0.00002 -3.11376 D17 -0.87099 0.00000 0.00000 -0.00004 -0.00004 -0.87103 D18 1.13519 0.00000 0.00000 -0.00005 -0.00005 1.13514 D19 -0.98648 0.00000 0.00000 -0.00003 -0.00003 -0.98651 D20 1.25627 0.00000 0.00000 -0.00004 -0.00004 1.25622 D21 -3.02074 0.00000 0.00000 -0.00005 -0.00005 -3.02079 D22 1.13278 0.00000 0.00000 -0.00004 -0.00004 1.13274 D23 -2.90766 0.00000 0.00000 -0.00005 -0.00005 -2.90771 D24 -0.90148 0.00000 0.00000 -0.00006 -0.00006 -0.90154 D25 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90003 D26 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D28 2.90008 0.00000 0.00000 -0.00005 -0.00005 2.90003 D29 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D30 0.60097 0.00000 0.00000 -0.00005 -0.00005 0.60092 D31 -1.13887 0.00000 0.00000 0.00004 0.00004 -1.13883 D32 -0.09755 0.00000 0.00000 0.00002 0.00002 -0.09753 D33 -2.78343 0.00000 0.00000 -0.00007 -0.00007 -2.78350 D34 1.75992 0.00000 0.00000 0.00002 0.00002 1.75994 D35 -0.56937 0.00000 0.00000 0.00019 0.00019 -0.56918 D36 1.53579 0.00000 0.00000 0.00021 0.00021 1.53600 D37 -2.75021 0.00000 0.00000 0.00020 0.00020 -2.75000 D38 3.01192 0.00000 0.00000 0.00011 0.00011 3.01202 D39 -1.16610 0.00000 0.00000 0.00013 0.00013 -1.16597 D40 0.83108 0.00000 0.00000 0.00013 0.00013 0.83120 D41 1.22210 0.00000 0.00000 0.00011 0.00011 1.22221 D42 -2.95592 0.00000 0.00000 0.00014 0.00014 -2.95579 D43 -0.95874 0.00000 0.00000 0.00013 0.00013 -0.95861 D44 -1.25620 0.00000 0.00000 -0.00002 -0.00002 -1.25622 D45 0.98653 0.00000 0.00000 -0.00002 -0.00002 0.98652 D46 3.02081 0.00000 0.00000 -0.00001 -0.00001 3.02080 D47 0.87106 0.00000 0.00000 -0.00004 -0.00004 0.87102 D48 3.11379 0.00000 0.00000 -0.00004 -0.00004 3.11376 D49 -1.13512 0.00000 0.00000 -0.00003 -0.00003 -1.13515 D50 2.90774 0.00000 0.00000 -0.00003 -0.00003 2.90771 D51 -1.13271 0.00000 0.00000 -0.00003 -0.00003 -1.13274 D52 0.90156 0.00000 0.00000 -0.00002 -0.00002 0.90154 D53 0.00021 0.00000 0.00000 -0.00024 -0.00024 -0.00003 D54 -2.08894 0.00000 0.00000 -0.00029 -0.00029 -2.08923 D55 2.16024 0.00000 0.00000 -0.00029 -0.00029 2.15995 D56 -2.15975 0.00000 0.00000 -0.00029 -0.00029 -2.16003 D57 2.03429 0.00000 0.00000 -0.00033 -0.00033 2.03396 D58 0.00028 0.00000 0.00000 -0.00033 -0.00033 -0.00005 D59 2.08943 0.00000 0.00000 -0.00029 -0.00029 2.08914 D60 0.00028 0.00000 0.00000 -0.00034 -0.00034 -0.00006 D61 -2.03373 0.00000 0.00000 -0.00034 -0.00034 -2.03407 D62 -1.77143 0.00000 0.00000 0.00020 0.00020 -1.77123 D63 0.42010 0.00000 0.00000 0.00023 0.00023 0.42033 D64 2.49202 0.00000 0.00000 0.00022 0.00022 2.49225 D65 1.77112 0.00000 0.00000 0.00015 0.00015 1.77127 D66 -0.42046 0.00000 0.00000 0.00018 0.00018 -0.42028 D67 -2.49237 0.00000 0.00000 0.00018 0.00018 -2.49220 D68 -0.45431 0.00000 0.00000 -0.00011 -0.00011 -0.45443 D69 1.26792 0.00000 0.00000 -0.00018 -0.00018 1.26775 D70 0.45446 0.00000 0.00000 -0.00006 -0.00006 0.45440 D71 -1.26757 0.00000 0.00000 -0.00022 -0.00022 -1.26779 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D73 -1.76581 0.00000 0.00000 0.00001 0.00001 -1.76580 D74 2.00971 0.00000 0.00000 0.00003 0.00003 2.00974 D75 1.76584 0.00000 0.00000 -0.00005 -0.00005 1.76579 D76 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D77 -2.50762 0.00000 0.00000 -0.00003 -0.00003 -2.50765 D78 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D79 2.50767 0.00000 0.00000 -0.00003 -0.00003 2.50764 D80 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D81 -1.91008 0.00000 0.00000 0.00007 0.00007 -1.91001 D82 2.69569 0.00000 0.00000 0.00010 0.00010 2.69579 D83 0.09884 0.00000 0.00000 0.00008 0.00008 0.09892 D84 1.91005 0.00000 0.00000 -0.00002 -0.00002 1.91003 D85 -0.09885 0.00000 0.00000 -0.00005 -0.00005 -0.09890 D86 -2.69574 0.00000 0.00000 -0.00003 -0.00003 -2.69577 D87 -0.15826 0.00000 0.00000 -0.00010 -0.00010 -0.15837 D88 -2.24079 0.00000 0.00000 -0.00010 -0.00010 -2.24089 D89 1.92733 0.00000 0.00000 -0.00011 -0.00011 1.92722 D90 0.15826 0.00000 0.00000 0.00009 0.00009 0.15836 D91 2.24079 0.00000 0.00000 0.00009 0.00009 2.24088 D92 -1.92733 0.00000 0.00000 0.00010 0.00010 -1.92724 D93 -1.57643 0.00000 0.00000 -0.00003 -0.00003 -1.57646 D94 -0.48235 0.00000 0.00000 0.00002 0.00002 -0.48233 D95 0.48235 0.00000 0.00000 -0.00003 -0.00003 0.48232 D96 1.57643 0.00000 0.00000 0.00002 0.00002 1.57645 D97 2.59455 0.00000 0.00000 -0.00003 -0.00003 2.59453 D98 -2.59456 0.00000 0.00000 0.00003 0.00003 -2.59453 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000412 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.665208D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5151 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3157 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4078 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0883 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3866 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5151 -DE/DX = 0.0 ! ! R11 R(7,15) 2.3155 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5582 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0989 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0989 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0955 -DE/DX = 0.0 ! ! R17 R(11,23) 2.3501 -DE/DX = 0.0 ! ! R18 R(14,23) 2.3503 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0773 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.2217 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.533 -DE/DX = 0.0 ! ! A3 A(2,1,17) 99.6548 -DE/DX = 0.0 ! ! A4 A(3,1,9) 120.2525 -DE/DX = 0.0 ! ! A5 A(3,1,17) 98.9689 -DE/DX = 0.0 ! ! A6 A(9,1,17) 93.718 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.2856 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.4543 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.7791 -DE/DX = 0.0 ! ! A10 A(3,5,6) 119.7791 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.4536 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.2862 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.2225 -DE/DX = 0.0 ! ! A14 A(5,7,10) 120.2492 -DE/DX = 0.0 ! ! A15 A(5,7,15) 98.9715 -DE/DX = 0.0 ! ! A16 A(8,7,10) 115.5327 -DE/DX = 0.0 ! ! A17 A(8,7,15) 99.6498 -DE/DX = 0.0 ! ! A18 A(10,7,15) 93.7264 -DE/DX = 0.0 ! ! A19 A(1,9,10) 112.73 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.4907 -DE/DX = 0.0 ! ! A21 A(1,9,12) 107.6872 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.6653 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2795 -DE/DX = 0.0 ! ! A24 A(11,9,12) 105.6688 -DE/DX = 0.0 ! ! A25 A(7,10,9) 112.731 -DE/DX = 0.0 ! ! A26 A(7,10,13) 107.6838 -DE/DX = 0.0 ! ! A27 A(7,10,14) 109.4937 -DE/DX = 0.0 ! ! A28 A(9,10,13) 109.279 -DE/DX = 0.0 ! ! A29 A(9,10,14) 111.6645 -DE/DX = 0.0 ! ! A30 A(13,10,14) 105.6694 -DE/DX = 0.0 ! ! A31 A(9,11,23) 123.519 -DE/DX = 0.0 ! ! A32 A(10,14,23) 123.5082 -DE/DX = 0.0 ! ! A33 A(7,15,16) 88.4752 -DE/DX = 0.0 ! ! A34 A(7,15,17) 106.8173 -DE/DX = 0.0 ! ! A35 A(7,15,19) 106.8864 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.1115 -DE/DX = 0.0 ! ! A37 A(16,15,19) 114.2776 -DE/DX = 0.0 ! ! A38 A(17,15,19) 108.9928 -DE/DX = 0.0 ! ! A39 A(1,17,15) 106.8153 -DE/DX = 0.0 ! ! A40 A(1,17,18) 88.4732 -DE/DX = 0.0 ! ! A41 A(1,17,20) 106.8885 -DE/DX = 0.0 ! ! A42 A(15,17,18) 127.1132 -DE/DX = 0.0 ! ! A43 A(15,17,20) 108.9921 -DE/DX = 0.0 ! ! A44 A(18,17,20) 114.278 -DE/DX = 0.0 ! ! A45 A(15,19,21) 106.8824 -DE/DX = 0.0 ! ! A46 A(17,20,21) 106.8827 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3907 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7874 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8868 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7872 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8869 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0602 -DE/DX = 0.0 ! ! A53 A(11,23,14) 60.4756 -DE/DX = 0.0 ! ! A54 A(11,23,21) 104.4975 -DE/DX = 0.0 ! ! A55 A(14,23,21) 104.5044 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 5.5863 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 171.6756 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 159.4826 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -34.428 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) -100.843 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) 65.2464 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -172.5825 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -47.6316 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 66.7981 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 32.6038 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 157.5547 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -88.0156 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) -70.0322 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) 54.9186 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) 169.3483 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) -178.4039 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) -49.9041 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) 65.0415 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) -56.5211 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) 71.9787 -DE/DX = 0.0 ! ! D21 D(3,1,17,20) -173.0757 -DE/DX = 0.0 ! ! D22 D(9,1,17,15) 64.9037 -DE/DX = 0.0 ! ! D23 D(9,1,17,18) -166.5965 -DE/DX = 0.0 ! ! D24 D(9,1,17,20) -51.6509 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -166.1602 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0007 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0015 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 166.1624 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -171.6777 -DE/DX = 0.0 ! ! D30 D(3,5,7,10) 34.4328 -DE/DX = 0.0 ! ! D31 D(3,5,7,15) -65.2524 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -5.5892 -DE/DX = 0.0 ! ! D33 D(6,5,7,10) -159.4787 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) 100.8361 -DE/DX = 0.0 ! ! D35 D(5,7,10,9) -32.6225 -DE/DX = 0.0 ! ! D36 D(5,7,10,13) 87.9945 -DE/DX = 0.0 ! ! D37 D(5,7,10,14) -157.5754 -DE/DX = 0.0 ! ! D38 D(8,7,10,9) 172.5701 -DE/DX = 0.0 ! ! D39 D(8,7,10,13) -66.8129 -DE/DX = 0.0 ! ! D40 D(8,7,10,14) 47.6172 -DE/DX = 0.0 ! ! D41 D(15,7,10,9) 70.0211 -DE/DX = 0.0 ! ! D42 D(15,7,10,13) -169.3618 -DE/DX = 0.0 ! ! D43 D(15,7,10,14) -54.9317 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) -71.975 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) 56.5242 -DE/DX = 0.0 ! ! D46 D(5,7,15,19) 173.0795 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 49.9081 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) 178.4073 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) -65.0375 -DE/DX = 0.0 ! ! D50 D(10,7,15,16) 166.6012 -DE/DX = 0.0 ! ! D51 D(10,7,15,17) -64.8996 -DE/DX = 0.0 ! ! D52 D(10,7,15,19) 51.6557 -DE/DX = 0.0 ! ! D53 D(1,9,10,7) 0.0119 -DE/DX = 0.0 ! ! D54 D(1,9,10,13) -119.6875 -DE/DX = 0.0 ! ! D55 D(1,9,10,14) 123.7724 -DE/DX = 0.0 ! ! D56 D(11,9,10,7) -123.7444 -DE/DX = 0.0 ! ! D57 D(11,9,10,13) 116.5561 -DE/DX = 0.0 ! ! D58 D(11,9,10,14) 0.016 -DE/DX = 0.0 ! ! D59 D(12,9,10,7) 119.7154 -DE/DX = 0.0 ! ! D60 D(12,9,10,13) 0.016 -DE/DX = 0.0 ! ! D61 D(12,9,10,14) -116.5242 -DE/DX = 0.0 ! ! D62 D(1,9,11,23) -101.4954 -DE/DX = 0.0 ! ! D63 D(10,9,11,23) 24.07 -DE/DX = 0.0 ! ! D64 D(12,9,11,23) 142.7825 -DE/DX = 0.0 ! ! D65 D(7,10,14,23) 101.4778 -DE/DX = 0.0 ! ! D66 D(9,10,14,23) -24.0906 -DE/DX = 0.0 ! ! D67 D(13,10,14,23) -142.8024 -DE/DX = 0.0 ! ! D68 D(9,11,23,14) -26.0301 -DE/DX = 0.0 ! ! D69 D(9,11,23,21) 72.6466 -DE/DX = 0.0 ! ! D70 D(10,14,23,11) 26.0387 -DE/DX = 0.0 ! ! D71 D(10,14,23,21) -72.6263 -DE/DX = 0.0 ! ! D72 D(7,15,17,1) -0.0009 -DE/DX = 0.0 ! ! D73 D(7,15,17,18) -101.1734 -DE/DX = 0.0 ! ! D74 D(7,15,17,20) 115.1479 -DE/DX = 0.0 ! ! D75 D(16,15,17,1) 101.1751 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0026 -DE/DX = 0.0 ! ! D77 D(16,15,17,20) -143.6761 -DE/DX = 0.0 ! ! D78 D(19,15,17,1) -115.1486 -DE/DX = 0.0 ! ! D79 D(19,15,17,18) 143.6789 -DE/DX = 0.0 ! ! D80 D(19,15,17,20) 0.0002 -DE/DX = 0.0 ! ! D81 D(7,15,19,21) -109.4397 -DE/DX = 0.0 ! ! D82 D(16,15,19,21) 154.4516 -DE/DX = 0.0 ! ! D83 D(17,15,19,21) 5.6634 -DE/DX = 0.0 ! ! D84 D(1,17,20,21) 109.4379 -DE/DX = 0.0 ! ! D85 D(15,17,20,21) -5.6636 -DE/DX = 0.0 ! ! D86 D(18,17,20,21) -154.4546 -DE/DX = 0.0 ! ! D87 D(15,19,21,20) -9.0677 -DE/DX = 0.0 ! ! D88 D(15,19,21,22) -128.3877 -DE/DX = 0.0 ! ! D89 D(15,19,21,23) 110.4281 -DE/DX = 0.0 ! ! D90 D(17,20,21,19) 9.0679 -DE/DX = 0.0 ! ! D91 D(17,20,21,22) 128.388 -DE/DX = 0.0 ! ! D92 D(17,20,21,23) -110.4279 -DE/DX = 0.0 ! ! D93 D(19,21,23,11) -90.3229 -DE/DX = 0.0 ! ! D94 D(19,21,23,14) -27.6369 -DE/DX = 0.0 ! ! D95 D(20,21,23,11) 27.6367 -DE/DX = 0.0 ! ! D96 D(20,21,23,14) 90.3227 -DE/DX = 0.0 ! ! D97 D(22,21,23,11) 148.6568 -DE/DX = 0.0 ! ! D98 D(22,21,23,14) -148.6572 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175981 -1.364599 0.117132 2 1 0 1.073655 -2.444812 0.023613 3 6 0 2.118358 -0.704402 -0.656648 4 1 0 2.683943 -1.245344 -1.412882 5 6 0 2.118439 0.703353 -0.657389 6 1 0 2.684067 1.243434 -1.414206 7 6 0 1.176143 1.364455 0.115712 8 1 0 1.073941 2.444584 0.021103 9 6 0 0.729112 -0.778454 1.440888 10 6 0 0.729363 0.779724 1.440126 11 1 0 -0.253939 -1.182624 1.706370 12 1 0 1.418301 -1.141012 2.216208 13 1 0 1.418888 1.142810 2.214902 14 1 0 -0.253490 1.184457 1.705489 15 6 0 -0.739743 0.694204 -0.998675 16 1 0 -0.459729 1.343756 -1.811193 17 6 0 -0.739914 -0.695016 -0.997984 18 1 0 -0.460029 -1.345471 -1.809824 19 8 0 -1.823042 1.148029 -0.249895 20 8 0 -1.823330 -1.147811 -0.248753 21 6 0 -2.431529 0.000480 0.334799 22 1 0 -3.508279 0.000507 0.119836 23 1 0 -2.264015 0.001001 1.420620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089071 0.000000 3 C 1.386604 2.140838 0.000000 4 H 2.151538 2.468860 1.088299 0.000000 5 C 2.400945 3.386189 1.407755 2.165175 0.000000 6 H 3.379520 4.273629 2.165175 2.488778 1.088299 7 C 2.729055 3.811758 2.400933 3.379513 1.386601 8 H 3.811760 4.889396 3.386187 4.273638 2.140844 9 C 1.515120 2.214526 2.516972 3.490466 2.920402 10 C 2.558888 3.538740 2.920342 4.007610 2.516929 11 H 2.145568 2.487427 3.382358 4.285419 3.843493 12 H 2.124813 2.574130 2.988982 3.844870 3.485604 13 H 3.278223 4.218052 3.485291 4.523766 2.988737 14 H 3.326253 4.214453 3.843585 4.925108 3.382411 15 C 3.025507 3.766551 3.200284 3.956645 2.878500 16 H 3.705290 4.480070 3.489191 4.092036 2.896261 17 C 2.315702 2.719278 2.878596 3.492534 3.200253 18 H 2.527855 2.631012 2.896353 3.170512 3.489166 19 O 3.929650 4.623220 4.373966 5.233898 3.987363 20 O 3.029313 3.185736 3.987467 4.656202 4.373938 21 C 3.863282 4.285160 4.709702 5.547478 4.709636 22 H 4.879120 5.194512 5.723536 6.499614 5.723462 23 H 3.923967 4.367341 4.900799 5.836471 4.900747 6 7 8 9 10 6 H 0.000000 7 C 2.151541 0.000000 8 H 2.468882 1.089070 0.000000 9 C 4.007673 2.558904 3.538738 0.000000 10 C 3.490431 1.515123 2.214524 1.558179 0.000000 11 H 4.925000 3.326100 4.214264 1.095547 2.211013 12 H 4.524119 3.278428 4.218243 1.098886 2.183156 13 H 3.844637 2.124771 2.574172 2.183150 1.098887 14 H 4.285466 2.145610 2.487398 2.211004 1.095549 15 C 3.492390 2.315537 2.719048 3.205889 2.848392 16 H 3.170349 2.527740 2.630831 4.061176 3.507584 17 C 3.956573 3.025395 3.766390 2.848349 3.205934 18 H 4.091978 3.705192 4.479941 3.507519 4.061192 19 O 4.656045 3.029129 3.185437 3.617122 3.083276 20 O 5.233829 3.929524 4.623019 3.083225 3.617174 21 C 5.547366 3.863124 4.284899 3.437996 3.438053 22 H 6.499484 4.878953 5.194227 4.506377 4.506434 23 H 5.836386 3.923835 4.367115 3.093019 3.093073 11 12 13 14 15 11 H 0.000000 12 H 1.748729 0.000000 13 H 2.909398 2.283823 0.000000 14 H 2.367081 2.909214 1.748738 0.000000 15 C 3.328026 4.284933 3.897180 2.790931 0.000000 16 H 4.335688 5.091270 4.447361 3.526325 1.077270 17 C 2.790602 3.897157 4.284934 3.328332 1.389221 18 H 3.525990 4.447343 5.091197 4.335968 2.212799 19 O 3.423594 4.672010 4.072513 2.507658 1.392899 20 O 2.507331 4.072377 4.672100 3.423878 2.264855 21 C 2.832462 4.434399 4.434570 2.832745 2.263083 22 H 3.808886 5.474398 5.474589 3.809157 3.065465 23 H 2.350112 3.936573 3.936799 2.350304 2.942266 16 17 18 19 20 16 H 0.000000 17 C 2.212782 0.000000 18 H 2.689228 1.077271 0.000000 19 O 2.081967 2.264866 3.241716 0.000000 20 O 3.241687 1.392897 2.081970 2.295840 0.000000 21 C 3.208998 2.263092 3.209019 1.424426 1.424434 22 H 3.850565 3.065472 3.850594 2.072083 2.072087 23 H 3.937392 2.942273 3.937400 2.073825 2.073833 21 22 23 21 C 0.000000 22 H 1.097998 0.000000 23 H 1.098667 1.800064 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 -1.194127 1.364534 0.078147 2 1 0 -1.088810 2.444705 -0.012489 3 6 0 -2.109684 0.703763 -0.726718 4 1 0 -2.649391 1.244190 -1.501992 5 6 0 -2.109587 -0.703992 -0.726632 6 1 0 -2.649200 -1.244588 -1.501855 7 6 0 -1.193945 -1.364521 0.078329 8 1 0 -1.088479 -2.444691 -0.012129 9 6 0 -0.792285 0.779220 1.416623 10 6 0 -0.792341 -0.778958 1.416771 11 1 0 0.181166 1.183672 1.715010 12 1 0 -1.507378 1.142143 2.167943 13 1 0 -1.507672 -1.141680 2.167962 14 1 0 0.181005 -1.183409 1.715508 15 6 0 0.758512 -0.694675 -0.970924 16 1 0 0.506249 -1.344738 -1.792077 17 6 0 0.758509 0.694545 -0.971045 18 1 0 0.506210 1.344490 -1.792281 19 8 0 1.815879 -1.147923 -0.185616 20 8 0 1.815879 1.147918 -0.185817 21 6 0 2.404089 0.000046 0.418675 22 1 0 3.487502 0.000031 0.240304 23 1 0 2.199895 0.000138 1.498200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100608 1.0127449 0.9486859 ********************************************************************** 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14920 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37045 1.39833 1.42705 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27990 2.29194 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87995 2.94457 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999251 0.361913 0.553433 -0.052126 -0.043944 0.006077 2 H 0.361913 0.613634 -0.042415 -0.007995 0.007379 -0.000145 3 C 0.553433 -0.042415 4.906205 0.367130 0.509926 -0.051750 4 H -0.052126 -0.007995 0.367130 0.624219 -0.051752 -0.007408 5 C -0.043944 0.007379 0.509926 -0.051752 4.906258 0.367131 6 H 0.006077 -0.000145 -0.051750 -0.007408 0.367131 0.624219 7 C -0.022711 0.000137 -0.043944 0.006077 0.553407 -0.052128 8 H 0.000137 -0.000004 0.007379 -0.000145 -0.042416 -0.007995 9 C 0.374478 -0.051200 -0.023519 0.005698 -0.031232 -0.000156 10 C -0.033026 0.005215 -0.031229 -0.000156 -0.023518 0.005698 11 H -0.033820 -0.000665 0.003492 -0.000199 0.001074 0.000017 12 H -0.039431 -0.000657 -0.005861 -0.000050 0.001687 -0.000001 13 H 0.002383 -0.000112 0.001689 -0.000001 -0.005865 -0.000050 14 H 0.001390 -0.000156 0.001073 0.000017 0.003493 -0.000199 15 C -0.006324 0.001099 -0.022831 -0.000074 -0.016902 0.000631 16 H 0.001041 -0.000034 0.002106 0.000020 -0.004215 0.000298 17 C 0.109650 -0.008900 -0.016887 0.000631 -0.022838 -0.000074 18 H -0.018623 -0.000379 -0.004214 0.000298 0.002106 0.000020 19 O -0.000388 -0.000011 0.000474 0.000001 0.000580 -0.000014 20 O -0.010794 0.000523 0.000580 -0.000014 0.000474 0.000001 21 C 0.000260 -0.000038 -0.000126 0.000000 -0.000126 0.000000 22 H -0.000074 0.000000 0.000006 0.000000 0.000006 0.000000 23 H 0.000714 0.000009 -0.000062 0.000000 -0.000062 0.000000 7 8 9 10 11 12 1 C -0.022711 0.000137 0.374478 -0.033026 -0.033820 -0.039431 2 H 0.000137 -0.000004 -0.051200 0.005215 -0.000665 -0.000657 3 C -0.043944 0.007379 -0.023519 -0.031229 0.003492 -0.005861 4 H 0.006077 -0.000145 0.005698 -0.000156 -0.000199 -0.000050 5 C 0.553407 -0.042416 -0.031232 -0.023518 0.001074 0.001687 6 H -0.052128 -0.007995 -0.000156 0.005698 0.000017 -0.000001 7 C 4.999283 0.361914 -0.033021 0.374474 0.001388 0.002385 8 H 0.361914 0.613632 0.005215 -0.051199 -0.000156 -0.000112 9 C -0.033021 0.005215 5.060596 0.333678 0.352742 0.375818 10 C 0.374474 -0.051199 0.333678 5.060580 -0.027675 -0.034061 11 H 0.001388 -0.000156 0.352742 -0.027675 0.605951 -0.042570 12 H 0.002385 -0.000112 0.375818 -0.034061 -0.042570 0.602096 13 H -0.039437 -0.000656 -0.034060 0.375820 0.004406 -0.012447 14 H -0.033812 -0.000667 -0.027676 0.352751 -0.012412 0.004404 15 C 0.109663 -0.008904 -0.014419 -0.004125 0.000553 0.000341 16 H -0.018630 -0.000381 0.000286 0.000461 -0.000050 0.000003 17 C -0.006324 0.001100 -0.004116 -0.014422 -0.010513 0.002064 18 H 0.001041 -0.000034 0.000461 0.000286 0.000522 -0.000059 19 O -0.010799 0.000524 0.000320 -0.004493 0.000124 -0.000028 20 O -0.000389 -0.000011 -0.004501 0.000321 0.013084 0.000029 21 C 0.000260 -0.000038 -0.000449 -0.000448 -0.000292 -0.000014 22 H -0.000074 0.000000 0.000065 0.000066 0.000259 -0.000002 23 H 0.000715 0.000009 0.000523 0.000521 -0.001805 0.000088 13 14 15 16 17 18 1 C 0.002383 0.001390 -0.006324 0.001041 0.109650 -0.018623 2 H -0.000112 -0.000156 0.001099 -0.000034 -0.008900 -0.000379 3 C 0.001689 0.001073 -0.022831 0.002106 -0.016887 -0.004214 4 H -0.000001 0.000017 -0.000074 0.000020 0.000631 0.000298 5 C -0.005865 0.003493 -0.016902 -0.004215 -0.022838 0.002106 6 H -0.000050 -0.000199 0.000631 0.000298 -0.000074 0.000020 7 C -0.039437 -0.033812 0.109663 -0.018630 -0.006324 0.001041 8 H -0.000656 -0.000667 -0.008904 -0.000381 0.001100 -0.000034 9 C -0.034060 -0.027676 -0.014419 0.000286 -0.004116 0.000461 10 C 0.375820 0.352751 -0.004125 0.000461 -0.014422 0.000286 11 H 0.004406 -0.012412 0.000553 -0.000050 -0.010513 0.000522 12 H -0.012447 0.004404 0.000341 0.000003 0.002064 -0.000059 13 H 0.602093 -0.042567 0.002064 -0.000059 0.000341 0.000003 14 H -0.042567 0.605941 -0.010502 0.000522 0.000553 -0.000050 15 C 0.002064 -0.010502 4.923715 0.381033 0.490224 -0.042178 16 H -0.000059 0.000522 0.381033 0.540700 -0.042178 -0.000192 17 C 0.000341 0.000553 0.490224 -0.042178 4.923715 0.381030 18 H 0.000003 -0.000050 -0.042178 -0.000192 0.381030 0.540692 19 O 0.000029 0.013073 0.230647 -0.036733 -0.039176 0.002500 20 O -0.000028 0.000123 -0.039178 0.002500 0.230650 -0.036732 21 C -0.000014 -0.000291 -0.058176 0.005649 -0.058175 0.005649 22 H -0.000002 0.000259 0.003982 0.000081 0.003983 0.000081 23 H 0.000088 -0.001802 0.004888 -0.000394 0.004888 -0.000394 19 20 21 22 23 1 C -0.000388 -0.010794 0.000260 -0.000074 0.000714 2 H -0.000011 0.000523 -0.000038 0.000000 0.000009 3 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 4 H 0.000001 -0.000014 0.000000 0.000000 0.000000 5 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.010799 -0.000389 0.000260 -0.000074 0.000715 8 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 9 C 0.000320 -0.004501 -0.000449 0.000065 0.000523 10 C -0.004493 0.000321 -0.000448 0.000066 0.000521 11 H 0.000124 0.013084 -0.000292 0.000259 -0.001805 12 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 13 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 14 H 0.013073 0.000123 -0.000291 0.000259 -0.001802 15 C 0.230647 -0.039178 -0.058176 0.003982 0.004888 16 H -0.036733 0.002500 0.005649 0.000081 -0.000394 17 C -0.039176 0.230650 -0.058175 0.003983 0.004888 18 H 0.002500 -0.036732 0.005649 0.000081 -0.000394 19 O 8.190571 -0.042486 0.255657 -0.035472 -0.050946 20 O -0.042486 8.190559 0.255654 -0.035471 -0.050945 21 C 0.255657 0.255654 4.669064 0.366226 0.360621 22 H -0.035472 -0.035471 0.366226 0.618299 -0.072753 23 H -0.050946 -0.050945 0.360621 -0.072753 0.665543 Mulliken charges: 1 1 C -0.149466 2 H 0.122802 3 C -0.110655 4 H 0.115828 5 C -0.110653 6 H 0.115826 7 C -0.149475 8 H 0.122807 9 C -0.285532 10 C -0.285518 11 H 0.146544 12 H 0.146375 13 H 0.146381 14 H 0.146533 15 C 0.074772 16 H 0.168165 17 C 0.074774 18 H 0.168163 19 O -0.473955 20 O -0.473952 21 C 0.199147 22 H 0.150534 23 H 0.140554 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026664 3 C 0.005173 5 C 0.005173 7 C -0.026668 9 C 0.007387 10 C 0.007396 15 C 0.242936 17 C 0.242938 19 O -0.473955 20 O -0.473952 21 C 0.490234 Electronic spatial extent (au): = 1462.8731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0620 YY= -66.2574 ZZ= -61.0979 XY= 0.0000 XZ= 2.5923 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5895 YY= -1.7850 ZZ= 3.3745 XY= 0.0000 XZ= 2.5923 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3317 YYY= -0.0010 ZZZ= -4.5899 XYY= -4.5857 XXY= 0.0010 XXZ= 2.3235 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3428 YYYY= -454.0203 ZZZZ= -400.8111 XXXY= 0.0008 XXXZ= 25.2453 YYYX= -0.0016 YYYZ= 0.0009 ZZZX= -1.4220 ZZZY= -0.0015 XXYY= -270.3053 XXZZ= -230.4591 YYZZ= -137.0172 XXYZ= 0.0016 YYXZ= 2.4752 ZZXY= -0.0006 N-N= 6.505339456426D+02 E-N=-2.466036409551D+03 KE= 4.958567439239D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RB3LYP|6-31G(d)|C9H12O2|SR2815|20-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,1.1759807629, -1.3645994691,0.1171319382|H,1.0736545485,-2.4448116252,0.0236126239|C ,2.1183576452,-0.7044015798,-0.6566484887|H,2.6839430142,-1.2453438088 ,-1.412882022|C,2.1184387438,0.7033529669,-0.6573889794|H,2.6840670705 ,1.2434337242,-1.414206389|C,1.176143317,1.3644554363,0.1157117831|H,1 .0739408108,2.4445838386,0.0211027427|C,0.729111716,-0.778453987,1.440 8879176|C,0.7293628323,0.7797243275,1.4401260597|H,-0.2539390963,-1.18 26237659,1.7063695368|H,1.4183011182,-1.1410124739,2.2162077228|H,1.41 88876417,1.1428100234,2.2149021758|H,-0.2534903683,1.1844571213,1.7054 892268|C,-0.7397425827,0.6942044651,-0.9986753197|H,-0.4597285043,1.34 37563109,-1.8111931953|C,-0.739913775,-0.6950158774,-0.9979835117|H,-0 .4600288248,-1.3454711686,-1.8098236827|O,-1.8230423626,1.1480288325,- 0.249895015|O,-1.8233303822,-1.147811252,-0.2487534581|C,-2.4315286194 ,0.0004802425,0.3347985386|H,-3.5082786666,0.0005073962,0.1198357249|H ,-2.2640150388,0.0010013221,1.4206200706||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-500.488669|RMSD=9.612e-009|RMSF=1.784e-006|Dipole=-0.111114 ,-0.0000299,-0.1023307|Quadrupole=-1.0470747,-1.3270663,2.374141,-0.00 1234,-2.0478125,0.0020691|PG=C01 [X(C9H12O2)]||@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 16 minutes 27.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:13:58 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_OptFreq_6-31G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1759807629,-1.3645994691,0.1171319382 H,0,1.0736545485,-2.4448116252,0.0236126239 C,0,2.1183576452,-0.7044015798,-0.6566484887 H,0,2.6839430142,-1.2453438088,-1.412882022 C,0,2.1184387438,0.7033529669,-0.6573889794 H,0,2.6840670705,1.2434337242,-1.414206389 C,0,1.176143317,1.3644554363,0.1157117831 H,0,1.0739408108,2.4445838386,0.0211027427 C,0,0.729111716,-0.778453987,1.4408879176 C,0,0.7293628323,0.7797243275,1.4401260597 H,0,-0.2539390963,-1.1826237659,1.7063695368 H,0,1.4183011182,-1.1410124739,2.2162077228 H,0,1.4188876417,1.1428100234,2.2149021758 H,0,-0.2534903683,1.1844571213,1.7054892268 C,0,-0.7397425827,0.6942044651,-0.9986753197 H,0,-0.4597285043,1.3437563109,-1.8111931953 C,0,-0.739913775,-0.6950158774,-0.9979835117 H,0,-0.4600288248,-1.3454711686,-1.8098236827 O,0,-1.8230423626,1.1480288325,-0.249895015 O,0,-1.8233303822,-1.147811252,-0.2487534581 C,0,-2.4315286194,0.0004802425,0.3347985386 H,0,-3.5082786666,0.0005073962,0.1198357249 H,0,-2.2640150388,0.0010013221,1.4206200706 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5151 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.3157 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4078 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0883 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3866 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.3155 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5582 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(11,23) 2.3501 calculate D2E/DX2 analytically ! ! R18 R(14,23) 2.3503 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.2217 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.533 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 99.6548 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 120.2525 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 98.9689 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 93.718 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.2856 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.4543 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 119.7791 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 119.7791 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.4536 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.2862 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 119.2225 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 120.2492 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 98.9715 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 115.5327 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 99.6498 calculate D2E/DX2 analytically ! ! A18 A(10,7,15) 93.7264 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 112.73 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 109.4907 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 107.6872 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 111.6653 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2795 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 105.6688 calculate D2E/DX2 analytically ! ! A25 A(7,10,9) 112.731 calculate D2E/DX2 analytically ! ! A26 A(7,10,13) 107.6838 calculate D2E/DX2 analytically ! ! A27 A(7,10,14) 109.4937 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 109.279 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 111.6645 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 105.6694 calculate D2E/DX2 analytically ! ! A31 A(9,11,23) 123.519 calculate D2E/DX2 analytically ! ! A32 A(10,14,23) 123.5082 calculate D2E/DX2 analytically ! ! A33 A(7,15,16) 88.4752 calculate D2E/DX2 analytically ! ! A34 A(7,15,17) 106.8173 calculate D2E/DX2 analytically ! ! A35 A(7,15,19) 106.8864 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.1115 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 114.2776 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 108.9928 calculate D2E/DX2 analytically ! ! A39 A(1,17,15) 106.8153 calculate D2E/DX2 analytically ! ! A40 A(1,17,18) 88.4732 calculate D2E/DX2 analytically ! ! A41 A(1,17,20) 106.8885 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 127.1132 calculate D2E/DX2 analytically ! ! A43 A(15,17,20) 108.9921 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 114.278 calculate D2E/DX2 analytically ! ! A45 A(15,19,21) 106.8824 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 106.8827 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3907 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7874 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.8868 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7872 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8869 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0602 calculate D2E/DX2 analytically ! ! A53 A(11,23,14) 60.4756 calculate D2E/DX2 analytically ! ! A54 A(11,23,21) 104.4975 calculate D2E/DX2 analytically ! ! A55 A(14,23,21) 104.5044 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 5.5863 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 171.6756 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 159.4826 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -34.428 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) -100.843 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) 65.2464 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -172.5825 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -47.6316 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 66.7981 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 32.6038 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 157.5547 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -88.0156 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) -70.0322 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) 54.9186 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) 169.3483 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) -178.4039 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) -49.9041 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) 65.0415 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) -56.5211 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) 71.9787 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,20) -173.0757 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,15) 64.9037 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,18) -166.5965 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,20) -51.6509 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -166.1602 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0007 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0015 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 166.1624 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -171.6777 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,10) 34.4328 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,15) -65.2524 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -5.5892 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,10) -159.4787 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) 100.8361 calculate D2E/DX2 analytically ! ! D35 D(5,7,10,9) -32.6225 calculate D2E/DX2 analytically ! ! D36 D(5,7,10,13) 87.9945 calculate D2E/DX2 analytically ! ! D37 D(5,7,10,14) -157.5754 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,9) 172.5701 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,13) -66.8129 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,14) 47.6172 calculate D2E/DX2 analytically ! ! D41 D(15,7,10,9) 70.0211 calculate D2E/DX2 analytically ! ! D42 D(15,7,10,13) -169.3618 calculate D2E/DX2 analytically ! ! D43 D(15,7,10,14) -54.9317 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) -71.975 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) 56.5242 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,19) 173.0795 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 49.9081 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) 178.4073 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) -65.0375 calculate D2E/DX2 analytically ! ! D50 D(10,7,15,16) 166.6012 calculate D2E/DX2 analytically ! ! D51 D(10,7,15,17) -64.8996 calculate D2E/DX2 analytically ! ! D52 D(10,7,15,19) 51.6557 calculate D2E/DX2 analytically ! ! D53 D(1,9,10,7) 0.0119 calculate D2E/DX2 analytically ! ! D54 D(1,9,10,13) -119.6875 calculate D2E/DX2 analytically ! ! D55 D(1,9,10,14) 123.7724 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,7) -123.7444 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,13) 116.5561 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,14) 0.016 calculate D2E/DX2 analytically ! ! D59 D(12,9,10,7) 119.7154 calculate D2E/DX2 analytically ! ! D60 D(12,9,10,13) 0.016 calculate D2E/DX2 analytically ! ! D61 D(12,9,10,14) -116.5242 calculate D2E/DX2 analytically ! ! D62 D(1,9,11,23) -101.4954 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,23) 24.07 calculate D2E/DX2 analytically ! ! D64 D(12,9,11,23) 142.7825 calculate D2E/DX2 analytically ! ! D65 D(7,10,14,23) 101.4778 calculate D2E/DX2 analytically ! ! D66 D(9,10,14,23) -24.0906 calculate D2E/DX2 analytically ! ! D67 D(13,10,14,23) -142.8024 calculate D2E/DX2 analytically ! ! D68 D(9,11,23,14) -26.0301 calculate D2E/DX2 analytically ! ! D69 D(9,11,23,21) 72.6466 calculate D2E/DX2 analytically ! ! D70 D(10,14,23,11) 26.0387 calculate D2E/DX2 analytically ! ! D71 D(10,14,23,21) -72.6263 calculate D2E/DX2 analytically ! ! D72 D(7,15,17,1) -0.0009 calculate D2E/DX2 analytically ! ! D73 D(7,15,17,18) -101.1734 calculate D2E/DX2 analytically ! ! D74 D(7,15,17,20) 115.1479 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,1) 101.1751 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0026 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,20) -143.6761 calculate D2E/DX2 analytically ! ! D78 D(19,15,17,1) -115.1486 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,18) 143.6789 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,20) 0.0002 calculate D2E/DX2 analytically ! ! D81 D(7,15,19,21) -109.4397 calculate D2E/DX2 analytically ! ! D82 D(16,15,19,21) 154.4516 calculate D2E/DX2 analytically ! ! D83 D(17,15,19,21) 5.6634 calculate D2E/DX2 analytically ! ! D84 D(1,17,20,21) 109.4379 calculate D2E/DX2 analytically ! ! D85 D(15,17,20,21) -5.6636 calculate D2E/DX2 analytically ! ! D86 D(18,17,20,21) -154.4546 calculate D2E/DX2 analytically ! ! D87 D(15,19,21,20) -9.0677 calculate D2E/DX2 analytically ! ! D88 D(15,19,21,22) -128.3877 calculate D2E/DX2 analytically ! ! D89 D(15,19,21,23) 110.4281 calculate D2E/DX2 analytically ! ! D90 D(17,20,21,19) 9.0679 calculate D2E/DX2 analytically ! ! D91 D(17,20,21,22) 128.388 calculate D2E/DX2 analytically ! ! D92 D(17,20,21,23) -110.4279 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,11) -90.3229 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,14) -27.6369 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,11) 27.6367 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,14) 90.3227 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,11) 148.6568 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,14) -148.6572 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175981 -1.364599 0.117132 2 1 0 1.073655 -2.444812 0.023613 3 6 0 2.118358 -0.704402 -0.656648 4 1 0 2.683943 -1.245344 -1.412882 5 6 0 2.118439 0.703353 -0.657389 6 1 0 2.684067 1.243434 -1.414206 7 6 0 1.176143 1.364455 0.115712 8 1 0 1.073941 2.444584 0.021103 9 6 0 0.729112 -0.778454 1.440888 10 6 0 0.729363 0.779724 1.440126 11 1 0 -0.253939 -1.182624 1.706370 12 1 0 1.418301 -1.141012 2.216208 13 1 0 1.418888 1.142810 2.214902 14 1 0 -0.253490 1.184457 1.705489 15 6 0 -0.739743 0.694204 -0.998675 16 1 0 -0.459729 1.343756 -1.811193 17 6 0 -0.739914 -0.695016 -0.997984 18 1 0 -0.460029 -1.345471 -1.809824 19 8 0 -1.823042 1.148029 -0.249895 20 8 0 -1.823330 -1.147811 -0.248753 21 6 0 -2.431529 0.000480 0.334799 22 1 0 -3.508279 0.000507 0.119836 23 1 0 -2.264015 0.001001 1.420620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089071 0.000000 3 C 1.386604 2.140838 0.000000 4 H 2.151538 2.468860 1.088299 0.000000 5 C 2.400945 3.386189 1.407755 2.165175 0.000000 6 H 3.379520 4.273629 2.165175 2.488778 1.088299 7 C 2.729055 3.811758 2.400933 3.379513 1.386601 8 H 3.811760 4.889396 3.386187 4.273638 2.140844 9 C 1.515120 2.214526 2.516972 3.490466 2.920402 10 C 2.558888 3.538740 2.920342 4.007610 2.516929 11 H 2.145568 2.487427 3.382358 4.285419 3.843493 12 H 2.124813 2.574130 2.988982 3.844870 3.485604 13 H 3.278223 4.218052 3.485291 4.523766 2.988737 14 H 3.326253 4.214453 3.843585 4.925108 3.382411 15 C 3.025507 3.766551 3.200284 3.956645 2.878500 16 H 3.705290 4.480070 3.489191 4.092036 2.896261 17 C 2.315702 2.719278 2.878596 3.492534 3.200253 18 H 2.527855 2.631012 2.896353 3.170512 3.489166 19 O 3.929650 4.623220 4.373966 5.233898 3.987363 20 O 3.029313 3.185736 3.987467 4.656202 4.373938 21 C 3.863282 4.285160 4.709702 5.547478 4.709636 22 H 4.879120 5.194512 5.723536 6.499614 5.723462 23 H 3.923967 4.367341 4.900799 5.836471 4.900747 6 7 8 9 10 6 H 0.000000 7 C 2.151541 0.000000 8 H 2.468882 1.089070 0.000000 9 C 4.007673 2.558904 3.538738 0.000000 10 C 3.490431 1.515123 2.214524 1.558179 0.000000 11 H 4.925000 3.326100 4.214264 1.095547 2.211013 12 H 4.524119 3.278428 4.218243 1.098886 2.183156 13 H 3.844637 2.124771 2.574172 2.183150 1.098887 14 H 4.285466 2.145610 2.487398 2.211004 1.095549 15 C 3.492390 2.315537 2.719048 3.205889 2.848392 16 H 3.170349 2.527740 2.630831 4.061176 3.507584 17 C 3.956573 3.025395 3.766390 2.848349 3.205934 18 H 4.091978 3.705192 4.479941 3.507519 4.061192 19 O 4.656045 3.029129 3.185437 3.617122 3.083276 20 O 5.233829 3.929524 4.623019 3.083225 3.617174 21 C 5.547366 3.863124 4.284899 3.437996 3.438053 22 H 6.499484 4.878953 5.194227 4.506377 4.506434 23 H 5.836386 3.923835 4.367115 3.093019 3.093073 11 12 13 14 15 11 H 0.000000 12 H 1.748729 0.000000 13 H 2.909398 2.283823 0.000000 14 H 2.367081 2.909214 1.748738 0.000000 15 C 3.328026 4.284933 3.897180 2.790931 0.000000 16 H 4.335688 5.091270 4.447361 3.526325 1.077270 17 C 2.790602 3.897157 4.284934 3.328332 1.389221 18 H 3.525990 4.447343 5.091197 4.335968 2.212799 19 O 3.423594 4.672010 4.072513 2.507658 1.392899 20 O 2.507331 4.072377 4.672100 3.423878 2.264855 21 C 2.832462 4.434399 4.434570 2.832745 2.263083 22 H 3.808886 5.474398 5.474589 3.809157 3.065465 23 H 2.350112 3.936573 3.936799 2.350304 2.942266 16 17 18 19 20 16 H 0.000000 17 C 2.212782 0.000000 18 H 2.689228 1.077271 0.000000 19 O 2.081967 2.264866 3.241716 0.000000 20 O 3.241687 1.392897 2.081970 2.295840 0.000000 21 C 3.208998 2.263092 3.209019 1.424426 1.424434 22 H 3.850565 3.065472 3.850594 2.072083 2.072087 23 H 3.937392 2.942273 3.937400 2.073825 2.073833 21 22 23 21 C 0.000000 22 H 1.097998 0.000000 23 H 1.098667 1.800064 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 -1.194127 1.364534 0.078147 2 1 0 -1.088810 2.444705 -0.012489 3 6 0 -2.109684 0.703763 -0.726718 4 1 0 -2.649391 1.244190 -1.501992 5 6 0 -2.109587 -0.703992 -0.726632 6 1 0 -2.649200 -1.244588 -1.501855 7 6 0 -1.193945 -1.364521 0.078329 8 1 0 -1.088479 -2.444691 -0.012129 9 6 0 -0.792285 0.779220 1.416623 10 6 0 -0.792341 -0.778958 1.416771 11 1 0 0.181166 1.183672 1.715010 12 1 0 -1.507378 1.142143 2.167943 13 1 0 -1.507672 -1.141680 2.167962 14 1 0 0.181005 -1.183409 1.715508 15 6 0 0.758512 -0.694675 -0.970924 16 1 0 0.506249 -1.344738 -1.792077 17 6 0 0.758509 0.694545 -0.971045 18 1 0 0.506210 1.344490 -1.792281 19 8 0 1.815879 -1.147923 -0.185616 20 8 0 1.815879 1.147918 -0.185817 21 6 0 2.404089 0.000046 0.418675 22 1 0 3.487502 0.000031 0.240304 23 1 0 2.199895 0.000138 1.498200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100608 1.0127449 0.9486859 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 650.5339456426 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_OptFreq_6-31G.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=164758057. 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) = -500.488668995 A.U. after 1 cycles NFock= 1 Conv=0.83D-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= 1.78D+02 8.74D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.71D-13 9.48D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.40D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14920 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37045 1.39833 1.42705 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27990 2.29194 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87995 2.94457 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999250 0.361913 0.553433 -0.052126 -0.043944 0.006077 2 H 0.361913 0.613634 -0.042415 -0.007995 0.007379 -0.000145 3 C 0.553433 -0.042415 4.906204 0.367130 0.509926 -0.051750 4 H -0.052126 -0.007995 0.367130 0.624219 -0.051752 -0.007408 5 C -0.043944 0.007379 0.509926 -0.051752 4.906258 0.367131 6 H 0.006077 -0.000145 -0.051750 -0.007408 0.367131 0.624219 7 C -0.022711 0.000137 -0.043944 0.006077 0.553407 -0.052128 8 H 0.000137 -0.000004 0.007379 -0.000145 -0.042416 -0.007995 9 C 0.374478 -0.051200 -0.023519 0.005698 -0.031232 -0.000156 10 C -0.033026 0.005215 -0.031229 -0.000156 -0.023518 0.005698 11 H -0.033820 -0.000665 0.003492 -0.000199 0.001074 0.000017 12 H -0.039431 -0.000657 -0.005861 -0.000050 0.001687 -0.000001 13 H 0.002383 -0.000112 0.001689 -0.000001 -0.005865 -0.000050 14 H 0.001390 -0.000156 0.001073 0.000017 0.003493 -0.000199 15 C -0.006324 0.001099 -0.022831 -0.000074 -0.016902 0.000631 16 H 0.001041 -0.000034 0.002106 0.000020 -0.004215 0.000298 17 C 0.109650 -0.008900 -0.016887 0.000631 -0.022838 -0.000074 18 H -0.018623 -0.000379 -0.004214 0.000298 0.002106 0.000020 19 O -0.000388 -0.000011 0.000474 0.000001 0.000580 -0.000014 20 O -0.010794 0.000523 0.000580 -0.000014 0.000474 0.000001 21 C 0.000260 -0.000038 -0.000126 0.000000 -0.000126 0.000000 22 H -0.000074 0.000000 0.000006 0.000000 0.000006 0.000000 23 H 0.000714 0.000009 -0.000062 0.000000 -0.000062 0.000000 7 8 9 10 11 12 1 C -0.022711 0.000137 0.374478 -0.033026 -0.033820 -0.039431 2 H 0.000137 -0.000004 -0.051200 0.005215 -0.000665 -0.000657 3 C -0.043944 0.007379 -0.023519 -0.031229 0.003492 -0.005861 4 H 0.006077 -0.000145 0.005698 -0.000156 -0.000199 -0.000050 5 C 0.553407 -0.042416 -0.031232 -0.023518 0.001074 0.001687 6 H -0.052128 -0.007995 -0.000156 0.005698 0.000017 -0.000001 7 C 4.999285 0.361914 -0.033021 0.374474 0.001388 0.002385 8 H 0.361914 0.613632 0.005215 -0.051199 -0.000156 -0.000112 9 C -0.033021 0.005215 5.060596 0.333678 0.352742 0.375818 10 C 0.374474 -0.051199 0.333678 5.060580 -0.027675 -0.034061 11 H 0.001388 -0.000156 0.352742 -0.027675 0.605951 -0.042570 12 H 0.002385 -0.000112 0.375818 -0.034061 -0.042570 0.602096 13 H -0.039437 -0.000656 -0.034060 0.375820 0.004406 -0.012447 14 H -0.033812 -0.000667 -0.027676 0.352750 -0.012412 0.004404 15 C 0.109663 -0.008904 -0.014419 -0.004125 0.000553 0.000341 16 H -0.018630 -0.000381 0.000286 0.000461 -0.000050 0.000003 17 C -0.006324 0.001100 -0.004116 -0.014422 -0.010513 0.002064 18 H 0.001041 -0.000034 0.000461 0.000286 0.000522 -0.000059 19 O -0.010799 0.000524 0.000320 -0.004493 0.000124 -0.000028 20 O -0.000389 -0.000011 -0.004501 0.000321 0.013084 0.000029 21 C 0.000260 -0.000038 -0.000449 -0.000448 -0.000292 -0.000014 22 H -0.000074 0.000000 0.000065 0.000066 0.000259 -0.000002 23 H 0.000715 0.000009 0.000523 0.000521 -0.001805 0.000088 13 14 15 16 17 18 1 C 0.002383 0.001390 -0.006324 0.001041 0.109650 -0.018623 2 H -0.000112 -0.000156 0.001099 -0.000034 -0.008900 -0.000379 3 C 0.001689 0.001073 -0.022831 0.002106 -0.016887 -0.004214 4 H -0.000001 0.000017 -0.000074 0.000020 0.000631 0.000298 5 C -0.005865 0.003493 -0.016902 -0.004215 -0.022838 0.002106 6 H -0.000050 -0.000199 0.000631 0.000298 -0.000074 0.000020 7 C -0.039437 -0.033812 0.109663 -0.018630 -0.006324 0.001041 8 H -0.000656 -0.000667 -0.008904 -0.000381 0.001100 -0.000034 9 C -0.034060 -0.027676 -0.014419 0.000286 -0.004116 0.000461 10 C 0.375820 0.352750 -0.004125 0.000461 -0.014422 0.000286 11 H 0.004406 -0.012412 0.000553 -0.000050 -0.010513 0.000522 12 H -0.012447 0.004404 0.000341 0.000003 0.002064 -0.000059 13 H 0.602093 -0.042567 0.002064 -0.000059 0.000341 0.000003 14 H -0.042567 0.605941 -0.010502 0.000522 0.000553 -0.000050 15 C 0.002064 -0.010502 4.923713 0.381033 0.490224 -0.042178 16 H -0.000059 0.000522 0.381033 0.540700 -0.042178 -0.000192 17 C 0.000341 0.000553 0.490224 -0.042178 4.923718 0.381030 18 H 0.000003 -0.000050 -0.042178 -0.000192 0.381030 0.540692 19 O 0.000029 0.013073 0.230647 -0.036733 -0.039176 0.002500 20 O -0.000028 0.000123 -0.039178 0.002500 0.230650 -0.036732 21 C -0.000014 -0.000291 -0.058176 0.005649 -0.058175 0.005649 22 H -0.000002 0.000259 0.003982 0.000081 0.003983 0.000081 23 H 0.000088 -0.001802 0.004888 -0.000394 0.004888 -0.000394 19 20 21 22 23 1 C -0.000388 -0.010794 0.000260 -0.000074 0.000714 2 H -0.000011 0.000523 -0.000038 0.000000 0.000009 3 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 4 H 0.000001 -0.000014 0.000000 0.000000 0.000000 5 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.010799 -0.000389 0.000260 -0.000074 0.000715 8 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 9 C 0.000320 -0.004501 -0.000449 0.000065 0.000523 10 C -0.004493 0.000321 -0.000448 0.000066 0.000521 11 H 0.000124 0.013084 -0.000292 0.000259 -0.001805 12 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 13 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 14 H 0.013073 0.000123 -0.000291 0.000259 -0.001802 15 C 0.230647 -0.039178 -0.058176 0.003982 0.004888 16 H -0.036733 0.002500 0.005649 0.000081 -0.000394 17 C -0.039176 0.230650 -0.058175 0.003983 0.004888 18 H 0.002500 -0.036732 0.005649 0.000081 -0.000394 19 O 8.190570 -0.042486 0.255657 -0.035472 -0.050946 20 O -0.042486 8.190560 0.255653 -0.035471 -0.050945 21 C 0.255657 0.255653 4.669064 0.366226 0.360621 22 H -0.035472 -0.035471 0.366226 0.618299 -0.072753 23 H -0.050946 -0.050945 0.360621 -0.072753 0.665543 Mulliken charges: 1 1 C -0.149466 2 H 0.122802 3 C -0.110654 4 H 0.115827 5 C -0.110652 6 H 0.115826 7 C -0.149477 8 H 0.122808 9 C -0.285532 10 C -0.285518 11 H 0.146544 12 H 0.146376 13 H 0.146381 14 H 0.146533 15 C 0.074773 16 H 0.168164 17 C 0.074772 18 H 0.168164 19 O -0.473954 20 O -0.473952 21 C 0.199147 22 H 0.150534 23 H 0.140554 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026663 3 C 0.005173 5 C 0.005174 7 C -0.026669 9 C 0.007387 10 C 0.007396 15 C 0.242937 17 C 0.242936 19 O -0.473954 20 O -0.473952 21 C 0.490234 APT charges: 1 1 C 0.123496 2 H -0.027093 3 C -0.099154 4 H 0.001911 5 C -0.099224 6 H 0.001912 7 C 0.123533 8 H -0.027087 9 C 0.068939 10 C 0.068948 11 H -0.021292 12 H -0.041896 13 H -0.041896 14 H -0.021302 15 C 0.345731 16 H 0.008167 17 C 0.345742 18 H 0.008171 19 O -0.678479 20 O -0.678525 21 C 0.788432 22 H -0.078346 23 H -0.070691 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096402 3 C -0.097242 5 C -0.097311 7 C 0.096446 9 C 0.005751 10 C 0.005750 15 C 0.353898 17 C 0.353914 19 O -0.678479 20 O -0.678525 21 C 0.639396 Electronic spatial extent (au): = 1462.8731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0619 YY= -66.2574 ZZ= -61.0979 XY= 0.0000 XZ= 2.5923 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5895 YY= -1.7850 ZZ= 3.3745 XY= 0.0000 XZ= 2.5923 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3317 YYY= -0.0010 ZZZ= -4.5899 XYY= -4.5857 XXY= 0.0010 XXZ= 2.3235 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3426 YYYY= -454.0203 ZZZZ= -400.8111 XXXY= 0.0007 XXXZ= 25.2453 YYYX= -0.0017 YYYZ= 0.0009 ZZZX= -1.4220 ZZZY= -0.0015 XXYY= -270.3053 XXZZ= -230.4591 YYZZ= -137.0172 XXYZ= 0.0016 YYXZ= 2.4752 ZZXY= -0.0007 N-N= 6.505339456426D+02 E-N=-2.466036410844D+03 KE= 4.958567432080D+02 Exact polarizability: 121.187 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.010 0.003 180.117 8.212 -0.002 127.240 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 --- -528.8151 -6.6267 -0.0007 0.0005 0.0008 1.1512 Low frequencies --- 12.4672 98.5260 123.2991 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6032423 5.1133467 9.0087267 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 -- -528.8151 98.5212 123.2957 Red. masses -- 6.9481 4.2689 2.4724 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4122 0.0098 10.1058 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 2 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 3 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 4 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 5 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 6 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 7 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 8 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 9 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 10 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 11 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 12 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 13 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 14 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 15 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 16 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 17 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 18 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 19 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 20 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 23 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1403 173.0545 200.0927 Red. masses -- 4.5149 4.0364 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4429 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 2 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 3 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 4 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 5 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 6 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 7 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 8 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 9 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 10 6 0.03 0.01 0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 11 1 -0.10 0.05 0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 12 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 13 1 0.20 0.04 0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 14 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 15 6 0.06 0.07 -0.09 0.02 0.00 -0.09 0.01 0.02 0.00 16 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 17 6 -0.06 0.07 0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 18 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 0.03 0.01 19 8 0.08 0.02 -0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 20 8 -0.08 0.02 0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 21 6 0.00 -0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 22 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 23 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2542 278.3694 369.6592 Red. masses -- 6.9577 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3913 0.2552 0.6306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 2 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 3 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 4 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 5 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 6 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 7 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 8 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 9 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 10 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 11 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 12 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 13 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 14 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 15 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 16 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 17 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 18 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 19 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 20 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8260 539.4771 592.9157 Red. masses -- 4.7174 4.0281 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5672 0.8388 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 0.02 0.02 -0.03 0.14 0.10 -0.04 0.01 2 1 0.03 0.03 0.06 -0.01 -0.05 -0.10 -0.05 -0.02 -0.02 3 6 0.14 0.04 -0.20 0.21 -0.14 0.00 -0.04 -0.06 0.16 4 1 0.31 -0.03 -0.37 0.45 -0.05 -0.11 -0.18 0.04 0.33 5 6 -0.14 0.04 0.20 -0.21 -0.14 0.00 0.04 -0.06 -0.16 6 1 -0.31 -0.03 0.37 -0.45 -0.05 0.11 0.18 0.04 -0.33 7 6 0.11 0.05 -0.02 -0.02 -0.03 -0.14 -0.11 -0.03 -0.01 8 1 -0.03 0.03 -0.06 0.01 -0.05 0.10 0.05 -0.02 0.02 9 6 -0.02 -0.11 -0.05 0.03 0.15 0.16 0.01 0.06 0.04 10 6 0.02 -0.11 0.05 -0.03 0.15 -0.16 -0.01 0.06 -0.04 11 1 0.02 -0.10 -0.17 0.08 0.09 0.12 -0.05 0.08 0.25 12 1 0.10 -0.10 0.06 0.09 0.09 0.25 -0.17 0.03 -0.11 13 1 -0.10 -0.10 -0.06 -0.09 0.09 -0.25 0.17 0.03 0.11 14 1 -0.02 -0.10 0.17 -0.08 0.09 -0.12 0.05 0.08 -0.25 15 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 16 1 -0.13 0.03 0.12 0.10 0.05 -0.11 -0.24 -0.04 0.23 17 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 18 1 0.13 0.03 -0.12 -0.10 0.05 0.11 0.24 -0.04 -0.23 19 8 0.06 0.03 -0.06 -0.01 0.01 0.01 0.05 0.03 -0.06 20 8 -0.06 0.03 0.06 0.01 0.01 -0.01 -0.05 0.03 0.06 21 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 595.6406 707.3954 745.7571 Red. masses -- 5.4318 1.2350 5.6445 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8944 31.5982 1.8724 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 2 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 3 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 4 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 5 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 6 1 0.03 0.21 0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 7 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 8 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 9 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 10 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 11 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 12 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 13 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 14 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 15 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 16 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 17 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 18 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 19 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 22 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 23 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 16 17 18 A A A Frequencies -- 782.8966 811.9929 834.9220 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7269 0.0033 19.2695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 2 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 3 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 4 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 5 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 6 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 7 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 8 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 9 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 10 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 11 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 12 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 13 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 14 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.02 0.05 15 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 16 1 0.36 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 17 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 18 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 19 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 20 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 22 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 23 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 19 20 21 A A A Frequencies -- 840.1782 855.6471 875.8252 Red. masses -- 2.2466 1.4309 3.2616 Frc consts -- 0.9344 0.6172 1.4741 IR Inten -- 0.0201 0.2014 20.3606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 2 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 3 6 -0.05 0.01 -0.05 0.01 0.01 -0.04 -0.04 0.02 0.03 4 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 5 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 6 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 7 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 8 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 9 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 10 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 11 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 12 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 13 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 14 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 15 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 16 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 17 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 18 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 21 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8027 948.6886 961.8721 Red. masses -- 2.2214 3.1663 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6109 48.4158 1.5858 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 2 1 0.05 0.11 -0.25 -0.05 -0.02 0.08 0.50 -0.07 -0.15 3 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 4 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 5 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 6 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 7 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 8 1 -0.05 0.11 0.26 0.06 -0.02 -0.08 0.50 0.07 -0.15 9 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 10 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 11 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 12 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 13 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 14 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 15 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 16 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 17 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 18 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 19 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 20 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 21 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 25 26 27 A A A Frequencies -- 962.4956 1007.0800 1012.0946 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2343 1.0622 IR Inten -- 12.9740 19.6761 7.3890 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 2 1 -0.13 0.11 -0.01 -0.23 0.00 0.02 -0.49 0.00 0.34 3 6 -0.03 -0.04 0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 4 1 0.51 -0.13 -0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 5 6 0.03 -0.04 -0.12 0.00 0.01 0.03 0.08 0.06 0.05 6 1 -0.51 -0.13 0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 7 6 -0.01 0.10 0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 8 1 0.13 0.11 0.01 -0.23 0.00 0.02 0.49 0.00 -0.33 9 6 0.02 -0.04 -0.06 -0.01 0.02 0.01 0.02 0.03 0.08 10 6 -0.02 -0.04 0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 11 1 -0.02 -0.06 0.09 0.02 -0.04 0.00 0.04 0.01 0.05 12 1 -0.06 -0.08 -0.12 0.04 0.12 0.00 0.01 0.05 0.06 13 1 0.06 -0.08 0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 14 1 0.02 -0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 15 6 0.01 -0.01 -0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 16 1 0.07 -0.04 -0.01 0.15 0.24 0.08 0.08 0.01 -0.05 17 6 -0.01 -0.01 0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 18 1 -0.07 -0.04 0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 19 8 0.00 0.02 0.00 -0.05 0.17 -0.02 0.01 0.01 0.00 20 8 0.00 0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 21 6 0.00 -0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 22 1 0.00 -0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 23 1 0.00 -0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2363 1053.6328 1071.1456 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1917 5.9466 96.9387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 2 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 3 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 4 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 5 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 6 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 7 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 8 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 9 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 10 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 11 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 12 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 13 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 14 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 15 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 16 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 17 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 18 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 19 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 20 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 21 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 22 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 23 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.3092 1111.4539 1158.1958 Red. masses -- 3.1551 1.7231 1.4830 Frc consts -- 2.2302 1.2541 1.1721 IR Inten -- 0.6400 0.6254 6.9885 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 2 1 -0.04 0.03 0.01 0.10 0.03 0.31 -0.02 0.00 -0.02 3 6 0.02 -0.01 0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 4 1 -0.01 -0.01 0.02 0.13 0.47 0.10 0.01 0.02 0.01 5 6 -0.02 -0.01 -0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 6 1 0.01 -0.01 -0.02 0.13 -0.47 0.10 0.01 -0.02 0.01 7 6 -0.02 0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 8 1 0.04 0.03 -0.01 0.10 -0.03 0.31 -0.02 0.00 -0.02 9 6 -0.04 0.00 0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 10 6 0.04 0.00 -0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 11 1 0.01 -0.05 -0.09 -0.01 0.16 -0.12 0.01 -0.03 0.02 12 1 0.05 0.01 0.08 -0.03 0.24 -0.11 -0.01 0.03 -0.02 13 1 -0.05 0.01 -0.08 -0.03 -0.24 -0.11 -0.01 -0.03 -0.02 14 1 -0.01 -0.05 0.09 -0.01 -0.16 -0.12 0.01 0.03 0.02 15 6 0.13 0.00 0.21 -0.01 -0.01 0.00 -0.02 0.01 -0.01 16 1 0.58 0.12 -0.04 0.03 -0.03 0.00 -0.02 0.01 -0.01 17 6 -0.13 0.00 -0.21 -0.01 0.01 0.00 -0.02 -0.01 -0.01 18 1 -0.58 0.12 0.04 0.03 0.03 0.00 -0.02 -0.01 -0.01 19 8 -0.10 -0.04 -0.10 0.01 0.00 0.00 -0.02 0.01 0.05 20 8 0.10 -0.04 0.10 0.01 0.00 0.00 -0.02 -0.01 0.05 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.12 0.00 -0.14 22 1 0.00 -0.16 0.00 -0.01 0.00 -0.01 0.27 0.00 0.65 23 1 0.00 -0.19 0.00 -0.01 0.00 -0.01 -0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5447 1184.7851 1206.1975 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0136 0.0018 208.2366 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.04 0.04 0.05 -0.01 -0.01 0.00 2 1 0.18 0.02 0.37 0.29 0.05 0.46 0.10 0.00 0.18 3 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 -0.01 0.00 4 1 -0.17 -0.38 -0.15 -0.16 -0.36 -0.15 -0.10 -0.23 -0.09 5 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 0.01 0.00 6 1 -0.17 0.38 -0.15 0.16 -0.36 0.15 -0.10 0.23 -0.09 7 6 0.02 0.00 0.01 -0.04 0.04 -0.05 -0.01 0.01 0.00 8 1 0.18 -0.02 0.37 -0.29 0.05 -0.46 0.10 0.00 0.18 9 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 10 6 -0.01 -0.02 0.00 0.01 0.01 0.01 0.02 0.00 0.01 11 1 -0.06 0.28 -0.19 -0.01 0.06 -0.04 0.02 -0.01 0.02 12 1 0.02 -0.03 0.05 -0.01 0.10 -0.05 -0.07 0.27 -0.20 13 1 0.02 0.03 0.05 0.01 0.10 0.05 -0.07 -0.27 -0.20 14 1 -0.06 -0.28 -0.19 0.01 0.06 0.04 0.02 0.01 0.02 15 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 16 1 0.00 -0.03 0.05 0.00 0.00 -0.01 -0.31 0.31 -0.18 17 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 18 1 0.00 0.03 0.05 0.00 0.00 0.01 -0.31 -0.31 -0.18 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 0.08 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 0.08 21 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 0.04 0.00 0.06 0.00 -0.02 0.00 -0.09 0.00 -0.09 23 1 -0.05 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 -0.03 37 38 39 A A A Frequencies -- 1208.1284 1236.3038 1298.8958 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9053 1.0631 1.0852 IR Inten -- 0.0165 22.3044 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 2 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 4 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 6 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 7 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 8 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 9 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 10 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 11 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 12 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 13 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 14 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 15 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 16 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 17 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 18 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 19 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 20 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2828 1318.7121 1371.3561 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 2 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 3 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 4 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 5 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 6 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 7 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 8 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 9 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 10 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 11 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 12 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 13 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 14 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 15 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 16 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 18 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 19 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 -0.03 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 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 43 44 45 A A A Frequencies -- 1403.4393 1453.8215 1464.5520 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7745 81.0522 4.2217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 2 1 0.21 0.05 0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 3 6 -0.01 -0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 4 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 5 6 0.01 -0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 6 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 7 6 0.04 0.04 0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 8 1 -0.21 0.05 -0.30 0.04 0.03 0.27 0.01 0.00 0.00 9 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 10 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 11 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 12 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 13 1 0.07 0.16 0.11 0.02 0.24 0.17 0.02 -0.02 0.01 14 1 0.01 0.24 0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 15 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 16 1 0.01 0.00 -0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 17 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 18 1 -0.01 0.00 0.01 0.39 0.15 0.17 0.10 0.14 0.05 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 20 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 21 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 22 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 23 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 46 47 48 A A A Frequencies -- 1482.8118 1521.1460 1540.2821 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8110 IR Inten -- 17.0260 1.3328 6.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.12 0.01 0.01 0.01 0.02 0.02 0.02 2 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 0.02 -0.03 3 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 4 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 0.03 0.05 0.02 5 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 -0.02 0.06 -0.02 6 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 0.03 -0.05 0.02 7 6 0.09 0.00 0.12 -0.01 0.01 -0.01 0.02 -0.02 0.02 8 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 9 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 10 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 11 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 -0.23 0.26 0.34 12 1 -0.06 0.05 -0.10 0.36 0.25 0.21 0.35 0.26 0.18 13 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 14 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 15 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 16 1 0.11 -0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 0.05 17 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 18 1 0.11 0.04 0.06 0.01 0.01 0.00 0.06 0.03 0.05 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 -0.08 23 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.02 49 50 51 A A A Frequencies -- 1559.5862 1583.0484 1601.7141 Red. masses -- 2.9910 1.0960 3.6475 Frc consts -- 4.2864 1.6183 5.5133 IR Inten -- 8.0770 7.1248 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 0.08 0.17 2 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 3 6 0.07 0.22 0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 4 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 0.45 0.04 5 6 0.07 -0.22 0.05 0.00 0.00 0.00 0.16 -0.12 0.16 6 1 -0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 7 6 -0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 8 1 -0.06 0.09 -0.02 0.00 0.00 0.00 0.14 0.10 0.25 9 6 -0.01 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 10 6 -0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 0.03 11 1 -0.14 0.07 0.37 0.03 -0.04 -0.03 0.04 -0.01 -0.23 12 1 0.28 0.09 0.22 -0.04 -0.03 -0.03 -0.11 -0.07 -0.09 13 1 0.28 -0.08 0.22 -0.04 0.03 -0.03 0.11 -0.06 0.09 14 1 -0.14 -0.07 0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 15 6 0.00 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 16 1 -0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 17 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 19 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 -0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 23 1 -0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4167 3020.9149 3036.3393 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5770 106.6610 72.4736 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 10 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 11 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 12 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 13 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 14 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 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 -0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 55 56 57 A A A Frequencies -- 3061.2112 3069.1072 3087.3762 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5108 7.6579 35.9191 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 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 10 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 11 1 -0.06 -0.02 -0.02 0.62 0.25 0.18 0.60 0.24 0.18 12 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 13 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 14 1 -0.06 0.02 -0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 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 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 23 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 58 59 60 A A A Frequencies -- 3153.4883 3159.2496 3171.8830 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9199 5.7971 49.5599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 2 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 3 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 4 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 5 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 6 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 7 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 8 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 12 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 14 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 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 0.00 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 -- 3185.8071 3290.9065 3307.6452 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7691 0.0857 1.5880 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.30 0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 16 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 17 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 18 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 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 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.860601782.029461902.35903 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00002 Z -0.01599 -0.00002 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01274 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.4 (Joules/Mol) 121.69919 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.75 177.39 194.44 248.99 287.89 (Kelvin) 351.43 400.51 531.86 730.65 776.19 853.07 856.99 1017.78 1072.98 1126.41 1168.28 1201.27 1208.83 1231.08 1260.12 1330.58 1364.95 1383.92 1384.81 1448.96 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.38 1704.29 1704.64 1735.45 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.51 4341.38 4346.42 4368.61 4404.39 4415.76 4442.04 4537.16 4545.45 4563.63 4583.66 4734.87 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.559 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.048 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429426D-73 -73.367112 -168.934018 Total V=0 0.690092D+16 15.838907 36.470431 Vib (Bot) 0.909233D-87 -87.041325 -200.420057 Vib (Bot) 1 0.208367D+01 0.318830 0.734132 Vib (Bot) 2 0.165618D+01 0.219107 0.504512 Vib (Bot) 3 0.150657D+01 0.177988 0.409833 Vib (Bot) 4 0.116335D+01 0.065712 0.151306 Vib (Bot) 5 0.996480D+00 -0.001532 -0.003527 Vib (Bot) 6 0.801206D+00 -0.096256 -0.221637 Vib (Bot) 7 0.691264D+00 -0.160356 -0.369233 Vib (Bot) 8 0.492620D+00 -0.307488 -0.708018 Vib (Bot) 9 0.321386D+00 -0.492973 -1.135113 Vib (Bot) 10 0.293828D+00 -0.531907 -1.224762 Vib (Bot) 11 0.253673D+00 -0.595726 -1.371709 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146115D+03 2.164693 4.984391 Vib (V=0) 1 0.264282D+01 0.422068 0.971848 Vib (V=0) 2 0.223001D+01 0.348306 0.802005 Vib (V=0) 3 0.208737D+01 0.319599 0.735904 Vib (V=0) 4 0.176625D+01 0.247052 0.568859 Vib (V=0) 5 0.161489D+01 0.208142 0.479265 Vib (V=0) 6 0.144442D+01 0.159694 0.367709 Vib (V=0) 7 0.135314D+01 0.131342 0.302427 Vib (V=0) 8 0.120191D+01 0.079871 0.183910 Vib (V=0) 9 0.109438D+01 0.039169 0.090189 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640669D+06 5.806634 13.370269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002233 0.000002772 -0.000000815 2 1 -0.000001084 0.000000272 -0.000001331 3 6 -0.000002832 -0.000001604 0.000003937 4 1 -0.000000602 0.000000078 -0.000000442 5 6 0.000002929 -0.000000183 -0.000001051 6 1 -0.000000464 -0.000000243 -0.000000137 7 6 -0.000003355 0.000000387 0.000001064 8 1 0.000000987 0.000000108 -0.000001106 9 6 -0.000000442 -0.000000841 -0.000000810 10 6 0.000000145 -0.000000030 0.000003116 11 1 -0.000000119 -0.000000671 0.000001521 12 1 0.000000982 -0.000000310 -0.000000169 13 1 -0.000001129 0.000000197 0.000001056 14 1 0.000000566 0.000000762 -0.000002120 15 6 0.000006678 0.000001850 0.000000044 16 1 0.000000776 0.000000533 -0.000000401 17 6 -0.000000869 -0.000000529 -0.000002352 18 1 0.000001364 0.000000428 0.000000665 19 8 -0.000001171 0.000003871 -0.000002553 20 8 -0.000000654 -0.000005080 0.000000733 21 6 -0.000004297 -0.000000902 0.000001704 22 1 0.000000213 -0.000000434 -0.000000203 23 1 0.000000144 -0.000000432 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006678 RMS 0.000001791 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004547 RMS 0.000000789 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R11 R4 D77 D79 D82 1 -0.56541 -0.56535 0.16959 -0.16958 -0.14496 D86 D75 D73 R20 D30 1 0.14494 0.11839 -0.11837 0.11436 0.11054 Angle between quadratic step and forces= 76.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007179 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R2 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R4 4.37604 0.00000 0.00000 -0.00014 -0.00014 4.37590 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R7 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R8 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37573 0.00000 0.00000 0.00016 0.00016 4.37589 R12 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R13 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R14 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R17 4.44107 0.00000 0.00000 0.00009 0.00009 4.44116 R18 4.44143 0.00000 0.00000 -0.00028 -0.00028 4.44115 R19 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R20 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R22 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R24 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A2 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A3 1.73930 0.00000 0.00000 -0.00007 -0.00007 1.73924 A4 2.09880 0.00000 0.00000 -0.00003 -0.00003 2.09878 A5 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A6 1.63569 0.00000 0.00000 0.00010 0.00010 1.63578 A7 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A8 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A9 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A10 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A11 2.06741 0.00000 0.00000 0.00001 0.00001 2.06741 A12 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A13 2.08083 0.00000 0.00000 -0.00001 -0.00001 2.08081 A14 2.09874 0.00000 0.00000 0.00003 0.00003 2.09878 A15 1.72738 0.00000 0.00000 -0.00004 -0.00004 1.72734 A16 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A17 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A18 1.63583 0.00000 0.00000 -0.00005 -0.00005 1.63579 A19 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A20 1.91097 0.00000 0.00000 0.00002 0.00002 1.91100 A21 1.87950 0.00000 0.00000 -0.00003 -0.00003 1.87947 A22 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A23 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A24 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A25 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A26 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A27 1.91103 0.00000 0.00000 -0.00003 -0.00003 1.91100 A28 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A29 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A30 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A31 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 A32 2.15562 0.00000 0.00000 0.00005 0.00005 2.15568 A33 1.54418 0.00000 0.00000 -0.00005 -0.00005 1.54414 A34 1.86431 0.00000 0.00000 -0.00002 -0.00002 1.86430 A35 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A36 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A37 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A38 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A39 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A40 1.54415 0.00000 0.00000 -0.00001 -0.00001 1.54413 A41 1.86556 0.00000 0.00000 0.00002 0.00002 1.86557 A42 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A43 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05550 0.00000 0.00000 0.00003 0.00003 1.05553 A54 1.82383 0.00000 0.00000 0.00016 0.00016 1.82398 A55 1.82395 0.00000 0.00000 0.00004 0.00004 1.82398 D1 0.09750 0.00000 0.00000 0.00004 0.00004 0.09753 D2 2.99630 0.00000 0.00000 -0.00001 -0.00001 2.99629 D3 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D4 -0.60088 0.00000 0.00000 -0.00004 -0.00004 -0.60092 D5 -1.76004 0.00000 0.00000 0.00011 0.00011 -1.75993 D6 1.13876 0.00000 0.00000 0.00007 0.00007 1.13883 D7 -3.01213 0.00000 0.00000 0.00013 0.00013 -3.01200 D8 -0.83133 0.00000 0.00000 0.00015 0.00015 -0.83118 D9 1.16585 0.00000 0.00000 0.00015 0.00015 1.16600 D10 0.56904 0.00000 0.00000 0.00016 0.00016 0.56920 D11 2.74985 0.00000 0.00000 0.00018 0.00018 2.75003 D12 -1.53616 0.00000 0.00000 0.00018 0.00018 -1.53598 D13 -1.22229 0.00000 0.00000 0.00011 0.00011 -1.22219 D14 0.95851 0.00000 0.00000 0.00013 0.00013 0.95864 D15 2.95569 0.00000 0.00000 0.00013 0.00013 2.95582 D16 -3.11374 0.00000 0.00000 -0.00002 -0.00002 -3.11376 D17 -0.87099 0.00000 0.00000 -0.00003 -0.00003 -0.87102 D18 1.13519 0.00000 0.00000 -0.00004 -0.00004 1.13514 D19 -0.98648 0.00000 0.00000 -0.00004 -0.00004 -0.98652 D20 1.25627 0.00000 0.00000 -0.00005 -0.00005 1.25622 D21 -3.02074 0.00000 0.00000 -0.00006 -0.00006 -3.02080 D22 1.13278 0.00000 0.00000 -0.00004 -0.00004 1.13274 D23 -2.90766 0.00000 0.00000 -0.00005 -0.00005 -2.90771 D24 -0.90148 0.00000 0.00000 -0.00006 -0.00006 -0.90154 D25 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D26 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D28 2.90008 0.00000 0.00000 -0.00006 -0.00006 2.90002 D29 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D30 0.60097 0.00000 0.00000 -0.00004 -0.00004 0.60093 D31 -1.13887 0.00000 0.00000 0.00004 0.00004 -1.13883 D32 -0.09755 0.00000 0.00000 0.00001 0.00001 -0.09754 D33 -2.78343 0.00000 0.00000 -0.00007 -0.00007 -2.78350 D34 1.75992 0.00000 0.00000 0.00000 0.00000 1.75993 D35 -0.56937 0.00000 0.00000 0.00016 0.00016 -0.56921 D36 1.53579 0.00000 0.00000 0.00018 0.00018 1.53597 D37 -2.75021 0.00000 0.00000 0.00017 0.00017 -2.75004 D38 3.01192 0.00000 0.00000 0.00009 0.00009 3.01200 D39 -1.16610 0.00000 0.00000 0.00010 0.00010 -1.16600 D40 0.83108 0.00000 0.00000 0.00010 0.00010 0.83118 D41 1.22210 0.00000 0.00000 0.00009 0.00009 1.22219 D42 -2.95592 0.00000 0.00000 0.00010 0.00010 -2.95582 D43 -0.95874 0.00000 0.00000 0.00010 0.00010 -0.95864 D44 -1.25620 0.00000 0.00000 -0.00001 -0.00001 -1.25621 D45 0.98653 0.00000 0.00000 -0.00001 -0.00001 0.98652 D46 3.02081 0.00000 0.00000 0.00000 0.00000 3.02080 D47 0.87106 0.00000 0.00000 -0.00003 -0.00003 0.87103 D48 3.11379 0.00000 0.00000 -0.00004 -0.00004 3.11376 D49 -1.13512 0.00000 0.00000 -0.00002 -0.00002 -1.13514 D50 2.90774 0.00000 0.00000 -0.00003 -0.00003 2.90771 D51 -1.13271 0.00000 0.00000 -0.00003 -0.00003 -1.13274 D52 0.90156 0.00000 0.00000 -0.00002 -0.00002 0.90154 D53 0.00021 0.00000 0.00000 -0.00020 -0.00020 0.00000 D54 -2.08894 0.00000 0.00000 -0.00024 -0.00024 -2.08918 D55 2.16024 0.00000 0.00000 -0.00024 -0.00024 2.15999 D56 -2.15975 0.00000 0.00000 -0.00024 -0.00024 -2.15999 D57 2.03429 0.00000 0.00000 -0.00027 -0.00027 2.03402 D58 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D59 2.08943 0.00000 0.00000 -0.00024 -0.00024 2.08919 D60 0.00028 0.00000 0.00000 -0.00027 -0.00027 0.00000 D61 -2.03373 0.00000 0.00000 -0.00028 -0.00028 -2.03401 D62 -1.77143 0.00000 0.00000 0.00019 0.00019 -1.77124 D63 0.42010 0.00000 0.00000 0.00021 0.00021 0.42031 D64 2.49202 0.00000 0.00000 0.00021 0.00021 2.49223 D65 1.77112 0.00000 0.00000 0.00012 0.00012 1.77124 D66 -0.42046 0.00000 0.00000 0.00014 0.00014 -0.42032 D67 -2.49237 0.00000 0.00000 0.00013 0.00013 -2.49224 D68 -0.45431 0.00000 0.00000 -0.00012 -0.00012 -0.45443 D69 1.26792 0.00000 0.00000 -0.00015 -0.00015 1.26777 D70 0.45446 0.00000 0.00000 -0.00003 -0.00003 0.45443 D71 -1.26757 0.00000 0.00000 -0.00020 -0.00020 -1.26777 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D73 -1.76581 0.00000 0.00000 0.00003 0.00003 -1.76578 D74 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D75 1.76584 0.00000 0.00000 -0.00005 -0.00005 1.76578 D76 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D77 -2.50762 0.00000 0.00000 -0.00002 -0.00002 -2.50764 D78 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D79 2.50767 0.00000 0.00000 -0.00002 -0.00002 2.50765 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -1.91008 0.00000 0.00000 0.00008 0.00008 -1.91001 D82 2.69569 0.00000 0.00000 0.00011 0.00011 2.69580 D83 0.09884 0.00000 0.00000 0.00008 0.00008 0.09893 D84 1.91005 0.00000 0.00000 -0.00005 -0.00005 1.91000 D85 -0.09885 0.00000 0.00000 -0.00008 -0.00008 -0.09893 D86 -2.69574 0.00000 0.00000 -0.00006 -0.00006 -2.69580 D87 -0.15826 0.00000 0.00000 -0.00013 -0.00013 -0.15839 D88 -2.24079 0.00000 0.00000 -0.00013 -0.00013 -2.24092 D89 1.92733 0.00000 0.00000 -0.00014 -0.00014 1.92720 D90 0.15826 0.00000 0.00000 0.00013 0.00013 0.15839 D91 2.24079 0.00000 0.00000 0.00012 0.00012 2.24092 D92 -1.92733 0.00000 0.00000 0.00013 0.00013 -1.92720 D93 -1.57643 0.00000 0.00000 -0.00003 -0.00003 -1.57646 D94 -0.48235 0.00000 0.00000 0.00004 0.00004 -0.48232 D95 0.48235 0.00000 0.00000 -0.00003 -0.00003 0.48232 D96 1.57643 0.00000 0.00000 0.00003 0.00003 1.57646 D97 2.59455 0.00000 0.00000 -0.00003 -0.00003 2.59452 D98 -2.59456 0.00000 0.00000 0.00004 0.00004 -2.59452 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000347 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.536777D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5151 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3157 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4078 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0883 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3866 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5151 -DE/DX = 0.0 ! ! R11 R(7,15) 2.3155 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5582 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0989 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0989 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0955 -DE/DX = 0.0 ! ! R17 R(11,23) 2.3501 -DE/DX = 0.0 ! ! R18 R(14,23) 2.3503 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0773 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.2217 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.533 -DE/DX = 0.0 ! ! A3 A(2,1,17) 99.6548 -DE/DX = 0.0 ! ! A4 A(3,1,9) 120.2525 -DE/DX = 0.0 ! ! A5 A(3,1,17) 98.9689 -DE/DX = 0.0 ! ! A6 A(9,1,17) 93.718 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.2856 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.4543 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.7791 -DE/DX = 0.0 ! ! A10 A(3,5,6) 119.7791 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.4536 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.2862 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.2225 -DE/DX = 0.0 ! ! A14 A(5,7,10) 120.2492 -DE/DX = 0.0 ! ! A15 A(5,7,15) 98.9715 -DE/DX = 0.0 ! ! A16 A(8,7,10) 115.5327 -DE/DX = 0.0 ! ! A17 A(8,7,15) 99.6498 -DE/DX = 0.0 ! ! A18 A(10,7,15) 93.7264 -DE/DX = 0.0 ! ! A19 A(1,9,10) 112.73 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.4907 -DE/DX = 0.0 ! ! A21 A(1,9,12) 107.6872 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.6653 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2795 -DE/DX = 0.0 ! ! A24 A(11,9,12) 105.6688 -DE/DX = 0.0 ! ! A25 A(7,10,9) 112.731 -DE/DX = 0.0 ! ! A26 A(7,10,13) 107.6838 -DE/DX = 0.0 ! ! A27 A(7,10,14) 109.4937 -DE/DX = 0.0 ! ! A28 A(9,10,13) 109.279 -DE/DX = 0.0 ! ! A29 A(9,10,14) 111.6645 -DE/DX = 0.0 ! ! A30 A(13,10,14) 105.6694 -DE/DX = 0.0 ! ! A31 A(9,11,23) 123.519 -DE/DX = 0.0 ! ! A32 A(10,14,23) 123.5082 -DE/DX = 0.0 ! ! A33 A(7,15,16) 88.4752 -DE/DX = 0.0 ! ! A34 A(7,15,17) 106.8173 -DE/DX = 0.0 ! ! A35 A(7,15,19) 106.8864 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.1115 -DE/DX = 0.0 ! ! A37 A(16,15,19) 114.2776 -DE/DX = 0.0 ! ! A38 A(17,15,19) 108.9928 -DE/DX = 0.0 ! ! A39 A(1,17,15) 106.8153 -DE/DX = 0.0 ! ! A40 A(1,17,18) 88.4732 -DE/DX = 0.0 ! ! A41 A(1,17,20) 106.8885 -DE/DX = 0.0 ! ! A42 A(15,17,18) 127.1132 -DE/DX = 0.0 ! ! A43 A(15,17,20) 108.9921 -DE/DX = 0.0 ! ! A44 A(18,17,20) 114.278 -DE/DX = 0.0 ! ! A45 A(15,19,21) 106.8824 -DE/DX = 0.0 ! ! A46 A(17,20,21) 106.8827 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3907 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7874 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8868 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7872 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8869 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0602 -DE/DX = 0.0 ! ! A53 A(11,23,14) 60.4756 -DE/DX = 0.0 ! ! A54 A(11,23,21) 104.4975 -DE/DX = 0.0 ! ! A55 A(14,23,21) 104.5044 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 5.5863 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 171.6756 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 159.4826 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -34.428 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) -100.843 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) 65.2464 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -172.5825 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -47.6316 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 66.7981 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 32.6038 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 157.5547 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -88.0156 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) -70.0322 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) 54.9186 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) 169.3483 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) -178.4039 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) -49.9041 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) 65.0415 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) -56.5211 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) 71.9787 -DE/DX = 0.0 ! ! D21 D(3,1,17,20) -173.0757 -DE/DX = 0.0 ! ! D22 D(9,1,17,15) 64.9037 -DE/DX = 0.0 ! ! D23 D(9,1,17,18) -166.5965 -DE/DX = 0.0 ! ! D24 D(9,1,17,20) -51.6509 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -166.1602 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0007 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0015 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 166.1624 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -171.6777 -DE/DX = 0.0 ! ! D30 D(3,5,7,10) 34.4328 -DE/DX = 0.0 ! ! D31 D(3,5,7,15) -65.2524 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -5.5892 -DE/DX = 0.0 ! ! D33 D(6,5,7,10) -159.4787 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) 100.8361 -DE/DX = 0.0 ! ! D35 D(5,7,10,9) -32.6225 -DE/DX = 0.0 ! ! D36 D(5,7,10,13) 87.9945 -DE/DX = 0.0 ! ! D37 D(5,7,10,14) -157.5754 -DE/DX = 0.0 ! ! D38 D(8,7,10,9) 172.5701 -DE/DX = 0.0 ! ! D39 D(8,7,10,13) -66.8129 -DE/DX = 0.0 ! ! D40 D(8,7,10,14) 47.6172 -DE/DX = 0.0 ! ! D41 D(15,7,10,9) 70.0211 -DE/DX = 0.0 ! ! D42 D(15,7,10,13) -169.3618 -DE/DX = 0.0 ! ! D43 D(15,7,10,14) -54.9317 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) -71.975 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) 56.5242 -DE/DX = 0.0 ! ! D46 D(5,7,15,19) 173.0795 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 49.9081 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) 178.4073 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) -65.0375 -DE/DX = 0.0 ! ! D50 D(10,7,15,16) 166.6012 -DE/DX = 0.0 ! ! D51 D(10,7,15,17) -64.8996 -DE/DX = 0.0 ! ! D52 D(10,7,15,19) 51.6557 -DE/DX = 0.0 ! ! D53 D(1,9,10,7) 0.0119 -DE/DX = 0.0 ! ! D54 D(1,9,10,13) -119.6875 -DE/DX = 0.0 ! ! D55 D(1,9,10,14) 123.7724 -DE/DX = 0.0 ! ! D56 D(11,9,10,7) -123.7444 -DE/DX = 0.0 ! ! D57 D(11,9,10,13) 116.5561 -DE/DX = 0.0 ! ! D58 D(11,9,10,14) 0.016 -DE/DX = 0.0 ! ! D59 D(12,9,10,7) 119.7154 -DE/DX = 0.0 ! ! D60 D(12,9,10,13) 0.016 -DE/DX = 0.0 ! ! D61 D(12,9,10,14) -116.5242 -DE/DX = 0.0 ! ! D62 D(1,9,11,23) -101.4954 -DE/DX = 0.0 ! ! D63 D(10,9,11,23) 24.07 -DE/DX = 0.0 ! ! D64 D(12,9,11,23) 142.7825 -DE/DX = 0.0 ! ! D65 D(7,10,14,23) 101.4778 -DE/DX = 0.0 ! ! D66 D(9,10,14,23) -24.0906 -DE/DX = 0.0 ! ! D67 D(13,10,14,23) -142.8024 -DE/DX = 0.0 ! ! D68 D(9,11,23,14) -26.0301 -DE/DX = 0.0 ! ! D69 D(9,11,23,21) 72.6466 -DE/DX = 0.0 ! ! D70 D(10,14,23,11) 26.0387 -DE/DX = 0.0 ! ! D71 D(10,14,23,21) -72.6263 -DE/DX = 0.0 ! ! D72 D(7,15,17,1) -0.0009 -DE/DX = 0.0 ! ! D73 D(7,15,17,18) -101.1734 -DE/DX = 0.0 ! ! D74 D(7,15,17,20) 115.1479 -DE/DX = 0.0 ! ! D75 D(16,15,17,1) 101.1751 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0026 -DE/DX = 0.0 ! ! D77 D(16,15,17,20) -143.6761 -DE/DX = 0.0 ! ! D78 D(19,15,17,1) -115.1486 -DE/DX = 0.0 ! ! D79 D(19,15,17,18) 143.6789 -DE/DX = 0.0 ! ! D80 D(19,15,17,20) 0.0002 -DE/DX = 0.0 ! ! D81 D(7,15,19,21) -109.4397 -DE/DX = 0.0 ! ! D82 D(16,15,19,21) 154.4516 -DE/DX = 0.0 ! ! D83 D(17,15,19,21) 5.6634 -DE/DX = 0.0 ! ! D84 D(1,17,20,21) 109.4379 -DE/DX = 0.0 ! ! D85 D(15,17,20,21) -5.6636 -DE/DX = 0.0 ! ! D86 D(18,17,20,21) -154.4546 -DE/DX = 0.0 ! ! D87 D(15,19,21,20) -9.0677 -DE/DX = 0.0 ! ! D88 D(15,19,21,22) -128.3877 -DE/DX = 0.0 ! ! D89 D(15,19,21,23) 110.4281 -DE/DX = 0.0 ! ! D90 D(17,20,21,19) 9.0679 -DE/DX = 0.0 ! ! D91 D(17,20,21,22) 128.388 -DE/DX = 0.0 ! ! D92 D(17,20,21,23) -110.4279 -DE/DX = 0.0 ! ! D93 D(19,21,23,11) -90.3229 -DE/DX = 0.0 ! ! D94 D(19,21,23,14) -27.6369 -DE/DX = 0.0 ! ! D95 D(20,21,23,11) 27.6367 -DE/DX = 0.0 ! ! D96 D(20,21,23,14) 90.3227 -DE/DX = 0.0 ! ! D97 D(22,21,23,11) 148.6568 -DE/DX = 0.0 ! ! D98 D(22,21,23,14) -148.6572 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RB3LYP|6-31G(d)|C9H12O2|SR2815|20- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,1.1759807629,-1.3645994691,0.11 71319382|H,1.0736545485,-2.4448116252,0.0236126239|C,2.1183576452,-0.7 044015798,-0.6566484887|H,2.6839430142,-1.2453438088,-1.412882022|C,2. 1184387438,0.7033529669,-0.6573889794|H,2.6840670705,1.2434337242,-1.4 14206389|C,1.176143317,1.3644554363,0.1157117831|H,1.0739408108,2.4445 838386,0.0211027427|C,0.729111716,-0.778453987,1.4408879176|C,0.729362 8323,0.7797243275,1.4401260597|H,-0.2539390963,-1.1826237659,1.7063695 368|H,1.4183011182,-1.1410124739,2.2162077228|H,1.4188876417,1.1428100 234,2.2149021758|H,-0.2534903683,1.1844571213,1.7054892268|C,-0.739742 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EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 9 minutes 11.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:23:09 2018.