Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6664. 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 28-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_b3lyp_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.36135 -0.00031 0.35909 C -0.62822 -0.70014 -0.9965 C -0.62824 0.70072 -0.99597 H -2.21844 -0.0007 1.44731 H -0.36829 1.41705 -1.75199 H -3.40329 -0.0003 0.01211 O -1.69744 1.16496 -0.19833 O -1.69721 -1.1651 -0.19913 H -0.3678 -1.41605 -1.75271 C 1.09373 1.35481 0.10128 H 0.9342 2.42868 0.00874 C 1.09453 -1.35481 0.10072 H 0.93522 -2.42863 0.00747 C 0.70301 0.77008 1.43463 H -0.28842 1.15967 1.74168 C 0.70333 -0.77089 1.43425 H -0.28798 -1.16104 1.74095 C 2.02328 0.70359 -0.70238 H 2.61782 1.24901 -1.42833 C 2.02361 -0.70274 -0.70271 H 2.61836 -1.24752 -1.42898 H 1.42208 -1.14268 2.19423 H 1.42172 1.14181 2.19466 Add virtual bond connecting atoms C10 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C12 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H15 and H4 Dist= 4.29D+00. Add virtual bond connecting atoms H17 and H4 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.4123 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0734 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.1448 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.1441 calculate D2E/DX2 analytically ! ! R12 R(4,15) 2.2712 calculate D2E/DX2 analytically ! ! R13 R(4,17) 2.2714 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.5074 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.3907 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.5074 calculate D2E/DX2 analytically ! ! R19 R(12,20) 1.3906 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1086 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.541 calculate D2E/DX2 analytically ! ! R22 R(14,23) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.1101 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.0853 calculate D2E/DX2 analytically ! ! R26 R(18,20) 1.4063 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.0854 calculate D2E/DX2 analytically ! ! A1 A(4,1,6) 115.9002 calculate D2E/DX2 analytically ! ! A2 A(4,1,7) 108.7412 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 108.7387 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.2061 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 108.2054 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 106.6728 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.2074 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 131.8532 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 107.7611 calculate D2E/DX2 analytically ! ! A10 A(8,2,9) 111.2109 calculate D2E/DX2 analytically ! ! A11 A(8,2,12) 102.6291 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 87.8188 calculate D2E/DX2 analytically ! ! A13 A(2,3,5) 131.8402 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 109.2024 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 107.7735 calculate D2E/DX2 analytically ! ! A16 A(5,3,7) 111.206 calculate D2E/DX2 analytically ! ! A17 A(5,3,10) 87.8424 calculate D2E/DX2 analytically ! ! A18 A(7,3,10) 102.6323 calculate D2E/DX2 analytically ! ! A19 A(1,4,15) 103.8263 calculate D2E/DX2 analytically ! ! A20 A(1,4,17) 103.8285 calculate D2E/DX2 analytically ! ! A21 A(15,4,17) 61.4453 calculate D2E/DX2 analytically ! ! A22 A(1,7,3) 107.4023 calculate D2E/DX2 analytically ! ! A23 A(1,8,2) 107.4022 calculate D2E/DX2 analytically ! ! A24 A(3,10,11) 98.0254 calculate D2E/DX2 analytically ! ! A25 A(3,10,14) 97.2471 calculate D2E/DX2 analytically ! ! A26 A(3,10,18) 95.6371 calculate D2E/DX2 analytically ! ! A27 A(11,10,14) 114.8008 calculate D2E/DX2 analytically ! ! A28 A(11,10,18) 120.6842 calculate D2E/DX2 analytically ! ! A29 A(14,10,18) 120.1823 calculate D2E/DX2 analytically ! ! A30 A(2,12,13) 98.0248 calculate D2E/DX2 analytically ! ! A31 A(2,12,16) 97.2308 calculate D2E/DX2 analytically ! ! A32 A(2,12,20) 95.621 calculate D2E/DX2 analytically ! ! A33 A(13,12,16) 114.8048 calculate D2E/DX2 analytically ! ! A34 A(13,12,20) 120.6878 calculate D2E/DX2 analytically ! ! A35 A(16,12,20) 120.1883 calculate D2E/DX2 analytically ! ! A36 A(10,14,15) 109.9054 calculate D2E/DX2 analytically ! ! A37 A(10,14,16) 112.8066 calculate D2E/DX2 analytically ! ! A38 A(10,14,23) 107.9308 calculate D2E/DX2 analytically ! ! A39 A(15,14,16) 110.5904 calculate D2E/DX2 analytically ! ! A40 A(15,14,23) 105.7649 calculate D2E/DX2 analytically ! ! A41 A(16,14,23) 109.5655 calculate D2E/DX2 analytically ! ! A42 A(4,15,14) 122.9928 calculate D2E/DX2 analytically ! ! A43 A(12,16,14) 112.8075 calculate D2E/DX2 analytically ! ! A44 A(12,16,17) 109.9058 calculate D2E/DX2 analytically ! ! A45 A(12,16,22) 107.9304 calculate D2E/DX2 analytically ! ! A46 A(14,16,17) 110.5901 calculate D2E/DX2 analytically ! ! A47 A(14,16,22) 109.565 calculate D2E/DX2 analytically ! ! A48 A(17,16,22) 105.7647 calculate D2E/DX2 analytically ! ! A49 A(4,17,16) 122.9858 calculate D2E/DX2 analytically ! ! A50 A(10,18,19) 121.1547 calculate D2E/DX2 analytically ! ! A51 A(10,18,20) 117.9413 calculate D2E/DX2 analytically ! ! A52 A(19,18,20) 120.149 calculate D2E/DX2 analytically ! ! A53 A(12,20,18) 117.9438 calculate D2E/DX2 analytically ! ! A54 A(12,20,21) 121.1545 calculate D2E/DX2 analytically ! ! A55 A(18,20,21) 120.1472 calculate D2E/DX2 analytically ! ! D1 D(6,1,4,15) -148.2566 calculate D2E/DX2 analytically ! ! D2 D(6,1,4,17) 148.2547 calculate D2E/DX2 analytically ! ! D3 D(7,1,4,15) -26.1486 calculate D2E/DX2 analytically ! ! D4 D(7,1,4,17) -89.6373 calculate D2E/DX2 analytically ! ! D5 D(8,1,4,15) 89.6382 calculate D2E/DX2 analytically ! ! D6 D(8,1,4,17) 26.1495 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,3) 113.8344 calculate D2E/DX2 analytically ! ! D8 D(6,1,7,3) -119.4989 calculate D2E/DX2 analytically ! ! D9 D(8,1,7,3) -3.2783 calculate D2E/DX2 analytically ! ! D10 D(4,1,8,2) -113.8408 calculate D2E/DX2 analytically ! ! D11 D(6,1,8,2) 119.4946 calculate D2E/DX2 analytically ! ! D12 D(7,1,8,2) 3.2735 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,5) -145.6954 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,7) -0.0079 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,10) 110.775 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,5) 0.0391 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,7) 145.7265 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,10) -103.4905 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,5) 103.5291 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,7) -110.7834 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,10) -0.0005 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,1) -2.0644 calculate D2E/DX2 analytically ! ! D23 D(9,2,8,1) -155.3302 calculate D2E/DX2 analytically ! ! D24 D(12,2,8,1) 112.0838 calculate D2E/DX2 analytically ! ! D25 D(3,2,12,13) 179.6122 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,16) 63.1914 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,20) -58.2624 calculate D2E/DX2 analytically ! ! D28 D(8,2,12,13) 64.4116 calculate D2E/DX2 analytically ! ! D29 D(8,2,12,16) -52.0092 calculate D2E/DX2 analytically ! ! D30 D(8,2,12,20) -173.463 calculate D2E/DX2 analytically ! ! D31 D(9,2,12,13) -46.8426 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,16) -163.2634 calculate D2E/DX2 analytically ! ! D33 D(9,2,12,20) 75.2828 calculate D2E/DX2 analytically ! ! D34 D(2,3,7,1) 2.077 calculate D2E/DX2 analytically ! ! D35 D(5,3,7,1) 155.3032 calculate D2E/DX2 analytically ! ! D36 D(10,3,7,1) -112.0848 calculate D2E/DX2 analytically ! ! D37 D(2,3,10,11) -179.6113 calculate D2E/DX2 analytically ! ! D38 D(2,3,10,14) -63.1908 calculate D2E/DX2 analytically ! ! D39 D(2,3,10,18) 58.2634 calculate D2E/DX2 analytically ! ! D40 D(5,3,10,11) 46.8449 calculate D2E/DX2 analytically ! ! D41 D(5,3,10,14) 163.2654 calculate D2E/DX2 analytically ! ! D42 D(5,3,10,18) -75.2805 calculate D2E/DX2 analytically ! ! D43 D(7,3,10,11) -64.4098 calculate D2E/DX2 analytically ! ! D44 D(7,3,10,14) 52.0106 calculate D2E/DX2 analytically ! ! D45 D(7,3,10,18) 173.4648 calculate D2E/DX2 analytically ! ! D46 D(1,4,15,14) -69.2777 calculate D2E/DX2 analytically ! ! D47 D(17,4,15,14) 29.1351 calculate D2E/DX2 analytically ! ! D48 D(1,4,17,16) 69.2836 calculate D2E/DX2 analytically ! ! D49 D(15,4,17,16) -29.1256 calculate D2E/DX2 analytically ! ! D50 D(3,10,14,15) -56.6889 calculate D2E/DX2 analytically ! ! D51 D(3,10,14,16) 67.2298 calculate D2E/DX2 analytically ! ! D52 D(3,10,14,23) -171.5788 calculate D2E/DX2 analytically ! ! D53 D(11,10,14,15) 45.656 calculate D2E/DX2 analytically ! ! D54 D(11,10,14,16) 169.5747 calculate D2E/DX2 analytically ! ! D55 D(11,10,14,23) -69.2339 calculate D2E/DX2 analytically ! ! D56 D(18,10,14,15) -157.5546 calculate D2E/DX2 analytically ! ! D57 D(18,10,14,16) -33.6359 calculate D2E/DX2 analytically ! ! D58 D(18,10,14,23) 87.5555 calculate D2E/DX2 analytically ! ! D59 D(3,10,18,19) 103.5925 calculate D2E/DX2 analytically ! ! D60 D(3,10,18,20) -66.4667 calculate D2E/DX2 analytically ! ! D61 D(11,10,18,19) 0.7836 calculate D2E/DX2 analytically ! ! D62 D(11,10,18,20) -169.2756 calculate D2E/DX2 analytically ! ! D63 D(14,10,18,19) -154.6337 calculate D2E/DX2 analytically ! ! D64 D(14,10,18,20) 35.3072 calculate D2E/DX2 analytically ! ! D65 D(2,12,16,14) -67.2211 calculate D2E/DX2 analytically ! ! D66 D(2,12,16,17) 56.6981 calculate D2E/DX2 analytically ! ! D67 D(2,12,16,22) 171.5878 calculate D2E/DX2 analytically ! ! D68 D(13,12,16,14) -169.5581 calculate D2E/DX2 analytically ! ! D69 D(13,12,16,17) -45.6389 calculate D2E/DX2 analytically ! ! D70 D(13,12,16,22) 69.2508 calculate D2E/DX2 analytically ! ! D71 D(20,12,16,14) 33.617 calculate D2E/DX2 analytically ! ! D72 D(20,12,16,17) 157.5362 calculate D2E/DX2 analytically ! ! D73 D(20,12,16,22) -87.5741 calculate D2E/DX2 analytically ! ! D74 D(2,12,20,18) 66.4549 calculate D2E/DX2 analytically ! ! D75 D(2,12,20,21) -103.607 calculate D2E/DX2 analytically ! ! D76 D(13,12,20,18) 169.2538 calculate D2E/DX2 analytically ! ! D77 D(13,12,20,21) -0.8081 calculate D2E/DX2 analytically ! ! D78 D(16,12,20,18) -35.2912 calculate D2E/DX2 analytically ! ! D79 D(16,12,20,21) 154.6468 calculate D2E/DX2 analytically ! ! D80 D(10,14,15,4) 98.6353 calculate D2E/DX2 analytically ! ! D81 D(16,14,15,4) -26.5638 calculate D2E/DX2 analytically ! ! D82 D(23,14,15,4) -145.1043 calculate D2E/DX2 analytically ! ! D83 D(10,14,16,12) 0.0102 calculate D2E/DX2 analytically ! ! D84 D(10,14,16,17) -123.531 calculate D2E/DX2 analytically ! ! D85 D(10,14,16,22) 120.2677 calculate D2E/DX2 analytically ! ! D86 D(15,14,16,12) 123.5504 calculate D2E/DX2 analytically ! ! D87 D(15,14,16,17) 0.0092 calculate D2E/DX2 analytically ! ! D88 D(15,14,16,22) -116.192 calculate D2E/DX2 analytically ! ! D89 D(23,14,16,12) -120.2476 calculate D2E/DX2 analytically ! ! D90 D(23,14,16,17) 116.2112 calculate D2E/DX2 analytically ! ! D91 D(23,14,16,22) 0.0099 calculate D2E/DX2 analytically ! ! D92 D(12,16,17,4) -98.6572 calculate D2E/DX2 analytically ! ! D93 D(14,16,17,4) 26.5431 calculate D2E/DX2 analytically ! ! D94 D(22,16,17,4) 145.0827 calculate D2E/DX2 analytically ! ! D95 D(10,18,20,12) -0.0077 calculate D2E/DX2 analytically ! ! D96 D(10,18,20,21) 170.1583 calculate D2E/DX2 analytically ! ! D97 D(19,18,20,12) -170.1708 calculate D2E/DX2 analytically ! ! D98 D(19,18,20,21) -0.0048 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361352 -0.000314 0.359091 2 6 0 -0.628224 -0.700135 -0.996497 3 6 0 -0.628243 0.700719 -0.995966 4 1 0 -2.218444 -0.000699 1.447306 5 1 0 -0.368288 1.417054 -1.751985 6 1 0 -3.403286 -0.000302 0.012108 7 8 0 -1.697438 1.164955 -0.198326 8 8 0 -1.697209 -1.165097 -0.199126 9 1 0 -0.367795 -1.416050 -1.752705 10 6 0 1.093733 1.354811 0.101278 11 1 0 0.934197 2.428677 0.008741 12 6 0 1.094530 -1.354810 0.100716 13 1 0 0.935222 -2.428628 0.007471 14 6 0 0.703006 0.770081 1.434629 15 1 0 -0.288416 1.159672 1.741677 16 6 0 0.703330 -0.770890 1.434250 17 1 0 -0.287983 -1.161044 1.740948 18 6 0 2.023277 0.703589 -0.702378 19 1 0 2.617820 1.249014 -1.428326 20 6 0 2.023607 -0.702744 -0.702710 21 1 0 2.618361 -1.247522 -1.428984 22 1 0 1.422077 -1.142683 2.194228 23 1 0 1.421723 1.141810 2.194660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308918 0.000000 3 C 2.308959 1.400854 0.000000 4 H 1.097559 2.998363 2.998384 0.000000 5 H 3.230771 2.262922 1.073442 3.958354 0.000000 6 H 1.098191 3.034472 3.034552 1.861087 3.785781 7 O 1.452359 2.293220 1.412417 2.082859 2.060109 8 O 1.452381 1.412345 2.293232 2.082846 3.293160 9 H 3.230830 1.073410 2.263006 3.958307 2.833104 10 C 3.720275 2.897076 2.144057 3.823574 2.361348 11 H 4.108940 3.638836 2.537025 4.232078 2.412469 12 C 3.720825 2.144844 2.897561 3.823966 3.640820 13 H 4.109470 2.537716 3.639247 4.232443 4.425392 14 C 3.337751 3.137528 2.772152 3.021445 3.423559 15 H 2.748486 3.327454 2.796571 2.271150 3.504040 16 C 3.337968 2.772467 3.137622 3.021610 4.010930 17 H 2.748760 2.796749 3.327557 2.271411 4.342075 18 C 4.565870 3.014532 2.667726 4.807220 2.707451 19 H 5.435792 3.810835 3.320314 5.763722 3.008294 20 C 4.566037 2.668056 3.014634 4.807331 3.363879 21 H 5.436017 3.320691 3.810982 5.763878 4.015516 22 H 4.357415 3.818417 4.216548 3.887855 5.032917 23 H 4.357226 4.216459 3.817986 3.887760 4.342339 6 7 8 9 10 6 H 0.000000 7 O 2.076541 0.000000 8 O 2.076551 2.330052 0.000000 9 H 3.785910 3.293271 2.060079 0.000000 10 C 4.697602 2.813617 3.772206 3.640191 0.000000 11 H 4.971288 2.926666 4.459004 4.424907 1.089588 12 C 4.698180 3.772761 2.814197 2.361634 2.709621 13 H 4.971865 4.459494 2.927266 2.412755 3.787920 14 C 4.413467 2.929949 3.489284 4.010596 1.507449 15 H 3.746914 2.397704 3.340055 4.341814 2.153909 16 C 4.413682 3.489482 2.930171 3.423481 2.539258 17 H 3.747175 3.340302 2.397879 3.503856 3.305629 18 C 5.518473 3.782942 4.193717 3.363522 1.390685 19 H 6.315802 4.487919 5.094933 4.015182 2.161879 20 C 5.518655 4.193910 3.783099 2.707415 2.396788 21 H 6.316054 5.095163 4.488150 3.008376 3.382060 22 H 5.417639 4.558605 3.931741 4.342425 3.275015 23 H 5.417441 3.931423 4.558483 5.032565 2.129600 11 12 13 14 15 11 H 0.000000 12 C 3.787999 0.000000 13 H 4.857305 1.089568 0.000000 14 C 2.199442 2.539247 3.510334 0.000000 15 H 2.471482 3.305739 4.169012 1.108592 0.000000 16 C 3.510357 1.507419 2.199447 1.540971 2.192063 17 H 4.168976 2.153891 2.471425 2.192062 2.320716 18 C 2.160489 2.396776 3.390949 2.512834 3.394899 19 H 2.508257 3.382053 4.291585 3.477413 4.301524 20 C 3.390984 1.390636 2.160466 2.912288 3.845656 21 H 4.291608 2.161840 2.508261 3.992441 4.929201 22 H 4.215328 2.129572 2.583135 2.180073 2.903692 23 H 2.583012 3.274869 4.215271 1.110128 1.769205 16 17 18 19 20 16 C 0.000000 17 H 1.108596 0.000000 18 C 2.912306 3.845598 0.000000 19 H 3.992446 4.929135 1.085343 0.000000 20 C 2.512842 3.394842 1.406333 2.165402 0.000000 21 H 3.477446 4.301486 2.165390 2.496536 1.085352 22 H 1.110132 1.769210 3.487189 4.502545 2.991260 23 H 2.180076 2.903805 2.991109 3.816827 3.487033 21 22 23 21 H 0.000000 22 H 3.817034 0.000000 23 H 4.502404 2.284493 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 -2.361352 -0.000314 0.359091 2 6 0 -0.628224 -0.700135 -0.996497 3 6 0 -0.628243 0.700719 -0.995966 4 1 0 -2.218444 -0.000699 1.447306 5 1 0 -0.368288 1.417054 -1.751985 6 1 0 -3.403286 -0.000302 0.012108 7 8 0 -1.697438 1.164955 -0.198326 8 8 0 -1.697209 -1.165097 -0.199126 9 1 0 -0.367795 -1.416050 -1.752705 10 6 0 1.093733 1.354811 0.101278 11 1 0 0.934197 2.428677 0.008741 12 6 0 1.094530 -1.354810 0.100716 13 1 0 0.935222 -2.428628 0.007471 14 6 0 0.703006 0.770081 1.434629 15 1 0 -0.288416 1.159672 1.741677 16 6 0 0.703330 -0.770890 1.434250 17 1 0 -0.287983 -1.161044 1.740948 18 6 0 2.023277 0.703589 -0.702378 19 1 0 2.617820 1.249014 -1.428326 20 6 0 2.023607 -0.702744 -0.702710 21 1 0 2.618361 -1.247522 -1.428984 22 1 0 1.422077 -1.142683 2.194228 23 1 0 1.421723 1.141810 2.194660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000372 1.0978106 1.0231904 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 660.4923916820 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) = -500.481862136 A.U. after 15 cycles NFock= 15 Conv=0.39D-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= 1.56D-01 2.25D-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= 3.26D-02 4.28D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.01D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-06 2.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.57D-09 1.06D-05. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.28D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47590 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85166 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89602 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95260 1.00792 1.01482 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18741 Alpha virt. eigenvalues -- 1.18866 1.22329 1.23677 1.28180 1.29236 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42827 1.44450 1.45102 Alpha virt. eigenvalues -- 1.48258 1.50280 1.51874 1.53107 1.62212 Alpha virt. eigenvalues -- 1.64712 1.66556 1.71388 1.73665 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85593 1.86277 1.89940 Alpha virt. eigenvalues -- 1.91561 1.93143 1.96923 1.98780 1.99396 Alpha virt. eigenvalues -- 2.00537 2.02755 2.03241 2.05748 2.10419 Alpha virt. eigenvalues -- 2.12864 2.15877 2.16381 2.21804 2.24012 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30436 2.31428 2.32076 Alpha virt. eigenvalues -- 2.38542 2.40982 2.41150 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48410 2.52544 2.54764 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67330 2.69128 2.69857 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84919 2.85995 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14237 4.01455 4.14537 4.14962 Alpha virt. eigenvalues -- 4.25175 4.27632 4.37384 4.41238 4.46800 Alpha virt. eigenvalues -- 4.51208 4.67791 4.94102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680541 -0.052125 -0.052127 0.357230 0.005571 0.364827 2 C -0.052125 4.956445 0.452961 0.005199 -0.039909 0.003052 3 C -0.052127 0.452961 4.956532 0.005196 0.382447 0.003055 4 H 0.357230 0.005199 0.005196 0.641490 -0.000368 -0.062045 5 H 0.005571 -0.039909 0.382447 -0.000368 0.551298 0.000111 6 H 0.364827 0.003052 0.003055 -0.062045 0.000111 0.610372 7 O 0.246446 -0.032239 0.209142 -0.047736 -0.037956 -0.037525 8 O 0.246428 0.209187 -0.032249 -0.047732 0.002415 -0.037523 9 H 0.005572 0.382442 -0.039912 -0.000368 -0.001043 0.000111 10 C 0.000315 -0.011958 0.159199 0.000909 -0.031356 -0.000132 11 H -0.000094 0.001872 -0.014293 0.000011 -0.001374 0.000001 12 C 0.000315 0.159096 -0.011944 0.000908 0.001796 -0.000132 13 H -0.000093 -0.014272 0.001867 0.000011 -0.000049 0.000001 14 C -0.000418 -0.018647 -0.009673 0.000554 0.001370 0.000098 15 H -0.000780 0.001400 -0.012448 -0.001632 0.000687 0.000316 16 C -0.000420 -0.009636 -0.018626 0.000556 0.000292 0.000098 17 H -0.000779 -0.012455 0.001400 -0.001633 -0.000069 0.000316 18 C -0.000148 -0.033018 -0.034503 -0.000070 -0.006347 0.000013 19 H 0.000000 -0.000002 0.001182 0.000000 0.000554 0.000000 20 C -0.000148 -0.034403 -0.032984 -0.000070 0.002518 0.000013 21 H 0.000000 0.001183 -0.000001 0.000000 0.000003 0.000000 22 H -0.000022 0.002673 0.000377 0.000046 0.000006 -0.000002 23 H -0.000022 0.000377 0.002676 0.000046 -0.000098 -0.000002 7 8 9 10 11 12 1 C 0.246446 0.246428 0.005572 0.000315 -0.000094 0.000315 2 C -0.032239 0.209187 0.382442 -0.011958 0.001872 0.159096 3 C 0.209142 -0.032249 -0.039912 0.159199 -0.014293 -0.011944 4 H -0.047736 -0.047732 -0.000368 0.000909 0.000011 0.000908 5 H -0.037956 0.002415 -0.001043 -0.031356 -0.001374 0.001796 6 H -0.037525 -0.037523 0.000111 -0.000132 0.000001 -0.000132 7 O 8.238536 -0.040236 0.002415 -0.021086 0.001401 -0.000630 8 O -0.040236 8.238453 -0.037953 -0.000632 -0.000023 -0.021069 9 H 0.002415 -0.037953 0.551232 0.001796 -0.000049 -0.031307 10 C -0.021086 -0.000632 0.001796 5.029789 0.363139 -0.023854 11 H 0.001401 -0.000023 -0.000049 0.363139 0.610287 0.000207 12 C -0.000630 -0.021069 -0.031307 -0.023854 0.000207 5.029693 13 H -0.000023 0.001400 -0.001368 0.000206 -0.000004 0.363144 14 C -0.007170 0.001089 0.000292 0.375280 -0.049997 -0.035372 15 H 0.016355 -0.000047 -0.000069 -0.034009 -0.000701 0.001754 16 C 0.001086 -0.007166 0.001365 -0.035367 0.005444 0.375310 17 H -0.000046 0.016355 0.000686 0.001751 -0.000175 -0.034002 18 C 0.001074 0.000994 0.002523 0.511297 -0.041427 -0.044510 19 H -0.000032 0.000002 0.000003 -0.053714 -0.007465 0.006254 20 C 0.000992 0.001070 -0.006342 -0.044478 0.007152 0.511422 21 H 0.000002 -0.000032 0.000552 0.006254 -0.000136 -0.053714 22 H -0.000035 0.000097 -0.000098 0.002050 -0.000125 -0.038354 23 H 0.000097 -0.000035 0.000006 -0.038341 -0.000812 0.002047 13 14 15 16 17 18 1 C -0.000093 -0.000418 -0.000780 -0.000420 -0.000779 -0.000148 2 C -0.014272 -0.018647 0.001400 -0.009636 -0.012455 -0.033018 3 C 0.001867 -0.009673 -0.012448 -0.018626 0.001400 -0.034503 4 H 0.000011 0.000554 -0.001632 0.000556 -0.001633 -0.000070 5 H -0.000049 0.001370 0.000687 0.000292 -0.000069 -0.006347 6 H 0.000001 0.000098 0.000316 0.000098 0.000316 0.000013 7 O -0.000023 -0.007170 0.016355 0.001086 -0.000046 0.001074 8 O 0.001400 0.001089 -0.000047 -0.007166 0.016355 0.000994 9 H -0.001368 0.000292 -0.000069 0.001365 0.000686 0.002523 10 C 0.000206 0.375280 -0.034009 -0.035367 0.001751 0.511297 11 H -0.000004 -0.049997 -0.000701 0.005444 -0.000175 -0.041427 12 C 0.363144 -0.035372 0.001754 0.375310 -0.034002 -0.044510 13 H 0.610282 0.005445 -0.000175 -0.050002 -0.000704 0.007152 14 C 0.005445 5.061534 0.352024 0.339173 -0.030477 -0.021552 15 H -0.000175 0.352024 0.608700 -0.030482 -0.014023 0.003919 16 C -0.050002 0.339173 -0.030482 5.061477 0.352021 -0.030721 17 H -0.000704 -0.030477 -0.014023 0.352021 0.608712 0.000943 18 C 0.007152 -0.021552 0.003919 -0.030721 0.000943 4.926851 19 H -0.000136 0.005456 -0.000192 -0.000187 0.000016 0.368707 20 C -0.041433 -0.030721 0.000943 -0.021567 0.003918 0.551168 21 H -0.007466 -0.000188 0.000016 0.005456 -0.000192 -0.050678 22 H -0.000809 -0.032927 0.004662 0.372530 -0.040778 0.002113 23 H -0.000125 0.372520 -0.040771 -0.032919 0.004663 -0.006114 19 20 21 22 23 1 C 0.000000 -0.000148 0.000000 -0.000022 -0.000022 2 C -0.000002 -0.034403 0.001183 0.002673 0.000377 3 C 0.001182 -0.032984 -0.000001 0.000377 0.002676 4 H 0.000000 -0.000070 0.000000 0.000046 0.000046 5 H 0.000554 0.002518 0.000003 0.000006 -0.000098 6 H 0.000000 0.000013 0.000000 -0.000002 -0.000002 7 O -0.000032 0.000992 0.000002 -0.000035 0.000097 8 O 0.000002 0.001070 -0.000032 0.000097 -0.000035 9 H 0.000003 -0.006342 0.000552 -0.000098 0.000006 10 C -0.053714 -0.044478 0.006254 0.002050 -0.038341 11 H -0.007465 0.007152 -0.000136 -0.000125 -0.000812 12 C 0.006254 0.511422 -0.053714 -0.038354 0.002047 13 H -0.000136 -0.041433 -0.007466 -0.000809 -0.000125 14 C 0.005456 -0.030721 -0.000188 -0.032927 0.372520 15 H -0.000192 0.000943 0.000016 0.004662 -0.040771 16 C -0.000187 -0.021567 0.005456 0.372530 -0.032919 17 H 0.000016 0.003918 -0.000192 -0.040778 0.004663 18 C 0.368707 0.551168 -0.050678 0.002113 -0.006114 19 H 0.622234 -0.050668 -0.007451 0.000006 -0.000043 20 C -0.050668 4.926573 0.368702 -0.006113 0.002115 21 H -0.007451 0.368702 0.622245 -0.000043 0.000006 22 H 0.000006 -0.006113 -0.000043 0.604335 -0.013179 23 H -0.000043 0.002115 0.000006 -0.013179 0.604318 Mulliken charges: 1 1 C 0.199929 2 C 0.082777 3 C 0.082727 4 H 0.149497 5 H 0.169502 6 H 0.154980 7 O -0.492832 8 O -0.492792 9 H 0.169513 10 C -0.157060 11 H 0.127161 12 C -0.157058 13 H 0.127150 14 C -0.277693 15 H 0.144553 16 C -0.277714 17 H 0.144551 18 C -0.107668 19 H 0.115476 20 C -0.107659 21 H 0.115481 22 H 0.143589 23 H 0.143589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504406 2 C 0.252290 3 C 0.252229 7 O -0.492832 8 O -0.492792 10 C -0.029899 12 C -0.029907 14 C 0.010449 16 C 0.010426 18 C 0.007809 20 C 0.007822 APT charges: 1 1 C -0.539849 2 C -0.365198 3 C -0.365240 4 H 0.319948 5 H 0.518002 6 H 0.630593 7 O -0.345526 8 O -0.345440 9 H 0.517966 10 C -0.592982 11 H 0.460212 12 C -0.592899 13 H 0.460201 14 C -0.861201 15 H 0.334947 16 C -0.861264 17 H 0.334935 18 C -0.484379 19 H 0.584556 20 C -0.484247 21 H 0.584571 22 H 0.546154 23 H 0.546142 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410693 2 C 0.152768 3 C 0.152762 7 O -0.345526 8 O -0.345440 10 C -0.132771 12 C -0.132699 14 C 0.019887 16 C 0.019824 18 C 0.100177 20 C 0.100324 Electronic spatial extent (au): = 1390.8439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3103 Y= -0.0001 Z= -0.2098 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8582 YY= -66.1589 ZZ= -61.7280 XY= 0.0008 XZ= -2.6009 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2765 YY= -1.5772 ZZ= 2.8537 XY= 0.0008 XZ= -2.6009 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8790 YYY= 0.0050 ZZZ= -2.9507 XYY= 5.2685 XXY= -0.0068 XXZ= 1.4965 XZZ= -3.9432 YZZ= -0.0023 YYZ= -5.0907 XYZ= 0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5950 YYYY= -454.7189 ZZZZ= -407.1505 XXXY= 0.0120 XXXZ= -19.5284 YYYX= -0.0018 YYYZ= -0.0016 ZZZX= 0.3711 ZZZY= 0.0099 XXYY= -253.5497 XXZZ= -216.4308 YYZZ= -137.9509 XXYZ= -0.0070 YYXZ= -3.5034 ZZXY= -0.0016 N-N= 6.604923916820D+02 E-N=-2.486038769823D+03 KE= 4.958094907691D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.525 0.010 175.142 -1.191 0.002 128.424 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 0.021049803 0.000009015 -0.021556977 2 6 -0.001340008 -0.021246045 0.022369919 3 6 -0.001339895 0.021238327 0.022369584 4 1 -0.007452899 0.000000376 -0.001841410 5 1 -0.003596220 -0.005364714 -0.009558205 6 1 -0.000674473 -0.000003634 0.008316183 7 8 -0.007534284 -0.017451642 -0.001536505 8 8 -0.007545449 0.017447105 -0.001520578 9 1 -0.003591218 0.005362051 -0.009567683 10 6 -0.019807864 -0.001092212 -0.007027976 11 1 0.004470009 0.000253337 0.000204602 12 6 -0.019823643 0.001091949 -0.007022957 13 1 0.004471851 -0.000264601 0.000205423 14 6 -0.000890977 0.008978628 0.012542464 15 1 0.008483297 -0.000238594 -0.003089692 16 6 -0.000890461 -0.008984896 0.012539262 17 1 0.008482320 0.000242897 -0.003089868 18 6 0.018774636 -0.018677144 0.000424466 19 1 -0.000351437 0.000822573 -0.002243889 20 6 0.018758728 0.018698323 0.000416805 21 1 -0.000352862 -0.000821316 -0.002240379 22 1 -0.004650836 0.001711343 -0.004544135 23 1 -0.004648119 -0.001711127 -0.004548452 ------------------------------------------------------------------- Cartesian Forces: Max 0.022369919 RMS 0.010078899 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015333700 RMS 0.003645375 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 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29851 0.30385 Eigenvalues --- 0.31019 0.32082 0.33256 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40718 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R11 R8 D13 D17 D35 1 -0.55218 -0.55194 0.18644 -0.18642 -0.13886 D23 R5 D19 D18 D63 1 0.13878 0.13839 0.11769 -0.11765 0.11478 RFO step: Lambda0=4.436022584D-03 Lambda=-1.42239310D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191053 RMS(Int)= 0.00050421 Iteration 2 RMS(Cart)= 0.00052616 RMS(Int)= 0.00021436 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07409 -0.00233 0.00000 -0.00114 -0.00141 2.07268 R2 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R3 2.74456 -0.01321 0.00000 -0.03747 -0.03752 2.70705 R4 2.74460 -0.01321 0.00000 -0.03748 -0.03753 2.70708 R5 2.64723 0.00407 0.00000 -0.01756 -0.01701 2.63022 R6 2.66895 -0.00856 0.00000 -0.02608 -0.02628 2.64267 R7 2.02845 0.00229 0.00000 0.00380 0.00380 2.03225 R8 4.05317 0.00079 0.00000 0.17499 0.17516 4.22833 R9 2.02851 0.00228 0.00000 0.00377 0.00377 2.03228 R10 2.66908 -0.00857 0.00000 -0.02613 -0.02633 2.64275 R11 4.05168 0.00079 0.00000 0.17524 0.17541 4.22709 R12 4.29185 0.00202 0.00000 0.05763 0.05770 4.34955 R13 4.29234 0.00202 0.00000 0.05758 0.05764 4.34999 R14 2.05902 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R15 2.84867 0.00304 0.00000 0.00833 0.00845 2.85712 R16 2.62801 0.01532 0.00000 -0.00359 -0.00384 2.62417 R17 2.05899 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R18 2.84861 0.00304 0.00000 0.00835 0.00847 2.85708 R19 2.62792 0.01533 0.00000 -0.00356 -0.00380 2.62412 R20 2.09494 -0.00749 0.00000 -0.01618 -0.01602 2.07891 R21 2.91201 0.00338 0.00000 0.02076 0.02069 2.93270 R22 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08327 R23 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07892 R24 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R25 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R26 2.65758 -0.01366 0.00000 -0.00167 -0.00219 2.65539 R27 2.05102 0.00172 0.00000 0.00359 0.00359 2.05461 A1 2.02284 -0.00537 0.00000 -0.05675 -0.05655 1.96629 A2 1.89789 -0.00031 0.00000 0.00781 0.00757 1.90547 A3 1.89785 -0.00031 0.00000 0.00783 0.00759 1.90544 A4 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A5 1.88854 0.00114 0.00000 0.01768 0.01732 1.90586 A6 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A7 1.90603 -0.00242 0.00000 -0.00155 -0.00171 1.90432 A8 2.30127 -0.00511 0.00000 -0.03762 -0.03741 2.26386 A9 1.88079 -0.00063 0.00000 -0.00867 -0.00862 1.87217 A10 1.94100 0.00391 0.00000 0.03389 0.03379 1.97479 A11 1.79122 0.00538 0.00000 0.01994 0.01979 1.81100 A12 1.53273 0.00303 0.00000 0.00500 0.00433 1.53706 A13 2.30105 -0.00510 0.00000 -0.03757 -0.03736 2.26369 A14 1.90594 -0.00243 0.00000 -0.00154 -0.00169 1.90425 A15 1.88100 -0.00063 0.00000 -0.00869 -0.00864 1.87236 A16 1.94091 0.00390 0.00000 0.03388 0.03378 1.97470 A17 1.53314 0.00303 0.00000 0.00493 0.00426 1.53740 A18 1.79127 0.00538 0.00000 0.01992 0.01977 1.81104 A19 1.81211 -0.00011 0.00000 -0.00101 -0.00102 1.81109 A20 1.81215 -0.00011 0.00000 -0.00103 -0.00105 1.81110 A21 1.07242 -0.00008 0.00000 -0.00572 -0.00590 1.06652 A22 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87001 A23 1.87452 0.00011 0.00000 -0.00453 -0.00453 1.86999 A24 1.71087 0.00004 0.00000 0.00501 0.00551 1.71638 A25 1.69728 -0.00309 0.00000 -0.03400 -0.03407 1.66322 A26 1.66918 0.00668 0.00000 0.03126 0.03103 1.70021 A27 2.00365 0.00024 0.00000 0.01006 0.01001 2.01366 A28 2.10634 -0.00134 0.00000 -0.01237 -0.01278 2.09355 A29 2.09758 -0.00051 0.00000 0.00065 0.00115 2.09873 A30 1.71086 0.00004 0.00000 0.00505 0.00555 1.71641 A31 1.69700 -0.00309 0.00000 -0.03395 -0.03402 1.66298 A32 1.66890 0.00668 0.00000 0.03130 0.03107 1.69997 A33 2.00372 0.00024 0.00000 0.01005 0.01000 2.01372 A34 2.10640 -0.00134 0.00000 -0.01238 -0.01280 2.09360 A35 2.09768 -0.00051 0.00000 0.00063 0.00113 2.09881 A36 1.91821 -0.00015 0.00000 0.00339 0.00378 1.92199 A37 1.96885 -0.00115 0.00000 -0.00093 -0.00130 1.96755 A38 1.88375 0.00038 0.00000 -0.00510 -0.00514 1.87861 A39 1.93017 0.00093 0.00000 0.00723 0.00705 1.93721 A40 1.84595 -0.00035 0.00000 -0.00170 -0.00182 1.84412 A41 1.91228 0.00039 0.00000 -0.00331 -0.00302 1.90926 A42 2.14663 -0.00067 0.00000 0.00472 0.00486 2.15149 A43 1.96886 -0.00116 0.00000 -0.00094 -0.00131 1.96756 A44 1.91822 -0.00015 0.00000 0.00338 0.00377 1.92199 A45 1.88374 0.00038 0.00000 -0.00508 -0.00512 1.87862 A46 1.93016 0.00093 0.00000 0.00724 0.00706 1.93722 A47 1.91227 0.00039 0.00000 -0.00331 -0.00303 1.90924 A48 1.84594 -0.00035 0.00000 -0.00171 -0.00183 1.84411 A49 2.14651 -0.00067 0.00000 0.00473 0.00487 2.15137 A50 2.11455 -0.00009 0.00000 -0.00848 -0.00856 2.10598 A51 2.05846 -0.00022 0.00000 0.00588 0.00565 2.06412 A52 2.09700 -0.00005 0.00000 -0.00222 -0.00237 2.09463 A53 2.05851 -0.00022 0.00000 0.00589 0.00565 2.06416 A54 2.11455 -0.00009 0.00000 -0.00849 -0.00857 2.10597 A55 2.09696 -0.00005 0.00000 -0.00220 -0.00236 2.09461 D1 -2.58757 -0.00006 0.00000 -0.00312 -0.00322 -2.59079 D2 2.58753 0.00006 0.00000 0.00314 0.00324 2.59077 D3 -0.45638 -0.00257 0.00000 -0.01373 -0.01388 -0.47025 D4 -1.56447 -0.00246 0.00000 -0.00747 -0.00742 -1.57188 D5 1.56448 0.00246 0.00000 0.00746 0.00742 1.57190 D6 0.45640 0.00258 0.00000 0.01373 0.01387 0.47027 D7 1.98678 0.00038 0.00000 -0.00154 -0.00163 1.98515 D8 -2.08565 -0.00575 0.00000 -0.05530 -0.05562 -2.14127 D9 -0.05722 -0.00152 0.00000 -0.02045 -0.02048 -0.07770 D10 -1.98690 -0.00038 0.00000 0.00157 0.00166 -1.98524 D11 2.08557 0.00575 0.00000 0.05532 0.05564 2.14121 D12 0.05713 0.00152 0.00000 0.02046 0.02050 0.07763 D13 -2.54286 0.00576 0.00000 -0.00389 -0.00383 -2.54669 D14 -0.00014 0.00000 0.00000 0.00003 0.00003 -0.00011 D15 1.93339 0.00478 0.00000 0.01812 0.01787 1.95126 D16 0.00068 0.00000 0.00000 -0.00012 -0.00012 0.00056 D17 2.54341 -0.00576 0.00000 0.00380 0.00374 2.54715 D18 -1.80625 -0.00098 0.00000 0.02189 0.02158 -1.78467 D19 1.80692 0.00098 0.00000 -0.02201 -0.02170 1.78522 D20 -1.93354 -0.00478 0.00000 -0.01809 -0.01784 -1.95138 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D22 -0.03603 -0.00082 0.00000 -0.01266 -0.01258 -0.04861 D23 -2.71102 0.00651 0.00000 0.00815 0.00840 -2.70262 D24 1.95623 0.00008 0.00000 -0.01349 -0.01346 1.94277 D25 3.13483 0.00234 0.00000 0.02200 0.02169 -3.12667 D26 1.10290 0.00276 0.00000 0.01805 0.01766 1.12056 D27 -1.01687 0.00249 0.00000 0.01742 0.01717 -0.99970 D28 1.12420 0.00284 0.00000 0.01804 0.01803 1.14223 D29 -0.90773 0.00326 0.00000 0.01409 0.01400 -0.89373 D30 -3.02750 0.00299 0.00000 0.01346 0.01351 -3.01399 D31 -0.81756 -0.00211 0.00000 -0.01878 -0.01891 -0.83646 D32 -2.84948 -0.00168 0.00000 -0.02273 -0.02294 -2.87242 D33 1.31393 -0.00195 0.00000 -0.02336 -0.02342 1.29051 D34 0.03625 0.00082 0.00000 0.01262 0.01253 0.04878 D35 2.71055 -0.00651 0.00000 -0.00809 -0.00834 2.70222 D36 -1.95625 -0.00009 0.00000 0.01348 0.01345 -1.94280 D37 -3.13481 -0.00233 0.00000 -0.02198 -0.02167 3.12671 D38 -1.10289 -0.00276 0.00000 -0.01804 -0.01764 -1.12053 D39 1.01689 -0.00248 0.00000 -0.01740 -0.01715 0.99973 D40 0.81760 0.00211 0.00000 0.01879 0.01891 0.83651 D41 2.84952 0.00168 0.00000 0.02273 0.02294 2.87245 D42 -1.31389 0.00196 0.00000 0.02336 0.02343 -1.29047 D43 -1.12416 -0.00284 0.00000 -0.01802 -0.01801 -1.14217 D44 0.90776 -0.00326 0.00000 -0.01407 -0.01399 0.89377 D45 3.02753 -0.00299 0.00000 -0.01344 -0.01350 3.01404 D46 -1.20912 -0.00071 0.00000 -0.02209 -0.02219 -1.23131 D47 0.50850 -0.00079 0.00000 -0.02372 -0.02385 0.48465 D48 1.20923 0.00071 0.00000 0.02212 0.02222 1.23145 D49 -0.50834 0.00079 0.00000 0.02371 0.02385 -0.48449 D50 -0.98941 0.00238 0.00000 0.01610 0.01585 -0.97356 D51 1.17338 0.00265 0.00000 0.02739 0.02696 1.20034 D52 -2.99461 0.00267 0.00000 0.01914 0.01886 -2.97575 D53 0.79685 0.00094 0.00000 0.00704 0.00706 0.80391 D54 2.95964 0.00120 0.00000 0.01832 0.01817 2.97781 D55 -1.20836 0.00123 0.00000 0.01007 0.01007 -1.19829 D56 -2.74985 -0.00349 0.00000 -0.00002 -0.00004 -2.74988 D57 -0.58706 -0.00322 0.00000 0.01126 0.01108 -0.57598 D58 1.52813 -0.00320 0.00000 0.00301 0.00297 1.53111 D59 1.80803 0.00098 0.00000 -0.02036 -0.02022 1.78781 D60 -1.16006 0.00334 0.00000 0.01120 0.01151 -1.14856 D61 0.01368 -0.00297 0.00000 -0.04311 -0.04298 -0.02931 D62 -2.95442 -0.00061 0.00000 -0.01154 -0.01125 -2.96567 D63 -2.69887 0.00134 0.00000 -0.04106 -0.04104 -2.73991 D64 0.61623 0.00369 0.00000 -0.00949 -0.00931 0.60691 D65 -1.17323 -0.00265 0.00000 -0.02743 -0.02700 -1.20023 D66 0.98957 -0.00238 0.00000 -0.01614 -0.01589 0.97368 D67 2.99477 -0.00267 0.00000 -0.01918 -0.01890 2.97587 D68 -2.95935 -0.00120 0.00000 -0.01843 -0.01828 -2.97763 D69 -0.79655 -0.00094 0.00000 -0.00714 -0.00717 -0.80371 D70 1.20866 -0.00123 0.00000 -0.01018 -0.01018 1.19847 D71 0.58673 0.00322 0.00000 -0.01123 -0.01105 0.57568 D72 2.74953 0.00349 0.00000 0.00005 0.00007 2.74959 D73 -1.52846 0.00320 0.00000 -0.00299 -0.00295 -1.53141 D74 1.15986 -0.00333 0.00000 -0.01114 -0.01145 1.14841 D75 -1.80828 -0.00098 0.00000 0.02039 0.02025 -1.78804 D76 2.95404 0.00062 0.00000 0.01167 0.01138 2.96542 D77 -0.01410 0.00297 0.00000 0.04321 0.04308 0.02897 D78 -0.61595 -0.00369 0.00000 0.00947 0.00929 -0.60666 D79 2.69910 -0.00134 0.00000 0.04101 0.04099 2.74008 D80 1.72151 -0.00041 0.00000 0.02542 0.02544 1.74695 D81 -0.46363 0.00052 0.00000 0.01907 0.01933 -0.44430 D82 -2.53255 -0.00023 0.00000 0.02019 0.02029 -2.51226 D83 0.00018 0.00000 0.00000 -0.00002 -0.00002 0.00016 D84 -2.15602 0.00034 0.00000 -0.00921 -0.00936 -2.16538 D85 2.09907 -0.00001 0.00000 -0.00938 -0.00943 2.08964 D86 2.15636 -0.00034 0.00000 0.00918 0.00933 2.16569 D87 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D88 -2.02793 -0.00034 0.00000 -0.00018 -0.00007 -2.02801 D89 -2.09872 0.00001 0.00000 0.00935 0.00940 -2.08931 D90 2.02827 0.00035 0.00000 0.00017 0.00006 2.02833 D91 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D92 -1.72189 0.00041 0.00000 -0.02538 -0.02540 -1.74730 D93 0.46326 -0.00052 0.00000 -0.01905 -0.01930 0.44396 D94 2.53217 0.00023 0.00000 -0.02017 -0.02026 2.51191 D95 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D96 2.96982 -0.00233 0.00000 -0.03185 -0.03212 2.93770 D97 -2.97004 0.00234 0.00000 0.03191 0.03217 -2.93787 D98 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 Item Value Threshold Converged? Maximum Force 0.015334 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121746 0.001800 NO RMS Displacement 0.031913 0.001200 NO Predicted change in Energy=-4.918638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384138 -0.000324 0.350362 2 6 0 -0.689458 -0.695663 -1.003624 3 6 0 -0.689495 0.696190 -1.003123 4 1 0 -2.236967 -0.000686 1.437257 5 1 0 -0.419396 1.383428 -1.784986 6 1 0 -3.445359 -0.000333 0.067026 7 8 0 -1.746873 1.153609 -0.210357 8 8 0 -1.746663 -1.153792 -0.211119 9 1 0 -0.418927 -1.382455 -1.785707 10 6 0 1.134791 1.360227 0.108036 11 1 0 0.998622 2.436052 0.006740 12 6 0 1.135515 -1.360185 0.107435 13 1 0 0.999629 -2.435974 0.005456 14 6 0 0.709843 0.775562 1.436003 15 1 0 -0.275887 1.169438 1.724870 16 6 0 0.710141 -0.776356 1.435610 17 1 0 -0.275482 -1.170767 1.724125 18 6 0 2.072357 0.703026 -0.677720 19 1 0 2.656461 1.247176 -1.415845 20 6 0 2.072659 -0.702146 -0.678072 21 1 0 2.656973 -1.245662 -1.416504 22 1 0 1.413086 -1.142444 2.201892 23 1 0 1.412772 1.141544 2.202344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277875 0.000000 3 C 2.277909 1.391853 0.000000 4 H 1.096814 2.972486 2.972500 0.000000 5 H 3.214762 2.237427 1.075435 3.949960 0.000000 6 H 1.098394 3.037229 3.037293 1.826950 3.808043 7 O 1.432507 2.273149 1.398485 2.070560 2.072310 8 O 1.432523 1.398438 2.273172 2.070554 3.267443 9 H 3.214830 1.075418 2.237501 3.949943 2.765884 10 C 3.780567 2.964854 2.236881 3.871390 2.449402 11 H 4.182951 3.698390 2.626154 4.295708 2.515765 12 C 3.781031 2.237536 2.965244 3.871730 3.677827 13 H 4.183447 2.626773 3.698759 4.296072 4.450522 14 C 3.369472 3.174008 2.813144 3.047335 3.466908 15 H 2.775309 3.330814 2.799461 2.301683 3.519301 16 C 3.369652 2.813406 3.174081 3.047476 4.038906 17 H 2.775535 2.799592 3.330889 2.301914 4.342636 18 C 4.627311 3.112904 2.780964 4.851661 2.810306 19 H 5.484833 3.890980 3.416042 5.800257 3.100923 20 C 4.627448 2.781244 3.112956 4.851756 3.432961 21 H 5.485024 3.416368 3.891082 5.800393 4.063489 22 H 4.376244 3.859486 4.251298 3.900149 5.062925 23 H 4.376098 4.251227 3.859130 3.900082 4.394787 6 7 8 9 10 6 H 0.000000 7 O 2.072047 0.000000 8 O 2.072052 2.307402 0.000000 9 H 3.808171 3.267536 2.072317 0.000000 10 C 4.778136 2.906554 3.837308 3.677310 0.000000 11 H 5.068390 3.038015 4.524494 4.450091 1.089130 12 C 4.778623 3.837748 2.907065 2.449647 2.720412 13 H 5.068930 4.524926 3.038588 2.516041 3.799991 14 C 4.443176 2.981422 3.531266 4.038635 1.511922 15 H 3.763292 2.430875 3.362831 4.342438 2.154197 16 C 4.443356 3.531415 2.981621 3.466848 2.551033 17 H 3.763511 3.363025 2.431015 3.519135 3.317612 18 C 5.612001 3.874013 4.272050 3.432691 1.388653 19 H 6.402140 4.566323 5.157860 4.063222 2.156496 20 C 5.612151 4.272168 3.874178 2.810281 2.398113 21 H 6.402356 5.158018 4.566553 3.100997 3.381112 22 H 5.428311 4.590876 3.975772 4.394862 3.274911 23 H 5.428159 3.975504 4.590796 5.062632 2.123964 11 12 13 14 15 11 H 0.000000 12 C 3.800039 0.000000 13 H 4.872026 1.089122 0.000000 14 C 2.209845 2.551020 3.527662 0.000000 15 H 2.486093 3.317702 4.193128 1.100113 0.000000 16 C 3.527671 1.511902 2.209859 1.551918 2.200463 17 H 4.193078 2.154177 2.486057 2.200472 2.340206 18 C 2.150528 2.398121 3.386857 2.515856 3.391789 19 H 2.487087 3.381123 4.281446 3.484935 4.297534 20 C 3.386859 1.388624 2.150526 2.917225 3.846119 21 H 4.281445 2.156465 2.487087 4.001681 4.929768 22 H 4.218544 2.123960 2.582343 2.181716 2.902581 23 H 2.582238 3.274777 4.218487 1.102421 1.755087 16 17 18 19 20 16 C 0.000000 17 H 1.100115 0.000000 18 C 2.917254 3.846078 0.000000 19 H 4.001705 4.929722 1.087246 0.000000 20 C 2.515873 3.391744 1.405173 2.164484 0.000000 21 H 3.484962 4.297494 2.164478 2.492838 1.087251 22 H 1.102424 1.755085 3.483184 4.510464 2.987154 23 H 2.181722 2.902702 2.986992 3.827429 3.483022 21 22 23 21 H 0.000000 22 H 3.827623 0.000000 23 H 4.510305 2.283988 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 -2.373374 -0.000243 0.384031 2 6 0 -0.698382 -0.695677 -0.994188 3 6 0 -0.698373 0.696175 -0.993736 4 1 0 -2.210569 -0.000569 1.468695 5 1 0 -0.439540 1.383378 -1.779432 6 1 0 -3.438564 -0.000232 0.116003 7 8 0 -1.744216 1.153653 -0.185846 8 8 0 -1.744081 -1.153749 -0.186527 9 1 0 -0.439158 -1.382505 -1.780060 10 6 0 1.141740 1.360201 0.091019 11 1 0 1.004156 2.436026 -0.008345 12 6 0 1.142379 -1.360211 0.090505 13 1 0 1.005009 -2.436000 -0.009468 14 6 0 0.735939 0.775594 1.424987 15 1 0 -0.245520 1.169509 1.728002 16 6 0 0.736188 -0.776323 1.424646 17 1 0 -0.245190 -1.170696 1.727336 18 6 0 2.067878 0.702946 -0.708131 19 1 0 2.641309 1.247053 -1.454608 20 6 0 2.068136 -0.702227 -0.708436 21 1 0 2.641742 -1.245786 -1.455184 22 1 0 1.450081 -1.142404 2.180741 23 1 0 1.449838 1.141584 2.181116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063309 1.0592242 0.9899742 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 656.3011405601 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000019 -0.006234 0.000013 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) = -500.486813302 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007253602 0.000002911 -0.007838041 2 6 0.000822822 -0.009565302 0.009124546 3 6 0.000815265 0.009559269 0.009120225 4 1 -0.003957098 -0.000000545 0.000139618 5 1 -0.001634519 -0.002790812 -0.004252649 6 1 -0.000424814 -0.000001537 0.003741798 7 8 -0.004062459 -0.005748305 -0.001401772 8 8 -0.004065259 0.005747773 -0.001397380 9 1 -0.001636495 0.002790796 -0.004256354 10 6 -0.008645360 -0.000584180 -0.003668986 11 1 0.002389584 0.000225102 0.000483162 12 6 -0.008656285 0.000587466 -0.003671662 13 1 0.002392680 -0.000229061 0.000484407 14 6 0.000206604 0.002875101 0.004859045 15 1 0.003325291 0.000541409 -0.001799933 16 6 0.000207622 -0.002878329 0.004857974 17 1 0.003324165 -0.000538159 -0.001800381 18 6 0.008264852 -0.006048958 0.001193750 19 1 -0.000581316 0.000240538 -0.001146562 20 6 0.008258469 0.006055631 0.001191172 21 1 -0.000581492 -0.000240163 -0.001145034 22 1 -0.001508599 0.000581813 -0.001407677 23 1 -0.001507260 -0.000582458 -0.001409263 ------------------------------------------------------------------- Cartesian Forces: Max 0.009565302 RMS 0.004104203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005759680 RMS 0.001409418 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 --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18900 0.23090 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29836 0.30385 Eigenvalues --- 0.31001 0.32081 0.33289 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40714 0.40995 0.43290 Eigenvectors required to have negative eigenvalues: R11 R8 D13 D17 D35 1 0.55590 0.55567 -0.18265 0.18264 0.14314 D23 R5 D19 D18 D63 1 -0.14309 -0.13455 -0.11441 0.11439 -0.11014 RFO step: Lambda0=7.678118916D-04 Lambda=-3.69086638D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753205 RMS(Int)= 0.00035376 Iteration 2 RMS(Cart)= 0.00034763 RMS(Int)= 0.00016671 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07268 -0.00059 0.00000 0.00198 0.00183 2.07450 R2 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R3 2.70705 -0.00402 0.00000 -0.01495 -0.01506 2.69198 R4 2.70708 -0.00402 0.00000 -0.01497 -0.01508 2.69199 R5 2.63022 0.00241 0.00000 -0.00818 -0.00776 2.62246 R6 2.64267 -0.00220 0.00000 -0.01142 -0.01142 2.63124 R7 2.03225 0.00090 0.00000 0.00292 0.00292 2.03517 R8 4.22833 0.00083 0.00000 0.12803 0.12817 4.35650 R9 2.03228 0.00090 0.00000 0.00289 0.00289 2.03517 R10 2.64275 -0.00220 0.00000 -0.01149 -0.01149 2.63126 R11 4.22709 0.00084 0.00000 0.12875 0.12888 4.35598 R12 4.34955 0.00153 0.00000 0.07391 0.07391 4.42346 R13 4.34999 0.00153 0.00000 0.07370 0.07370 4.42369 R14 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R15 2.85712 0.00125 0.00000 0.00507 0.00512 2.86224 R16 2.62417 0.00576 0.00000 -0.00477 -0.00490 2.61928 R17 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R18 2.85708 0.00125 0.00000 0.00510 0.00515 2.86223 R19 2.62412 0.00576 0.00000 -0.00472 -0.00485 2.61927 R20 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R21 2.93270 0.00133 0.00000 0.01205 0.01198 2.94468 R22 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R23 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R24 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R25 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R26 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R27 2.05461 0.00059 0.00000 0.00191 0.00191 2.05651 A1 1.96629 -0.00221 0.00000 -0.04333 -0.04330 1.92299 A2 1.90547 -0.00011 0.00000 0.01088 0.01093 1.91640 A3 1.90544 -0.00011 0.00000 0.01091 0.01096 1.91640 A4 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A5 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A6 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A7 1.90432 -0.00096 0.00000 -0.00066 -0.00090 1.90342 A8 2.26386 -0.00235 0.00000 -0.03659 -0.03641 2.22745 A9 1.87217 -0.00033 0.00000 -0.00647 -0.00645 1.86572 A10 1.97479 0.00161 0.00000 0.02146 0.02097 1.99575 A11 1.81100 0.00234 0.00000 0.03139 0.03132 1.84233 A12 1.53706 0.00144 0.00000 0.00844 0.00794 1.54501 A13 2.26369 -0.00235 0.00000 -0.03646 -0.03628 2.22741 A14 1.90425 -0.00096 0.00000 -0.00060 -0.00084 1.90341 A15 1.87236 -0.00033 0.00000 -0.00659 -0.00657 1.86579 A16 1.97470 0.00161 0.00000 0.02150 0.02102 1.99572 A17 1.53740 0.00144 0.00000 0.00820 0.00770 1.54511 A18 1.81104 0.00234 0.00000 0.03133 0.03126 1.84230 A19 1.81109 -0.00015 0.00000 -0.00277 -0.00276 1.80833 A20 1.81110 -0.00015 0.00000 -0.00280 -0.00279 1.80831 A21 1.06652 -0.00019 0.00000 -0.00781 -0.00789 1.05862 A22 1.87001 0.00008 0.00000 -0.00301 -0.00317 1.86684 A23 1.86999 0.00008 0.00000 -0.00300 -0.00316 1.86684 A24 1.71638 0.00018 0.00000 0.01634 0.01657 1.73294 A25 1.66322 -0.00130 0.00000 -0.02542 -0.02538 1.63784 A26 1.70021 0.00292 0.00000 0.02252 0.02240 1.72261 A27 2.01366 0.00020 0.00000 0.00484 0.00494 2.01860 A28 2.09355 -0.00069 0.00000 -0.01167 -0.01209 2.08146 A29 2.09873 -0.00030 0.00000 0.00097 0.00121 2.09994 A30 1.71641 0.00018 0.00000 0.01640 0.01662 1.73303 A31 1.66298 -0.00130 0.00000 -0.02530 -0.02526 1.63772 A32 1.69997 0.00292 0.00000 0.02267 0.02254 1.72251 A33 2.01372 0.00020 0.00000 0.00480 0.00490 2.01862 A34 2.09360 -0.00069 0.00000 -0.01171 -0.01214 2.08146 A35 2.09881 -0.00030 0.00000 0.00093 0.00116 2.09997 A36 1.92199 -0.00001 0.00000 -0.00741 -0.00716 1.91483 A37 1.96755 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A38 1.87861 0.00009 0.00000 -0.00033 -0.00036 1.87824 A39 1.93721 0.00030 0.00000 0.01025 0.01011 1.94732 A40 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A41 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90709 A42 2.15149 0.00000 0.00000 0.00510 0.00492 2.15642 A43 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A44 1.92199 -0.00001 0.00000 -0.00742 -0.00718 1.91481 A45 1.87862 0.00009 0.00000 -0.00032 -0.00036 1.87827 A46 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A47 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90709 A48 1.84411 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A49 2.15137 0.00000 0.00000 0.00516 0.00498 2.15636 A50 2.10598 -0.00008 0.00000 -0.00659 -0.00682 2.09917 A51 2.06412 -0.00015 0.00000 0.00348 0.00335 2.06747 A52 2.09463 0.00001 0.00000 -0.00355 -0.00382 2.09080 A53 2.06416 -0.00015 0.00000 0.00345 0.00332 2.06749 A54 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A55 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 D1 -2.59079 -0.00012 0.00000 -0.00448 -0.00451 -2.59530 D2 2.59077 0.00012 0.00000 0.00449 0.00453 2.59529 D3 -0.47025 -0.00106 0.00000 -0.01264 -0.01268 -0.48294 D4 -1.57188 -0.00082 0.00000 -0.00367 -0.00365 -1.57553 D5 1.57190 0.00082 0.00000 0.00366 0.00363 1.57553 D6 0.47027 0.00106 0.00000 0.01263 0.01267 0.48294 D7 1.98515 -0.00028 0.00000 -0.02235 -0.02237 1.96278 D8 -2.14127 -0.00278 0.00000 -0.06249 -0.06255 -2.20382 D9 -0.07770 -0.00102 0.00000 -0.04303 -0.04320 -0.12089 D10 -1.98524 0.00028 0.00000 0.02242 0.02244 -1.96279 D11 2.14121 0.00278 0.00000 0.06254 0.06261 2.20382 D12 0.07763 0.00102 0.00000 0.04308 0.04325 0.12089 D13 -2.54669 0.00262 0.00000 0.02003 0.01989 -2.52680 D14 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00001 D15 1.95126 0.00209 0.00000 0.03286 0.03268 1.98394 D16 0.00056 0.00000 0.00000 -0.00041 -0.00041 0.00015 D17 2.54715 -0.00262 0.00000 -0.02035 -0.02020 2.52694 D18 -1.78467 -0.00053 0.00000 0.01242 0.01238 -1.77229 D19 1.78522 0.00053 0.00000 -0.01284 -0.01280 1.77242 D20 -1.95138 -0.00209 0.00000 -0.03277 -0.03259 -1.98397 D21 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D22 -0.04861 -0.00057 0.00000 -0.02692 -0.02693 -0.07554 D23 -2.70262 0.00289 0.00000 0.01010 0.01062 -2.69200 D24 1.94277 -0.00021 0.00000 -0.01921 -0.01914 1.92363 D25 -3.12667 0.00097 0.00000 0.01419 0.01386 -3.11281 D26 1.12056 0.00101 0.00000 0.01169 0.01145 1.13201 D27 -0.99970 0.00104 0.00000 0.01176 0.01162 -0.98808 D28 1.14223 0.00111 0.00000 0.00319 0.00308 1.14530 D29 -0.89373 0.00115 0.00000 0.00068 0.00067 -0.89306 D30 -3.01399 0.00118 0.00000 0.00076 0.00084 -3.01315 D31 -0.83646 -0.00107 0.00000 -0.02325 -0.02349 -0.85995 D32 -2.87242 -0.00103 0.00000 -0.02576 -0.02590 -2.89832 D33 1.29051 -0.00100 0.00000 -0.02568 -0.02573 1.26478 D34 0.04878 0.00057 0.00000 0.02677 0.02678 0.07556 D35 2.70222 -0.00289 0.00000 -0.00983 -0.01034 2.69188 D36 -1.94280 0.00021 0.00000 0.01921 0.01914 -1.92367 D37 3.12671 -0.00097 0.00000 -0.01417 -0.01384 3.11286 D38 -1.12053 -0.00101 0.00000 -0.01167 -0.01143 -1.13196 D39 0.99973 -0.00104 0.00000 -0.01174 -0.01160 0.98813 D40 0.83651 0.00107 0.00000 0.02326 0.02349 0.86000 D41 2.87245 0.00103 0.00000 0.02577 0.02591 2.89836 D42 -1.29047 0.00100 0.00000 0.02569 0.02574 -1.26473 D43 -1.14217 -0.00111 0.00000 -0.00318 -0.00307 -1.14525 D44 0.89377 -0.00115 0.00000 -0.00067 -0.00066 0.89311 D45 3.01404 -0.00118 0.00000 -0.00075 -0.00083 3.01320 D46 -1.23131 -0.00048 0.00000 -0.02847 -0.02847 -1.25978 D47 0.48465 -0.00060 0.00000 -0.03157 -0.03156 0.45309 D48 1.23145 0.00048 0.00000 0.02847 0.02847 1.25992 D49 -0.48449 0.00060 0.00000 0.03151 0.03150 -0.45300 D50 -0.97356 0.00100 0.00000 0.01189 0.01181 -0.96175 D51 1.20034 0.00110 0.00000 0.01958 0.01936 1.21971 D52 -2.97575 0.00111 0.00000 0.01638 0.01624 -2.95952 D53 0.80391 0.00059 0.00000 0.01838 0.01851 0.82242 D54 2.97781 0.00069 0.00000 0.02607 0.02606 3.00387 D55 -1.19829 0.00070 0.00000 0.02287 0.02293 -1.17536 D56 -2.74988 -0.00157 0.00000 0.00079 0.00081 -2.74908 D57 -0.57598 -0.00147 0.00000 0.00848 0.00836 -0.56762 D58 1.53111 -0.00147 0.00000 0.00528 0.00523 1.53634 D59 1.78781 0.00026 0.00000 -0.02879 -0.02877 1.75903 D60 -1.14856 0.00144 0.00000 0.00817 0.00829 -1.14027 D61 -0.02931 -0.00160 0.00000 -0.05905 -0.05887 -0.08818 D62 -2.96567 -0.00042 0.00000 -0.02209 -0.02181 -2.98748 D63 -2.73991 0.00045 0.00000 -0.04470 -0.04468 -2.78459 D64 0.60691 0.00163 0.00000 -0.00774 -0.00762 0.59930 D65 -1.20023 -0.00110 0.00000 -0.01967 -0.01945 -1.21968 D66 0.97368 -0.00100 0.00000 -0.01200 -0.01191 0.96177 D67 2.97587 -0.00111 0.00000 -0.01648 -0.01634 2.95953 D68 -2.97763 -0.00069 0.00000 -0.02627 -0.02626 -3.00389 D69 -0.80371 -0.00059 0.00000 -0.01860 -0.01873 -0.82244 D70 1.19847 -0.00070 0.00000 -0.02309 -0.02315 1.17533 D71 0.57568 0.00147 0.00000 -0.00833 -0.00821 0.56747 D72 2.74959 0.00157 0.00000 -0.00066 -0.00067 2.74892 D73 -1.53141 0.00147 0.00000 -0.00514 -0.00509 -1.53650 D74 1.14841 -0.00144 0.00000 -0.00811 -0.00823 1.14018 D75 -1.78804 -0.00026 0.00000 0.02888 0.02886 -1.75917 D76 2.96542 0.00042 0.00000 0.02230 0.02202 2.98744 D77 0.02897 0.00160 0.00000 0.05929 0.05911 0.08808 D78 -0.60666 -0.00163 0.00000 0.00758 0.00746 -0.59920 D79 2.74008 -0.00045 0.00000 0.04457 0.04455 2.78463 D80 1.74695 0.00017 0.00000 0.02744 0.02748 1.77443 D81 -0.44430 0.00046 0.00000 0.02560 0.02583 -0.41847 D82 -2.51226 0.00020 0.00000 0.02321 0.02332 -2.48894 D83 0.00016 0.00000 0.00000 -0.00007 -0.00007 0.00009 D84 -2.16538 0.00007 0.00000 0.00195 0.00186 -2.16352 D85 2.08964 -0.00004 0.00000 -0.00214 -0.00219 2.08746 D86 2.16569 -0.00007 0.00000 -0.00207 -0.00198 2.16371 D87 0.00015 0.00000 0.00000 -0.00005 -0.00005 0.00011 D88 -2.02801 -0.00011 0.00000 -0.00414 -0.00410 -2.03210 D89 -2.08931 0.00004 0.00000 0.00201 0.00205 -2.08726 D90 2.02833 0.00011 0.00000 0.00403 0.00399 2.03232 D91 0.00017 0.00000 0.00000 -0.00006 -0.00006 0.00011 D92 -1.74730 -0.00017 0.00000 -0.02729 -0.02733 -1.77463 D93 0.44396 -0.00046 0.00000 -0.02547 -0.02570 0.41826 D94 2.51191 -0.00020 0.00000 -0.02307 -0.02318 2.48873 D95 -0.00012 0.00000 0.00000 0.00009 0.00008 -0.00004 D96 2.93770 -0.00118 0.00000 -0.03703 -0.03719 2.90051 D97 -2.93787 0.00118 0.00000 0.03717 0.03733 -2.90053 D98 -0.00004 0.00000 0.00000 0.00006 0.00005 0.00001 Item Value Threshold Converged? Maximum Force 0.005760 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117968 0.001800 NO RMS Displacement 0.027490 0.001200 NO Predicted change in Energy=-1.624543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415295 -0.000368 0.342030 2 6 0 -0.731370 -0.693670 -1.003012 3 6 0 -0.731496 0.694077 -1.002589 4 1 0 -2.263400 -0.000683 1.429251 5 1 0 -0.455281 1.351768 -1.809437 6 1 0 -3.488940 -0.000408 0.109391 7 8 0 -1.797935 1.148381 -0.231158 8 8 0 -1.797704 -1.148653 -0.231854 9 1 0 -0.454923 -1.350855 -1.810192 10 6 0 1.169738 1.364069 0.115371 11 1 0 1.061048 2.443087 0.016049 12 6 0 1.170272 -1.363928 0.114658 13 1 0 1.061951 -2.442926 0.014717 14 6 0 0.721091 0.778760 1.438335 15 1 0 -0.262061 1.181391 1.706141 16 6 0 0.721332 -0.779495 1.437906 17 1 0 -0.261720 -1.182589 1.705384 18 6 0 2.111450 0.703987 -0.658344 19 1 0 2.676842 1.245033 -1.414589 20 6 0 2.111705 -0.703067 -0.658726 21 1 0 2.677302 -1.243498 -1.415258 22 1 0 1.410935 -1.142215 2.212735 23 1 0 1.410666 1.141267 2.213288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263937 0.000000 3 C 2.263942 1.387748 0.000000 4 H 1.097780 2.956899 2.956902 0.000000 5 H 3.209164 2.215934 1.076966 3.948103 0.000000 6 H 1.098560 3.053235 3.053245 1.801105 3.835800 7 O 1.424536 2.264172 1.392404 2.072189 2.082078 8 O 1.424542 1.392395 2.264175 2.072192 3.246994 9 H 3.209195 1.076965 2.215956 3.948107 2.702622 10 C 3.842593 3.016502 2.305084 3.921130 2.519072 11 H 4.261654 3.753731 2.703678 4.361320 2.612017 12 C 3.842822 2.305358 3.016678 3.921313 3.703993 13 H 4.261979 2.704010 3.753951 4.361585 4.475403 14 C 3.412601 3.199668 2.841705 3.084607 3.501459 15 H 2.809585 3.328005 2.791964 2.340796 3.525004 16 C 3.412684 2.841793 3.199709 3.084680 4.058563 17 H 2.809674 2.791957 3.328015 2.340914 4.337557 18 C 4.689167 3.186514 2.863729 4.898360 2.886649 19 H 5.528707 3.942573 3.477077 5.834829 3.158718 20 C 4.689246 2.863861 3.186541 4.898422 3.483662 21 H 5.528832 3.477255 3.942638 5.834926 4.087035 22 H 4.409465 3.889948 4.277883 3.926536 5.087296 23 H 4.409412 4.277838 3.889820 3.926516 4.439413 6 7 8 9 10 6 H 0.000000 7 O 2.072483 0.000000 8 O 2.072485 2.297035 0.000000 9 H 3.835853 3.247031 2.082090 0.000000 10 C 4.854391 2.995611 3.903850 3.703798 0.000000 11 H 5.165440 3.148199 4.597230 4.475189 1.089018 12 C 4.854634 3.904041 2.995880 2.519221 2.727997 13 H 5.165798 4.597488 3.148581 2.612244 3.809850 14 C 4.483030 3.044556 3.584520 4.058472 1.514630 15 H 3.789328 2.472474 3.397518 4.337518 2.148015 16 C 4.483115 3.584577 3.044653 3.501451 2.558326 17 H 3.789419 3.397584 2.472507 3.524899 3.326061 18 C 5.696486 3.957684 4.346913 3.483590 1.386061 19 H 6.472288 4.629631 5.210582 4.086941 2.150886 20 C 5.696574 4.346948 3.957808 2.886708 2.399912 21 H 6.472431 5.210655 4.629808 3.158849 3.378607 22 H 5.453123 4.638566 4.033784 4.439470 3.276975 23 H 5.453067 4.033669 4.638544 5.087188 2.123427 11 12 13 14 15 11 H 0.000000 12 C 3.809858 0.000000 13 H 4.886014 1.089017 0.000000 14 C 2.215504 2.558319 3.538663 0.000000 15 H 2.489761 3.326116 4.213027 1.095637 0.000000 16 C 3.538661 1.514626 2.215511 1.558255 2.209997 17 H 4.212968 2.147998 2.489761 2.210005 2.363980 18 C 2.140705 2.399921 3.384896 2.516893 3.384119 19 H 2.468370 3.378614 4.272217 3.490208 4.287209 20 C 3.384891 1.386058 2.140705 2.920151 3.844287 21 H 4.272216 2.150880 2.468363 4.007404 4.925757 22 H 4.219270 2.123441 2.577775 2.183053 2.907696 23 H 2.577756 3.276895 4.219213 1.098852 1.748378 16 17 18 19 20 16 C 0.000000 17 H 1.095637 0.000000 18 C 2.920173 3.844258 0.000000 19 H 4.007426 4.925722 1.088259 0.000000 20 C 2.516911 3.384096 1.407054 2.164672 0.000000 21 H 3.490224 4.287187 2.164673 2.488532 1.088259 22 H 1.098853 1.748373 3.484577 4.523158 2.988180 23 H 2.183055 2.907774 2.988073 3.843886 3.484464 21 22 23 21 H 0.000000 22 H 3.843993 0.000000 23 H 4.523032 2.283482 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 -2.394205 -0.000103 0.407618 2 6 0 -0.747776 -0.693766 -0.982890 3 6 0 -0.747781 0.693981 -0.982693 4 1 0 -2.212614 -0.000254 1.490275 5 1 0 -0.493699 1.351517 -1.796907 6 1 0 -3.473815 -0.000091 0.204449 7 8 0 -1.792672 1.148501 -0.182441 8 8 0 -1.792642 -1.148534 -0.182763 9 1 0 -0.493575 -1.351105 -1.797224 10 6 0 1.183389 1.363996 0.082706 11 1 0 1.072108 2.443008 -0.013783 12 6 0 1.183688 -1.364000 0.082430 13 1 0 1.072587 -2.443006 -0.014331 14 6 0 0.771071 0.778940 1.417550 15 1 0 -0.204353 1.181698 1.712095 16 6 0 0.771176 -0.779315 1.417371 17 1 0 -0.204220 -1.182283 1.711720 18 6 0 2.103522 0.703710 -0.716382 19 1 0 2.648049 1.244586 -1.487906 20 6 0 2.103655 -0.703344 -0.716538 21 1 0 2.648293 -1.243946 -1.488177 22 1 0 1.481697 -1.141965 2.173098 23 1 0 1.481624 1.141517 2.173280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097674 1.0247928 0.9593778 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 652.1167069679 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000066 -0.005302 0.000023 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) = -500.488546691 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132001 -0.000000324 -0.000640915 2 6 0.000533624 -0.001381007 0.001107761 3 6 0.000534810 0.001379322 0.001108427 4 1 -0.000254403 -0.000000578 0.000345624 5 1 -0.000289970 -0.000356756 -0.000553260 6 1 -0.000049588 -0.000000330 0.000215563 7 8 -0.001353190 -0.000041570 -0.000357030 8 8 -0.001350850 0.000041285 -0.000355833 9 1 -0.000291007 0.000357155 -0.000551874 10 6 -0.000991764 0.000060575 -0.000511368 11 1 0.000297424 0.000082021 0.000329216 12 6 -0.000990128 -0.000056879 -0.000514051 13 1 0.000296450 -0.000081841 0.000328774 14 6 0.000470583 -0.000036829 0.000449370 15 1 0.000233114 0.000223924 -0.000410582 16 6 0.000470739 0.000035638 0.000447147 17 1 0.000231652 -0.000222531 -0.000409779 18 6 0.001322700 -0.000251917 -0.000003938 19 1 0.000001980 -0.000008958 -0.000053277 20 6 0.001317986 0.000251219 -0.000000228 21 1 0.000001741 0.000008945 -0.000053520 22 1 -0.000004687 0.000012343 0.000041777 23 1 -0.000005215 -0.000012909 0.000041997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381007 RMS 0.000543242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014547 RMS 0.000248966 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 --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06221 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23043 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28250 0.29813 0.30385 Eigenvalues --- 0.30983 0.32070 0.33290 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40706 0.40978 0.43201 Eigenvectors required to have negative eigenvalues: R11 R8 D17 D13 D23 1 0.55815 0.55802 0.17999 -0.17996 -0.14543 D35 R5 D18 D19 D78 1 0.14543 -0.13255 0.11203 -0.11199 0.10535 RFO step: Lambda0=3.126650802D-06 Lambda=-2.23920777D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857674 RMS(Int)= 0.00007688 Iteration 2 RMS(Cart)= 0.00006884 RMS(Int)= 0.00004366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 R2 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R3 2.69198 -0.00013 0.00000 0.00081 0.00077 2.69276 R4 2.69199 -0.00013 0.00000 0.00079 0.00075 2.69275 R5 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R6 2.63124 0.00053 0.00000 0.00105 0.00112 2.63236 R7 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R8 4.35650 0.00064 0.00000 0.02313 0.02316 4.37965 R9 2.03517 0.00012 0.00000 0.00057 0.00057 2.03575 R10 2.63126 0.00053 0.00000 0.00101 0.00108 2.63234 R11 4.35598 0.00064 0.00000 0.02373 0.02376 4.37974 R12 4.42346 0.00052 0.00000 -0.00019 -0.00021 4.42326 R13 4.42369 0.00052 0.00000 -0.00034 -0.00035 4.42333 R14 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R15 2.86224 0.00009 0.00000 0.00073 0.00070 2.86293 R16 2.61928 0.00101 0.00000 0.00045 0.00045 2.61973 R17 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R18 2.86223 0.00009 0.00000 0.00075 0.00072 2.86294 R19 2.61927 0.00101 0.00000 0.00047 0.00047 2.61974 R20 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R21 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R22 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R23 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R24 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R25 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R26 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R27 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 A1 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A2 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A3 1.91640 -0.00023 0.00000 0.00260 0.00271 1.91911 A4 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A5 1.91597 -0.00005 0.00000 -0.00021 -0.00018 1.91579 A6 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87363 A7 1.90342 -0.00017 0.00000 -0.00082 -0.00094 1.90249 A8 2.22745 -0.00024 0.00000 -0.00799 -0.00799 2.21947 A9 1.86572 -0.00010 0.00000 -0.00139 -0.00140 1.86432 A10 1.99575 0.00010 0.00000 -0.00082 -0.00088 1.99487 A11 1.84233 0.00054 0.00000 0.01949 0.01953 1.86185 A12 1.54501 0.00016 0.00000 0.00006 0.00003 1.54503 A13 2.22741 -0.00024 0.00000 -0.00791 -0.00790 2.21950 A14 1.90341 -0.00017 0.00000 -0.00079 -0.00090 1.90251 A15 1.86579 -0.00010 0.00000 -0.00149 -0.00150 1.86429 A16 1.99572 0.00010 0.00000 -0.00076 -0.00083 1.99489 A17 1.54511 0.00016 0.00000 -0.00011 -0.00015 1.54496 A18 1.84230 0.00054 0.00000 0.01948 0.01952 1.86182 A19 1.80833 0.00013 0.00000 0.01433 0.01429 1.82262 A20 1.80831 0.00013 0.00000 0.01436 0.01432 1.82263 A21 1.05862 -0.00018 0.00000 0.00267 0.00267 1.06129 A22 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A23 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A24 1.73294 0.00002 0.00000 0.00632 0.00632 1.73926 A25 1.63784 -0.00025 0.00000 -0.00368 -0.00370 1.63414 A26 1.72261 0.00058 0.00000 0.00432 0.00434 1.72695 A27 2.01860 0.00000 0.00000 -0.00181 -0.00180 2.01680 A28 2.08146 -0.00005 0.00000 -0.00066 -0.00069 2.08077 A29 2.09994 -0.00011 0.00000 -0.00058 -0.00059 2.09935 A30 1.73303 0.00002 0.00000 0.00629 0.00628 1.73931 A31 1.63772 -0.00025 0.00000 -0.00355 -0.00357 1.63415 A32 1.72251 0.00058 0.00000 0.00445 0.00446 1.72698 A33 2.01862 0.00000 0.00000 -0.00184 -0.00183 2.01679 A34 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08076 A35 2.09997 -0.00011 0.00000 -0.00064 -0.00064 2.09933 A36 1.91483 0.00000 0.00000 -0.00494 -0.00496 1.90987 A37 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A38 1.87824 -0.00003 0.00000 0.00160 0.00162 1.87986 A39 1.94732 -0.00006 0.00000 0.00253 0.00254 1.94986 A40 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A41 1.90709 0.00000 0.00000 0.00004 0.00002 1.90712 A42 2.15642 0.00021 0.00000 -0.00161 -0.00164 2.15478 A43 1.96725 0.00007 0.00000 0.00050 0.00051 1.96775 A44 1.91481 0.00000 0.00000 -0.00492 -0.00494 1.90987 A45 1.87827 -0.00003 0.00000 0.00158 0.00159 1.87986 A46 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A47 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A48 1.84366 0.00003 0.00000 0.00028 0.00029 1.84396 A49 2.15636 0.00021 0.00000 -0.00158 -0.00161 2.15475 A50 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A51 2.06747 -0.00011 0.00000 0.00028 0.00028 2.06775 A52 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A53 2.06749 -0.00010 0.00000 0.00025 0.00025 2.06773 A54 2.09916 0.00007 0.00000 0.00010 0.00010 2.09926 A55 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 D1 -2.59530 -0.00007 0.00000 0.00351 0.00358 -2.59172 D2 2.59529 0.00007 0.00000 -0.00349 -0.00356 2.59174 D3 -0.48294 -0.00017 0.00000 0.00296 0.00310 -0.47984 D4 -1.57553 -0.00002 0.00000 -0.00404 -0.00404 -1.57957 D5 1.57553 0.00002 0.00000 0.00404 0.00404 1.57958 D6 0.48294 0.00017 0.00000 -0.00296 -0.00310 0.47985 D7 1.96278 -0.00043 0.00000 -0.03488 -0.03484 1.92794 D8 -2.20382 -0.00038 0.00000 -0.03713 -0.03708 -2.24090 D9 -0.12089 -0.00025 0.00000 -0.03849 -0.03851 -0.15941 D10 -1.96279 0.00043 0.00000 0.03492 0.03488 -1.92791 D11 2.20382 0.00038 0.00000 0.03716 0.03710 2.24092 D12 0.12089 0.00025 0.00000 0.03852 0.03854 0.15943 D13 -2.52680 0.00050 0.00000 0.01646 0.01646 -2.51034 D14 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D15 1.98394 0.00049 0.00000 0.02157 0.02158 2.00552 D16 0.00015 0.00000 0.00000 -0.00027 -0.00027 -0.00012 D17 2.52694 -0.00050 0.00000 -0.01668 -0.01668 2.51027 D18 -1.77229 -0.00001 0.00000 0.00484 0.00485 -1.76744 D19 1.77242 0.00001 0.00000 -0.00510 -0.00511 1.76731 D20 -1.98397 -0.00049 0.00000 -0.02151 -0.02152 -2.00549 D21 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D22 -0.07554 -0.00013 0.00000 -0.02410 -0.02411 -0.09965 D23 -2.69200 0.00041 0.00000 -0.00701 -0.00698 -2.69898 D24 1.92363 -0.00006 0.00000 -0.01621 -0.01616 1.90747 D25 -3.11281 -0.00001 0.00000 -0.00058 -0.00060 -3.11341 D26 1.13201 0.00004 0.00000 0.00109 0.00108 1.13309 D27 -0.98808 0.00011 0.00000 0.00176 0.00176 -0.98631 D28 1.14530 -0.00002 0.00000 -0.00824 -0.00825 1.13706 D29 -0.89306 0.00003 0.00000 -0.00657 -0.00657 -0.89963 D30 -3.01315 0.00010 0.00000 -0.00590 -0.00589 -3.01903 D31 -0.85995 -0.00022 0.00000 -0.00937 -0.00939 -0.86935 D32 -2.89832 -0.00017 0.00000 -0.00770 -0.00772 -2.90604 D33 1.26478 -0.00010 0.00000 -0.00703 -0.00704 1.25774 D34 0.07556 0.00013 0.00000 0.02402 0.02402 0.09959 D35 2.69188 -0.00041 0.00000 0.00722 0.00718 2.69906 D36 -1.92367 0.00006 0.00000 0.01623 0.01617 -1.90749 D37 3.11286 0.00001 0.00000 0.00053 0.00055 3.11341 D38 -1.13196 -0.00004 0.00000 -0.00113 -0.00112 -1.13308 D39 0.98813 -0.00011 0.00000 -0.00180 -0.00180 0.98633 D40 0.86000 0.00022 0.00000 0.00932 0.00935 0.86935 D41 2.89836 0.00017 0.00000 0.00766 0.00768 2.90604 D42 -1.26473 0.00010 0.00000 0.00700 0.00700 -1.25773 D43 -1.14525 0.00002 0.00000 0.00819 0.00819 -1.13706 D44 0.89311 -0.00003 0.00000 0.00653 0.00652 0.89964 D45 3.01320 -0.00010 0.00000 0.00586 0.00584 3.01905 D46 -1.25978 -0.00019 0.00000 -0.01628 -0.01630 -1.27608 D47 0.45309 -0.00014 0.00000 -0.00685 -0.00682 0.44628 D48 1.25992 0.00019 0.00000 0.01612 0.01613 1.27605 D49 -0.45300 0.00014 0.00000 0.00673 0.00671 -0.44629 D50 -0.96175 0.00025 0.00000 0.00327 0.00329 -0.95845 D51 1.21971 0.00022 0.00000 0.00319 0.00320 1.22290 D52 -2.95952 0.00023 0.00000 0.00462 0.00463 -2.95489 D53 0.82242 0.00014 0.00000 0.00820 0.00820 0.83062 D54 3.00387 0.00011 0.00000 0.00811 0.00811 3.01198 D55 -1.17536 0.00012 0.00000 0.00954 0.00954 -1.16581 D56 -2.74908 -0.00025 0.00000 0.00057 0.00058 -2.74850 D57 -0.56762 -0.00029 0.00000 0.00048 0.00048 -0.56714 D58 1.53634 -0.00027 0.00000 0.00192 0.00192 1.53825 D59 1.75903 0.00012 0.00000 -0.00005 -0.00005 1.75899 D60 -1.14027 0.00022 0.00000 0.00131 0.00132 -1.13895 D61 -0.08818 -0.00025 0.00000 -0.01007 -0.01007 -0.09824 D62 -2.98748 -0.00015 0.00000 -0.00870 -0.00870 -2.99618 D63 -2.78459 0.00015 0.00000 -0.00189 -0.00190 -2.78648 D64 0.59930 0.00025 0.00000 -0.00053 -0.00053 0.59877 D65 -1.21968 -0.00022 0.00000 -0.00319 -0.00320 -1.22288 D66 0.96177 -0.00025 0.00000 -0.00328 -0.00329 0.95847 D67 2.95953 -0.00023 0.00000 -0.00461 -0.00462 2.95491 D68 -3.00389 -0.00011 0.00000 -0.00813 -0.00813 -3.01202 D69 -0.82244 -0.00014 0.00000 -0.00822 -0.00822 -0.83066 D70 1.17533 -0.00012 0.00000 -0.00956 -0.00956 1.16577 D71 0.56747 0.00029 0.00000 -0.00027 -0.00027 0.56720 D72 2.74892 0.00025 0.00000 -0.00036 -0.00036 2.74855 D73 -1.53650 0.00027 0.00000 -0.00169 -0.00170 -1.53820 D74 1.14018 -0.00022 0.00000 -0.00125 -0.00126 1.13892 D75 -1.75917 -0.00012 0.00000 0.00019 0.00018 -1.75899 D76 2.98744 0.00015 0.00000 0.00879 0.00879 2.99622 D77 0.08808 0.00025 0.00000 0.01023 0.01023 0.09831 D78 -0.59920 -0.00025 0.00000 0.00037 0.00037 -0.59883 D79 2.78463 -0.00015 0.00000 0.00181 0.00182 2.78645 D80 1.77443 0.00016 0.00000 0.00503 0.00499 1.77942 D81 -0.41847 0.00011 0.00000 0.00622 0.00620 -0.41227 D82 -2.48894 0.00013 0.00000 0.00466 0.00464 -2.48430 D83 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00003 D84 -2.16352 0.00000 0.00000 0.00407 0.00410 -2.15942 D85 2.08746 0.00000 0.00000 0.00222 0.00224 2.08969 D86 2.16371 0.00000 0.00000 -0.00432 -0.00434 2.15937 D87 0.00011 0.00000 0.00000 -0.00013 -0.00013 -0.00003 D88 -2.03210 0.00000 0.00000 -0.00198 -0.00200 -2.03410 D89 -2.08726 0.00000 0.00000 -0.00248 -0.00249 -2.08975 D90 2.03232 0.00000 0.00000 0.00171 0.00172 2.03404 D91 0.00011 0.00000 0.00000 -0.00014 -0.00014 -0.00003 D92 -1.77463 -0.00015 0.00000 -0.00480 -0.00477 -1.77940 D93 0.41826 -0.00011 0.00000 -0.00599 -0.00596 0.41230 D94 2.48873 -0.00013 0.00000 -0.00442 -0.00440 2.48433 D95 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D96 2.90051 -0.00009 0.00000 -0.00126 -0.00126 2.89925 D97 -2.90053 0.00009 0.00000 0.00132 0.00133 -2.89921 D98 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043416 0.001800 NO RMS Displacement 0.008563 0.001200 NO Predicted change in Energy=-1.122675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426968 -0.000425 0.339038 2 6 0 -0.739831 -0.694244 -1.001104 3 6 0 -0.740031 0.694588 -1.000719 4 1 0 -2.256754 -0.000715 1.424499 5 1 0 -0.460882 1.345692 -1.812291 6 1 0 -3.504557 -0.000494 0.127823 7 8 0 -1.820910 1.147865 -0.247979 8 8 0 -1.820627 -1.148221 -0.248644 9 1 0 -0.460581 -1.344789 -1.813095 10 6 0 1.176469 1.365042 0.116888 11 1 0 1.074331 2.445216 0.022713 12 6 0 1.176818 -1.364822 0.116083 13 1 0 1.075013 -2.444975 0.021317 14 6 0 0.726292 0.778880 1.439377 15 1 0 -0.257173 1.184062 1.701610 16 6 0 0.726510 -0.779545 1.438927 17 1 0 -0.256833 -1.185152 1.700952 18 6 0 2.118941 0.704485 -0.655921 19 1 0 2.684391 1.244941 -1.412624 20 6 0 2.119140 -0.703568 -0.656326 21 1 0 2.684746 -1.243431 -1.413334 22 1 0 1.413522 -1.142338 2.216113 23 1 0 1.413178 1.141413 2.216796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263581 0.000000 3 C 2.263570 1.388832 0.000000 4 H 1.098726 2.943737 2.943736 0.000000 5 H 3.210256 2.212957 1.077270 3.938881 0.000000 6 H 1.098094 3.065856 3.065836 1.799551 3.852301 7 O 1.424945 2.264795 1.392974 2.075182 2.082279 8 O 1.424941 1.392986 2.264784 2.075183 3.242453 9 H 3.210244 1.077273 2.212940 3.938882 2.690481 10 C 3.859872 3.027008 2.317657 3.919460 2.530420 11 H 4.282559 3.767704 2.721033 4.363910 2.633073 12 C 3.859865 2.317612 3.027000 3.919459 3.707772 13 H 4.282597 2.721041 3.767731 4.363943 4.482215 14 C 3.429448 3.205552 2.848031 3.083270 3.507707 15 H 2.822698 3.326509 2.788427 2.340687 3.523511 16 C 3.429462 2.848014 3.205571 3.083286 4.061644 17 H 2.822742 2.788437 3.326549 2.340726 4.334707 18 C 4.706605 3.201277 2.879706 4.896138 2.898935 19 H 5.544840 3.956651 3.492739 5.832311 3.172164 20 C 4.706618 2.879700 3.201297 4.896150 3.491738 21 H 5.544862 3.492745 3.956674 5.832329 4.093617 22 H 4.424561 3.897205 4.284869 3.924396 5.092320 23 H 4.424533 4.284854 3.897226 3.924359 4.448300 6 7 8 9 10 6 H 0.000000 7 O 2.072348 0.000000 8 O 2.072348 2.296086 0.000000 9 H 3.852283 3.242438 2.082275 0.000000 10 C 4.876148 3.027305 3.928446 3.707823 0.000000 11 H 5.192183 3.184150 4.622467 4.482218 1.089071 12 C 4.876146 3.928423 3.027312 2.530455 2.729864 13 H 5.192234 4.622487 3.184207 2.633159 3.812566 14 C 4.497520 3.077590 3.612468 4.061676 1.514999 15 H 3.798090 2.499497 3.418688 4.334699 2.144627 16 C 4.497538 3.612466 3.077617 3.507753 2.559200 17 H 3.798139 3.418718 2.499547 3.523566 3.326726 18 C 5.721450 3.985653 4.372481 3.491777 1.386299 19 H 6.498243 4.654413 5.232329 4.093645 2.151200 20 C 5.721466 4.372475 3.985684 2.899006 2.401174 21 H 6.498271 5.232331 4.654455 3.172249 3.379440 22 H 5.463723 4.666726 4.066298 4.448343 3.278703 23 H 5.463688 4.066261 4.666724 5.092366 2.125007 11 12 13 14 15 11 H 0.000000 12 C 3.812559 0.000000 13 H 4.890191 1.089071 0.000000 14 C 2.214666 2.559206 3.539172 0.000000 15 H 2.486384 3.326715 4.215212 1.095510 0.000000 16 C 3.539170 1.515005 2.214662 1.558425 2.211875 17 H 4.215216 2.144631 2.486391 2.211872 2.369214 18 C 2.140537 2.401170 3.386375 2.516999 3.381400 19 H 2.468429 3.379436 4.273379 3.490742 4.284269 20 C 3.386378 1.386306 2.140538 2.920556 3.843159 21 H 4.273380 2.151209 2.468435 4.007897 4.924478 22 H 4.218601 2.125006 2.574603 2.183273 2.909995 23 H 2.574630 3.278731 4.218610 1.098919 1.748516 16 17 18 19 20 16 C 0.000000 17 H 1.095508 0.000000 18 C 2.920548 3.843160 0.000000 19 H 4.007891 4.924480 1.088313 0.000000 20 C 2.516997 3.381409 1.408053 2.165221 0.000000 21 H 3.490740 4.284280 2.165222 2.488373 1.088312 22 H 1.098918 1.748517 3.486682 4.525698 2.990204 23 H 2.183272 2.909972 2.990236 3.846998 3.486713 21 22 23 21 H 0.000000 22 H 3.846961 0.000000 23 H 4.525728 2.283752 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 -2.400328 0.000006 0.420170 2 6 0 -0.758163 -0.694432 -0.974409 3 6 0 -0.758182 0.694400 -0.974434 4 1 0 -2.194585 0.000014 1.499460 5 1 0 -0.505736 1.345228 -1.794925 6 1 0 -3.484268 0.000016 0.244430 7 8 0 -1.813720 1.148043 -0.186765 8 8 0 -1.813738 -1.148044 -0.186750 9 1 0 -0.505788 -1.345253 -1.794931 10 6 0 1.194044 1.364934 0.079478 11 1 0 1.089002 2.445093 -0.011619 12 6 0 1.194035 -1.364930 0.079481 13 1 0 1.089043 -2.445098 -0.011569 14 6 0 0.787438 0.779222 1.416203 15 1 0 -0.186843 1.184611 1.710447 16 6 0 0.787452 -0.779203 1.416214 17 1 0 -0.186813 -1.184603 1.710489 18 6 0 2.110568 0.704025 -0.723646 19 1 0 2.650946 1.244183 -1.498659 20 6 0 2.110582 -0.704028 -0.723634 21 1 0 2.650975 -1.244190 -1.498633 22 1 0 1.499554 -1.141856 2.170545 23 1 0 1.499510 1.141896 2.170553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093563 1.0139443 0.9497343 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 650.6371889056 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000069 -0.002110 0.000019 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) = -500.488665593 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 -0.000090573 -0.000000127 -0.000599609 2 6 -0.000286216 0.000243640 0.000050926 3 6 -0.000278726 -0.000243338 0.000054484 4 1 0.000195207 0.000000172 -0.000111439 5 1 0.000050015 0.000006309 0.000045019 6 1 0.000070408 -0.000000291 -0.000028779 7 8 -0.000164330 -0.000157471 0.000209721 8 8 -0.000162153 0.000156722 0.000211176 9 1 0.000052516 -0.000006564 0.000046997 10 6 0.000350488 -0.000045002 -0.000027211 11 1 -0.000033469 -0.000005910 0.000012211 12 6 0.000354917 0.000046817 -0.000025203 13 1 -0.000035642 0.000006207 0.000010589 14 6 -0.000000497 -0.000014304 0.000016560 15 1 -0.000009370 -0.000089620 0.000076562 16 6 -0.000000544 0.000014184 0.000014640 17 1 -0.000010380 0.000089217 0.000076992 18 6 -0.000037970 0.000063681 0.000006742 19 1 0.000015948 0.000007149 0.000024754 20 6 -0.000042717 -0.000064206 0.000007078 21 1 0.000015742 -0.000007378 0.000024523 22 1 0.000023712 0.000003243 -0.000048275 23 1 0.000023632 -0.000003130 -0.000048457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599609 RMS 0.000132631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321948 RMS 0.000061813 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 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23903 0.25514 Eigenvalues --- 0.26025 0.27569 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32066 0.33283 0.33971 0.35163 Eigenvalues --- 0.35184 0.36041 0.36144 0.38802 0.38924 Eigenvalues --- 0.40704 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R11 R8 D13 D17 D35 1 -0.56352 -0.56317 0.17302 -0.17299 -0.14703 D23 R5 D19 D18 D64 1 0.14698 0.13291 0.11389 -0.11386 0.10521 RFO step: Lambda0=2.375883264D-06 Lambda=-7.93348295D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185872 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R2 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R3 2.69276 -0.00032 0.00000 -0.00113 -0.00113 2.69162 R4 2.69275 -0.00032 0.00000 -0.00111 -0.00111 2.69164 R5 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R6 2.63236 -0.00001 0.00000 -0.00021 -0.00020 2.63216 R7 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03577 R8 4.37965 0.00024 0.00000 -0.00208 -0.00208 4.37757 R9 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03578 R10 2.63234 -0.00001 0.00000 -0.00013 -0.00013 2.63221 R11 4.37974 0.00024 0.00000 -0.00268 -0.00268 4.37705 R12 4.42326 0.00003 0.00000 0.01171 0.01171 4.43497 R13 4.42333 0.00003 0.00000 0.01166 0.01166 4.43499 R14 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R15 2.86293 -0.00004 0.00000 0.00028 0.00028 2.86322 R16 2.61973 -0.00006 0.00000 0.00045 0.00045 2.62017 R17 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R18 2.86294 -0.00004 0.00000 0.00025 0.00025 2.86320 R19 2.61974 -0.00006 0.00000 0.00040 0.00040 2.62014 R20 2.07021 0.00002 0.00000 0.00003 0.00002 2.07024 R21 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R22 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R23 2.07021 0.00002 0.00000 0.00004 0.00003 2.07024 R24 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R25 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R26 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R27 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 A1 1.91990 0.00011 0.00000 0.00079 0.00079 1.92069 A2 1.91910 -0.00013 0.00000 -0.00110 -0.00110 1.91800 A3 1.91911 -0.00013 0.00000 -0.00113 -0.00113 1.91798 A4 1.91579 -0.00001 0.00000 0.00039 0.00039 1.91618 A5 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91616 A6 1.87363 0.00017 0.00000 0.00068 0.00068 1.87431 A7 1.90249 -0.00002 0.00000 -0.00022 -0.00022 1.90226 A8 2.21947 0.00003 0.00000 -0.00096 -0.00096 2.21851 A9 1.86432 -0.00002 0.00000 -0.00012 -0.00012 1.86420 A10 1.99487 -0.00001 0.00000 -0.00011 -0.00011 1.99475 A11 1.86185 0.00011 0.00000 0.00296 0.00296 1.86481 A12 1.54503 -0.00007 0.00000 -0.00043 -0.00043 1.54460 A13 2.21950 0.00003 0.00000 -0.00107 -0.00107 2.21843 A14 1.90251 -0.00002 0.00000 -0.00030 -0.00030 1.90221 A15 1.86429 -0.00002 0.00000 0.00003 0.00002 1.86431 A16 1.99489 -0.00001 0.00000 -0.00019 -0.00019 1.99471 A17 1.54496 -0.00007 0.00000 -0.00020 -0.00020 1.54476 A18 1.86182 0.00011 0.00000 0.00301 0.00301 1.86483 A19 1.82262 0.00011 0.00000 0.00108 0.00108 1.82369 A20 1.82263 0.00011 0.00000 0.00105 0.00105 1.82367 A21 1.06129 -0.00005 0.00000 -0.00403 -0.00403 1.05726 A22 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A23 1.86546 -0.00006 0.00000 -0.00002 -0.00001 1.86545 A24 1.73926 -0.00002 0.00000 0.00049 0.00049 1.73975 A25 1.63414 -0.00006 0.00000 0.00090 0.00090 1.63504 A26 1.72695 0.00007 0.00000 0.00052 0.00052 1.72747 A27 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A28 2.08077 -0.00001 0.00000 -0.00006 -0.00006 2.08071 A29 2.09935 0.00002 0.00000 -0.00036 -0.00036 2.09899 A30 1.73931 -0.00002 0.00000 0.00045 0.00045 1.73976 A31 1.63415 -0.00006 0.00000 0.00078 0.00078 1.63493 A32 1.72698 0.00007 0.00000 0.00039 0.00039 1.72737 A33 2.01679 -0.00001 0.00000 -0.00039 -0.00039 2.01640 A34 2.08076 -0.00001 0.00000 -0.00003 -0.00003 2.08072 A35 2.09933 0.00002 0.00000 -0.00029 -0.00029 2.09904 A36 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A37 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A38 1.87986 -0.00001 0.00000 -0.00022 -0.00022 1.87965 A39 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A40 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A41 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A42 2.15478 0.00002 0.00000 0.00104 0.00103 2.15581 A43 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A44 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A45 1.87986 -0.00001 0.00000 -0.00019 -0.00019 1.87966 A46 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A47 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A48 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A49 2.15475 0.00002 0.00000 0.00109 0.00108 2.15583 A50 2.09926 0.00001 0.00000 0.00010 0.00010 2.09935 A51 2.06775 -0.00002 0.00000 -0.00024 -0.00024 2.06750 A52 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A53 2.06773 -0.00002 0.00000 -0.00020 -0.00020 2.06754 A54 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A55 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 D1 -2.59172 -0.00001 0.00000 -0.00195 -0.00195 -2.59367 D2 2.59174 0.00001 0.00000 0.00192 0.00192 2.59366 D3 -0.47984 -0.00003 0.00000 -0.00168 -0.00167 -0.48151 D4 -1.57957 -0.00002 0.00000 0.00220 0.00220 -1.57737 D5 1.57958 0.00001 0.00000 -0.00219 -0.00219 1.57738 D6 0.47985 0.00003 0.00000 0.00168 0.00168 0.48153 D7 1.92794 -0.00007 0.00000 -0.00091 -0.00091 1.92703 D8 -2.24090 -0.00002 0.00000 -0.00039 -0.00039 -2.24129 D9 -0.15941 0.00006 0.00000 0.00067 0.00067 -0.15874 D10 -1.92791 0.00007 0.00000 0.00083 0.00083 -1.92708 D11 2.24092 0.00002 0.00000 0.00034 0.00034 2.24126 D12 0.15943 -0.00006 0.00000 -0.00073 -0.00073 0.15870 D13 -2.51034 0.00001 0.00000 0.00254 0.00254 -2.50780 D14 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00006 D15 2.00552 0.00011 0.00000 0.00328 0.00328 2.00881 D16 -0.00012 0.00000 0.00000 0.00037 0.00037 0.00025 D17 2.51027 -0.00001 0.00000 -0.00227 -0.00227 2.50799 D18 -1.76744 0.00010 0.00000 0.00111 0.00111 -1.76632 D19 1.76731 -0.00010 0.00000 -0.00074 -0.00074 1.76657 D20 -2.00549 -0.00011 0.00000 -0.00338 -0.00338 -2.00887 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D22 -0.09965 0.00005 0.00000 0.00057 0.00057 -0.09908 D23 -2.69898 0.00004 0.00000 0.00277 0.00277 -2.69621 D24 1.90747 0.00008 0.00000 0.00186 0.00186 1.90933 D25 -3.11341 -0.00001 0.00000 -0.00026 -0.00026 -3.11367 D26 1.13309 0.00002 0.00000 -0.00010 -0.00010 1.13298 D27 -0.98631 0.00000 0.00000 -0.00005 -0.00005 -0.98636 D28 1.13706 -0.00003 0.00000 -0.00139 -0.00139 1.13567 D29 -0.89963 0.00000 0.00000 -0.00123 -0.00123 -0.90086 D30 -3.01903 -0.00002 0.00000 -0.00117 -0.00118 -3.02021 D31 -0.86935 -0.00001 0.00000 -0.00146 -0.00146 -0.87081 D32 -2.90604 0.00002 0.00000 -0.00130 -0.00130 -2.90734 D33 1.25774 0.00000 0.00000 -0.00125 -0.00125 1.25650 D34 0.09959 -0.00005 0.00000 -0.00041 -0.00041 0.09918 D35 2.69906 -0.00005 0.00000 -0.00303 -0.00303 2.69603 D36 -1.90749 -0.00008 0.00000 -0.00186 -0.00186 -1.90935 D37 3.11341 0.00001 0.00000 0.00029 0.00029 3.11370 D38 -1.13308 -0.00002 0.00000 0.00013 0.00013 -1.13295 D39 0.98633 0.00000 0.00000 0.00006 0.00006 0.98639 D40 0.86935 0.00001 0.00000 0.00150 0.00150 0.87085 D41 2.90604 -0.00002 0.00000 0.00134 0.00134 2.90739 D42 -1.25773 0.00000 0.00000 0.00127 0.00127 -1.25646 D43 -1.13706 0.00003 0.00000 0.00143 0.00143 -1.13563 D44 0.89964 0.00000 0.00000 0.00127 0.00127 0.90091 D45 3.01905 0.00002 0.00000 0.00119 0.00120 3.02024 D46 -1.27608 -0.00002 0.00000 0.00519 0.00519 -1.27089 D47 0.44628 0.00004 0.00000 0.00514 0.00513 0.45141 D48 1.27605 0.00002 0.00000 -0.00505 -0.00506 1.27100 D49 -0.44629 -0.00004 0.00000 -0.00504 -0.00504 -0.45133 D50 -0.95845 0.00006 0.00000 0.00040 0.00040 -0.95805 D51 1.22290 0.00005 0.00000 -0.00033 -0.00033 1.22258 D52 -2.95489 0.00003 0.00000 -0.00024 -0.00024 -2.95513 D53 0.83062 0.00001 0.00000 0.00133 0.00133 0.83195 D54 3.01198 -0.00001 0.00000 0.00060 0.00060 3.01258 D55 -1.16581 -0.00002 0.00000 0.00069 0.00069 -1.16513 D56 -2.74850 0.00001 0.00000 -0.00069 -0.00069 -2.74919 D57 -0.56714 0.00000 0.00000 -0.00142 -0.00142 -0.56856 D58 1.53825 -0.00002 0.00000 -0.00133 -0.00133 1.53692 D59 1.75899 0.00003 0.00000 0.00089 0.00089 1.75988 D60 -1.13895 0.00002 0.00000 0.00015 0.00015 -1.13880 D61 -0.09824 0.00001 0.00000 0.00000 0.00000 -0.09824 D62 -2.99618 0.00000 0.00000 -0.00074 -0.00074 -2.99691 D63 -2.78648 0.00000 0.00000 0.00219 0.00219 -2.78430 D64 0.59877 -0.00001 0.00000 0.00145 0.00145 0.60022 D65 -1.22288 -0.00005 0.00000 0.00028 0.00028 -1.22261 D66 0.95847 -0.00006 0.00000 -0.00045 -0.00045 0.95802 D67 2.95491 -0.00003 0.00000 0.00019 0.00019 2.95509 D68 -3.01202 0.00001 0.00000 -0.00055 -0.00055 -3.01257 D69 -0.83066 -0.00001 0.00000 -0.00127 -0.00127 -0.83194 D70 1.16577 0.00002 0.00000 -0.00064 -0.00064 1.16513 D71 0.56720 0.00000 0.00000 0.00116 0.00116 0.56836 D72 2.74855 -0.00001 0.00000 0.00043 0.00043 2.74898 D73 -1.53820 0.00002 0.00000 0.00106 0.00106 -1.53713 D74 1.13892 -0.00002 0.00000 -0.00016 -0.00016 1.13876 D75 -1.75899 -0.00003 0.00000 -0.00099 -0.00099 -1.75998 D76 2.99622 0.00000 0.00000 0.00061 0.00061 2.99684 D77 0.09831 -0.00001 0.00000 -0.00022 -0.00022 0.09810 D78 -0.59883 0.00001 0.00000 -0.00124 -0.00124 -0.60007 D79 2.78645 0.00000 0.00000 -0.00207 -0.00207 2.78438 D80 1.77942 -0.00005 0.00000 -0.00548 -0.00548 1.77394 D81 -0.41227 -0.00004 0.00000 -0.00513 -0.00513 -0.41740 D82 -2.48430 -0.00004 0.00000 -0.00524 -0.00524 -2.48954 D83 -0.00003 0.00000 0.00000 0.00014 0.00014 0.00011 D84 -2.15942 0.00001 0.00000 0.00009 0.00009 -2.15933 D85 2.08969 -0.00001 0.00000 -0.00004 -0.00004 2.08966 D86 2.15937 -0.00001 0.00000 0.00019 0.00019 2.15956 D87 -0.00003 0.00000 0.00000 0.00014 0.00014 0.00011 D88 -2.03410 -0.00002 0.00000 0.00001 0.00002 -2.03408 D89 -2.08975 0.00001 0.00000 0.00033 0.00033 -2.08942 D90 2.03404 0.00002 0.00000 0.00028 0.00028 2.03432 D91 -0.00003 0.00000 0.00000 0.00016 0.00016 0.00013 D92 -1.77940 0.00005 0.00000 0.00528 0.00528 -1.77412 D93 0.41230 0.00004 0.00000 0.00493 0.00493 0.41722 D94 2.48433 0.00004 0.00000 0.00502 0.00502 2.48935 D95 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D96 2.89925 0.00001 0.00000 0.00070 0.00070 2.89995 D97 -2.89921 -0.00001 0.00000 -0.00080 -0.00080 -2.90001 D98 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009839 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.778718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430292 -0.000391 0.336108 2 6 0 -0.739996 -0.694394 -0.998981 3 6 0 -0.740104 0.694797 -0.998538 4 1 0 -2.261544 -0.000708 1.421722 5 1 0 -0.460789 1.345004 -1.810795 6 1 0 -3.507342 -0.000457 0.122616 7 8 0 -1.822892 1.147701 -0.248452 8 8 0 -1.822629 -1.148001 -0.249143 9 1 0 -0.460392 -1.344106 -1.811526 10 6 0 1.176231 1.364723 0.116725 11 1 0 1.074352 2.444984 0.023202 12 6 0 1.176747 -1.364556 0.116013 13 1 0 1.075174 -2.444788 0.021840 14 6 0 0.728391 0.778741 1.440259 15 1 0 -0.254913 1.183094 1.704422 16 6 0 0.728602 -0.779453 1.439820 17 1 0 -0.254623 -1.184225 1.703645 18 6 0 2.118687 0.704359 -0.656694 19 1 0 2.684248 1.245092 -1.413098 20 6 0 2.118913 -0.703430 -0.657079 21 1 0 2.684652 -1.243562 -1.413782 22 1 0 1.416969 -1.142504 2.215631 23 1 0 1.416755 1.141544 2.216185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263007 0.000000 3 C 2.263029 1.389190 0.000000 4 H 1.098651 2.942126 2.942136 0.000000 5 H 3.209084 2.212723 1.077287 3.937362 0.000000 6 H 1.098006 3.065573 3.065612 1.799914 3.850952 7 O 1.424345 2.264789 1.392904 2.073822 2.082106 8 O 1.424353 1.392878 2.264808 2.073817 3.241672 9 H 3.209113 1.077281 2.212761 3.937354 2.689110 10 C 3.862470 3.026002 2.316237 3.922463 2.528944 11 H 4.284892 3.767281 2.720176 4.366402 2.632520 12 C 3.862657 2.316512 3.026132 3.922601 3.706188 13 H 4.285106 2.720441 3.767413 4.366565 4.481101 14 C 3.435618 3.205647 2.848026 3.089918 3.507728 15 H 2.829345 3.326958 2.789237 2.346886 3.524961 16 C 3.435655 2.848115 3.205635 3.089942 4.061338 17 H 2.829338 2.789213 3.326892 2.346897 4.334835 18 C 4.709090 3.200896 2.879172 4.899321 2.897598 19 H 5.547023 3.957088 3.492974 5.835158 3.171657 20 C 4.709135 2.879295 3.200876 4.899350 3.490273 21 H 5.547093 3.493116 3.957097 5.835205 4.092933 22 H 4.431528 3.897053 4.284801 3.932613 5.091736 23 H 4.431532 4.284802 3.896931 3.932657 4.447824 6 7 8 9 10 6 H 0.000000 7 O 2.072035 0.000000 8 O 2.072033 2.295702 0.000000 9 H 3.851000 3.241713 2.082111 0.000000 10 C 4.878485 3.029058 3.929479 3.706000 0.000000 11 H 5.194419 3.186026 4.623441 4.480945 1.089077 12 C 4.878679 3.929644 3.029272 2.529041 2.729279 13 H 5.194648 4.623616 3.186276 2.632622 3.812032 14 C 4.503861 3.081707 3.615814 4.061254 1.515150 15 H 3.805417 2.504702 3.421718 4.334842 2.145215 16 C 4.503896 3.615841 3.081753 3.507676 2.558993 17 H 3.805410 3.421700 2.504663 3.524817 3.326078 18 C 5.723311 3.987387 4.373934 3.490200 1.386535 19 H 6.499662 4.656200 5.233892 4.092854 2.151461 20 C 5.723360 4.373956 3.987456 2.897590 2.400975 21 H 6.499740 5.233936 4.656296 3.171689 3.379487 22 H 5.471181 4.670486 4.070643 4.447822 3.278650 23 H 5.471191 4.070600 4.670489 5.091620 2.124945 11 12 13 14 15 11 H 0.000000 12 C 3.812046 0.000000 13 H 4.889772 1.089076 0.000000 14 C 2.214521 2.558979 3.538829 0.000000 15 H 2.487129 3.326141 4.214469 1.095522 0.000000 16 C 3.538833 1.515139 2.214525 1.558194 2.211087 17 H 4.214406 2.145208 2.487137 2.211091 2.367319 18 C 2.140716 2.400987 3.386216 2.517075 3.382016 19 H 2.468696 3.379497 4.273568 3.490631 4.285025 20 C 3.386207 1.386519 2.140713 2.920482 3.843269 21 H 4.273565 2.151438 2.468678 4.007770 4.924723 22 H 4.218317 2.124950 2.574002 2.183237 2.909455 23 H 2.573979 3.278546 4.218247 1.098878 1.748743 16 17 18 19 20 16 C 0.000000 17 H 1.095525 0.000000 18 C 2.920515 3.843248 0.000000 19 H 4.007802 4.924697 1.088301 0.000000 20 C 2.517088 3.381991 1.407790 2.165158 0.000000 21 H 3.490641 4.284999 2.165155 2.488655 1.088302 22 H 1.098880 1.748740 3.486196 4.524852 2.989645 23 H 2.183238 2.909537 2.989527 3.845641 3.486058 21 22 23 21 H 0.000000 22 H 3.845760 0.000000 23 H 4.524704 2.284048 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 -2.403128 -0.000077 0.418876 2 6 0 -0.758511 -0.694503 -0.971882 3 6 0 -0.758475 0.694688 -0.971705 4 1 0 -2.198154 -0.000204 1.498236 5 1 0 -0.506431 1.344713 -1.792978 6 1 0 -3.486719 -0.000076 0.241538 7 8 0 -1.815519 1.147843 -0.185900 8 8 0 -1.815493 -1.147859 -0.186156 9 1 0 -0.506310 -1.344397 -1.793202 10 6 0 1.194163 1.364634 0.078690 11 1 0 1.089314 2.444888 -0.011581 12 6 0 1.194400 -1.364645 0.078488 13 1 0 1.089632 -2.444885 -0.012024 14 6 0 0.790800 0.778949 1.416579 15 1 0 -0.183078 1.183451 1.713415 16 6 0 0.790850 -0.779245 1.416435 17 1 0 -0.183036 -1.183869 1.713086 18 6 0 2.110153 0.704030 -0.725700 19 1 0 2.650142 1.244562 -1.500707 20 6 0 2.110235 -0.703760 -0.725820 21 1 0 2.650290 -1.244093 -1.500922 22 1 0 1.504754 -1.142217 2.168851 23 1 0 1.504773 1.141831 2.168970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100640 1.0129578 0.9488544 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 650.5603608160 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 -0.000343 -0.000012 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) = -500.488668686 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095500 0.000000410 -0.000003113 2 6 -0.000048882 0.000130386 -0.000032423 3 6 -0.000059401 -0.000131414 -0.000036281 4 1 0.000016542 0.000000095 0.000010640 5 1 0.000024324 0.000017744 0.000032781 6 1 0.000003120 0.000000428 -0.000014752 7 8 0.000012877 0.000070088 -0.000019957 8 8 0.000011579 -0.000069772 -0.000020895 9 1 0.000022092 -0.000017817 0.000030674 10 6 0.000107730 -0.000011015 0.000023991 11 1 -0.000029210 -0.000005953 -0.000014520 12 6 0.000100102 0.000009357 0.000022320 13 1 -0.000027371 0.000005681 -0.000013598 14 6 -0.000006474 0.000002507 -0.000036988 15 1 0.000002927 -0.000010266 0.000047235 16 6 -0.000006351 -0.000002033 -0.000034569 17 1 0.000003987 0.000010380 0.000046379 18 6 -0.000035797 0.000053131 0.000005802 19 1 0.000004798 0.000004540 0.000007967 20 6 -0.000030178 -0.000052377 0.000003844 21 1 0.000004979 -0.000004303 0.000008226 22 1 0.000011911 -0.000000210 -0.000006448 23 1 0.000012196 0.000000416 -0.000006315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131414 RMS 0.000039488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049870 RMS 0.000012904 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 --- -0.04019 0.00053 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02906 0.03107 0.03310 0.03318 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09331 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32064 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R8 R11 D17 D13 D23 1 -0.56755 -0.56577 -0.16970 0.16881 0.14632 D35 R5 D18 D19 D78 1 -0.14549 0.13202 -0.11846 0.11723 -0.10494 RFO step: Lambda0=2.268388820D-07 Lambda=-9.97818650D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118463 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07615 0.00005 0.00000 0.00002 0.00002 2.07616 R2 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R3 2.69162 0.00003 0.00000 0.00038 0.00038 2.69200 R4 2.69164 0.00003 0.00000 0.00029 0.00029 2.69193 R5 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R6 2.63216 0.00002 0.00000 0.00020 0.00019 2.63235 R7 2.03577 -0.00001 0.00000 0.00001 0.00001 2.03577 R8 4.37757 0.00004 0.00000 -0.00305 -0.00305 4.37452 R9 2.03578 -0.00001 0.00000 -0.00006 -0.00006 2.03572 R10 2.63221 0.00002 0.00000 -0.00010 -0.00010 2.63211 R11 4.37705 0.00004 0.00000 -0.00029 -0.00029 4.37676 R12 4.43497 0.00001 0.00000 0.00862 0.00863 4.44360 R13 4.43499 0.00002 0.00000 0.00871 0.00871 4.44370 R14 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R15 2.86322 -0.00001 0.00000 -0.00012 -0.00012 2.86310 R16 2.62017 -0.00004 0.00000 0.00009 0.00009 2.62027 R17 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R18 2.86320 -0.00001 0.00000 0.00000 0.00000 2.86320 R19 2.62014 -0.00004 0.00000 0.00026 0.00026 2.62040 R20 2.07024 0.00002 0.00000 0.00005 0.00004 2.07028 R21 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R22 2.07658 0.00000 0.00000 0.00004 0.00004 2.07661 R23 2.07024 0.00002 0.00000 0.00001 0.00001 2.07026 R24 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R25 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R26 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R27 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 A1 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A2 1.91800 -0.00001 0.00000 -0.00014 -0.00014 1.91786 A3 1.91798 -0.00001 0.00000 -0.00005 -0.00005 1.91794 A4 1.91618 0.00000 0.00000 -0.00006 -0.00006 1.91612 A5 1.91616 0.00000 0.00000 0.00001 0.00001 1.91618 A6 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A7 1.90226 0.00002 0.00000 -0.00005 -0.00005 1.90221 A8 2.21851 0.00001 0.00000 -0.00025 -0.00025 2.21826 A9 1.86420 0.00000 0.00000 0.00037 0.00037 1.86456 A10 1.99475 -0.00002 0.00000 -0.00035 -0.00035 1.99441 A11 1.86481 0.00000 0.00000 0.00080 0.00080 1.86562 A12 1.54460 -0.00002 0.00000 -0.00006 -0.00006 1.54454 A13 2.21843 0.00001 0.00000 0.00021 0.00021 2.21864 A14 1.90221 0.00002 0.00000 0.00024 0.00024 1.90245 A15 1.86431 0.00000 0.00000 -0.00025 -0.00025 1.86406 A16 1.99471 -0.00002 0.00000 -0.00006 -0.00006 1.99465 A17 1.54476 -0.00002 0.00000 -0.00096 -0.00096 1.54380 A18 1.86483 0.00000 0.00000 0.00066 0.00066 1.86549 A19 1.82369 0.00001 0.00000 -0.00024 -0.00024 1.82345 A20 1.82367 0.00001 0.00000 -0.00010 -0.00010 1.82357 A21 1.05726 -0.00001 0.00000 -0.00244 -0.00244 1.05483 A22 1.86546 -0.00002 0.00000 -0.00002 -0.00002 1.86544 A23 1.86545 -0.00001 0.00000 0.00003 0.00003 1.86548 A24 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A25 1.63504 0.00000 0.00000 0.00061 0.00061 1.63565 A26 1.72747 0.00000 0.00000 -0.00033 -0.00033 1.72714 A27 2.01638 0.00000 0.00000 0.00010 0.00010 2.01647 A28 2.08071 0.00000 0.00000 0.00019 0.00019 2.08090 A29 2.09899 0.00000 0.00000 -0.00019 -0.00019 2.09880 A30 1.73976 -0.00001 0.00000 -0.00049 -0.00049 1.73927 A31 1.63493 0.00000 0.00000 0.00122 0.00122 1.63615 A32 1.72737 0.00000 0.00000 0.00022 0.00022 1.72759 A33 2.01640 0.00000 0.00000 -0.00003 -0.00003 2.01636 A34 2.08072 0.00000 0.00000 0.00009 0.00009 2.08082 A35 2.09904 0.00000 0.00000 -0.00048 -0.00048 2.09856 A36 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A37 1.96759 0.00000 0.00000 -0.00008 -0.00008 1.96751 A38 1.87965 -0.00001 0.00000 -0.00020 -0.00020 1.87945 A39 1.94904 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A40 1.84433 0.00000 0.00000 -0.00011 -0.00011 1.84422 A41 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A42 2.15581 0.00001 0.00000 0.00012 0.00012 2.15593 A43 1.96758 0.00000 0.00000 -0.00004 -0.00004 1.96754 A44 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A45 1.87966 -0.00001 0.00000 -0.00031 -0.00031 1.87936 A46 1.94904 -0.00001 0.00000 -0.00015 -0.00016 1.94888 A47 1.90738 0.00000 0.00000 -0.00010 -0.00010 1.90728 A48 1.84432 0.00000 0.00000 -0.00004 -0.00004 1.84428 A49 2.15583 0.00001 0.00000 -0.00005 -0.00005 2.15578 A50 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A51 2.06750 0.00000 0.00000 -0.00002 -0.00002 2.06749 A52 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A53 2.06754 0.00000 0.00000 -0.00022 -0.00022 2.06732 A54 2.09934 0.00000 0.00000 0.00009 0.00009 2.09942 A55 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 D1 -2.59367 0.00000 0.00000 -0.00124 -0.00124 -2.59491 D2 2.59366 0.00000 0.00000 0.00136 0.00136 2.59501 D3 -0.48151 0.00001 0.00000 -0.00126 -0.00126 -0.48277 D4 -1.57737 0.00001 0.00000 0.00134 0.00134 -1.57603 D5 1.57738 -0.00001 0.00000 -0.00137 -0.00137 1.57601 D6 0.48153 -0.00001 0.00000 0.00123 0.00123 0.48275 D7 1.92703 -0.00002 0.00000 0.00106 0.00106 1.92809 D8 -2.24129 0.00000 0.00000 0.00120 0.00120 -2.24009 D9 -0.15874 0.00000 0.00000 0.00119 0.00119 -0.15755 D10 -1.92708 0.00002 0.00000 -0.00077 -0.00077 -1.92785 D11 2.24126 0.00000 0.00000 -0.00102 -0.00102 2.24024 D12 0.15870 0.00000 0.00000 -0.00096 -0.00096 0.15774 D13 -2.50780 -0.00001 0.00000 -0.00026 -0.00026 -2.50806 D14 -0.00006 0.00000 0.00000 0.00037 0.00037 0.00031 D15 2.00881 0.00001 0.00000 0.00113 0.00113 2.00994 D16 0.00025 0.00000 0.00000 -0.00147 -0.00147 -0.00121 D17 2.50799 0.00001 0.00000 -0.00083 -0.00083 2.50716 D18 -1.76632 0.00002 0.00000 -0.00007 -0.00007 -1.76640 D19 1.76657 -0.00002 0.00000 -0.00136 -0.00136 1.76521 D20 -2.00887 -0.00001 0.00000 -0.00073 -0.00073 -2.00960 D21 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D22 -0.09908 0.00000 0.00000 0.00037 0.00037 -0.09871 D23 -2.69621 -0.00002 0.00000 0.00138 0.00138 -2.69483 D24 1.90933 0.00001 0.00000 0.00119 0.00119 1.91052 D25 -3.11367 0.00000 0.00000 -0.00022 -0.00022 -3.11389 D26 1.13298 0.00000 0.00000 -0.00038 -0.00038 1.13261 D27 -0.98636 0.00000 0.00000 -0.00019 -0.00019 -0.98656 D28 1.13567 -0.00002 0.00000 -0.00073 -0.00073 1.13494 D29 -0.90086 -0.00002 0.00000 -0.00089 -0.00089 -0.90175 D30 -3.02021 -0.00002 0.00000 -0.00070 -0.00070 -3.02091 D31 -0.87081 0.00001 0.00000 -0.00043 -0.00043 -0.87124 D32 -2.90734 0.00001 0.00000 -0.00059 -0.00059 -2.90794 D33 1.25650 0.00000 0.00000 -0.00041 -0.00041 1.25609 D34 0.09918 0.00000 0.00000 -0.00096 -0.00096 0.09822 D35 2.69603 0.00002 0.00000 -0.00033 -0.00033 2.69570 D36 -1.90935 -0.00001 0.00000 -0.00113 -0.00113 -1.91049 D37 3.11370 0.00000 0.00000 0.00003 0.00003 3.11373 D38 -1.13295 0.00000 0.00000 0.00018 0.00018 -1.13276 D39 0.98639 0.00000 0.00000 0.00007 0.00007 0.98646 D40 0.87085 -0.00001 0.00000 0.00021 0.00021 0.87106 D41 2.90739 -0.00001 0.00000 0.00036 0.00036 2.90775 D42 -1.25646 0.00000 0.00000 0.00025 0.00025 -1.25622 D43 -1.13563 0.00002 0.00000 0.00051 0.00051 -1.13512 D44 0.90091 0.00002 0.00000 0.00066 0.00066 0.90157 D45 3.02024 0.00002 0.00000 0.00054 0.00054 3.02079 D46 -1.27089 0.00001 0.00000 0.00383 0.00383 -1.26706 D47 0.45141 0.00001 0.00000 0.00342 0.00342 0.45483 D48 1.27100 -0.00001 0.00000 -0.00451 -0.00451 1.26649 D49 -0.45133 -0.00001 0.00000 -0.00386 -0.00386 -0.45519 D50 -0.95805 0.00000 0.00000 -0.00061 -0.00061 -0.95866 D51 1.22258 0.00000 0.00000 -0.00037 -0.00037 1.22221 D52 -2.95513 0.00000 0.00000 -0.00070 -0.00070 -2.95583 D53 0.83195 -0.00001 0.00000 -0.00085 -0.00085 0.83110 D54 3.01258 -0.00001 0.00000 -0.00060 -0.00060 3.01197 D55 -1.16513 -0.00001 0.00000 -0.00093 -0.00093 -1.16606 D56 -2.74919 0.00000 0.00000 -0.00056 -0.00056 -2.74975 D57 -0.56856 0.00000 0.00000 -0.00032 -0.00032 -0.56888 D58 1.53692 0.00000 0.00000 -0.00065 -0.00065 1.53627 D59 1.75988 0.00000 0.00000 0.00032 0.00032 1.76019 D60 -1.13880 0.00000 0.00000 0.00006 0.00006 -1.13874 D61 -0.09824 0.00001 0.00000 0.00105 0.00105 -0.09719 D62 -2.99691 0.00001 0.00000 0.00079 0.00079 -2.99612 D63 -2.78430 0.00000 0.00000 0.00079 0.00079 -2.78351 D64 0.60022 0.00000 0.00000 0.00053 0.00053 0.60074 D65 -1.22261 0.00000 0.00000 0.00059 0.00059 -1.22201 D66 0.95802 0.00000 0.00000 0.00084 0.00084 0.95886 D67 2.95509 0.00000 0.00000 0.00095 0.00095 2.95605 D68 -3.01257 0.00001 0.00000 0.00053 0.00053 -3.01204 D69 -0.83194 0.00001 0.00000 0.00078 0.00078 -0.83116 D70 1.16513 0.00001 0.00000 0.00089 0.00089 1.16602 D71 0.56836 0.00000 0.00000 0.00150 0.00150 0.56986 D72 2.74898 0.00000 0.00000 0.00175 0.00175 2.75074 D73 -1.53713 0.00000 0.00000 0.00187 0.00187 -1.53527 D74 1.13876 0.00000 0.00000 0.00009 0.00009 1.13885 D75 -1.75998 0.00000 0.00000 0.00020 0.00020 -1.75978 D76 2.99684 -0.00001 0.00000 -0.00032 -0.00032 2.99651 D77 0.09810 -0.00001 0.00000 -0.00021 -0.00021 0.09789 D78 -0.60007 0.00000 0.00000 -0.00137 -0.00137 -0.60144 D79 2.78438 0.00000 0.00000 -0.00126 -0.00126 2.78312 D80 1.77394 -0.00001 0.00000 -0.00285 -0.00285 1.77109 D81 -0.41740 -0.00001 0.00000 -0.00312 -0.00312 -0.42052 D82 -2.48954 -0.00001 0.00000 -0.00284 -0.00284 -2.49238 D83 0.00011 0.00000 0.00000 -0.00064 -0.00064 -0.00053 D84 -2.15933 -0.00001 0.00000 -0.00133 -0.00133 -2.16066 D85 2.08966 -0.00001 0.00000 -0.00112 -0.00112 2.08853 D86 2.15956 0.00001 0.00000 0.00003 0.00003 2.15959 D87 0.00011 0.00000 0.00000 -0.00066 -0.00066 -0.00055 D88 -2.03408 0.00000 0.00000 -0.00045 -0.00045 -2.03454 D89 -2.08942 0.00001 0.00000 -0.00026 -0.00026 -2.08967 D90 2.03432 0.00000 0.00000 -0.00094 -0.00094 2.03338 D91 0.00013 0.00000 0.00000 -0.00074 -0.00074 -0.00061 D92 -1.77412 0.00001 0.00000 0.00382 0.00382 -1.77030 D93 0.41722 0.00001 0.00000 0.00412 0.00412 0.42134 D94 2.48935 0.00001 0.00000 0.00389 0.00389 2.49324 D95 -0.00006 0.00000 0.00000 0.00036 0.00036 0.00030 D96 2.89995 0.00000 0.00000 0.00025 0.00025 2.90019 D97 -2.90001 0.00000 0.00000 0.00012 0.00012 -2.89989 D98 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006547 0.001800 NO RMS Displacement 0.001185 0.001200 YES Predicted change in Energy=-3.854873D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431863 -0.000586 0.334751 2 6 0 -0.739559 -0.694532 -0.998219 3 6 0 -0.740069 0.694684 -0.997998 4 1 0 -2.265004 -0.000784 1.420665 5 1 0 -0.459955 1.345004 -1.809849 6 1 0 -3.508489 -0.000699 0.119151 7 8 0 -1.823348 1.147692 -0.248775 8 8 0 -1.822925 -1.148298 -0.249346 9 1 0 -0.459863 -1.344080 -1.810871 10 6 0 1.176212 1.364747 0.116955 11 1 0 1.073765 2.444921 0.023163 12 6 0 1.175919 -1.364304 0.115829 13 1 0 1.073737 -2.444467 0.021573 14 6 0 0.729483 0.778850 1.440830 15 1 0 -0.253501 1.183054 1.706503 16 6 0 0.729709 -0.779308 1.440339 17 1 0 -0.253007 -1.183943 1.706291 18 6 0 2.118342 0.704311 -0.656888 19 1 0 2.683866 1.245093 -1.413287 20 6 0 2.118381 -0.703445 -0.657379 21 1 0 2.683924 -1.243689 -1.414137 22 1 0 1.419624 -1.142274 2.214823 23 1 0 1.418827 1.141516 2.215976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263242 0.000000 3 C 2.263136 1.389217 0.000000 4 H 1.098659 2.942663 2.942623 0.000000 5 H 3.209103 2.212833 1.077257 3.937710 0.000000 6 H 1.098002 3.065436 3.065245 1.800054 3.850392 7 O 1.424547 2.264962 1.392854 2.073906 2.082000 8 O 1.424506 1.392981 2.264871 2.073923 3.241822 9 H 3.208964 1.077286 2.212654 3.937740 2.689084 10 C 3.863907 3.025628 2.316083 3.925086 2.527846 11 H 4.285676 3.766633 2.719575 4.368278 2.630978 12 C 3.863126 2.314898 3.025071 3.924504 3.704683 13 H 4.284841 2.718508 3.766124 4.367635 4.479554 14 C 3.438756 3.205916 2.848605 3.094380 3.507450 15 H 2.833367 3.328228 2.790981 2.351450 3.526128 16 C 3.438644 2.848245 3.205993 3.094316 4.061000 17 H 2.833526 2.791170 3.328611 2.351506 4.336086 18 C 4.710052 3.200135 2.878708 4.901745 2.896104 19 H 5.547795 3.956547 3.492670 5.837362 3.170308 20 C 4.709888 2.878206 3.200238 4.901638 3.488860 21 H 5.547540 3.492105 3.956538 5.837192 4.091686 22 H 4.435321 3.896945 4.284963 3.938295 5.090909 23 H 4.435225 4.284945 3.897451 3.938018 4.447303 6 7 8 9 10 6 H 0.000000 7 O 2.072166 0.000000 8 O 2.072173 2.295989 0.000000 9 H 3.850166 3.241629 2.081977 0.000000 10 C 4.879639 3.029560 3.929936 3.705536 0.000000 11 H 5.194932 3.185909 4.623450 4.480202 1.089067 12 C 4.878843 3.929206 3.028709 2.527521 2.729052 13 H 5.194066 4.622747 3.184981 2.630709 3.811786 14 C 4.507210 3.083465 3.617372 4.061395 1.515087 15 H 3.809974 2.507744 3.423980 4.336001 2.145636 16 C 4.507116 3.617255 3.083364 3.507764 2.558844 17 H 3.810150 3.424146 2.508073 3.526877 3.326332 18 C 5.723679 3.987488 4.373995 3.489229 1.386585 19 H 6.499663 4.656237 5.233951 4.092055 2.151506 20 C 5.723506 4.373887 3.987264 2.896255 2.400978 21 H 6.499384 5.233763 4.655914 3.170311 3.379553 22 H 5.475521 4.672272 4.072627 4.447404 3.278026 23 H 5.475379 4.072682 4.672261 5.091479 2.124755 11 12 13 14 15 11 H 0.000000 12 C 3.811721 0.000000 13 H 4.889387 1.089071 0.000000 14 C 2.214521 2.558914 3.538724 0.000000 15 H 2.487484 3.326036 4.214197 1.095546 0.000000 16 C 3.538702 1.515140 2.214498 1.558158 2.210975 17 H 4.214487 2.145677 2.487457 2.210953 2.366997 18 C 2.140872 2.400921 3.386194 2.516924 3.382373 19 H 2.468886 3.379505 4.273662 3.490413 4.285448 20 C 3.386232 1.386658 2.140890 2.920396 3.843519 21 H 4.273673 2.151610 2.468975 4.007660 4.925032 22 H 4.217933 2.124727 2.574042 2.183134 2.909448 23 H 2.574172 3.278530 4.218266 1.098897 1.748706 16 17 18 19 20 16 C 0.000000 17 H 1.095532 0.000000 18 C 2.920238 3.843620 0.000000 19 H 4.007507 4.925161 1.088302 0.000000 20 C 2.516860 3.382498 1.407756 2.165173 0.000000 21 H 3.490364 4.285582 2.165182 2.488782 1.088295 22 H 1.098887 1.748724 3.484940 4.523385 2.988373 23 H 2.183132 2.909050 2.988949 3.844815 3.485603 21 22 23 21 H 0.000000 22 H 3.844229 0.000000 23 H 4.524091 2.283790 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 -2.404478 0.000330 0.418522 2 6 0 -0.758430 -0.695024 -0.970461 3 6 0 -0.758599 0.694192 -0.971235 4 1 0 -2.200957 0.000870 1.498165 5 1 0 -0.505969 1.343853 -1.792576 6 1 0 -3.487785 0.000348 0.239489 7 8 0 -1.815787 1.148026 -0.186104 8 8 0 -1.815936 -1.147963 -0.185016 9 1 0 -0.506558 -1.345231 -1.791640 10 6 0 1.194486 1.364550 0.077727 11 1 0 1.089183 2.444682 -0.013331 12 6 0 1.193498 -1.364502 0.078600 13 1 0 1.087925 -2.444704 -0.011356 14 6 0 0.792684 0.779724 1.416391 15 1 0 -0.180647 1.184380 1.714890 16 6 0 0.792519 -0.778434 1.417028 17 1 0 -0.180730 -1.182616 1.716387 18 6 0 2.109723 0.703307 -0.727082 19 1 0 2.649449 1.243394 -1.502584 20 6 0 2.109406 -0.704450 -0.726547 21 1 0 2.648881 -1.245388 -1.501622 22 1 0 1.508166 -1.141024 2.167980 23 1 0 1.507959 1.142766 2.167495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100544 1.0126916 0.9486256 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 650.5223572614 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000273 -0.000191 0.000064 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) = -500.488668950 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045331 -0.000001758 -0.000039818 2 6 -0.000024492 -0.000028411 0.000005668 3 6 0.000029742 0.000032679 0.000023921 4 1 0.000010573 0.000000046 -0.000003689 5 1 -0.000009301 0.000002029 -0.000007398 6 1 0.000001082 -0.000002028 -0.000003457 7 8 -0.000020032 -0.000053374 0.000015144 8 8 -0.000008643 0.000051434 0.000019223 9 1 0.000003988 -0.000002185 0.000004182 10 6 -0.000030858 -0.000004259 -0.000006900 11 1 0.000007685 0.000001270 -0.000000814 12 6 0.000006180 0.000013881 0.000003049 13 1 -0.000002576 0.000000572 -0.000007108 14 6 0.000007297 0.000004576 0.000017940 15 1 -0.000006735 0.000004922 -0.000011137 16 6 0.000006460 -0.000007225 0.000006086 17 1 -0.000012193 -0.000005788 -0.000007694 18 6 0.000017024 -0.000013931 -0.000007340 19 1 0.000000534 -0.000001407 -0.000000264 20 6 -0.000013320 0.000009388 -0.000000300 21 1 -0.000000760 0.000000341 -0.000001699 22 1 -0.000003153 0.000001015 0.000001813 23 1 -0.000003833 -0.000001785 0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053374 RMS 0.000016009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045803 RMS 0.000006407 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 0.00055 0.00118 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02901 0.03107 0.03312 0.03319 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15478 0.16201 Eigenvalues --- 0.16906 0.18893 0.23008 0.23904 0.25517 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32066 0.33288 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40705 0.40976 0.43197 Eigenvectors required to have negative eigenvalues: R8 R11 D17 D13 D23 1 -0.56719 -0.56291 -0.17242 0.17079 0.14915 D35 R5 D18 D19 D78 1 -0.14759 0.13151 -0.11664 0.11466 -0.10644 RFO step: Lambda0=1.119241638D-08 Lambda=-1.49700755D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048804 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 R2 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R3 2.69200 -0.00004 0.00000 -0.00028 -0.00028 2.69172 R4 2.69193 -0.00005 0.00000 -0.00005 -0.00005 2.69188 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R6 2.63235 -0.00002 0.00000 -0.00039 -0.00039 2.63196 R7 2.03577 0.00000 0.00000 -0.00008 -0.00008 2.03569 R8 4.37452 -0.00001 0.00000 0.00351 0.00351 4.37803 R9 2.03572 0.00000 0.00000 0.00008 0.00008 2.03580 R10 2.63211 -0.00001 0.00000 0.00032 0.00032 2.63243 R11 4.37676 -0.00001 0.00000 -0.00309 -0.00309 4.37367 R12 4.44360 0.00000 0.00000 -0.00073 -0.00073 4.44287 R13 4.44370 -0.00001 0.00000 -0.00105 -0.00105 4.44265 R14 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R15 2.86310 0.00000 0.00000 0.00016 0.00016 2.86326 R16 2.62027 0.00002 0.00000 0.00017 0.00017 2.62044 R17 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R18 2.86320 0.00000 0.00000 -0.00014 -0.00014 2.86306 R19 2.62040 0.00000 0.00000 -0.00023 -0.00023 2.62017 R20 2.07028 0.00000 0.00000 -0.00002 -0.00002 2.07026 R21 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R22 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R23 2.07026 0.00000 0.00000 0.00005 0.00005 2.07031 R24 2.07660 0.00000 0.00000 0.00002 0.00002 2.07662 R25 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05657 R26 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R27 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 A1 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A2 1.91786 0.00000 0.00000 0.00010 0.00010 1.91796 A3 1.91794 0.00000 0.00000 -0.00012 -0.00012 1.91781 A4 1.91612 0.00000 0.00000 0.00009 0.00009 1.91621 A5 1.91618 0.00000 0.00000 -0.00008 -0.00008 1.91609 A6 1.87431 0.00001 0.00000 0.00003 0.00003 1.87434 A7 1.90221 -0.00001 0.00000 0.00031 0.00031 1.90252 A8 2.21826 0.00000 0.00000 0.00063 0.00063 2.21889 A9 1.86456 0.00000 0.00000 -0.00075 -0.00075 1.86381 A10 1.99441 0.00000 0.00000 0.00036 0.00036 1.99477 A11 1.86562 0.00001 0.00000 -0.00019 -0.00019 1.86542 A12 1.54454 0.00000 0.00000 -0.00113 -0.00113 1.54341 A13 2.21864 0.00000 0.00000 -0.00048 -0.00048 2.21816 A14 1.90245 -0.00001 0.00000 -0.00040 -0.00040 1.90206 A15 1.86406 0.00000 0.00000 0.00072 0.00072 1.86479 A16 1.99465 0.00001 0.00000 -0.00035 -0.00035 1.99430 A17 1.54380 0.00000 0.00000 0.00106 0.00106 1.54486 A18 1.86549 0.00001 0.00000 0.00017 0.00017 1.86566 A19 1.82345 0.00000 0.00000 0.00027 0.00027 1.82372 A20 1.82357 0.00000 0.00000 -0.00009 -0.00009 1.82348 A21 1.05483 0.00001 0.00000 0.00026 0.00026 1.05509 A22 1.86544 0.00001 0.00000 0.00008 0.00008 1.86552 A23 1.86548 0.00000 0.00000 -0.00005 -0.00005 1.86543 A24 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A25 1.63565 0.00000 0.00000 0.00065 0.00065 1.63629 A26 1.72714 0.00000 0.00000 0.00064 0.00064 1.72778 A27 2.01647 0.00000 0.00000 -0.00014 -0.00014 2.01633 A28 2.08090 0.00000 0.00000 -0.00015 -0.00015 2.08074 A29 2.09880 0.00000 0.00000 -0.00027 -0.00028 2.09852 A30 1.73927 0.00000 0.00000 -0.00005 -0.00005 1.73922 A31 1.63615 0.00000 0.00000 -0.00082 -0.00082 1.63532 A32 1.72759 0.00000 0.00000 -0.00069 -0.00069 1.72690 A33 2.01636 0.00000 0.00000 0.00018 0.00018 2.01654 A34 2.08082 0.00000 0.00000 0.00008 0.00008 2.08090 A35 2.09856 0.00001 0.00000 0.00043 0.00043 2.09899 A36 1.91111 -0.00001 0.00000 -0.00006 -0.00006 1.91105 A37 1.96751 0.00000 0.00000 0.00004 0.00004 1.96755 A38 1.87945 0.00000 0.00000 -0.00009 -0.00009 1.87936 A39 1.94890 0.00000 0.00000 -0.00001 -0.00001 1.94889 A40 1.84422 0.00000 0.00000 0.00009 0.00009 1.84432 A41 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A42 2.15593 -0.00001 0.00000 -0.00026 -0.00026 2.15568 A43 1.96754 0.00000 0.00000 -0.00005 -0.00005 1.96749 A44 1.91111 -0.00001 0.00000 -0.00007 -0.00007 1.91104 A45 1.87936 0.00000 0.00000 0.00018 0.00018 1.87953 A46 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A47 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A48 1.84428 0.00000 0.00000 -0.00007 -0.00007 1.84421 A49 2.15578 -0.00001 0.00000 0.00020 0.00020 2.15598 A50 2.09935 0.00000 0.00000 0.00011 0.00011 2.09946 A51 2.06749 -0.00001 0.00000 -0.00024 -0.00024 2.06725 A52 2.09053 0.00000 0.00000 0.00003 0.00003 2.09056 A53 2.06732 0.00000 0.00000 0.00025 0.00025 2.06757 A54 2.09942 0.00000 0.00000 -0.00011 -0.00011 2.09931 A55 2.09055 0.00000 0.00000 -0.00004 -0.00004 2.09051 D1 -2.59491 0.00000 0.00000 0.00001 0.00001 -2.59491 D2 2.59501 0.00000 0.00000 -0.00030 -0.00030 2.59472 D3 -0.48277 0.00000 0.00000 0.00018 0.00018 -0.48260 D4 -1.57603 -0.00001 0.00000 -0.00012 -0.00012 -1.57616 D5 1.57601 0.00001 0.00000 0.00019 0.00019 1.57621 D6 0.48275 0.00000 0.00000 -0.00011 -0.00011 0.48265 D7 1.92809 0.00000 0.00000 -0.00052 -0.00052 1.92757 D8 -2.24009 0.00000 0.00000 -0.00040 -0.00040 -2.24049 D9 -0.15755 0.00000 0.00000 -0.00043 -0.00044 -0.15798 D10 -1.92785 0.00000 0.00000 -0.00018 -0.00018 -1.92803 D11 2.24024 0.00000 0.00000 -0.00004 -0.00004 2.24020 D12 0.15774 0.00000 0.00000 -0.00012 -0.00012 0.15762 D13 -2.50806 0.00001 0.00000 0.00126 0.00126 -2.50680 D14 0.00031 0.00000 0.00000 -0.00091 -0.00091 -0.00060 D15 2.00994 0.00000 0.00000 -0.00053 -0.00053 2.00941 D16 -0.00121 0.00001 0.00000 0.00357 0.00357 0.00235 D17 2.50716 0.00000 0.00000 0.00139 0.00139 2.50855 D18 -1.76640 0.00000 0.00000 0.00177 0.00177 -1.76463 D19 1.76521 0.00000 0.00000 0.00172 0.00172 1.76694 D20 -2.00960 -0.00001 0.00000 -0.00045 -0.00045 -2.01005 D21 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D22 -0.09871 0.00000 0.00000 0.00063 0.00063 -0.09808 D23 -2.69483 0.00000 0.00000 -0.00146 -0.00146 -2.69629 D24 1.91052 0.00000 0.00000 -0.00019 -0.00019 1.91033 D25 -3.11389 0.00000 0.00000 0.00026 0.00026 -3.11362 D26 1.13261 0.00000 0.00000 0.00027 0.00027 1.13288 D27 -0.98656 0.00000 0.00000 0.00013 0.00013 -0.98642 D28 1.13494 0.00001 0.00000 0.00036 0.00036 1.13531 D29 -0.90175 0.00001 0.00000 0.00037 0.00037 -0.90138 D30 -3.02091 0.00000 0.00000 0.00023 0.00023 -3.02068 D31 -0.87124 0.00000 0.00000 0.00037 0.00037 -0.87087 D32 -2.90794 0.00001 0.00000 0.00038 0.00038 -2.90755 D33 1.25609 0.00000 0.00000 0.00024 0.00024 1.25633 D34 0.09822 0.00000 0.00000 0.00082 0.00082 0.09904 D35 2.69570 -0.00001 0.00000 -0.00109 -0.00109 2.69461 D36 -1.91049 0.00000 0.00000 0.00009 0.00009 -1.91040 D37 3.11373 0.00000 0.00000 0.00019 0.00019 3.11392 D38 -1.13276 0.00000 0.00000 0.00018 0.00018 -1.13258 D39 0.98646 0.00000 0.00000 0.00016 0.00016 0.98661 D40 0.87106 0.00000 0.00000 0.00016 0.00016 0.87122 D41 2.90775 0.00000 0.00000 0.00016 0.00016 2.90791 D42 -1.25622 0.00000 0.00000 0.00013 0.00013 -1.25608 D43 -1.13512 -0.00001 0.00000 0.00017 0.00017 -1.13496 D44 0.90157 -0.00001 0.00000 0.00016 0.00016 0.90173 D45 3.02079 -0.00001 0.00000 0.00014 0.00014 3.02092 D46 -1.26706 0.00000 0.00000 0.00041 0.00041 -1.26665 D47 0.45483 0.00000 0.00000 0.00021 0.00021 0.45503 D48 1.26649 0.00000 0.00000 0.00127 0.00127 1.26775 D49 -0.45519 0.00000 0.00000 0.00087 0.00087 -0.45432 D50 -0.95866 0.00000 0.00000 -0.00020 -0.00020 -0.95886 D51 1.22221 0.00000 0.00000 -0.00022 -0.00022 1.22198 D52 -2.95583 0.00000 0.00000 -0.00023 -0.00023 -2.95606 D53 0.83110 0.00000 0.00000 0.00011 0.00011 0.83121 D54 3.01197 0.00000 0.00000 0.00009 0.00009 3.01206 D55 -1.16606 0.00000 0.00000 0.00008 0.00008 -1.16598 D56 -2.74975 0.00000 0.00000 -0.00129 -0.00129 -2.75104 D57 -0.56888 0.00000 0.00000 -0.00131 -0.00131 -0.57019 D58 1.53627 0.00000 0.00000 -0.00132 -0.00132 1.53495 D59 1.76019 0.00000 0.00000 -0.00064 -0.00064 1.75955 D60 -1.13874 0.00000 0.00000 -0.00019 -0.00019 -1.13893 D61 -0.09719 0.00000 0.00000 -0.00101 -0.00101 -0.09820 D62 -2.99612 0.00000 0.00000 -0.00056 -0.00056 -2.99668 D63 -2.78351 0.00000 0.00000 0.00044 0.00044 -2.78307 D64 0.60074 0.00000 0.00000 0.00090 0.00089 0.60164 D65 -1.22201 0.00000 0.00000 -0.00034 -0.00034 -1.22236 D66 0.95886 0.00000 0.00000 -0.00038 -0.00039 0.95848 D67 2.95605 0.00000 0.00000 -0.00041 -0.00041 2.95563 D68 -3.01204 0.00000 0.00000 0.00009 0.00009 -3.01194 D69 -0.83116 0.00000 0.00000 0.00005 0.00005 -0.83111 D70 1.16602 0.00000 0.00000 0.00003 0.00003 1.16605 D71 0.56986 0.00000 0.00000 -0.00157 -0.00157 0.56829 D72 2.75074 0.00000 0.00000 -0.00161 -0.00161 2.74913 D73 -1.53527 0.00000 0.00000 -0.00164 -0.00164 -1.53690 D74 1.13885 0.00000 0.00000 -0.00013 -0.00013 1.13872 D75 -1.75978 0.00000 0.00000 -0.00059 -0.00059 -1.76036 D76 2.99651 0.00000 0.00000 -0.00059 -0.00059 2.99592 D77 0.09789 0.00000 0.00000 -0.00105 -0.00105 0.09684 D78 -0.60144 0.00000 0.00000 0.00116 0.00116 -0.60028 D79 2.78312 0.00000 0.00000 0.00070 0.00070 2.78382 D80 1.77109 0.00000 0.00000 -0.00088 -0.00088 1.77021 D81 -0.42052 0.00000 0.00000 -0.00088 -0.00088 -0.42140 D82 -2.49238 0.00000 0.00000 -0.00096 -0.00096 -2.49334 D83 -0.00053 0.00000 0.00000 0.00156 0.00156 0.00103 D84 -2.16066 0.00001 0.00000 0.00166 0.00166 -2.15900 D85 2.08853 0.00000 0.00000 0.00173 0.00173 2.09027 D86 2.15959 -0.00001 0.00000 0.00150 0.00150 2.16109 D87 -0.00055 0.00000 0.00000 0.00161 0.00161 0.00106 D88 -2.03454 0.00000 0.00000 0.00168 0.00168 -2.03286 D89 -2.08967 0.00000 0.00000 0.00163 0.00163 -2.08804 D90 2.03338 0.00000 0.00000 0.00173 0.00173 2.03511 D91 -0.00061 0.00000 0.00000 0.00181 0.00181 0.00119 D92 -1.77030 0.00000 0.00000 -0.00145 -0.00145 -1.77175 D93 0.42134 0.00000 0.00000 -0.00155 -0.00155 0.41980 D94 2.49324 0.00000 0.00000 -0.00158 -0.00158 2.49166 D95 0.00030 0.00000 0.00000 -0.00089 -0.00089 -0.00059 D96 2.90019 0.00000 0.00000 -0.00044 -0.00044 2.89975 D97 -2.89989 0.00000 0.00000 -0.00045 -0.00045 -2.90034 D98 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002049 0.001800 NO RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-6.925430D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431701 -0.000129 0.334820 2 6 0 -0.740068 -0.694231 -0.998530 3 6 0 -0.739616 0.694986 -0.997776 4 1 0 -2.264614 -0.000608 1.420699 5 1 0 -0.460366 1.345036 -1.810195 6 1 0 -3.508377 -0.000144 0.119449 7 8 0 -1.823171 1.147990 -0.248638 8 8 0 -1.823101 -1.147880 -0.249490 9 1 0 -0.459498 -1.344178 -1.810503 10 6 0 1.175314 1.364420 0.116478 11 1 0 1.072852 2.444617 0.022882 12 6 0 1.176952 -1.364629 0.116348 13 1 0 1.074821 -2.444767 0.021820 14 6 0 0.729421 0.778561 1.440747 15 1 0 -0.253380 1.182811 1.706986 16 6 0 0.729590 -0.779616 1.440379 17 1 0 -0.253416 -1.184247 1.705384 18 6 0 2.118147 0.704388 -0.657014 19 1 0 2.683465 1.245240 -1.413503 20 6 0 2.118623 -0.703367 -0.657257 21 1 0 2.684325 -1.243537 -1.413964 22 1 0 1.418673 -1.142534 2.215641 23 1 0 1.419331 1.141283 2.215338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263011 0.000000 3 C 2.263216 1.389217 0.000000 4 H 1.098659 2.942451 2.942531 0.000000 5 H 3.208850 2.212610 1.077298 3.937607 0.000000 6 H 1.098005 3.065154 3.065523 1.800054 3.850118 7 O 1.424398 2.264779 1.393022 2.073845 2.081952 8 O 1.424480 1.392773 2.264955 2.073812 3.241524 9 H 3.209121 1.077242 2.212957 3.937548 2.689214 10 C 3.862670 3.024893 2.314446 3.923952 2.527428 11 H 4.284388 3.765943 2.718086 4.367115 2.630591 12 C 3.864190 2.316754 3.025974 3.925081 3.706030 13 H 4.286014 2.720168 3.766936 4.368364 4.480590 14 C 3.438332 3.206024 2.848061 3.093825 3.507865 15 H 2.833243 3.328658 2.791081 2.351064 3.526999 16 C 3.438549 2.848765 3.205872 3.093946 4.061573 17 H 2.832933 2.790716 3.327909 2.350951 4.335828 18 C 4.709692 3.200338 2.878024 4.901276 2.896375 19 H 5.547297 3.956556 3.491861 5.836808 3.170331 20 C 4.710011 2.879004 3.200137 4.901483 3.489471 21 H 5.547795 3.492964 3.956572 5.837139 4.092285 22 H 4.434857 3.897696 4.284944 3.937326 5.091773 23 H 4.435044 4.284981 3.896709 3.937870 4.447437 6 7 8 9 10 6 H 0.000000 7 O 2.072105 0.000000 8 O 2.072093 2.295870 0.000000 9 H 3.850559 3.241901 2.081996 0.000000 10 C 4.878422 3.028376 3.928877 3.704372 0.000000 11 H 5.193634 3.184637 4.622419 4.479326 1.089074 12 C 4.879973 3.930293 3.030038 2.528070 2.729050 13 H 5.195327 4.623787 3.186453 2.631129 3.811688 14 C 4.506788 3.083216 3.617104 4.060810 1.515171 15 H 3.809811 2.507971 3.424023 4.335998 2.145662 16 C 4.506972 3.617324 3.083424 3.507263 2.558960 17 H 3.809470 3.423691 2.507342 3.525550 3.325898 18 C 5.723376 3.987172 4.373832 3.488756 1.386675 19 H 6.499218 4.655763 5.233649 4.091566 2.151642 20 C 5.723716 4.374040 3.987612 2.896088 2.400884 21 H 6.499765 5.234014 4.656398 3.170331 3.379469 22 H 5.474933 4.672122 4.072591 4.447249 3.278801 23 H 5.475209 4.072474 4.672153 5.090669 2.124747 11 12 13 14 15 11 H 0.000000 12 C 3.811814 0.000000 13 H 4.889385 1.089066 0.000000 14 C 2.214504 2.558824 3.538715 0.000000 15 H 2.487419 3.326473 4.214644 1.095535 0.000000 16 C 3.538758 1.515068 2.214548 1.558178 2.210979 17 H 4.214078 2.145582 2.487471 2.211022 2.367059 18 C 2.140864 2.400993 3.386226 2.516876 3.382532 19 H 2.468963 3.379562 4.273645 3.490390 4.285604 20 C 3.386152 1.386534 2.140827 2.920208 3.843658 21 H 4.273623 2.151440 2.468792 4.007482 4.925201 22 H 4.218464 2.124803 2.574276 2.183148 2.908904 23 H 2.574023 3.277820 4.217816 1.098879 1.748745 16 17 18 19 20 16 C 0.000000 17 H 1.095561 0.000000 18 C 2.920516 3.843459 0.000000 19 H 4.007781 4.924950 1.088292 0.000000 20 C 2.517002 3.382289 1.407755 2.165185 0.000000 21 H 3.490485 4.285343 2.165166 2.488778 1.088306 22 H 1.098898 1.748709 3.486049 4.524583 2.989371 23 H 2.183154 2.909678 2.988248 3.844129 3.484759 21 22 23 21 H 0.000000 22 H 3.845271 0.000000 23 H 4.523209 2.283818 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 -2.404329 -0.000640 0.418536 2 6 0 -0.758695 -0.693805 -0.971655 3 6 0 -0.758365 0.695412 -0.970154 4 1 0 -2.200605 -0.001689 1.498141 5 1 0 -0.506825 1.345939 -1.791199 6 1 0 -3.487674 -0.000670 0.239710 7 8 0 -1.816005 1.147873 -0.184543 8 8 0 -1.815721 -1.147996 -0.186656 9 1 0 -0.505684 -1.343274 -1.793011 10 6 0 1.193091 1.364477 0.079051 11 1 0 1.087407 2.444712 -0.010433 12 6 0 1.195013 -1.364571 0.077368 13 1 0 1.089857 -2.444671 -0.014243 14 6 0 0.792312 0.777841 1.417325 15 1 0 -0.180962 1.181823 1.716878 16 6 0 0.792634 -0.780336 1.416095 17 1 0 -0.180802 -1.185234 1.713979 18 6 0 2.109289 0.704984 -0.726254 19 1 0 2.648636 1.246318 -1.501136 20 6 0 2.109905 -0.702771 -0.727285 21 1 0 2.649744 -1.242458 -1.502992 22 1 0 1.507586 -1.143591 2.167405 23 1 0 1.507992 1.140227 2.168333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100703 1.0127073 0.9486483 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 650.5285406677 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000652 0.000012 -0.000151 Ang= -0.08 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) = -500.488668925 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 0.000000501 0.000003344 -0.000000635 2 6 0.000056064 -0.000008884 0.000017867 3 6 -0.000049289 0.000001390 -0.000017301 4 1 0.000004138 -0.000000107 0.000002841 5 1 0.000013145 0.000000124 0.000010569 6 1 0.000000092 0.000003881 -0.000000415 7 8 0.000009440 0.000000762 0.000003984 8 8 -0.000012879 0.000002683 -0.000003208 9 1 -0.000012554 -0.000000004 -0.000011775 10 6 0.000032167 -0.000009799 0.000010362 11 1 -0.000008994 -0.000001790 -0.000006947 12 6 -0.000039444 -0.000008850 -0.000009077 13 1 0.000010779 -0.000001928 0.000005200 14 6 -0.000000354 0.000003026 -0.000007533 15 1 -0.000007203 0.000001916 -0.000001850 16 6 0.000001260 0.000002291 0.000015204 17 1 0.000003099 -0.000000316 -0.000008485 18 6 -0.000028068 0.000002805 0.000006864 19 1 -0.000001607 0.000000710 -0.000001652 20 6 0.000030565 0.000006082 -0.000006417 21 1 0.000000917 0.000001261 0.000001087 22 1 -0.000001453 0.000001021 -0.000000548 23 1 -0.000000323 0.000000382 0.000001866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056064 RMS 0.000013591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018734 RMS 0.000003663 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 --- -0.03902 0.00088 0.00116 0.00218 0.00464 Eigenvalues --- 0.00513 0.01369 0.01412 0.01472 0.01492 Eigenvalues --- 0.01791 0.01984 0.02296 0.02351 0.02519 Eigenvalues --- 0.02900 0.03112 0.03310 0.03329 0.03729 Eigenvalues --- 0.04109 0.04285 0.04726 0.04991 0.05274 Eigenvalues --- 0.05288 0.05447 0.05457 0.06146 0.06462 Eigenvalues --- 0.08225 0.08329 0.08878 0.09346 0.11185 Eigenvalues --- 0.11771 0.12152 0.12715 0.15480 0.16202 Eigenvalues --- 0.16906 0.18909 0.23043 0.23906 0.25519 Eigenvalues --- 0.26021 0.27569 0.28224 0.29804 0.30385 Eigenvalues --- 0.30980 0.32067 0.33292 0.33992 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40710 0.40981 0.43197 Eigenvectors required to have negative eigenvalues: R11 R8 D13 D17 D35 1 -0.56598 -0.56446 0.17133 -0.17103 -0.14934 D23 R5 D19 D18 D64 1 0.14899 0.13131 0.11576 -0.11559 0.10630 RFO step: Lambda0=3.370605878D-10 Lambda=-1.42482589D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036976 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07616 0.00000 0.00000 0.00001 0.00001 2.07618 R2 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R3 2.69172 0.00000 0.00000 0.00006 0.00006 2.69179 R4 2.69188 0.00000 0.00000 -0.00010 -0.00010 2.69178 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.63196 0.00001 0.00000 0.00024 0.00024 2.63220 R7 2.03569 0.00001 0.00000 0.00005 0.00005 2.03575 R8 4.37803 -0.00001 0.00000 -0.00221 -0.00221 4.37582 R9 2.03580 0.00000 0.00000 -0.00005 -0.00005 2.03575 R10 2.63243 -0.00001 0.00000 -0.00024 -0.00024 2.63219 R11 4.37367 0.00000 0.00000 0.00229 0.00229 4.37596 R12 4.44287 -0.00001 0.00000 -0.00150 -0.00150 4.44137 R13 4.44265 0.00000 0.00000 -0.00111 -0.00111 4.44155 R14 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R15 2.86326 -0.00001 0.00000 -0.00009 -0.00009 2.86316 R16 2.62044 -0.00002 0.00000 -0.00014 -0.00014 2.62030 R17 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R18 2.86306 0.00001 0.00000 0.00010 0.00010 2.86317 R19 2.62017 0.00002 0.00000 0.00013 0.00013 2.62030 R20 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R21 2.94453 0.00000 0.00000 0.00000 0.00000 2.94453 R22 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R23 2.07031 0.00000 0.00000 -0.00002 -0.00002 2.07029 R24 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R25 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R26 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R27 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 A1 1.92090 0.00000 0.00000 0.00001 0.00001 1.92091 A2 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A3 1.91781 0.00000 0.00000 0.00007 0.00007 1.91789 A4 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A5 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A6 1.87434 0.00000 0.00000 -0.00001 -0.00001 1.87433 A7 1.90252 -0.00001 0.00000 -0.00024 -0.00024 1.90228 A8 2.21889 0.00000 0.00000 -0.00037 -0.00037 2.21852 A9 1.86381 0.00000 0.00000 0.00049 0.00049 1.86430 A10 1.99477 0.00000 0.00000 -0.00024 -0.00024 1.99452 A11 1.86542 0.00000 0.00000 0.00011 0.00011 1.86553 A12 1.54341 0.00000 0.00000 0.00076 0.00076 1.54417 A13 2.21816 0.00000 0.00000 0.00038 0.00038 2.21854 A14 1.90206 0.00001 0.00000 0.00022 0.00022 1.90228 A15 1.86479 0.00000 0.00000 -0.00050 -0.00050 1.86429 A16 1.99430 0.00000 0.00000 0.00023 0.00023 1.99453 A17 1.54486 0.00000 0.00000 -0.00071 -0.00070 1.54415 A18 1.86566 0.00000 0.00000 -0.00011 -0.00011 1.86555 A19 1.82372 0.00000 0.00000 0.00010 0.00010 1.82381 A20 1.82348 0.00000 0.00000 0.00039 0.00039 1.82387 A21 1.05509 0.00000 0.00000 0.00035 0.00035 1.05544 A22 1.86552 0.00000 0.00000 -0.00006 -0.00006 1.86546 A23 1.86543 0.00000 0.00000 0.00002 0.00002 1.86546 A24 1.73926 0.00000 0.00000 0.00002 0.00002 1.73928 A25 1.63629 0.00000 0.00000 -0.00056 -0.00056 1.63573 A26 1.72778 0.00000 0.00000 -0.00044 -0.00044 1.72734 A27 2.01633 0.00000 0.00000 0.00010 0.00010 2.01643 A28 2.08074 0.00000 0.00000 0.00007 0.00007 2.08081 A29 2.09852 0.00000 0.00000 0.00026 0.00026 2.09879 A30 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A31 1.63532 0.00000 0.00000 0.00047 0.00047 1.63580 A32 1.72690 0.00000 0.00000 0.00046 0.00046 1.72736 A33 2.01654 0.00000 0.00000 -0.00011 -0.00011 2.01643 A34 2.08090 0.00000 0.00000 -0.00008 -0.00008 2.08082 A35 2.09899 0.00000 0.00000 -0.00023 -0.00023 2.09876 A36 1.91105 0.00000 0.00000 -0.00006 -0.00006 1.91099 A37 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96751 A38 1.87936 0.00000 0.00000 0.00012 0.00012 1.87948 A39 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A40 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A41 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A42 2.15568 0.00000 0.00000 0.00011 0.00011 2.15578 A43 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A44 1.91104 0.00000 0.00000 -0.00002 -0.00002 1.91102 A45 1.87953 0.00000 0.00000 -0.00008 -0.00008 1.87945 A46 1.94892 0.00000 0.00000 -0.00001 -0.00001 1.94892 A47 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A48 1.84421 0.00000 0.00000 0.00007 0.00007 1.84427 A49 2.15598 0.00000 0.00000 -0.00029 -0.00029 2.15569 A50 2.09946 0.00000 0.00000 -0.00007 -0.00007 2.09938 A51 2.06725 0.00001 0.00000 0.00017 0.00017 2.06741 A52 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 A53 2.06757 -0.00001 0.00000 -0.00016 -0.00016 2.06741 A54 2.09931 0.00001 0.00000 0.00007 0.00007 2.09939 A55 2.09051 0.00000 0.00000 0.00002 0.00002 2.09054 D1 -2.59491 0.00000 0.00000 0.00032 0.00032 -2.59459 D2 2.59472 0.00000 0.00000 -0.00013 -0.00013 2.59459 D3 -0.48260 0.00000 0.00000 0.00021 0.00021 -0.48239 D4 -1.57616 0.00000 0.00000 -0.00024 -0.00024 -1.57640 D5 1.57621 0.00000 0.00000 0.00019 0.00019 1.57640 D6 0.48265 0.00000 0.00000 -0.00025 -0.00025 0.48239 D7 1.92757 0.00000 0.00000 -0.00017 -0.00017 1.92740 D8 -2.24049 0.00000 0.00000 -0.00024 -0.00024 -2.24073 D9 -0.15798 0.00000 0.00000 -0.00021 -0.00021 -0.15820 D10 -1.92803 0.00000 0.00000 0.00063 0.00063 -1.92740 D11 2.24020 0.00000 0.00000 0.00053 0.00053 2.24073 D12 0.15762 0.00000 0.00000 0.00058 0.00058 0.15820 D13 -2.50680 0.00000 0.00000 -0.00087 -0.00087 -2.50766 D14 -0.00060 0.00001 0.00000 0.00060 0.00060 0.00000 D15 2.00941 0.00000 0.00000 0.00031 0.00031 2.00972 D16 0.00235 -0.00001 0.00000 -0.00238 -0.00238 -0.00002 D17 2.50855 0.00000 0.00000 -0.00091 -0.00091 2.50764 D18 -1.76463 -0.00001 0.00000 -0.00120 -0.00120 -1.76582 D19 1.76694 -0.00001 0.00000 -0.00113 -0.00113 1.76581 D20 -2.01005 0.00000 0.00000 0.00034 0.00034 -2.00971 D21 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00001 D22 -0.09808 -0.00001 0.00000 -0.00072 -0.00072 -0.09880 D23 -2.69629 0.00000 0.00000 0.00062 0.00062 -2.69567 D24 1.91033 0.00000 0.00000 -0.00021 -0.00021 1.91012 D25 -3.11362 0.00000 0.00000 -0.00016 -0.00016 -3.11378 D26 1.13288 0.00000 0.00000 -0.00015 -0.00015 1.13273 D27 -0.98642 0.00000 0.00000 -0.00010 -0.00010 -0.98652 D28 1.13531 0.00000 0.00000 -0.00017 -0.00017 1.13514 D29 -0.90138 0.00000 0.00000 -0.00017 -0.00017 -0.90154 D30 -3.02068 0.00000 0.00000 -0.00011 -0.00011 -3.02079 D31 -0.87087 0.00000 0.00000 -0.00017 -0.00017 -0.87104 D32 -2.90755 0.00000 0.00000 -0.00017 -0.00017 -2.90772 D33 1.25633 0.00000 0.00000 -0.00011 -0.00011 1.25621 D34 0.09904 -0.00001 0.00000 -0.00023 -0.00023 0.09881 D35 2.69461 0.00000 0.00000 0.00109 0.00109 2.69569 D36 -1.91040 0.00000 0.00000 0.00030 0.00030 -1.91010 D37 3.11392 0.00000 0.00000 -0.00017 -0.00017 3.11375 D38 -1.13258 0.00000 0.00000 -0.00018 -0.00018 -1.13276 D39 0.98661 0.00000 0.00000 -0.00012 -0.00012 0.98650 D40 0.87122 0.00000 0.00000 -0.00021 -0.00021 0.87101 D41 2.90791 0.00000 0.00000 -0.00023 -0.00023 2.90768 D42 -1.25608 0.00000 0.00000 -0.00016 -0.00016 -1.25624 D43 -1.13496 0.00000 0.00000 -0.00021 -0.00021 -1.13517 D44 0.90173 0.00000 0.00000 -0.00023 -0.00023 0.90150 D45 3.02092 0.00000 0.00000 -0.00016 -0.00016 3.02076 D46 -1.26665 0.00000 0.00000 -0.00111 -0.00111 -1.26776 D47 0.45503 0.00000 0.00000 -0.00065 -0.00065 0.45438 D48 1.26775 0.00000 0.00000 -0.00016 -0.00016 1.26759 D49 -0.45432 0.00000 0.00000 -0.00013 -0.00013 -0.45445 D50 -0.95886 0.00000 0.00000 0.00029 0.00029 -0.95857 D51 1.22198 0.00000 0.00000 0.00026 0.00026 1.22224 D52 -2.95606 0.00000 0.00000 0.00031 0.00031 -2.95575 D53 0.83121 0.00000 0.00000 0.00004 0.00004 0.83126 D54 3.01206 0.00000 0.00000 0.00001 0.00001 3.01207 D55 -1.16598 0.00000 0.00000 0.00006 0.00006 -1.16592 D56 -2.75104 0.00000 0.00000 0.00110 0.00110 -2.74994 D57 -0.57019 0.00000 0.00000 0.00106 0.00106 -0.56913 D58 1.53495 0.00000 0.00000 0.00112 0.00112 1.53607 D59 1.75955 0.00000 0.00000 0.00045 0.00045 1.76000 D60 -1.13893 0.00000 0.00000 0.00014 0.00014 -1.13880 D61 -0.09820 0.00000 0.00000 0.00068 0.00068 -0.09751 D62 -2.99668 0.00000 0.00000 0.00037 0.00037 -2.99631 D63 -2.78307 0.00000 0.00000 -0.00042 -0.00042 -2.78348 D64 0.60164 0.00000 0.00000 -0.00073 -0.00074 0.60090 D65 -1.22236 0.00000 0.00000 0.00021 0.00021 -1.22215 D66 0.95848 0.00000 0.00000 0.00021 0.00021 0.95868 D67 2.95563 0.00000 0.00000 0.00023 0.00023 2.95586 D68 -3.01194 0.00000 0.00000 -0.00003 -0.00003 -3.01197 D69 -0.83111 0.00000 0.00000 -0.00003 -0.00003 -0.83114 D70 1.16605 0.00000 0.00000 -0.00001 -0.00001 1.16604 D71 0.56829 0.00000 0.00000 0.00100 0.00100 0.56928 D72 2.74913 0.00000 0.00000 0.00099 0.00099 2.75012 D73 -1.53690 0.00000 0.00000 0.00101 0.00101 -1.53589 D74 1.13872 0.00000 0.00000 0.00012 0.00012 1.13884 D75 -1.76036 0.00000 0.00000 0.00042 0.00042 -1.75995 D76 2.99592 0.00000 0.00000 0.00041 0.00041 2.99633 D77 0.09684 0.00000 0.00000 0.00070 0.00070 0.09754 D78 -0.60028 0.00000 0.00000 -0.00066 -0.00066 -0.60094 D79 2.78382 0.00000 0.00000 -0.00037 -0.00037 2.78345 D80 1.77021 0.00000 0.00000 0.00110 0.00110 1.77131 D81 -0.42140 0.00000 0.00000 0.00117 0.00117 -0.42023 D82 -2.49334 0.00000 0.00000 0.00119 0.00119 -2.49215 D83 0.00103 0.00000 0.00000 -0.00113 -0.00113 -0.00010 D84 -2.15900 0.00000 0.00000 -0.00111 -0.00111 -2.16011 D85 2.09027 0.00000 0.00000 -0.00120 -0.00120 2.08907 D86 2.16109 0.00000 0.00000 -0.00121 -0.00121 2.15988 D87 0.00106 0.00000 0.00000 -0.00120 -0.00120 -0.00013 D88 -2.03286 0.00000 0.00000 -0.00128 -0.00128 -2.03414 D89 -2.08804 0.00000 0.00000 -0.00125 -0.00125 -2.08930 D90 2.03511 0.00000 0.00000 -0.00124 -0.00124 2.03387 D91 0.00119 0.00000 0.00000 -0.00133 -0.00133 -0.00013 D92 -1.77175 0.00000 0.00000 0.00058 0.00058 -1.77117 D93 0.41980 0.00000 0.00000 0.00060 0.00060 0.42040 D94 2.49166 0.00000 0.00000 0.00066 0.00066 2.49231 D95 -0.00059 0.00001 0.00000 0.00058 0.00058 -0.00001 D96 2.89975 0.00000 0.00000 0.00030 0.00030 2.90005 D97 -2.90034 0.00000 0.00000 0.00028 0.00028 -2.90007 D98 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001475 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-7.107246D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,6) 1.098 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,8) 1.4245 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3928 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0772 -DE/DX = 0.0 ! ! R8 R(2,12) 2.3168 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,7) 1.393 -DE/DX = 0.0 ! ! R11 R(3,10) 2.3144 -DE/DX = 0.0 ! ! R12 R(4,15) 2.3511 -DE/DX = 0.0 ! ! R13 R(4,17) 2.351 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R15 R(10,14) 1.5152 -DE/DX = 0.0 ! ! R16 R(10,18) 1.3867 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R18 R(12,16) 1.5151 -DE/DX = 0.0 ! ! R19 R(12,20) 1.3865 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0955 -DE/DX = 0.0 ! ! R21 R(14,16) 1.5582 -DE/DX = 0.0 ! ! R22 R(14,23) 1.0989 -DE/DX = 0.0 ! ! R23 R(16,17) 1.0956 -DE/DX = 0.0 ! ! R24 R(16,22) 1.0989 -DE/DX = 0.0 ! ! R25 R(18,19) 1.0883 -DE/DX = 0.0 ! ! R26 R(18,20) 1.4078 -DE/DX = 0.0 ! ! R27 R(20,21) 1.0883 -DE/DX = 0.0 ! ! A1 A(4,1,6) 110.0593 -DE/DX = 0.0 ! ! A2 A(4,1,7) 109.8909 -DE/DX = 0.0 ! ! A3 A(4,1,8) 109.8826 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.7907 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.784 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.3917 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.0066 -DE/DX = 0.0 ! ! A8 A(3,2,9) 127.133 -DE/DX = 0.0 ! ! A9 A(3,2,12) 106.7885 -DE/DX = 0.0 ! ! A10 A(8,2,9) 114.2917 -DE/DX = 0.0 ! ! A11 A(8,2,12) 106.8809 -DE/DX = 0.0 ! ! A12 A(9,2,12) 88.4311 -DE/DX = 0.0 ! ! A13 A(2,3,5) 127.091 -DE/DX = 0.0 ! ! A14 A(2,3,7) 108.9798 -DE/DX = 0.0 ! ! A15 A(2,3,10) 106.8443 -DE/DX = 0.0 ! ! A16 A(5,3,7) 114.2649 -DE/DX = 0.0 ! ! A17 A(5,3,10) 88.5138 -DE/DX = 0.0 ! ! A18 A(7,3,10) 106.8944 -DE/DX = 0.0 ! ! A19 A(1,4,15) 104.4913 -DE/DX = 0.0 ! ! A20 A(1,4,17) 104.478 -DE/DX = 0.0 ! ! A21 A(15,4,17) 60.4522 -DE/DX = 0.0 ! ! A22 A(1,7,3) 106.8863 -DE/DX = 0.0 ! ! A23 A(1,8,2) 106.8814 -DE/DX = 0.0 ! ! A24 A(3,10,11) 99.6523 -DE/DX = 0.0 ! ! A25 A(3,10,14) 93.7528 -DE/DX = 0.0 ! ! A26 A(3,10,18) 98.9944 -DE/DX = 0.0 ! ! A27 A(11,10,14) 115.527 -DE/DX = 0.0 ! ! A28 A(11,10,18) 119.2179 -DE/DX = 0.0 ! ! A29 A(14,10,18) 120.2366 -DE/DX = 0.0 ! ! A30 A(2,12,13) 99.6501 -DE/DX = 0.0 ! ! A31 A(2,12,16) 93.6972 -DE/DX = 0.0 ! ! A32 A(2,12,20) 98.9442 -DE/DX = 0.0 ! ! A33 A(13,12,16) 115.5391 -DE/DX = 0.0 ! ! A34 A(13,12,20) 119.2269 -DE/DX = 0.0 ! ! A35 A(16,12,20) 120.2633 -DE/DX = 0.0 ! ! A36 A(10,14,15) 109.4952 -DE/DX = 0.0 ! ! A37 A(10,14,16) 112.7321 -DE/DX = 0.0 ! ! A38 A(10,14,23) 107.6792 -DE/DX = 0.0 ! ! A39 A(15,14,16) 111.6633 -DE/DX = 0.0 ! ! A40 A(15,14,23) 105.6715 -DE/DX = 0.0 ! ! A41 A(16,14,23) 109.2798 -DE/DX = 0.0 ! ! A42 A(4,15,14) 123.5111 -DE/DX = 0.0 ! ! A43 A(12,16,14) 112.7287 -DE/DX = 0.0 ! ! A44 A(12,16,17) 109.4945 -DE/DX = 0.0 ! ! A45 A(12,16,22) 107.6894 -DE/DX = 0.0 ! ! A46 A(14,16,17) 111.6652 -DE/DX = 0.0 ! ! A47 A(14,16,22) 109.2784 -DE/DX = 0.0 ! ! A48 A(17,16,22) 105.6653 -DE/DX = 0.0 ! ! A49 A(4,17,16) 123.5284 -DE/DX = 0.0 ! ! A50 A(10,18,19) 120.29 -DE/DX = 0.0 ! ! A51 A(10,18,20) 118.4445 -DE/DX = 0.0 ! ! A52 A(19,18,20) 119.7804 -DE/DX = 0.0 ! ! A53 A(12,20,18) 118.463 -DE/DX = 0.0 ! ! A54 A(12,20,21) 120.2818 -DE/DX = 0.0 ! ! A55 A(18,20,21) 119.7777 -DE/DX = 0.0 ! ! D1 D(6,1,4,15) -148.6772 -DE/DX = 0.0 ! ! D2 D(6,1,4,17) 148.6664 -DE/DX = 0.0 ! ! D3 D(7,1,4,15) -27.6507 -DE/DX = 0.0 ! ! D4 D(7,1,4,17) -90.3072 -DE/DX = 0.0 ! ! D5 D(8,1,4,15) 90.31 -DE/DX = 0.0 ! ! D6 D(8,1,4,17) 27.6536 -DE/DX = 0.0 ! ! D7 D(4,1,7,3) 110.4417 -DE/DX = 0.0 ! ! D8 D(6,1,7,3) -128.3705 -DE/DX = 0.0 ! ! D9 D(8,1,7,3) -9.0519 -DE/DX = 0.0 ! ! D10 D(4,1,8,2) -110.468 -DE/DX = 0.0 ! ! D11 D(6,1,8,2) 128.3538 -DE/DX = 0.0 ! ! D12 D(7,1,8,2) 9.0309 -DE/DX = 0.0 ! ! D13 D(8,2,3,5) -143.629 -DE/DX = 0.0 ! ! D14 D(8,2,3,7) -0.0343 -DE/DX = 0.0 ! ! D15 D(8,2,3,10) 115.1304 -DE/DX = 0.0 ! ! D16 D(9,2,3,5) 0.1349 -DE/DX = 0.0 ! ! D17 D(9,2,3,7) 143.7296 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) -101.1057 -DE/DX = 0.0 ! ! D19 D(12,2,3,5) 101.2379 -DE/DX = 0.0 ! ! D20 D(12,2,3,7) -115.1674 -DE/DX = 0.0 ! ! D21 D(12,2,3,10) -0.0026 -DE/DX = 0.0 ! ! D22 D(3,2,8,1) -5.6196 -DE/DX = 0.0 ! ! D23 D(9,2,8,1) -154.4861 -DE/DX = 0.0 ! ! D24 D(12,2,8,1) 109.4538 -DE/DX = 0.0 ! ! D25 D(3,2,12,13) -178.3974 -DE/DX = 0.0 ! ! D26 D(3,2,12,16) 64.9093 -DE/DX = 0.0 ! ! D27 D(3,2,12,20) -56.5178 -DE/DX = 0.0 ! ! D28 D(8,2,12,13) 65.0482 -DE/DX = 0.0 ! ! D29 D(8,2,12,16) -51.6451 -DE/DX = 0.0 ! ! D30 D(8,2,12,20) -173.0722 -DE/DX = 0.0 ! ! D31 D(9,2,12,13) -49.8973 -DE/DX = 0.0 ! ! D32 D(9,2,12,16) -166.5906 -DE/DX = 0.0 ! ! D33 D(9,2,12,20) 71.9823 -DE/DX = 0.0 ! ! D34 D(2,3,7,1) 5.6744 -DE/DX = 0.0 ! ! D35 D(5,3,7,1) 154.3895 -DE/DX = 0.0 ! ! D36 D(10,3,7,1) -109.458 -DE/DX = 0.0 ! ! D37 D(2,3,10,11) 178.4144 -DE/DX = 0.0 ! ! D38 D(2,3,10,14) -64.892 -DE/DX = 0.0 ! ! D39 D(2,3,10,18) 56.5287 -DE/DX = 0.0 ! ! D40 D(5,3,10,11) 49.9173 -DE/DX = 0.0 ! ! D41 D(5,3,10,14) 166.611 -DE/DX = 0.0 ! ! D42 D(5,3,10,18) -71.9683 -DE/DX = 0.0 ! ! D43 D(7,3,10,11) -65.0282 -DE/DX = 0.0 ! ! D44 D(7,3,10,14) 51.6654 -DE/DX = 0.0 ! ! D45 D(7,3,10,18) 173.0862 -DE/DX = 0.0 ! ! D46 D(1,4,15,14) -72.5737 -DE/DX = 0.0 ! ! D47 D(17,4,15,14) 26.0715 -DE/DX = 0.0 ! ! D48 D(1,4,17,16) 72.6369 -DE/DX = 0.0 ! ! D49 D(15,4,17,16) -26.0309 -DE/DX = 0.0 ! ! D50 D(3,10,14,15) -54.9388 -DE/DX = 0.0 ! ! D51 D(3,10,14,16) 70.0145 -DE/DX = 0.0 ! ! D52 D(3,10,14,23) -169.3697 -DE/DX = 0.0 ! ! D53 D(11,10,14,15) 47.6251 -DE/DX = 0.0 ! ! D54 D(11,10,14,16) 172.5784 -DE/DX = 0.0 ! ! D55 D(11,10,14,23) -66.8058 -DE/DX = 0.0 ! ! D56 D(18,10,14,15) -157.623 -DE/DX = 0.0 ! ! D57 D(18,10,14,16) -32.6697 -DE/DX = 0.0 ! ! D58 D(18,10,14,23) 87.9461 -DE/DX = 0.0 ! ! D59 D(3,10,18,19) 100.8148 -DE/DX = 0.0 ! ! D60 D(3,10,18,20) -65.256 -DE/DX = 0.0 ! ! D61 D(11,10,18,19) -5.6263 -DE/DX = 0.0 ! ! D62 D(11,10,18,20) -171.697 -DE/DX = 0.0 ! ! D63 D(14,10,18,19) -159.4579 -DE/DX = 0.0 ! ! D64 D(14,10,18,20) 34.4714 -DE/DX = 0.0 ! ! D65 D(2,12,16,14) -70.036 -DE/DX = 0.0 ! ! D66 D(2,12,16,17) 54.9167 -DE/DX = 0.0 ! ! D67 D(2,12,16,22) 169.3453 -DE/DX = 0.0 ! ! D68 D(13,12,16,14) -172.5716 -DE/DX = 0.0 ! ! D69 D(13,12,16,17) -47.6189 -DE/DX = 0.0 ! ! D70 D(13,12,16,22) 66.8097 -DE/DX = 0.0 ! ! D71 D(20,12,16,14) 32.5605 -DE/DX = 0.0 ! ! D72 D(20,12,16,17) 157.5133 -DE/DX = 0.0 ! ! D73 D(20,12,16,22) -88.0581 -DE/DX = 0.0 ! ! D74 D(2,12,20,18) 65.2439 -DE/DX = 0.0 ! ! D75 D(2,12,20,21) -100.8613 -DE/DX = 0.0 ! ! D76 D(13,12,20,18) 171.6537 -DE/DX = 0.0 ! ! D77 D(13,12,20,21) 5.5485 -DE/DX = 0.0 ! ! D78 D(16,12,20,18) -34.3935 -DE/DX = 0.0 ! ! D79 D(16,12,20,21) 159.5013 -DE/DX = 0.0 ! ! D80 D(10,14,15,4) 101.4256 -DE/DX = 0.0 ! ! D81 D(16,14,15,4) -24.1445 -DE/DX = 0.0 ! ! D82 D(23,14,15,4) -142.858 -DE/DX = 0.0 ! ! D83 D(10,14,16,12) 0.0588 -DE/DX = 0.0 ! ! D84 D(10,14,16,17) -123.7015 -DE/DX = 0.0 ! ! D85 D(10,14,16,22) 119.7634 -DE/DX = 0.0 ! ! D86 D(15,14,16,12) 123.8213 -DE/DX = 0.0 ! ! D87 D(15,14,16,17) 0.0609 -DE/DX = 0.0 ! ! D88 D(15,14,16,22) -116.4742 -DE/DX = 0.0 ! ! D89 D(23,14,16,12) -119.6362 -DE/DX = 0.0 ! ! D90 D(23,14,16,17) 116.6035 -DE/DX = 0.0 ! ! D91 D(23,14,16,22) 0.0684 -DE/DX = 0.0 ! ! D92 D(12,16,17,4) -101.5139 -DE/DX = 0.0 ! ! D93 D(14,16,17,4) 24.0527 -DE/DX = 0.0 ! ! D94 D(22,16,17,4) 142.7615 -DE/DX = 0.0 ! ! D95 D(10,18,20,12) -0.0337 -DE/DX = 0.0 ! ! D96 D(10,18,20,21) 166.1434 -DE/DX = 0.0 ! ! D97 D(19,18,20,12) -166.1773 -DE/DX = 0.0 ! ! D98 D(19,18,20,21) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431701 -0.000129 0.334820 2 6 0 -0.740068 -0.694231 -0.998530 3 6 0 -0.739616 0.694986 -0.997776 4 1 0 -2.264614 -0.000608 1.420699 5 1 0 -0.460366 1.345036 -1.810195 6 1 0 -3.508377 -0.000144 0.119449 7 8 0 -1.823171 1.147990 -0.248638 8 8 0 -1.823101 -1.147880 -0.249490 9 1 0 -0.459498 -1.344178 -1.810503 10 6 0 1.175314 1.364420 0.116478 11 1 0 1.072852 2.444617 0.022882 12 6 0 1.176952 -1.364629 0.116348 13 1 0 1.074821 -2.444767 0.021820 14 6 0 0.729421 0.778561 1.440747 15 1 0 -0.253380 1.182811 1.706986 16 6 0 0.729590 -0.779616 1.440379 17 1 0 -0.253416 -1.184247 1.705384 18 6 0 2.118147 0.704388 -0.657014 19 1 0 2.683465 1.245240 -1.413503 20 6 0 2.118623 -0.703367 -0.657257 21 1 0 2.684325 -1.243537 -1.413964 22 1 0 1.418673 -1.142534 2.215641 23 1 0 1.419331 1.141283 2.215338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263011 0.000000 3 C 2.263216 1.389217 0.000000 4 H 1.098659 2.942451 2.942531 0.000000 5 H 3.208850 2.212610 1.077298 3.937607 0.000000 6 H 1.098005 3.065154 3.065523 1.800054 3.850118 7 O 1.424398 2.264779 1.393022 2.073845 2.081952 8 O 1.424480 1.392773 2.264955 2.073812 3.241524 9 H 3.209121 1.077242 2.212957 3.937548 2.689214 10 C 3.862670 3.024893 2.314446 3.923952 2.527428 11 H 4.284388 3.765943 2.718086 4.367115 2.630591 12 C 3.864190 2.316754 3.025974 3.925081 3.706030 13 H 4.286014 2.720168 3.766936 4.368364 4.480590 14 C 3.438332 3.206024 2.848061 3.093825 3.507865 15 H 2.833243 3.328658 2.791081 2.351064 3.526999 16 C 3.438549 2.848765 3.205872 3.093946 4.061573 17 H 2.832933 2.790716 3.327909 2.350951 4.335828 18 C 4.709692 3.200338 2.878024 4.901276 2.896375 19 H 5.547297 3.956556 3.491861 5.836808 3.170331 20 C 4.710011 2.879004 3.200137 4.901483 3.489471 21 H 5.547795 3.492964 3.956572 5.837139 4.092285 22 H 4.434857 3.897696 4.284944 3.937326 5.091773 23 H 4.435044 4.284981 3.896709 3.937870 4.447437 6 7 8 9 10 6 H 0.000000 7 O 2.072105 0.000000 8 O 2.072093 2.295870 0.000000 9 H 3.850559 3.241901 2.081996 0.000000 10 C 4.878422 3.028376 3.928877 3.704372 0.000000 11 H 5.193634 3.184637 4.622419 4.479326 1.089074 12 C 4.879973 3.930293 3.030038 2.528070 2.729050 13 H 5.195327 4.623787 3.186453 2.631129 3.811688 14 C 4.506788 3.083216 3.617104 4.060810 1.515171 15 H 3.809811 2.507971 3.424023 4.335998 2.145662 16 C 4.506972 3.617324 3.083424 3.507263 2.558960 17 H 3.809470 3.423691 2.507342 3.525550 3.325898 18 C 5.723376 3.987172 4.373832 3.488756 1.386675 19 H 6.499218 4.655763 5.233649 4.091566 2.151642 20 C 5.723716 4.374040 3.987612 2.896088 2.400884 21 H 6.499765 5.234014 4.656398 3.170331 3.379469 22 H 5.474933 4.672122 4.072591 4.447249 3.278801 23 H 5.475209 4.072474 4.672153 5.090669 2.124747 11 12 13 14 15 11 H 0.000000 12 C 3.811814 0.000000 13 H 4.889385 1.089066 0.000000 14 C 2.214504 2.558824 3.538715 0.000000 15 H 2.487419 3.326473 4.214644 1.095535 0.000000 16 C 3.538758 1.515068 2.214548 1.558178 2.210979 17 H 4.214078 2.145582 2.487471 2.211022 2.367059 18 C 2.140864 2.400993 3.386226 2.516876 3.382532 19 H 2.468963 3.379562 4.273645 3.490390 4.285604 20 C 3.386152 1.386534 2.140827 2.920208 3.843658 21 H 4.273623 2.151440 2.468792 4.007482 4.925201 22 H 4.218464 2.124803 2.574276 2.183148 2.908904 23 H 2.574023 3.277820 4.217816 1.098879 1.748745 16 17 18 19 20 16 C 0.000000 17 H 1.095561 0.000000 18 C 2.920516 3.843459 0.000000 19 H 4.007781 4.924950 1.088292 0.000000 20 C 2.517002 3.382289 1.407755 2.165185 0.000000 21 H 3.490485 4.285343 2.165166 2.488778 1.088306 22 H 1.098898 1.748709 3.486049 4.524583 2.989371 23 H 2.183154 2.909678 2.988248 3.844129 3.484759 21 22 23 21 H 0.000000 22 H 3.845271 0.000000 23 H 4.523209 2.283818 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 -2.404329 -0.000640 0.418536 2 6 0 -0.758695 -0.693805 -0.971655 3 6 0 -0.758365 0.695412 -0.970154 4 1 0 -2.200605 -0.001689 1.498141 5 1 0 -0.506825 1.345939 -1.791199 6 1 0 -3.487674 -0.000670 0.239710 7 8 0 -1.816005 1.147873 -0.184543 8 8 0 -1.815721 -1.147996 -0.186656 9 1 0 -0.505684 -1.343274 -1.793011 10 6 0 1.193091 1.364477 0.079051 11 1 0 1.087407 2.444712 -0.010433 12 6 0 1.195013 -1.364571 0.077368 13 1 0 1.089857 -2.444671 -0.014243 14 6 0 0.792312 0.777841 1.417325 15 1 0 -0.180962 1.181823 1.716878 16 6 0 0.792634 -0.780336 1.416095 17 1 0 -0.180802 -1.185234 1.713979 18 6 0 2.109289 0.704984 -0.726254 19 1 0 2.648636 1.246318 -1.501136 20 6 0 2.109905 -0.702771 -0.727285 21 1 0 2.649744 -1.242458 -1.502992 22 1 0 1.507586 -1.143591 2.167405 23 1 0 1.507992 1.140227 2.168333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100703 1.0127073 0.9486483 ********************************************************************** 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 -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37327 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22884 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54652 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84204 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91382 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02721 1.09206 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20406 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42712 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79420 1.86000 1.87776 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16027 2.23008 2.25487 Alpha virt. eigenvalues -- 2.26205 2.27984 2.29195 2.30956 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54539 2.59889 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13118 4.00625 4.10573 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36205 4.37019 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669038 -0.058167 -0.058184 0.360635 0.005646 0.366209 2 C -0.058167 4.923580 0.490225 0.004893 -0.042174 0.003978 3 C -0.058184 0.490225 4.923845 0.004880 0.381030 0.003986 4 H 0.360635 0.004893 0.004880 0.665470 -0.000394 -0.072757 5 H 0.005646 -0.042174 0.381030 -0.000394 0.540792 0.000082 6 H 0.366209 0.003978 0.003986 -0.072757 0.000082 0.618361 7 O 0.255711 -0.039169 0.230576 -0.050926 -0.036740 -0.035488 8 O 0.255600 0.230709 -0.039174 -0.050922 0.002500 -0.035477 9 H 0.005651 0.381023 -0.042184 -0.000393 -0.000191 0.000081 10 C 0.000260 -0.006332 0.109793 0.000715 -0.018686 -0.000074 11 H -0.000038 0.001104 -0.008922 0.000009 -0.000384 0.000000 12 C 0.000262 0.109527 -0.006315 0.000712 0.001042 -0.000074 13 H -0.000038 -0.008885 0.001096 0.000009 -0.000033 0.000000 14 C -0.000444 -0.014441 -0.004166 0.000519 0.000466 0.000065 15 H -0.000290 0.000554 -0.010483 -0.001797 0.000522 0.000258 16 C -0.000447 -0.004074 -0.014396 0.000525 0.000285 0.000065 17 H -0.000292 -0.010527 0.000553 -0.001805 -0.000050 0.000259 18 C -0.000127 -0.022864 -0.017010 -0.000062 -0.004218 0.000006 19 H 0.000000 -0.000075 0.000629 0.000000 0.000299 0.000000 20 C -0.000126 -0.016786 -0.022807 -0.000061 0.002103 0.000006 21 H 0.000000 0.000633 -0.000073 0.000000 0.000020 0.000000 22 H -0.000014 0.002061 0.000341 0.000088 0.000003 -0.000002 23 H -0.000014 0.000341 0.002067 0.000088 -0.000059 -0.000002 7 8 9 10 11 12 1 C 0.255711 0.255600 0.005651 0.000260 -0.000038 0.000262 2 C -0.039169 0.230709 0.381023 -0.006332 0.001104 0.109527 3 C 0.230576 -0.039174 -0.042184 0.109793 -0.008922 -0.006315 4 H -0.050926 -0.050922 -0.000393 0.000715 0.000009 0.000712 5 H -0.036740 0.002500 -0.000191 -0.018686 -0.000384 0.001042 6 H -0.035488 -0.035477 0.000081 -0.000074 0.000000 -0.000074 7 O 8.190679 -0.042482 0.002501 -0.010808 0.000524 -0.000387 8 O -0.042482 8.190459 -0.036727 -0.000390 -0.000011 -0.010786 9 H 0.002501 -0.036727 0.540621 0.001040 -0.000034 -0.018577 10 C -0.010808 -0.000390 0.001040 4.999423 0.361909 -0.022709 11 H 0.000524 -0.000011 -0.000034 0.361909 0.613637 0.000138 12 C -0.000387 -0.010786 -0.018577 -0.022709 0.000138 4.999120 13 H -0.000011 0.000523 -0.000376 0.000136 -0.000004 0.361917 14 C -0.004490 0.000324 0.000286 0.374442 -0.051193 -0.033031 15 H 0.013061 0.000123 -0.000050 -0.033814 -0.000667 0.001393 16 C 0.000317 -0.004502 0.000456 -0.033017 0.005215 0.374517 17 H 0.000124 0.013092 0.000522 0.001384 -0.000156 -0.033808 18 C 0.000583 0.000475 0.002111 0.553228 -0.042418 -0.043973 19 H -0.000014 0.000001 0.000020 -0.052129 -0.007993 0.006076 20 C 0.000473 0.000577 -0.004212 -0.043920 0.007381 0.553602 21 H 0.000001 -0.000014 0.000297 0.006078 -0.000145 -0.052125 22 H -0.000028 0.000029 -0.000059 0.002390 -0.000112 -0.039441 23 H 0.000029 -0.000028 0.000003 -0.039431 -0.000657 0.002378 13 14 15 16 17 18 1 C -0.000038 -0.000444 -0.000290 -0.000447 -0.000292 -0.000127 2 C -0.008885 -0.014441 0.000554 -0.004074 -0.010527 -0.022864 3 C 0.001096 -0.004166 -0.010483 -0.014396 0.000553 -0.017010 4 H 0.000009 0.000519 -0.001797 0.000525 -0.001805 -0.000062 5 H -0.000033 0.000466 0.000522 0.000285 -0.000050 -0.004218 6 H 0.000000 0.000065 0.000258 0.000065 0.000259 0.000006 7 O -0.000011 -0.004490 0.013061 0.000317 0.000124 0.000583 8 O 0.000523 0.000324 0.000123 -0.004502 0.013092 0.000475 9 H -0.000376 0.000286 -0.000050 0.000456 0.000522 0.002111 10 C 0.000136 0.374442 -0.033814 -0.033017 0.001384 0.553228 11 H -0.000004 -0.051193 -0.000667 0.005215 -0.000156 -0.042418 12 C 0.361917 -0.033031 0.001393 0.374517 -0.033808 -0.043973 13 H 0.613632 0.005215 -0.000156 -0.051205 -0.000665 0.007378 14 C 0.005215 5.060596 0.352763 0.333673 -0.027668 -0.023505 15 H -0.000156 0.352763 0.605914 -0.027678 -0.012409 0.003497 16 C -0.051205 0.333673 -0.027678 5.060540 0.352734 -0.031227 17 H -0.000665 -0.027668 -0.012409 0.352734 0.605961 0.001075 18 C 0.007378 -0.023505 0.003497 -0.031227 0.001075 4.906599 19 H -0.000145 0.005697 -0.000199 -0.000155 0.000017 0.367140 20 C -0.042415 -0.031234 0.001072 -0.023534 0.003488 0.509929 21 H -0.007996 -0.000156 0.000017 0.005699 -0.000199 -0.051765 22 H -0.000656 -0.034071 0.004403 0.375833 -0.042583 0.001684 23 H -0.000112 0.375813 -0.042557 -0.034051 0.004407 -0.005874 19 20 21 22 23 1 C 0.000000 -0.000126 0.000000 -0.000014 -0.000014 2 C -0.000075 -0.016786 0.000633 0.002061 0.000341 3 C 0.000629 -0.022807 -0.000073 0.000341 0.002067 4 H 0.000000 -0.000061 0.000000 0.000088 0.000088 5 H 0.000299 0.002103 0.000020 0.000003 -0.000059 6 H 0.000000 0.000006 0.000000 -0.000002 -0.000002 7 O -0.000014 0.000473 0.000001 -0.000028 0.000029 8 O 0.000001 0.000577 -0.000014 0.000029 -0.000028 9 H 0.000020 -0.004212 0.000297 -0.000059 0.000003 10 C -0.052129 -0.043920 0.006078 0.002390 -0.039431 11 H -0.007993 0.007381 -0.000145 -0.000112 -0.000657 12 C 0.006076 0.553602 -0.052125 -0.039441 0.002378 13 H -0.000145 -0.042415 -0.007996 -0.000656 -0.000112 14 C 0.005697 -0.031234 -0.000156 -0.034071 0.375813 15 H -0.000199 0.001072 0.000017 0.004403 -0.042557 16 C -0.000155 -0.023534 0.005699 0.375833 -0.034051 17 H 0.000017 0.003488 -0.000199 -0.042583 0.004407 18 C 0.367140 0.509929 -0.051765 0.001684 -0.005874 19 H 0.624205 -0.051737 -0.007408 -0.000001 -0.000050 20 C -0.051737 4.905889 0.367122 -0.005854 0.001692 21 H -0.007408 0.367122 0.624234 -0.000050 -0.000001 22 H -0.000001 -0.005854 -0.000050 0.602113 -0.012448 23 H -0.000050 0.001692 -0.000001 -0.012448 0.602082 Mulliken charges: 1 1 C 0.199168 2 C 0.074867 3 C 0.074692 4 H 0.140574 5 H 0.168139 6 H 0.150517 7 O -0.474038 8 O -0.473897 9 H 0.168188 10 C -0.149488 11 H 0.122818 12 C -0.149457 13 H 0.122791 14 C -0.285462 15 H 0.146523 16 C -0.285575 17 H 0.146546 18 C -0.110664 19 H 0.115820 20 C -0.110649 21 H 0.115831 22 H 0.146373 23 H 0.146384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490259 2 C 0.243055 3 C 0.242831 7 O -0.474038 8 O -0.473897 10 C -0.026670 12 C -0.026666 14 C 0.007444 16 C 0.007344 18 C 0.005156 20 C 0.005182 Electronic spatial extent (au): = 1462.9149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2916 Y= -0.0009 Z= -0.2506 Tot= 0.3845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0606 YY= -66.2577 ZZ= -61.0978 XY= 0.0029 XZ= -2.5912 YZ= -0.0041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5886 YY= -1.7857 ZZ= 3.3742 XY= 0.0029 XZ= -2.5912 YZ= -0.0041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3382 YYY= 0.0092 ZZZ= -4.5876 XYY= 4.5856 XXY= -0.0145 XXZ= 2.3230 XZZ= -4.2933 YZZ= -0.0051 YYZ= -4.6296 XYZ= 0.0103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4009 YYYY= -454.0226 ZZZZ= -400.8083 XXXY= 0.0341 XXXZ= -25.2342 YYYX= -0.0023 YYYZ= -0.0030 ZZZX= 1.4153 ZZZY= 0.0211 XXYY= -270.3171 XXZZ= -230.4645 YYZZ= -137.0174 XXYZ= -0.0211 YYXZ= -2.4747 ZZXY= -0.0056 N-N= 6.505285406677D+02 E-N=-2.466025693905D+03 KE= 4.958566884038D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RB3LYP|6-31G(d)|C9H12O2|DR1615|28-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-2.4317008243 ,-0.0001294336,0.3348196625|C,-0.7400683129,-0.6942311647,-0.998529751 |C,-0.7396164246,0.6949856434,-0.997775869|H,-2.2646144436,-0.00060768 47,1.4206985225|H,-0.4603659341,1.345035821,-1.8101954974|H,-3.5083769 14,-0.0001436154,0.1194491024|O,-1.8231705475,1.1479897284,-0.24863832 82|O,-1.8231009342,-1.1478796167,-0.2494898505|H,-0.4594983882,-1.3441 781243,-1.810502527|C,1.1753135401,1.3644204195,0.1164775771|H,1.07285 18657,2.4446169636,0.022881598|C,1.1769515604,-1.364628858,0.116347732 7|H,1.0748213495,-2.4447671592,0.0218199329|C,0.7294206734,0.778561192 6,1.4407473484|H,-0.2533800812,1.182810564,1.7069856384|C,0.7295903784 ,-0.7796163151,1.440378672|H,-0.2534156372,-1.1842474949,1.7053837763| C,2.1181471229,0.7043881428,-0.6570139867|H,2.683465105,1.245240201,-1 .4135025905|C,2.1186226738,-0.70336708,-0.657256564|H,2.68432542,-1.24 35372818,-1.4139640301|H,1.418672785,-1.1425343159,2.2156412411|H,1.41 93309675,1.1412834679,2.2153381903||Version=EM64W-G09RevD.01|State=1-A |HF=-500.4886689|RMSD=3.408e-009|RMSF=1.359e-005|Dipole=-0.1113048,-0. 0004116,-0.102427|Quadrupole=-1.0465797,-1.32759,2.3741697,0.0011261,- 2.0467971,-0.0006817|PG=C01 [X(C9H12O2)]||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 21 minutes 15.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 14:02:46 2017. 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_b3lyp_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4317008243,-0.0001294336,0.3348196625 C,0,-0.7400683129,-0.6942311647,-0.998529751 C,0,-0.7396164246,0.6949856434,-0.997775869 H,0,-2.2646144436,-0.0006076847,1.4206985225 H,0,-0.4603659341,1.345035821,-1.8101954974 H,0,-3.508376914,-0.0001436154,0.1194491024 O,0,-1.8231705475,1.1479897284,-0.2486383282 O,0,-1.8231009342,-1.1478796167,-0.2494898505 H,0,-0.4594983882,-1.3441781243,-1.810502527 C,0,1.1753135401,1.3644204195,0.1164775771 H,0,1.0728518657,2.4446169636,0.022881598 C,0,1.1769515604,-1.364628858,0.1163477327 H,0,1.0748213495,-2.4447671592,0.0218199329 C,0,0.7294206734,0.7785611926,1.4407473484 H,0,-0.2533800812,1.182810564,1.7069856384 C,0,0.7295903784,-0.7796163151,1.440378672 H,0,-0.2534156372,-1.1842474949,1.7053837763 C,0,2.1181471229,0.7043881428,-0.6570139867 H,0,2.683465105,1.245240201,-1.4135025905 C,0,2.1186226738,-0.70336708,-0.657256564 H,0,2.68432542,-1.2435372818,-1.4139640301 H,0,1.418672785,-1.1425343159,2.2156412411 H,0,1.4193309675,1.1412834679,2.2153381903 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4244 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.4245 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.3928 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0772 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.3168 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.393 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.3144 calculate D2E/DX2 analytically ! ! R12 R(4,15) 2.3511 calculate D2E/DX2 analytically ! ! R13 R(4,17) 2.351 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.5152 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.3867 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.5151 calculate D2E/DX2 analytically ! ! R19 R(12,20) 1.3865 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0955 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.5582 calculate D2E/DX2 analytically ! ! R22 R(14,23) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.0956 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.0989 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.0883 calculate D2E/DX2 analytically ! ! R26 R(18,20) 1.4078 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.0883 calculate D2E/DX2 analytically ! ! A1 A(4,1,6) 110.0593 calculate D2E/DX2 analytically ! ! A2 A(4,1,7) 109.8909 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 109.8826 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.7907 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 109.784 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.3917 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.0066 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 127.133 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 106.7885 calculate D2E/DX2 analytically ! ! A10 A(8,2,9) 114.2917 calculate D2E/DX2 analytically ! ! A11 A(8,2,12) 106.8809 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 88.4311 calculate D2E/DX2 analytically ! ! A13 A(2,3,5) 127.091 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 108.9798 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 106.8443 calculate D2E/DX2 analytically ! ! A16 A(5,3,7) 114.2649 calculate D2E/DX2 analytically ! ! A17 A(5,3,10) 88.5138 calculate D2E/DX2 analytically ! ! A18 A(7,3,10) 106.8944 calculate D2E/DX2 analytically ! ! A19 A(1,4,15) 104.4913 calculate D2E/DX2 analytically ! ! A20 A(1,4,17) 104.478 calculate D2E/DX2 analytically ! ! A21 A(15,4,17) 60.4522 calculate D2E/DX2 analytically ! ! A22 A(1,7,3) 106.8863 calculate D2E/DX2 analytically ! ! A23 A(1,8,2) 106.8814 calculate D2E/DX2 analytically ! ! A24 A(3,10,11) 99.6523 calculate D2E/DX2 analytically ! ! A25 A(3,10,14) 93.7528 calculate D2E/DX2 analytically ! ! A26 A(3,10,18) 98.9944 calculate D2E/DX2 analytically ! ! A27 A(11,10,14) 115.527 calculate D2E/DX2 analytically ! ! A28 A(11,10,18) 119.2179 calculate D2E/DX2 analytically ! ! A29 A(14,10,18) 120.2366 calculate D2E/DX2 analytically ! ! A30 A(2,12,13) 99.6501 calculate D2E/DX2 analytically ! ! A31 A(2,12,16) 93.6972 calculate D2E/DX2 analytically ! ! A32 A(2,12,20) 98.9442 calculate D2E/DX2 analytically ! ! A33 A(13,12,16) 115.5391 calculate D2E/DX2 analytically ! ! A34 A(13,12,20) 119.2269 calculate D2E/DX2 analytically ! ! A35 A(16,12,20) 120.2633 calculate D2E/DX2 analytically ! ! A36 A(10,14,15) 109.4952 calculate D2E/DX2 analytically ! ! A37 A(10,14,16) 112.7321 calculate D2E/DX2 analytically ! ! A38 A(10,14,23) 107.6792 calculate D2E/DX2 analytically ! ! A39 A(15,14,16) 111.6633 calculate D2E/DX2 analytically ! ! A40 A(15,14,23) 105.6715 calculate D2E/DX2 analytically ! ! A41 A(16,14,23) 109.2798 calculate D2E/DX2 analytically ! ! A42 A(4,15,14) 123.5111 calculate D2E/DX2 analytically ! ! A43 A(12,16,14) 112.7287 calculate D2E/DX2 analytically ! ! A44 A(12,16,17) 109.4945 calculate D2E/DX2 analytically ! ! A45 A(12,16,22) 107.6894 calculate D2E/DX2 analytically ! ! A46 A(14,16,17) 111.6652 calculate D2E/DX2 analytically ! ! A47 A(14,16,22) 109.2784 calculate D2E/DX2 analytically ! ! A48 A(17,16,22) 105.6653 calculate D2E/DX2 analytically ! ! A49 A(4,17,16) 123.5284 calculate D2E/DX2 analytically ! ! A50 A(10,18,19) 120.29 calculate D2E/DX2 analytically ! ! A51 A(10,18,20) 118.4445 calculate D2E/DX2 analytically ! ! A52 A(19,18,20) 119.7804 calculate D2E/DX2 analytically ! ! A53 A(12,20,18) 118.463 calculate D2E/DX2 analytically ! ! A54 A(12,20,21) 120.2818 calculate D2E/DX2 analytically ! ! A55 A(18,20,21) 119.7777 calculate D2E/DX2 analytically ! ! D1 D(6,1,4,15) -148.6772 calculate D2E/DX2 analytically ! ! D2 D(6,1,4,17) 148.6664 calculate D2E/DX2 analytically ! ! D3 D(7,1,4,15) -27.6507 calculate D2E/DX2 analytically ! ! D4 D(7,1,4,17) -90.3072 calculate D2E/DX2 analytically ! ! D5 D(8,1,4,15) 90.31 calculate D2E/DX2 analytically ! ! D6 D(8,1,4,17) 27.6536 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,3) 110.4417 calculate D2E/DX2 analytically ! ! D8 D(6,1,7,3) -128.3705 calculate D2E/DX2 analytically ! ! D9 D(8,1,7,3) -9.0519 calculate D2E/DX2 analytically ! ! D10 D(4,1,8,2) -110.468 calculate D2E/DX2 analytically ! ! D11 D(6,1,8,2) 128.3538 calculate D2E/DX2 analytically ! ! D12 D(7,1,8,2) 9.0309 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,5) -143.629 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,7) -0.0343 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,10) 115.1304 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,5) 0.1349 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,7) 143.7296 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,10) -101.1057 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,5) 101.2379 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,7) -115.1674 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,10) -0.0026 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,1) -5.6196 calculate D2E/DX2 analytically ! ! D23 D(9,2,8,1) -154.4861 calculate D2E/DX2 analytically ! ! D24 D(12,2,8,1) 109.4538 calculate D2E/DX2 analytically ! ! D25 D(3,2,12,13) -178.3974 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,16) 64.9093 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,20) -56.5178 calculate D2E/DX2 analytically ! ! D28 D(8,2,12,13) 65.0482 calculate D2E/DX2 analytically ! ! D29 D(8,2,12,16) -51.6451 calculate D2E/DX2 analytically ! ! D30 D(8,2,12,20) -173.0722 calculate D2E/DX2 analytically ! ! D31 D(9,2,12,13) -49.8973 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,16) -166.5906 calculate D2E/DX2 analytically ! ! D33 D(9,2,12,20) 71.9823 calculate D2E/DX2 analytically ! ! D34 D(2,3,7,1) 5.6744 calculate D2E/DX2 analytically ! ! D35 D(5,3,7,1) 154.3895 calculate D2E/DX2 analytically ! ! D36 D(10,3,7,1) -109.458 calculate D2E/DX2 analytically ! ! D37 D(2,3,10,11) 178.4144 calculate D2E/DX2 analytically ! ! D38 D(2,3,10,14) -64.892 calculate D2E/DX2 analytically ! ! D39 D(2,3,10,18) 56.5287 calculate D2E/DX2 analytically ! ! D40 D(5,3,10,11) 49.9173 calculate D2E/DX2 analytically ! ! D41 D(5,3,10,14) 166.611 calculate D2E/DX2 analytically ! ! D42 D(5,3,10,18) -71.9683 calculate D2E/DX2 analytically ! ! D43 D(7,3,10,11) -65.0282 calculate D2E/DX2 analytically ! ! D44 D(7,3,10,14) 51.6654 calculate D2E/DX2 analytically ! ! D45 D(7,3,10,18) 173.0862 calculate D2E/DX2 analytically ! ! D46 D(1,4,15,14) -72.5737 calculate D2E/DX2 analytically ! ! D47 D(17,4,15,14) 26.0715 calculate D2E/DX2 analytically ! ! D48 D(1,4,17,16) 72.6369 calculate D2E/DX2 analytically ! ! D49 D(15,4,17,16) -26.0309 calculate D2E/DX2 analytically ! ! D50 D(3,10,14,15) -54.9388 calculate D2E/DX2 analytically ! ! D51 D(3,10,14,16) 70.0145 calculate D2E/DX2 analytically ! ! D52 D(3,10,14,23) -169.3697 calculate D2E/DX2 analytically ! ! D53 D(11,10,14,15) 47.6251 calculate D2E/DX2 analytically ! ! D54 D(11,10,14,16) 172.5784 calculate D2E/DX2 analytically ! ! D55 D(11,10,14,23) -66.8058 calculate D2E/DX2 analytically ! ! D56 D(18,10,14,15) -157.623 calculate D2E/DX2 analytically ! ! D57 D(18,10,14,16) -32.6697 calculate D2E/DX2 analytically ! ! D58 D(18,10,14,23) 87.9461 calculate D2E/DX2 analytically ! ! D59 D(3,10,18,19) 100.8148 calculate D2E/DX2 analytically ! ! D60 D(3,10,18,20) -65.256 calculate D2E/DX2 analytically ! ! D61 D(11,10,18,19) -5.6263 calculate D2E/DX2 analytically ! ! D62 D(11,10,18,20) -171.697 calculate D2E/DX2 analytically ! ! D63 D(14,10,18,19) -159.4579 calculate D2E/DX2 analytically ! ! D64 D(14,10,18,20) 34.4714 calculate D2E/DX2 analytically ! ! D65 D(2,12,16,14) -70.036 calculate D2E/DX2 analytically ! ! D66 D(2,12,16,17) 54.9167 calculate D2E/DX2 analytically ! ! D67 D(2,12,16,22) 169.3453 calculate D2E/DX2 analytically ! ! D68 D(13,12,16,14) -172.5716 calculate D2E/DX2 analytically ! ! D69 D(13,12,16,17) -47.6189 calculate D2E/DX2 analytically ! ! D70 D(13,12,16,22) 66.8097 calculate D2E/DX2 analytically ! ! D71 D(20,12,16,14) 32.5605 calculate D2E/DX2 analytically ! ! D72 D(20,12,16,17) 157.5133 calculate D2E/DX2 analytically ! ! D73 D(20,12,16,22) -88.0581 calculate D2E/DX2 analytically ! ! D74 D(2,12,20,18) 65.2439 calculate D2E/DX2 analytically ! ! D75 D(2,12,20,21) -100.8613 calculate D2E/DX2 analytically ! ! D76 D(13,12,20,18) 171.6537 calculate D2E/DX2 analytically ! ! D77 D(13,12,20,21) 5.5485 calculate D2E/DX2 analytically ! ! D78 D(16,12,20,18) -34.3935 calculate D2E/DX2 analytically ! ! D79 D(16,12,20,21) 159.5013 calculate D2E/DX2 analytically ! ! D80 D(10,14,15,4) 101.4256 calculate D2E/DX2 analytically ! ! D81 D(16,14,15,4) -24.1445 calculate D2E/DX2 analytically ! ! D82 D(23,14,15,4) -142.858 calculate D2E/DX2 analytically ! ! D83 D(10,14,16,12) 0.0588 calculate D2E/DX2 analytically ! ! D84 D(10,14,16,17) -123.7015 calculate D2E/DX2 analytically ! ! D85 D(10,14,16,22) 119.7634 calculate D2E/DX2 analytically ! ! D86 D(15,14,16,12) 123.8213 calculate D2E/DX2 analytically ! ! D87 D(15,14,16,17) 0.0609 calculate D2E/DX2 analytically ! ! D88 D(15,14,16,22) -116.4742 calculate D2E/DX2 analytically ! ! D89 D(23,14,16,12) -119.6362 calculate D2E/DX2 analytically ! ! D90 D(23,14,16,17) 116.6035 calculate D2E/DX2 analytically ! ! D91 D(23,14,16,22) 0.0684 calculate D2E/DX2 analytically ! ! D92 D(12,16,17,4) -101.5139 calculate D2E/DX2 analytically ! ! D93 D(14,16,17,4) 24.0527 calculate D2E/DX2 analytically ! ! D94 D(22,16,17,4) 142.7615 calculate D2E/DX2 analytically ! ! D95 D(10,18,20,12) -0.0337 calculate D2E/DX2 analytically ! ! D96 D(10,18,20,21) 166.1434 calculate D2E/DX2 analytically ! ! D97 D(19,18,20,12) -166.1773 calculate D2E/DX2 analytically ! ! D98 D(19,18,20,21) -0.0002 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 -2.431701 -0.000129 0.334820 2 6 0 -0.740068 -0.694231 -0.998530 3 6 0 -0.739616 0.694986 -0.997776 4 1 0 -2.264614 -0.000608 1.420699 5 1 0 -0.460366 1.345036 -1.810195 6 1 0 -3.508377 -0.000144 0.119449 7 8 0 -1.823171 1.147990 -0.248638 8 8 0 -1.823101 -1.147880 -0.249490 9 1 0 -0.459498 -1.344178 -1.810503 10 6 0 1.175314 1.364420 0.116478 11 1 0 1.072852 2.444617 0.022882 12 6 0 1.176952 -1.364629 0.116348 13 1 0 1.074821 -2.444767 0.021820 14 6 0 0.729421 0.778561 1.440747 15 1 0 -0.253380 1.182811 1.706986 16 6 0 0.729590 -0.779616 1.440379 17 1 0 -0.253416 -1.184247 1.705384 18 6 0 2.118147 0.704388 -0.657014 19 1 0 2.683465 1.245240 -1.413503 20 6 0 2.118623 -0.703367 -0.657257 21 1 0 2.684325 -1.243537 -1.413964 22 1 0 1.418673 -1.142534 2.215641 23 1 0 1.419331 1.141283 2.215338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263011 0.000000 3 C 2.263216 1.389217 0.000000 4 H 1.098659 2.942451 2.942531 0.000000 5 H 3.208850 2.212610 1.077298 3.937607 0.000000 6 H 1.098005 3.065154 3.065523 1.800054 3.850118 7 O 1.424398 2.264779 1.393022 2.073845 2.081952 8 O 1.424480 1.392773 2.264955 2.073812 3.241524 9 H 3.209121 1.077242 2.212957 3.937548 2.689214 10 C 3.862670 3.024893 2.314446 3.923952 2.527428 11 H 4.284388 3.765943 2.718086 4.367115 2.630591 12 C 3.864190 2.316754 3.025974 3.925081 3.706030 13 H 4.286014 2.720168 3.766936 4.368364 4.480590 14 C 3.438332 3.206024 2.848061 3.093825 3.507865 15 H 2.833243 3.328658 2.791081 2.351064 3.526999 16 C 3.438549 2.848765 3.205872 3.093946 4.061573 17 H 2.832933 2.790716 3.327909 2.350951 4.335828 18 C 4.709692 3.200338 2.878024 4.901276 2.896375 19 H 5.547297 3.956556 3.491861 5.836808 3.170331 20 C 4.710011 2.879004 3.200137 4.901483 3.489471 21 H 5.547795 3.492964 3.956572 5.837139 4.092285 22 H 4.434857 3.897696 4.284944 3.937326 5.091773 23 H 4.435044 4.284981 3.896709 3.937870 4.447437 6 7 8 9 10 6 H 0.000000 7 O 2.072105 0.000000 8 O 2.072093 2.295870 0.000000 9 H 3.850559 3.241901 2.081996 0.000000 10 C 4.878422 3.028376 3.928877 3.704372 0.000000 11 H 5.193634 3.184637 4.622419 4.479326 1.089074 12 C 4.879973 3.930293 3.030038 2.528070 2.729050 13 H 5.195327 4.623787 3.186453 2.631129 3.811688 14 C 4.506788 3.083216 3.617104 4.060810 1.515171 15 H 3.809811 2.507971 3.424023 4.335998 2.145662 16 C 4.506972 3.617324 3.083424 3.507263 2.558960 17 H 3.809470 3.423691 2.507342 3.525550 3.325898 18 C 5.723376 3.987172 4.373832 3.488756 1.386675 19 H 6.499218 4.655763 5.233649 4.091566 2.151642 20 C 5.723716 4.374040 3.987612 2.896088 2.400884 21 H 6.499765 5.234014 4.656398 3.170331 3.379469 22 H 5.474933 4.672122 4.072591 4.447249 3.278801 23 H 5.475209 4.072474 4.672153 5.090669 2.124747 11 12 13 14 15 11 H 0.000000 12 C 3.811814 0.000000 13 H 4.889385 1.089066 0.000000 14 C 2.214504 2.558824 3.538715 0.000000 15 H 2.487419 3.326473 4.214644 1.095535 0.000000 16 C 3.538758 1.515068 2.214548 1.558178 2.210979 17 H 4.214078 2.145582 2.487471 2.211022 2.367059 18 C 2.140864 2.400993 3.386226 2.516876 3.382532 19 H 2.468963 3.379562 4.273645 3.490390 4.285604 20 C 3.386152 1.386534 2.140827 2.920208 3.843658 21 H 4.273623 2.151440 2.468792 4.007482 4.925201 22 H 4.218464 2.124803 2.574276 2.183148 2.908904 23 H 2.574023 3.277820 4.217816 1.098879 1.748745 16 17 18 19 20 16 C 0.000000 17 H 1.095561 0.000000 18 C 2.920516 3.843459 0.000000 19 H 4.007781 4.924950 1.088292 0.000000 20 C 2.517002 3.382289 1.407755 2.165185 0.000000 21 H 3.490485 4.285343 2.165166 2.488778 1.088306 22 H 1.098898 1.748709 3.486049 4.524583 2.989371 23 H 2.183154 2.909678 2.988248 3.844129 3.484759 21 22 23 21 H 0.000000 22 H 3.845271 0.000000 23 H 4.523209 2.283818 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 -2.404329 -0.000640 0.418536 2 6 0 -0.758695 -0.693805 -0.971655 3 6 0 -0.758365 0.695412 -0.970154 4 1 0 -2.200605 -0.001689 1.498141 5 1 0 -0.506825 1.345939 -1.791199 6 1 0 -3.487674 -0.000670 0.239710 7 8 0 -1.816005 1.147873 -0.184543 8 8 0 -1.815721 -1.147996 -0.186656 9 1 0 -0.505684 -1.343274 -1.793011 10 6 0 1.193091 1.364477 0.079051 11 1 0 1.087407 2.444712 -0.010433 12 6 0 1.195013 -1.364571 0.077368 13 1 0 1.089857 -2.444671 -0.014243 14 6 0 0.792312 0.777841 1.417325 15 1 0 -0.180962 1.181823 1.716878 16 6 0 0.792634 -0.780336 1.416095 17 1 0 -0.180802 -1.185234 1.713979 18 6 0 2.109289 0.704984 -0.726254 19 1 0 2.648636 1.246318 -1.501136 20 6 0 2.109905 -0.702771 -0.727285 21 1 0 2.649744 -1.242458 -1.502992 22 1 0 1.507586 -1.143591 2.167405 23 1 0 1.507992 1.140227 2.168333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100703 1.0127073 0.9486483 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 650.5285406677 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_b3lyp_TS.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) = -500.488668925 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+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 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.00D-13 1.07D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.66D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37327 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22884 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54652 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84204 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91382 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02721 1.09206 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20406 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42712 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79420 1.86000 1.87776 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16027 2.23008 2.25487 Alpha virt. eigenvalues -- 2.26205 2.27984 2.29195 2.30956 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54540 2.59889 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13118 4.00625 4.10574 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36205 4.37019 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669037 -0.058167 -0.058184 0.360635 0.005646 0.366209 2 C -0.058167 4.923579 0.490225 0.004893 -0.042174 0.003978 3 C -0.058184 0.490225 4.923845 0.004880 0.381030 0.003986 4 H 0.360635 0.004893 0.004880 0.665470 -0.000394 -0.072757 5 H 0.005646 -0.042174 0.381030 -0.000394 0.540792 0.000082 6 H 0.366209 0.003978 0.003986 -0.072757 0.000082 0.618361 7 O 0.255711 -0.039169 0.230576 -0.050926 -0.036740 -0.035488 8 O 0.255600 0.230709 -0.039174 -0.050922 0.002500 -0.035477 9 H 0.005651 0.381023 -0.042184 -0.000393 -0.000191 0.000081 10 C 0.000260 -0.006332 0.109793 0.000715 -0.018686 -0.000074 11 H -0.000038 0.001104 -0.008922 0.000009 -0.000384 0.000000 12 C 0.000262 0.109527 -0.006315 0.000712 0.001042 -0.000074 13 H -0.000038 -0.008885 0.001096 0.000009 -0.000033 0.000000 14 C -0.000444 -0.014441 -0.004166 0.000519 0.000466 0.000065 15 H -0.000290 0.000554 -0.010483 -0.001797 0.000522 0.000258 16 C -0.000447 -0.004074 -0.014396 0.000525 0.000285 0.000065 17 H -0.000292 -0.010527 0.000553 -0.001805 -0.000050 0.000259 18 C -0.000127 -0.022864 -0.017010 -0.000062 -0.004218 0.000006 19 H 0.000000 -0.000075 0.000629 0.000000 0.000299 0.000000 20 C -0.000126 -0.016786 -0.022807 -0.000061 0.002103 0.000006 21 H 0.000000 0.000633 -0.000073 0.000000 0.000020 0.000000 22 H -0.000014 0.002061 0.000341 0.000088 0.000003 -0.000002 23 H -0.000014 0.000341 0.002067 0.000088 -0.000059 -0.000002 7 8 9 10 11 12 1 C 0.255711 0.255600 0.005651 0.000260 -0.000038 0.000262 2 C -0.039169 0.230709 0.381023 -0.006332 0.001104 0.109527 3 C 0.230576 -0.039174 -0.042184 0.109793 -0.008922 -0.006315 4 H -0.050926 -0.050922 -0.000393 0.000715 0.000009 0.000712 5 H -0.036740 0.002500 -0.000191 -0.018686 -0.000384 0.001042 6 H -0.035488 -0.035477 0.000081 -0.000074 0.000000 -0.000074 7 O 8.190679 -0.042482 0.002501 -0.010808 0.000524 -0.000387 8 O -0.042482 8.190459 -0.036727 -0.000390 -0.000011 -0.010786 9 H 0.002501 -0.036727 0.540621 0.001040 -0.000034 -0.018577 10 C -0.010808 -0.000390 0.001040 4.999423 0.361909 -0.022709 11 H 0.000524 -0.000011 -0.000034 0.361909 0.613637 0.000138 12 C -0.000387 -0.010786 -0.018577 -0.022709 0.000138 4.999120 13 H -0.000011 0.000523 -0.000376 0.000136 -0.000004 0.361917 14 C -0.004490 0.000324 0.000286 0.374442 -0.051193 -0.033031 15 H 0.013061 0.000123 -0.000050 -0.033814 -0.000667 0.001393 16 C 0.000317 -0.004502 0.000456 -0.033017 0.005215 0.374517 17 H 0.000124 0.013092 0.000522 0.001384 -0.000156 -0.033808 18 C 0.000583 0.000475 0.002111 0.553228 -0.042418 -0.043973 19 H -0.000014 0.000001 0.000020 -0.052129 -0.007993 0.006076 20 C 0.000473 0.000577 -0.004212 -0.043920 0.007381 0.553602 21 H 0.000001 -0.000014 0.000297 0.006078 -0.000145 -0.052125 22 H -0.000028 0.000029 -0.000059 0.002390 -0.000112 -0.039441 23 H 0.000029 -0.000028 0.000003 -0.039431 -0.000657 0.002378 13 14 15 16 17 18 1 C -0.000038 -0.000444 -0.000290 -0.000447 -0.000292 -0.000127 2 C -0.008885 -0.014441 0.000554 -0.004074 -0.010527 -0.022864 3 C 0.001096 -0.004166 -0.010483 -0.014396 0.000553 -0.017010 4 H 0.000009 0.000519 -0.001797 0.000525 -0.001805 -0.000062 5 H -0.000033 0.000466 0.000522 0.000285 -0.000050 -0.004218 6 H 0.000000 0.000065 0.000258 0.000065 0.000259 0.000006 7 O -0.000011 -0.004490 0.013061 0.000317 0.000124 0.000583 8 O 0.000523 0.000324 0.000123 -0.004502 0.013092 0.000475 9 H -0.000376 0.000286 -0.000050 0.000456 0.000522 0.002111 10 C 0.000136 0.374442 -0.033814 -0.033017 0.001384 0.553228 11 H -0.000004 -0.051193 -0.000667 0.005215 -0.000156 -0.042418 12 C 0.361917 -0.033031 0.001393 0.374517 -0.033808 -0.043973 13 H 0.613632 0.005215 -0.000156 -0.051205 -0.000665 0.007378 14 C 0.005215 5.060596 0.352763 0.333673 -0.027668 -0.023505 15 H -0.000156 0.352763 0.605914 -0.027678 -0.012409 0.003497 16 C -0.051205 0.333673 -0.027678 5.060541 0.352734 -0.031227 17 H -0.000665 -0.027668 -0.012409 0.352734 0.605961 0.001075 18 C 0.007378 -0.023505 0.003497 -0.031227 0.001075 4.906599 19 H -0.000145 0.005697 -0.000199 -0.000155 0.000017 0.367140 20 C -0.042415 -0.031234 0.001072 -0.023534 0.003488 0.509929 21 H -0.007996 -0.000156 0.000017 0.005699 -0.000199 -0.051765 22 H -0.000656 -0.034071 0.004403 0.375833 -0.042583 0.001684 23 H -0.000112 0.375813 -0.042557 -0.034051 0.004407 -0.005874 19 20 21 22 23 1 C 0.000000 -0.000126 0.000000 -0.000014 -0.000014 2 C -0.000075 -0.016786 0.000633 0.002061 0.000341 3 C 0.000629 -0.022807 -0.000073 0.000341 0.002067 4 H 0.000000 -0.000061 0.000000 0.000088 0.000088 5 H 0.000299 0.002103 0.000020 0.000003 -0.000059 6 H 0.000000 0.000006 0.000000 -0.000002 -0.000002 7 O -0.000014 0.000473 0.000001 -0.000028 0.000029 8 O 0.000001 0.000577 -0.000014 0.000029 -0.000028 9 H 0.000020 -0.004212 0.000297 -0.000059 0.000003 10 C -0.052129 -0.043920 0.006078 0.002390 -0.039431 11 H -0.007993 0.007381 -0.000145 -0.000112 -0.000657 12 C 0.006076 0.553602 -0.052125 -0.039441 0.002378 13 H -0.000145 -0.042415 -0.007996 -0.000656 -0.000112 14 C 0.005697 -0.031234 -0.000156 -0.034071 0.375813 15 H -0.000199 0.001072 0.000017 0.004403 -0.042557 16 C -0.000155 -0.023534 0.005699 0.375833 -0.034051 17 H 0.000017 0.003488 -0.000199 -0.042583 0.004407 18 C 0.367140 0.509929 -0.051765 0.001684 -0.005874 19 H 0.624206 -0.051737 -0.007408 -0.000001 -0.000050 20 C -0.051737 4.905889 0.367122 -0.005854 0.001692 21 H -0.007408 0.367122 0.624234 -0.000050 -0.000001 22 H -0.000001 -0.005854 -0.000050 0.602113 -0.012448 23 H -0.000050 0.001692 -0.000001 -0.012448 0.602082 Mulliken charges: 1 1 C 0.199169 2 C 0.074867 3 C 0.074692 4 H 0.140573 5 H 0.168139 6 H 0.150517 7 O -0.474038 8 O -0.473897 9 H 0.168188 10 C -0.149488 11 H 0.122818 12 C -0.149458 13 H 0.122791 14 C -0.285462 15 H 0.146523 16 C -0.285575 17 H 0.146546 18 C -0.110665 19 H 0.115820 20 C -0.110648 21 H 0.115831 22 H 0.146373 23 H 0.146384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490259 2 C 0.243055 3 C 0.242831 7 O -0.474038 8 O -0.473897 10 C -0.026670 12 C -0.026666 14 C 0.007444 16 C 0.007344 18 C 0.005156 20 C 0.005182 APT charges: 1 1 C 0.788504 2 C 0.346101 3 C 0.345398 4 H -0.070699 5 H 0.008087 6 H -0.078409 7 O -0.678160 8 O -0.678836 9 H 0.008220 10 C 0.123891 11 H -0.027085 12 C 0.123147 13 H -0.027101 14 C 0.068950 15 H -0.021303 16 C 0.068939 17 H -0.021287 18 C -0.099764 19 H 0.001937 20 C -0.098624 21 H 0.001886 22 H -0.041906 23 H -0.041884 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639396 2 C 0.354321 3 C 0.353484 7 O -0.678160 8 O -0.678836 10 C 0.096806 12 C 0.096045 14 C 0.005763 16 C 0.005746 18 C -0.097827 20 C -0.096738 Electronic spatial extent (au): = 1462.9149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2916 Y= -0.0009 Z= -0.2506 Tot= 0.3845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0606 YY= -66.2577 ZZ= -61.0978 XY= 0.0029 XZ= -2.5912 YZ= -0.0041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5886 YY= -1.7856 ZZ= 3.3742 XY= 0.0029 XZ= -2.5912 YZ= -0.0041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3382 YYY= 0.0092 ZZZ= -4.5876 XYY= 4.5856 XXY= -0.0145 XXZ= 2.3230 XZZ= -4.2933 YZZ= -0.0051 YYZ= -4.6296 XYZ= 0.0103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4011 YYYY= -454.0226 ZZZZ= -400.8083 XXXY= 0.0341 XXXZ= -25.2342 YYYX= -0.0023 YYYZ= -0.0030 ZZZX= 1.4153 ZZZY= 0.0211 XXYY= -270.3171 XXZZ= -230.4645 YYZZ= -137.0174 XXYZ= -0.0211 YYXZ= -2.4747 ZZXY= -0.0056 N-N= 6.505285406677D+02 E-N=-2.466025687722D+03 KE= 4.958566868702D+02 Exact polarizability: 121.191 0.012 96.577 -6.401 -0.005 86.091 Approx polarizability: 204.013 0.060 180.116 -8.214 0.013 127.239 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 --- -528.8399 -6.5789 -0.0010 -0.0004 -0.0002 1.4903 Low frequencies --- 12.4895 98.4860 123.0122 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6379577 5.1134877 9.0337941 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 -- -528.8398 98.4812 123.0086 Red. masses -- 6.9479 4.2689 2.4712 Frc consts -- 1.1449 0.0244 0.0220 IR Inten -- 0.4129 0.0098 10.0885 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 0.15 2 6 0.28 -0.10 0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 3 6 0.28 0.10 0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 4 1 0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 0.06 5 1 -0.23 -0.15 -0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 6 1 0.04 0.00 -0.01 0.00 0.18 0.00 0.11 0.00 0.63 7 8 0.03 -0.02 -0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 8 8 0.03 0.02 -0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 9 1 -0.23 0.15 -0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 10 6 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 11 1 -0.16 -0.06 -0.05 -0.31 -0.06 0.07 -0.01 0.00 0.03 12 6 -0.33 0.08 -0.14 0.19 -0.06 -0.02 -0.01 0.00 0.03 13 1 -0.16 0.06 -0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 14 6 0.00 0.00 0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 15 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 16 6 0.00 0.00 0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 17 1 0.03 0.01 0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 18 6 -0.01 -0.06 -0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 19 1 0.16 0.01 0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 20 6 -0.01 0.06 -0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 21 1 0.16 -0.01 0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 22 1 0.11 -0.02 -0.10 0.07 -0.10 0.01 0.06 0.01 0.02 23 1 0.11 0.02 -0.11 -0.07 -0.10 -0.02 0.05 -0.01 0.02 4 5 6 A A A Frequencies -- 135.1220 172.9878 199.9948 Red. masses -- 4.5130 4.0395 1.8500 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4474 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.19 0.00 0.15 0.00 0.00 0.00 2 6 -0.06 0.07 -0.09 -0.02 0.01 -0.09 0.01 -0.02 0.00 3 6 0.06 0.07 0.09 -0.02 0.00 -0.09 -0.01 -0.02 0.00 4 1 0.00 -0.21 0.00 0.30 0.00 0.13 0.00 0.05 0.00 5 1 -0.09 0.09 0.06 -0.09 0.01 -0.10 0.00 -0.03 -0.01 6 1 0.00 0.06 0.00 0.17 0.00 0.27 0.00 -0.05 0.00 7 8 0.08 0.02 0.18 0.12 0.00 0.09 -0.04 -0.01 -0.05 8 8 -0.08 0.02 -0.18 0.12 0.00 0.09 0.04 -0.01 0.05 9 1 0.09 0.09 -0.06 -0.09 -0.01 -0.10 0.00 -0.03 0.01 10 6 -0.21 -0.07 -0.16 -0.04 0.00 -0.06 0.00 0.02 0.01 11 1 -0.28 -0.08 -0.22 -0.04 0.00 -0.07 -0.03 0.01 0.02 12 6 0.21 -0.07 0.16 -0.04 0.00 -0.06 0.00 0.02 -0.01 13 1 0.29 -0.08 0.22 -0.04 0.00 -0.07 0.03 0.01 -0.02 14 6 0.03 0.01 -0.05 -0.21 0.00 -0.11 0.16 -0.01 0.05 15 1 0.10 0.05 0.13 -0.24 0.02 -0.23 0.31 0.16 0.31 16 6 -0.03 0.01 0.05 -0.21 0.00 -0.11 -0.16 -0.01 -0.05 17 1 -0.10 0.05 -0.13 -0.24 -0.02 -0.23 -0.31 0.16 -0.31 18 6 -0.08 -0.02 -0.08 0.05 0.00 0.06 -0.02 0.03 -0.02 19 1 -0.16 -0.05 -0.15 0.15 0.00 0.13 -0.06 0.02 -0.06 20 6 0.08 -0.02 0.08 0.05 0.00 0.06 0.02 0.03 0.02 21 1 0.16 -0.05 0.15 0.15 0.00 0.13 0.06 0.02 0.06 22 1 -0.20 0.04 0.23 -0.30 0.01 -0.02 -0.42 -0.21 0.10 23 1 0.20 0.04 -0.23 -0.30 -0.01 -0.02 0.42 -0.21 -0.10 7 8 9 A A A Frequencies -- 244.2498 278.3644 369.6390 Red. masses -- 6.9585 4.5425 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3916 0.2561 0.6289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.13 0.00 -0.05 0.00 0.00 0.01 2 6 -0.12 -0.25 0.00 0.05 0.01 -0.12 0.12 0.00 0.16 3 6 0.12 -0.25 0.00 0.05 -0.01 -0.12 0.12 0.00 0.16 4 1 0.00 -0.08 0.00 0.04 0.00 -0.04 0.05 0.00 0.00 5 1 0.22 -0.31 -0.01 0.08 0.03 -0.07 0.18 -0.01 0.17 6 1 0.00 0.35 0.00 0.14 0.00 -0.13 -0.01 0.00 0.07 7 8 0.31 -0.06 0.10 0.17 0.01 0.01 -0.03 -0.01 -0.03 8 8 -0.31 -0.06 -0.10 0.17 -0.01 0.01 -0.03 0.01 -0.03 9 1 -0.22 -0.31 0.01 0.08 -0.03 -0.07 0.18 0.01 0.17 10 6 0.06 0.10 0.08 -0.05 0.01 0.10 0.12 0.01 0.04 11 1 0.00 0.09 0.06 -0.08 0.01 0.12 0.20 0.03 0.08 12 6 -0.06 0.10 -0.08 -0.05 -0.01 0.10 0.12 -0.01 0.04 13 1 0.00 0.09 -0.06 -0.08 -0.01 0.12 0.20 -0.03 0.08 14 6 0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 15 1 0.05 0.10 0.06 0.01 0.00 0.14 -0.19 0.01 -0.28 16 6 -0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 17 1 -0.05 0.10 -0.06 0.01 0.00 0.14 -0.19 -0.01 -0.28 18 6 0.02 0.12 0.04 -0.25 0.00 -0.08 -0.04 0.00 -0.12 19 1 0.02 0.14 0.05 -0.46 0.00 -0.23 -0.15 0.02 -0.18 20 6 -0.02 0.12 -0.03 -0.25 0.00 -0.08 -0.04 0.00 -0.12 21 1 -0.02 0.14 -0.05 -0.46 0.00 -0.23 -0.15 -0.02 -0.18 22 1 -0.05 0.01 -0.07 0.02 -0.01 0.09 -0.32 0.00 0.15 23 1 0.05 0.00 0.07 0.02 0.01 0.09 -0.32 0.00 0.15 10 11 12 A A A Frequencies -- 507.8361 539.4769 592.9191 Red. masses -- 4.7171 4.0278 3.8969 Frc consts -- 0.7168 0.6907 0.8072 IR Inten -- 6.5691 0.8393 0.0399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.20 0.00 0.19 3 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 4 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 5 1 -0.13 0.03 -0.12 0.10 0.05 0.11 -0.23 -0.04 -0.22 6 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 7 8 0.06 0.03 0.06 -0.01 0.01 -0.01 0.05 0.03 0.06 8 8 -0.06 0.03 -0.06 0.01 0.01 0.01 -0.05 0.03 -0.06 9 1 0.13 0.03 0.12 -0.10 0.05 -0.11 0.24 -0.04 0.23 10 6 0.11 0.05 0.02 -0.02 -0.03 0.14 -0.11 -0.03 0.01 11 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 0.05 -0.01 -0.02 12 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 0.10 -0.04 -0.01 13 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 -0.05 -0.03 0.01 14 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 -0.01 0.07 0.04 15 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 0.06 0.08 0.25 16 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 0.01 0.06 -0.05 17 1 0.02 -0.10 0.17 0.08 0.09 -0.12 -0.05 0.08 -0.25 18 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 0.03 -0.06 0.17 19 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 0.18 0.03 0.34 20 6 0.14 0.04 0.20 0.21 -0.14 0.00 -0.04 -0.07 -0.16 21 1 0.31 -0.03 0.37 0.45 -0.05 0.11 -0.18 0.05 -0.33 22 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 -0.16 0.03 0.11 23 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 0.17 0.03 -0.12 13 14 15 A A A Frequencies -- 595.6459 707.3981 745.7542 Red. masses -- 5.4292 1.2350 5.6455 Frc consts -- 1.1349 0.3641 1.8499 IR Inten -- 0.8930 31.6090 1.8719 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 2 6 0.04 0.02 0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 3 6 0.06 -0.02 0.08 0.01 0.02 -0.03 -0.09 0.02 0.09 4 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 5 1 0.21 0.00 0.15 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 6 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 7 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 8 8 0.01 -0.01 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 9 1 0.19 0.00 0.13 -0.26 0.06 -0.19 0.14 0.22 -0.04 10 6 -0.01 0.31 -0.02 0.02 0.05 0.01 -0.01 -0.01 -0.01 11 1 -0.05 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 12 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 13 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 14 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 15 1 0.09 -0.04 0.03 0.00 -0.02 0.02 0.03 0.04 0.07 16 6 0.05 -0.06 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 17 1 0.09 0.04 0.05 0.00 0.02 0.02 0.03 -0.04 0.07 18 6 -0.14 0.03 0.16 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 19 1 -0.04 -0.22 0.06 0.31 0.03 0.25 0.27 0.07 0.22 20 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 21 1 -0.02 0.21 0.09 0.31 -0.03 0.24 0.27 -0.07 0.22 22 1 0.15 0.11 -0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 23 1 0.13 -0.11 -0.19 -0.01 0.01 0.02 0.05 -0.04 -0.05 16 17 18 A A A Frequencies -- 782.8986 811.9942 834.9257 Red. masses -- 1.2027 1.8123 1.4813 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7242 0.0034 19.2679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.03 0.00 2 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 3 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 4 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 5 1 0.36 0.21 0.32 0.18 0.05 0.21 0.36 0.21 0.42 6 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 7 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 8 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 9 1 0.37 -0.21 0.32 -0.17 0.05 -0.21 -0.36 0.21 -0.42 10 6 -0.02 -0.05 0.00 0.02 -0.07 0.01 -0.02 0.02 -0.01 11 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 0.17 0.05 0.11 12 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 13 1 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 14 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 15 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.02 0.06 16 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 17 1 0.07 -0.09 0.16 0.00 0.04 0.11 -0.02 0.01 -0.05 18 6 -0.03 0.00 -0.03 0.10 0.04 0.03 -0.06 -0.01 0.00 19 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.05 0.18 20 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 21 1 0.22 -0.09 0.21 0.15 0.00 0.18 -0.14 0.04 -0.18 22 1 0.15 0.12 -0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 23 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.01 -0.15 19 20 21 A A A Frequencies -- 840.1717 855.6436 875.8240 Red. masses -- 2.2452 1.4315 3.2610 Frc consts -- 0.9338 0.6175 1.4738 IR Inten -- 0.0201 0.2019 20.3587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.17 0.08 3 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 5 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 6 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 7 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 9 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.34 0.38 -0.19 10 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 11 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 12 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 13 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 14 6 0.11 -0.14 -0.10 -0.04 -0.06 -0.08 0.02 0.01 -0.01 15 1 -0.08 -0.41 -0.35 0.13 0.17 0.17 0.01 0.03 -0.06 16 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 17 1 -0.08 0.41 -0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 18 6 -0.05 -0.01 0.05 0.02 -0.01 0.04 0.04 0.02 0.03 19 1 -0.03 0.02 0.09 -0.26 0.01 -0.15 -0.13 0.01 -0.09 20 6 -0.05 0.01 0.05 0.01 0.01 0.04 -0.04 0.02 -0.03 21 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.14 0.01 0.10 22 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 23 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 -0.01 0.03 0.00 22 23 24 A A A Frequencies -- 924.8055 948.6910 961.8725 Red. masses -- 2.2213 3.1667 1.2952 Frc consts -- 1.1193 1.6792 0.7060 IR Inten -- 0.6117 48.4098 1.6076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 2 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 3 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 4 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 5 1 0.01 0.10 0.11 -0.39 0.20 0.06 0.13 0.20 0.15 6 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 7 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 8 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 9 1 -0.01 0.10 -0.11 0.39 0.19 -0.06 0.12 -0.20 0.15 10 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.00 -0.06 11 1 -0.05 0.11 -0.26 0.06 -0.02 0.08 0.50 0.07 0.15 12 6 0.01 0.12 0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 13 1 0.05 0.11 0.25 -0.05 -0.02 -0.08 0.49 -0.07 0.16 14 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 15 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.02 0.00 16 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 17 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 18 6 0.04 -0.04 -0.04 0.02 0.01 0.04 0.03 -0.03 0.05 19 1 0.22 -0.24 -0.07 -0.22 0.03 -0.11 -0.26 -0.10 -0.21 20 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 0.03 0.02 0.04 21 1 -0.22 -0.24 0.07 0.22 0.03 0.11 -0.23 0.09 -0.19 22 1 0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 -0.15 -0.01 23 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 -0.01 0.15 -0.02 25 26 27 A A A Frequencies -- 962.4940 1007.0617 1012.0985 Red. masses -- 1.7848 5.4119 1.7601 Frc consts -- 0.9742 3.2338 1.0623 IR Inten -- 12.9514 19.6475 7.3904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 2 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 3 6 0.01 -0.02 0.01 0.21 0.06 -0.19 0.02 0.02 0.01 4 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 5 1 0.07 -0.05 0.00 0.15 0.24 -0.08 -0.08 -0.01 -0.05 6 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 7 8 0.00 0.02 0.00 -0.05 0.16 0.02 -0.01 -0.01 0.00 8 8 0.00 0.03 0.00 -0.05 -0.17 0.02 0.01 -0.01 0.00 9 1 -0.08 -0.03 -0.02 0.15 -0.24 -0.08 0.08 -0.01 0.05 10 6 -0.01 0.10 -0.01 0.02 0.03 0.04 0.05 0.09 0.04 11 1 0.11 0.11 -0.01 -0.23 -0.01 -0.02 -0.49 0.00 -0.33 12 6 0.01 0.10 0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 13 1 -0.16 0.12 0.00 -0.24 0.00 -0.03 0.48 0.00 0.33 14 6 -0.02 -0.04 -0.06 -0.01 -0.02 0.00 0.02 -0.03 -0.08 15 1 0.02 -0.06 0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 16 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 17 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 18 6 0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 19 1 -0.50 -0.13 -0.32 0.08 0.01 0.03 0.15 0.03 0.27 20 6 -0.03 -0.04 -0.12 0.00 0.00 -0.03 0.08 -0.06 -0.05 21 1 0.53 -0.14 0.34 0.09 -0.01 0.04 -0.15 0.02 -0.27 22 1 -0.06 -0.07 0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 23 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 28 29 30 A A A Frequencies -- 1022.2395 1053.6265 1071.1436 Red. masses -- 2.7682 1.9942 2.0401 Frc consts -- 1.7043 1.3043 1.3791 IR Inten -- 5.1869 5.9496 96.9939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 -0.13 2 6 0.01 0.02 0.00 0.03 -0.01 -0.03 0.04 -0.11 -0.03 3 6 0.01 -0.02 0.00 -0.03 -0.01 0.03 0.04 0.11 -0.03 4 1 -0.01 0.00 0.02 0.00 0.05 0.00 0.09 0.00 -0.11 5 1 -0.01 -0.13 -0.09 -0.06 0.00 0.03 -0.29 0.50 0.17 6 1 -0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 -0.11 7 8 0.01 0.00 -0.01 0.02 0.01 -0.01 -0.08 0.00 0.06 8 8 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.07 0.00 0.06 9 1 -0.01 0.13 -0.08 0.06 0.00 -0.03 -0.29 -0.50 0.16 10 6 0.05 -0.13 0.02 -0.07 0.04 -0.05 0.03 0.00 0.04 11 1 0.15 -0.16 -0.33 0.13 0.07 0.06 -0.14 -0.03 -0.08 12 6 0.05 0.14 0.02 0.07 0.04 0.05 0.03 0.00 0.04 13 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 -0.14 0.03 -0.08 14 6 0.03 0.15 -0.06 0.17 -0.01 0.01 0.01 0.01 -0.02 15 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 0.03 0.10 -0.06 16 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 0.01 -0.01 -0.02 17 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 0.03 -0.10 -0.06 18 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 -0.01 -0.03 0.00 19 1 0.03 -0.07 0.21 0.00 -0.01 0.08 0.05 -0.08 0.01 20 6 -0.11 0.11 0.07 0.03 -0.02 -0.06 -0.01 0.03 0.00 21 1 0.03 0.07 0.21 0.00 -0.01 -0.08 0.05 0.08 0.01 22 1 0.04 -0.17 -0.06 0.25 0.05 -0.38 0.00 0.12 0.05 23 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 -0.12 0.05 31 32 33 A A A Frequencies -- 1095.3102 1111.4541 1158.1754 Red. masses -- 3.1547 1.7231 1.4830 Frc consts -- 2.2299 1.2541 1.1720 IR Inten -- 0.6404 0.6259 6.9879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 2 6 -0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 3 6 0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 4 1 0.00 -0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 5 1 0.59 0.11 0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 6 1 0.00 -0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 7 8 -0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 8 8 0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 0.05 9 1 -0.58 0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 10 6 -0.02 0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 11 1 0.04 0.03 0.02 -0.10 0.03 0.31 0.02 0.00 -0.02 12 6 0.02 0.01 0.02 -0.04 -0.01 0.06 0.00 0.00 0.00 13 1 -0.04 0.03 -0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 14 6 0.04 0.00 0.01 0.02 0.11 -0.05 0.00 0.00 0.00 15 1 -0.01 -0.05 -0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 16 6 -0.04 0.00 -0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 17 1 0.01 -0.04 0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 18 6 -0.02 -0.01 0.01 0.04 0.10 -0.03 0.00 0.00 0.00 19 1 0.01 -0.01 0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 20 6 0.02 -0.01 -0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 22 1 0.05 0.01 -0.08 0.03 -0.24 -0.12 0.01 -0.03 -0.02 23 1 -0.05 0.01 0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 34 35 36 A A A Frequencies -- 1184.5323 1184.7898 1206.2031 Red. masses -- 1.1420 1.1711 1.8406 Frc consts -- 0.9441 0.9686 1.5778 IR Inten -- 45.2393 1.7546 208.3195 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 -0.01 0.00 0.00 -0.09 0.00 0.06 2 6 0.03 0.01 -0.01 -0.01 0.00 0.00 -0.06 -0.05 0.05 3 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 4 1 -0.05 0.00 0.01 0.01 -0.02 0.00 0.03 0.00 0.03 5 1 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.31 0.31 0.18 6 1 0.04 0.00 -0.06 -0.01 0.02 0.01 -0.09 0.00 0.09 7 8 -0.03 0.00 0.02 0.01 0.00 0.00 0.10 0.02 -0.08 8 8 -0.03 0.00 0.02 0.01 0.00 0.00 0.10 -0.02 -0.08 9 1 0.00 0.03 -0.04 0.00 -0.01 0.01 -0.31 -0.31 0.18 10 6 0.03 -0.01 -0.02 0.04 -0.03 -0.05 -0.01 0.01 0.00 11 1 0.24 -0.03 -0.45 0.25 -0.04 -0.38 0.10 0.00 -0.18 12 6 0.01 0.00 0.00 -0.05 -0.04 0.05 -0.01 -0.01 0.00 13 1 0.12 0.01 -0.27 -0.32 -0.05 0.52 0.10 0.00 -0.18 14 6 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.02 0.00 -0.01 15 1 -0.06 -0.29 0.19 0.00 0.00 0.00 0.02 0.01 -0.02 16 6 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.00 -0.01 17 1 -0.06 0.27 0.18 0.02 -0.11 -0.08 0.02 -0.01 -0.02 18 6 -0.02 0.02 0.02 -0.02 0.03 0.01 0.00 0.01 0.00 19 1 -0.20 0.44 0.18 -0.13 0.28 0.11 -0.10 0.23 0.09 20 6 -0.01 -0.01 0.01 0.02 0.04 -0.02 0.00 -0.01 0.00 21 1 -0.14 -0.30 0.12 0.19 0.43 -0.17 -0.10 -0.23 0.09 22 1 0.02 -0.04 -0.06 0.00 -0.09 -0.04 -0.07 0.27 0.20 23 1 0.01 0.01 -0.04 -0.01 -0.11 0.05 -0.07 -0.27 0.20 37 38 39 A A A Frequencies -- 1208.0834 1236.3032 1298.8912 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9052 1.0631 1.0853 IR Inten -- 0.0165 22.2924 3.1952 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.01 0.01 -0.03 -0.01 -0.01 0.01 3 6 0.00 0.00 0.01 0.01 -0.01 -0.03 0.01 -0.01 -0.01 4 1 0.00 0.70 0.00 0.02 0.00 -0.02 0.00 -0.03 0.00 5 1 -0.02 0.03 0.02 0.21 -0.15 -0.07 -0.03 0.05 0.02 6 1 0.00 -0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 7 8 0.02 -0.01 0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 8 8 -0.02 -0.01 -0.02 -0.03 0.01 0.03 0.00 0.00 0.00 9 1 0.02 0.03 -0.02 0.21 0.15 -0.07 0.03 0.05 -0.02 10 6 0.00 0.00 0.00 -0.04 0.01 -0.02 -0.02 0.00 -0.01 11 1 0.01 0.00 -0.01 0.10 0.02 -0.03 -0.01 0.01 0.04 12 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.02 0.00 0.01 13 1 -0.01 0.00 0.01 0.10 -0.02 -0.03 0.01 0.01 -0.04 14 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.01 -0.02 15 1 0.00 0.01 0.00 0.06 0.22 -0.21 0.07 0.40 -0.14 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.01 0.02 17 1 0.00 0.01 0.00 0.06 -0.22 -0.21 -0.07 0.40 0.14 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 19 1 0.00 0.01 0.00 -0.05 0.14 0.05 0.02 -0.02 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 21 1 0.00 0.01 0.00 -0.05 -0.14 0.05 -0.02 -0.02 0.00 22 1 0.00 -0.01 0.00 -0.11 0.41 0.33 0.04 -0.51 -0.21 23 1 0.00 -0.01 0.00 -0.10 -0.41 0.33 -0.04 -0.51 0.21 40 41 42 A A A Frequencies -- 1307.2772 1318.7097 1371.3543 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2742 1.9947 1.4551 IR Inten -- 0.0002 6.0261 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 3 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 4 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 5 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 6 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 7 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.05 -0.02 0.10 0.02 -0.01 -0.03 11 1 0.00 0.00 0.00 0.02 -0.02 0.02 -0.17 -0.01 0.28 12 6 0.00 0.00 0.00 -0.05 0.02 0.10 -0.02 -0.01 0.03 13 1 0.00 0.00 0.00 0.02 0.02 0.02 0.17 -0.01 -0.28 14 6 0.00 0.00 0.01 0.01 0.12 -0.08 0.02 0.08 -0.06 15 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 -0.06 -0.36 0.27 16 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 -0.02 0.08 0.06 17 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 0.06 -0.36 -0.27 18 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.02 -0.04 -0.02 19 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 -0.11 0.24 0.09 20 6 0.00 0.00 0.00 0.05 0.05 -0.05 -0.02 -0.04 0.02 21 1 0.01 0.01 0.00 0.09 0.14 -0.09 0.11 0.24 -0.09 22 1 -0.01 0.05 0.03 -0.07 0.22 0.17 0.08 -0.24 -0.19 23 1 0.01 0.05 -0.03 -0.07 -0.23 0.18 -0.08 -0.24 0.18 43 44 45 A A A Frequencies -- 1403.4403 1453.8242 1464.5457 Red. masses -- 1.5892 2.5660 1.3329 Frc consts -- 1.8442 3.1954 1.6845 IR Inten -- 2.7750 81.0591 4.2245 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 0.06 0.21 -0.01 -0.04 -0.03 0.03 3 6 0.00 0.00 0.00 0.07 -0.21 -0.01 0.04 -0.03 -0.03 4 1 0.00 -0.04 0.00 -0.02 0.01 -0.01 0.00 0.70 0.00 5 1 -0.01 0.00 -0.01 -0.39 0.15 0.17 -0.10 0.13 0.05 6 1 0.00 -0.04 0.00 0.02 0.01 0.01 0.00 0.64 0.00 7 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 8 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 9 1 0.01 0.00 0.01 -0.38 -0.15 0.17 0.10 0.14 -0.05 10 6 -0.04 -0.04 0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 11 1 0.21 -0.05 -0.30 -0.04 -0.03 0.27 0.01 0.00 -0.01 12 6 0.04 -0.04 -0.09 0.02 0.05 -0.08 0.00 0.00 0.00 13 1 -0.21 -0.05 0.30 -0.04 0.03 0.27 -0.01 0.00 0.00 14 6 0.03 0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 15 1 -0.01 -0.24 0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 16 6 -0.03 0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 17 1 0.01 -0.24 -0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 18 6 -0.01 0.06 0.00 -0.04 0.06 0.03 0.00 0.00 0.00 19 1 0.20 -0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 -0.01 20 6 0.01 0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 21 1 -0.20 -0.39 0.16 0.05 0.07 0.00 0.00 -0.01 0.01 22 1 0.07 -0.16 -0.11 -0.02 0.24 0.17 -0.02 -0.02 0.01 23 1 -0.07 -0.16 0.11 -0.02 -0.24 0.17 0.02 -0.02 -0.01 46 47 48 A A A Frequencies -- 1482.8098 1521.1382 1540.2776 Red. masses -- 1.9115 1.1015 1.2955 Frc consts -- 2.4762 1.5017 1.8108 IR Inten -- 17.0385 1.3318 6.2128 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 2 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 3 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 4 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 5 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 6 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 7 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 10 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 11 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 12 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 13 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 14 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 15 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 16 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 17 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 18 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 19 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 20 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 21 1 0.20 0.23 -0.18 -0.01 -0.06 0.01 -0.03 -0.05 0.02 22 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 23 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 49 50 51 A A A Frequencies -- 1559.5834 1583.0550 1601.7079 Red. masses -- 2.9916 1.0961 3.6476 Frc consts -- 4.2871 1.6184 5.5134 IR Inten -- 8.0819 7.1354 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 2 6 0.00 -0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 5 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.01 6 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 7 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 1 0.09 0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 10 6 0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 0.08 0.17 11 1 0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 0.10 -0.25 12 6 0.05 0.08 -0.06 0.00 0.00 0.00 0.15 0.08 -0.17 13 1 0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 0.25 14 6 0.01 0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 15 1 0.14 0.07 0.37 -0.03 -0.04 -0.03 -0.04 -0.01 -0.23 16 6 0.01 -0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 17 1 0.14 -0.07 0.37 -0.03 0.04 -0.03 0.04 -0.01 0.23 18 6 -0.07 0.22 0.05 0.00 0.00 0.00 0.15 -0.12 -0.16 19 1 0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 0.44 0.04 20 6 -0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 -0.12 0.16 21 1 0.15 0.21 -0.10 0.00 0.00 0.00 0.09 0.45 -0.04 22 1 -0.28 -0.08 0.22 0.04 0.03 -0.03 -0.11 -0.06 0.09 23 1 -0.28 0.09 0.22 0.04 -0.03 -0.03 0.11 -0.06 -0.09 52 53 54 A A A Frequencies -- 3017.4021 3020.9641 3036.3274 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8095 IR Inten -- 20.5779 106.8720 72.4672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.19 0.00 0.82 -0.01 0.00 -0.05 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.52 0.00 -0.12 0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 6 0.03 0.02 0.04 0.00 0.00 0.00 0.02 0.02 0.04 15 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 0.19 -0.07 -0.04 16 6 -0.03 0.02 -0.04 0.00 0.00 0.00 0.02 -0.02 0.04 17 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 0.19 0.07 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.46 -0.22 0.47 -0.02 0.01 -0.01 -0.45 0.21 -0.45 23 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.02 -0.45 -0.21 -0.46 55 56 57 A A A Frequencies -- 3061.1667 3069.0886 3087.3666 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1579 6.0494 6.1417 IR Inten -- 86.3659 7.6603 35.9327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 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 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 14 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 15 1 0.06 -0.02 -0.02 -0.62 0.24 0.18 0.61 -0.24 -0.18 16 6 -0.01 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 17 1 0.06 0.02 -0.02 0.63 0.25 -0.18 0.60 0.24 -0.18 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 0.07 -0.04 0.09 0.12 -0.07 0.14 23 1 0.00 0.00 0.00 -0.06 -0.04 -0.08 0.12 0.07 0.14 58 59 60 A A A Frequencies -- 3153.4875 3159.2491 3171.8824 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9189 5.7986 49.5603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 11 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.48 -0.04 12 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 13 1 0.05 0.50 0.05 -0.07 -0.63 -0.06 0.05 0.49 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 18 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 19 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 20 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 21 1 0.25 -0.25 -0.35 -0.15 0.15 0.22 -0.25 0.25 0.36 22 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 23 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3185.8061 3290.8937 3307.6493 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7691 0.0870 1.5882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.05 3 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.04 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 -0.18 -0.44 0.54 -0.17 -0.42 0.51 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.18 -0.42 -0.52 -0.18 0.44 0.54 10 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.30 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.32 0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.32 -0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 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 -- 944.855921782.095501902.43440 X 0.99987 0.00000 -0.01598 Y -0.00001 1.00000 -0.00023 Z 0.01598 0.00023 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): 1.91007 1.01271 0.94865 1 imaginary frequencies ignored. Zero-point vibrational energy 509185.2 (Joules/Mol) 121.69818 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.69 176.98 194.41 248.89 287.75 (Kelvin) 351.42 400.50 531.83 730.66 776.19 853.08 857.00 1017.79 1072.97 1126.42 1168.28 1201.27 1208.82 1231.08 1260.11 1330.59 1364.95 1383.92 1384.81 1448.94 1456.18 1470.77 1515.93 1541.13 1575.91 1599.13 1666.35 1704.28 1704.65 1735.46 1738.16 1778.76 1868.81 1880.88 1897.33 1973.07 2019.23 2091.73 2107.15 2133.43 2188.58 2216.11 2243.89 2277.66 2304.50 4341.36 4346.49 4368.59 4404.33 4415.73 4442.03 4537.16 4545.45 4563.63 4583.66 4734.86 4758.96 Zero-point correction= 0.193938 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294731 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.600 94.085 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 23.567 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.053 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.133 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 0.431330D-73 -73.365190 -168.929594 Total V=0 0.691976D+16 15.840091 36.473157 Vib (Bot) 0.913231D-87 -87.039419 -200.415669 Vib (Bot) 1 0.208454D+01 0.319009 0.734546 Vib (Bot) 2 0.166016D+01 0.220149 0.506911 Vib (Bot) 3 0.150678D+01 0.178049 0.409973 Vib (Bot) 4 0.116383D+01 0.065889 0.151714 Vib (Bot) 5 0.997005D+00 -0.001303 -0.003000 Vib (Bot) 6 0.801222D+00 -0.096247 -0.221617 Vib (Bot) 7 0.691278D+00 -0.160347 -0.369213 Vib (Bot) 8 0.492653D+00 -0.307458 -0.707949 Vib (Bot) 9 0.321377D+00 -0.492986 -1.135142 Vib (Bot) 10 0.293828D+00 -0.531907 -1.224761 Vib (Bot) 11 0.253671D+00 -0.595730 -1.371718 Vib (Bot) 12 0.251807D+00 -0.598931 -1.379091 Vib (V=0) 0.146508D+03 2.165862 4.987081 Vib (V=0) 1 0.264366D+01 0.422206 0.972165 Vib (V=0) 2 0.223382D+01 0.349047 0.803711 Vib (V=0) 3 0.208757D+01 0.319641 0.736001 Vib (V=0) 4 0.176669D+01 0.247160 0.569106 Vib (V=0) 5 0.161536D+01 0.208268 0.479555 Vib (V=0) 6 0.144443D+01 0.159698 0.367718 Vib (V=0) 7 0.135315D+01 0.131346 0.302436 Vib (V=0) 8 0.120193D+01 0.079880 0.183930 Vib (V=0) 9 0.109438D+01 0.039167 0.090184 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640692D+06 5.806650 13.370305 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000509 0.000003298 -0.000000649 2 6 0.000056001 -0.000008845 0.000017865 3 6 -0.000049269 0.000001313 -0.000017300 4 1 0.000004132 -0.000000098 0.000002834 5 1 0.000013142 0.000000130 0.000010567 6 1 0.000000101 0.000003887 -0.000000410 7 8 0.000009433 0.000000745 0.000003993 8 8 -0.000012838 0.000002750 -0.000003221 9 1 -0.000012552 0.000000011 -0.000011752 10 6 0.000032160 -0.000009825 0.000010390 11 1 -0.000008990 -0.000001791 -0.000006952 12 6 -0.000039452 -0.000008845 -0.000009105 13 1 0.000010782 -0.000001932 0.000005206 14 6 -0.000000359 0.000003052 -0.000007590 15 1 -0.000007196 0.000001909 -0.000001844 16 6 0.000001233 0.000002300 0.000015214 17 1 0.000003111 -0.000000316 -0.000008487 18 6 -0.000028091 0.000002822 0.000006904 19 1 -0.000001591 0.000000719 -0.000001671 20 6 0.000030576 0.000006058 -0.000006419 21 1 0.000000917 0.000001262 0.000001088 22 1 -0.000001442 0.000001015 -0.000000537 23 1 -0.000000316 0.000000380 0.000001875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056001 RMS 0.000013587 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018728 RMS 0.000003663 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 --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 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 0.12444 0.12618 0.15482 0.16307 Eigenvalues --- 0.18372 0.18746 0.23372 0.24268 0.26918 Eigenvalues --- 0.27588 0.29673 0.30157 0.30787 0.32285 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41331 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R11 R8 D13 D17 D35 1 -0.56595 -0.56480 0.16962 -0.16957 -0.14505 D23 D19 D18 R5 D64 1 0.14488 0.11842 -0.11835 0.11436 0.11061 Angle between quadratic step and forces= 67.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035217 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R2 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R3 2.69172 0.00000 0.00000 0.00007 0.00007 2.69179 R4 2.69188 0.00000 0.00000 -0.00008 -0.00008 2.69180 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.63196 0.00001 0.00000 0.00024 0.00024 2.63220 R7 2.03569 0.00001 0.00000 0.00005 0.00005 2.03574 R8 4.37803 -0.00001 0.00000 -0.00208 -0.00208 4.37596 R9 2.03580 0.00000 0.00000 -0.00005 -0.00005 2.03575 R10 2.63243 -0.00001 0.00000 -0.00022 -0.00022 2.63221 R11 4.37367 0.00000 0.00000 0.00217 0.00217 4.37584 R12 4.44287 -0.00001 0.00000 -0.00172 -0.00172 4.44115 R13 4.44265 0.00000 0.00000 -0.00149 -0.00149 4.44116 R14 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R15 2.86326 -0.00001 0.00000 -0.00009 -0.00009 2.86316 R16 2.62044 -0.00002 0.00000 -0.00014 -0.00014 2.62030 R17 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R18 2.86306 0.00001 0.00000 0.00010 0.00010 2.86316 R19 2.62017 0.00002 0.00000 0.00012 0.00012 2.62029 R20 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R21 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R22 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R23 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R24 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R25 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R26 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R27 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 A1 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A2 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A3 1.91781 0.00000 0.00000 0.00007 0.00007 1.91788 A4 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A5 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A6 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87432 A7 1.90252 -0.00001 0.00000 -0.00024 -0.00024 1.90228 A8 2.21889 0.00000 0.00000 -0.00035 -0.00035 2.21854 A9 1.86381 0.00000 0.00000 0.00047 0.00047 1.86428 A10 1.99477 0.00000 0.00000 -0.00024 -0.00024 1.99452 A11 1.86542 0.00000 0.00000 0.00015 0.00015 1.86558 A12 1.54341 0.00000 0.00000 0.00071 0.00071 1.54413 A13 2.21816 0.00000 0.00000 0.00037 0.00037 2.21853 A14 1.90206 0.00001 0.00000 0.00022 0.00022 1.90228 A15 1.86479 0.00000 0.00000 -0.00048 -0.00048 1.86430 A16 1.99430 0.00000 0.00000 0.00022 0.00022 1.99452 A17 1.54486 0.00000 0.00000 -0.00071 -0.00071 1.54415 A18 1.86566 0.00000 0.00000 -0.00009 -0.00009 1.86557 A19 1.82372 0.00000 0.00000 0.00027 0.00027 1.82399 A20 1.82348 0.00000 0.00000 0.00049 0.00049 1.82398 A21 1.05509 0.00000 0.00000 0.00044 0.00044 1.05553 A22 1.86552 0.00000 0.00000 -0.00008 -0.00008 1.86544 A23 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A24 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73923 A25 1.63629 0.00000 0.00000 -0.00049 -0.00049 1.63580 A26 1.72778 0.00000 0.00000 -0.00043 -0.00043 1.72735 A27 2.01633 0.00000 0.00000 0.00011 0.00011 2.01644 A28 2.08074 0.00000 0.00000 0.00007 0.00007 2.08081 A29 2.09852 0.00000 0.00000 0.00025 0.00025 2.09877 A30 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A31 1.63532 0.00000 0.00000 0.00044 0.00044 1.63577 A32 1.72690 0.00000 0.00000 0.00042 0.00042 1.72733 A33 2.01654 0.00000 0.00000 -0.00010 -0.00010 2.01644 A34 2.08090 0.00000 0.00000 -0.00009 -0.00009 2.08082 A35 2.09899 0.00000 0.00000 -0.00021 -0.00021 2.09878 A36 1.91105 0.00000 0.00000 -0.00005 -0.00005 1.91100 A37 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96752 A38 1.87936 0.00000 0.00000 0.00011 0.00011 1.87947 A39 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A40 1.84432 0.00000 0.00000 -0.00004 -0.00004 1.84427 A41 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A42 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A43 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A44 1.91104 0.00000 0.00000 -0.00005 -0.00005 1.91099 A45 1.87953 0.00000 0.00000 -0.00006 -0.00006 1.87947 A46 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A47 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A48 1.84421 0.00000 0.00000 0.00007 0.00007 1.84427 A49 2.15598 0.00000 0.00000 -0.00030 -0.00030 2.15568 A50 2.09946 0.00000 0.00000 -0.00007 -0.00007 2.09938 A51 2.06725 0.00001 0.00000 0.00016 0.00016 2.06741 A52 2.09056 0.00000 0.00000 -0.00003 -0.00003 2.09053 A53 2.06757 -0.00001 0.00000 -0.00016 -0.00016 2.06741 A54 2.09931 0.00001 0.00000 0.00007 0.00007 2.09938 A55 2.09051 0.00000 0.00000 0.00002 0.00002 2.09053 D1 -2.59491 0.00000 0.00000 0.00039 0.00039 -2.59452 D2 2.59472 0.00000 0.00000 -0.00020 -0.00020 2.59452 D3 -0.48260 0.00000 0.00000 0.00028 0.00028 -0.48232 D4 -1.57616 0.00000 0.00000 -0.00030 -0.00030 -1.57646 D5 1.57621 0.00000 0.00000 0.00025 0.00025 1.57646 D6 0.48265 0.00000 0.00000 -0.00033 -0.00033 0.48232 D7 1.92757 0.00000 0.00000 -0.00037 -0.00037 1.92720 D8 -2.24049 0.00000 0.00000 -0.00043 -0.00043 -2.24092 D9 -0.15798 0.00000 0.00000 -0.00041 -0.00041 -0.15839 D10 -1.92803 0.00000 0.00000 0.00083 0.00083 -1.92720 D11 2.24020 0.00000 0.00000 0.00072 0.00072 2.24092 D12 0.15762 0.00000 0.00000 0.00077 0.00077 0.15839 D13 -2.50680 0.00000 0.00000 -0.00083 -0.00083 -2.50763 D14 -0.00060 0.00001 0.00000 0.00059 0.00059 -0.00001 D15 2.00941 0.00000 0.00000 0.00035 0.00035 2.00975 D16 0.00235 -0.00001 0.00000 -0.00232 -0.00232 0.00003 D17 2.50855 0.00000 0.00000 -0.00090 -0.00090 2.50766 D18 -1.76463 -0.00001 0.00000 -0.00114 -0.00114 -1.76577 D19 1.76694 -0.00001 0.00000 -0.00114 -0.00114 1.76580 D20 -2.01005 0.00000 0.00000 0.00029 0.00029 -2.00976 D21 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D22 -0.09808 -0.00001 0.00000 -0.00084 -0.00084 -0.09892 D23 -2.69629 0.00000 0.00000 0.00048 0.00048 -2.69581 D24 1.91033 0.00000 0.00000 -0.00033 -0.00033 1.91000 D25 -3.11362 0.00000 0.00000 -0.00013 -0.00013 -3.11375 D26 1.13288 0.00000 0.00000 -0.00013 -0.00013 1.13275 D27 -0.98642 0.00000 0.00000 -0.00009 -0.00009 -0.98651 D28 1.13531 0.00000 0.00000 -0.00015 -0.00015 1.13515 D29 -0.90138 0.00000 0.00000 -0.00016 -0.00016 -0.90154 D30 -3.02068 0.00000 0.00000 -0.00011 -0.00011 -3.02079 D31 -0.87087 0.00000 0.00000 -0.00015 -0.00015 -0.87102 D32 -2.90755 0.00000 0.00000 -0.00015 -0.00015 -2.90770 D33 1.25633 0.00000 0.00000 -0.00011 -0.00011 1.25622 D34 0.09904 -0.00001 0.00000 -0.00011 -0.00011 0.09893 D35 2.69461 0.00000 0.00000 0.00118 0.00118 2.69578 D36 -1.91040 0.00000 0.00000 0.00039 0.00039 -1.91001 D37 3.11392 0.00000 0.00000 -0.00015 -0.00015 3.11377 D38 -1.13258 0.00000 0.00000 -0.00015 -0.00015 -1.13273 D39 0.98661 0.00000 0.00000 -0.00009 -0.00009 0.98653 D40 0.87122 0.00000 0.00000 -0.00019 -0.00019 0.87103 D41 2.90791 0.00000 0.00000 -0.00019 -0.00019 2.90772 D42 -1.25608 0.00000 0.00000 -0.00012 -0.00012 -1.25621 D43 -1.13496 0.00000 0.00000 -0.00018 -0.00018 -1.13513 D44 0.90173 0.00000 0.00000 -0.00018 -0.00018 0.90155 D45 3.02092 0.00000 0.00000 -0.00011 -0.00011 3.02081 D46 -1.26665 0.00000 0.00000 -0.00110 -0.00110 -1.26775 D47 0.45503 0.00000 0.00000 -0.00059 -0.00059 0.45444 D48 1.26775 0.00000 0.00000 0.00004 0.00004 1.26779 D49 -0.45432 0.00000 0.00000 -0.00009 -0.00009 -0.45442 D50 -0.95886 0.00000 0.00000 0.00022 0.00022 -0.95865 D51 1.22198 0.00000 0.00000 0.00020 0.00020 1.22218 D52 -2.95606 0.00000 0.00000 0.00024 0.00024 -2.95582 D53 0.83121 0.00000 0.00000 -0.00004 -0.00004 0.83117 D54 3.01206 0.00000 0.00000 -0.00006 -0.00006 3.01200 D55 -1.16598 0.00000 0.00000 -0.00003 -0.00003 -1.16601 D56 -2.75104 0.00000 0.00000 0.00098 0.00098 -2.75006 D57 -0.57019 0.00000 0.00000 0.00096 0.00096 -0.56923 D58 1.53495 0.00000 0.00000 0.00100 0.00100 1.53595 D59 1.75955 0.00000 0.00000 0.00036 0.00036 1.75991 D60 -1.13893 0.00000 0.00000 0.00009 0.00009 -1.13884 D61 -0.09820 0.00000 0.00000 0.00065 0.00065 -0.09755 D62 -2.99668 0.00000 0.00000 0.00037 0.00037 -2.99630 D63 -2.78307 0.00000 0.00000 -0.00042 -0.00042 -2.78349 D64 0.60164 0.00000 0.00000 -0.00070 -0.00070 0.60094 D65 -1.22236 0.00000 0.00000 0.00017 0.00017 -1.22219 D66 0.95848 0.00000 0.00000 0.00016 0.00016 0.95863 D67 2.95563 0.00000 0.00000 0.00018 0.00018 2.95581 D68 -3.01194 0.00000 0.00000 -0.00006 -0.00006 -3.01201 D69 -0.83111 0.00000 0.00000 -0.00007 -0.00007 -0.83118 D70 1.16605 0.00000 0.00000 -0.00006 -0.00006 1.16599 D71 0.56829 0.00000 0.00000 0.00089 0.00089 0.56918 D72 2.74913 0.00000 0.00000 0.00088 0.00088 2.75001 D73 -1.53690 0.00000 0.00000 0.00090 0.00090 -1.53600 D74 1.13872 0.00000 0.00000 0.00010 0.00010 1.13882 D75 -1.76036 0.00000 0.00000 0.00042 0.00042 -1.75994 D76 2.99592 0.00000 0.00000 0.00037 0.00037 2.99629 D77 0.09684 0.00000 0.00000 0.00068 0.00068 0.09752 D78 -0.60028 0.00000 0.00000 -0.00063 -0.00063 -0.60091 D79 2.78382 0.00000 0.00000 -0.00031 -0.00031 2.78351 D80 1.77021 0.00000 0.00000 0.00100 0.00100 1.77121 D81 -0.42140 0.00000 0.00000 0.00106 0.00106 -0.42034 D82 -2.49334 0.00000 0.00000 0.00108 0.00108 -2.49226 D83 0.00103 0.00000 0.00000 -0.00100 -0.00100 0.00003 D84 -2.15900 0.00000 0.00000 -0.00096 -0.00096 -2.15996 D85 2.09027 0.00000 0.00000 -0.00105 -0.00105 2.08921 D86 2.16109 0.00000 0.00000 -0.00107 -0.00107 2.16002 D87 0.00106 0.00000 0.00000 -0.00103 -0.00103 0.00003 D88 -2.03286 0.00000 0.00000 -0.00112 -0.00112 -2.03398 D89 -2.08804 0.00000 0.00000 -0.00110 -0.00110 -2.08915 D90 2.03511 0.00000 0.00000 -0.00107 -0.00107 2.03405 D91 0.00119 0.00000 0.00000 -0.00116 -0.00116 0.00004 D92 -1.77175 0.00000 0.00000 0.00049 0.00049 -1.77127 D93 0.41980 0.00000 0.00000 0.00049 0.00049 0.42029 D94 2.49166 0.00000 0.00000 0.00055 0.00055 2.49221 D95 -0.00059 0.00001 0.00000 0.00058 0.00058 -0.00001 D96 2.89975 0.00000 0.00000 0.00027 0.00027 2.90002 D97 -2.90034 0.00000 0.00000 0.00031 0.00031 -2.90003 D98 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001514 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-7.082339D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,6) 1.098 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,8) 1.4245 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3928 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0772 -DE/DX = 0.0 ! ! R8 R(2,12) 2.3168 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,7) 1.393 -DE/DX = 0.0 ! ! R11 R(3,10) 2.3144 -DE/DX = 0.0 ! ! R12 R(4,15) 2.3511 -DE/DX = 0.0 ! ! R13 R(4,17) 2.351 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R15 R(10,14) 1.5152 -DE/DX = 0.0 ! ! R16 R(10,18) 1.3867 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R18 R(12,16) 1.5151 -DE/DX = 0.0 ! ! R19 R(12,20) 1.3865 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0955 -DE/DX = 0.0 ! ! R21 R(14,16) 1.5582 -DE/DX = 0.0 ! ! R22 R(14,23) 1.0989 -DE/DX = 0.0 ! ! R23 R(16,17) 1.0956 -DE/DX = 0.0 ! ! R24 R(16,22) 1.0989 -DE/DX = 0.0 ! ! R25 R(18,19) 1.0883 -DE/DX = 0.0 ! ! R26 R(18,20) 1.4078 -DE/DX = 0.0 ! ! R27 R(20,21) 1.0883 -DE/DX = 0.0 ! ! A1 A(4,1,6) 110.0593 -DE/DX = 0.0 ! ! A2 A(4,1,7) 109.8909 -DE/DX = 0.0 ! ! A3 A(4,1,8) 109.8826 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.7907 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.784 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.3917 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.0066 -DE/DX = 0.0 ! ! A8 A(3,2,9) 127.133 -DE/DX = 0.0 ! ! A9 A(3,2,12) 106.7885 -DE/DX = 0.0 ! ! A10 A(8,2,9) 114.2917 -DE/DX = 0.0 ! ! A11 A(8,2,12) 106.8809 -DE/DX = 0.0 ! ! A12 A(9,2,12) 88.4311 -DE/DX = 0.0 ! ! A13 A(2,3,5) 127.091 -DE/DX = 0.0 ! ! A14 A(2,3,7) 108.9798 -DE/DX = 0.0 ! ! A15 A(2,3,10) 106.8443 -DE/DX = 0.0 ! ! A16 A(5,3,7) 114.2649 -DE/DX = 0.0 ! ! A17 A(5,3,10) 88.5138 -DE/DX = 0.0 ! ! A18 A(7,3,10) 106.8944 -DE/DX = 0.0 ! ! A19 A(1,4,15) 104.4913 -DE/DX = 0.0 ! ! A20 A(1,4,17) 104.478 -DE/DX = 0.0 ! ! A21 A(15,4,17) 60.4522 -DE/DX = 0.0 ! ! A22 A(1,7,3) 106.8863 -DE/DX = 0.0 ! ! A23 A(1,8,2) 106.8814 -DE/DX = 0.0 ! ! A24 A(3,10,11) 99.6523 -DE/DX = 0.0 ! ! A25 A(3,10,14) 93.7528 -DE/DX = 0.0 ! ! A26 A(3,10,18) 98.9944 -DE/DX = 0.0 ! ! A27 A(11,10,14) 115.527 -DE/DX = 0.0 ! ! A28 A(11,10,18) 119.2179 -DE/DX = 0.0 ! ! A29 A(14,10,18) 120.2366 -DE/DX = 0.0 ! ! A30 A(2,12,13) 99.6501 -DE/DX = 0.0 ! ! A31 A(2,12,16) 93.6972 -DE/DX = 0.0 ! ! A32 A(2,12,20) 98.9442 -DE/DX = 0.0 ! ! A33 A(13,12,16) 115.5391 -DE/DX = 0.0 ! ! A34 A(13,12,20) 119.2269 -DE/DX = 0.0 ! ! A35 A(16,12,20) 120.2633 -DE/DX = 0.0 ! ! A36 A(10,14,15) 109.4952 -DE/DX = 0.0 ! ! A37 A(10,14,16) 112.7321 -DE/DX = 0.0 ! ! A38 A(10,14,23) 107.6792 -DE/DX = 0.0 ! ! A39 A(15,14,16) 111.6633 -DE/DX = 0.0 ! ! A40 A(15,14,23) 105.6715 -DE/DX = 0.0 ! ! A41 A(16,14,23) 109.2798 -DE/DX = 0.0 ! ! A42 A(4,15,14) 123.5111 -DE/DX = 0.0 ! ! A43 A(12,16,14) 112.7287 -DE/DX = 0.0 ! ! A44 A(12,16,17) 109.4945 -DE/DX = 0.0 ! ! A45 A(12,16,22) 107.6894 -DE/DX = 0.0 ! ! A46 A(14,16,17) 111.6652 -DE/DX = 0.0 ! ! A47 A(14,16,22) 109.2784 -DE/DX = 0.0 ! ! A48 A(17,16,22) 105.6653 -DE/DX = 0.0 ! ! A49 A(4,17,16) 123.5284 -DE/DX = 0.0 ! ! A50 A(10,18,19) 120.29 -DE/DX = 0.0 ! ! A51 A(10,18,20) 118.4445 -DE/DX = 0.0 ! ! A52 A(19,18,20) 119.7804 -DE/DX = 0.0 ! ! A53 A(12,20,18) 118.463 -DE/DX = 0.0 ! ! A54 A(12,20,21) 120.2818 -DE/DX = 0.0 ! ! A55 A(18,20,21) 119.7777 -DE/DX = 0.0 ! ! D1 D(6,1,4,15) -148.6772 -DE/DX = 0.0 ! ! D2 D(6,1,4,17) 148.6664 -DE/DX = 0.0 ! ! D3 D(7,1,4,15) -27.6507 -DE/DX = 0.0 ! ! D4 D(7,1,4,17) -90.3072 -DE/DX = 0.0 ! ! D5 D(8,1,4,15) 90.31 -DE/DX = 0.0 ! ! D6 D(8,1,4,17) 27.6536 -DE/DX = 0.0 ! ! D7 D(4,1,7,3) 110.4417 -DE/DX = 0.0 ! ! D8 D(6,1,7,3) -128.3705 -DE/DX = 0.0 ! ! D9 D(8,1,7,3) -9.0519 -DE/DX = 0.0 ! ! D10 D(4,1,8,2) -110.468 -DE/DX = 0.0 ! ! D11 D(6,1,8,2) 128.3538 -DE/DX = 0.0 ! ! D12 D(7,1,8,2) 9.0309 -DE/DX = 0.0 ! ! D13 D(8,2,3,5) -143.629 -DE/DX = 0.0 ! ! D14 D(8,2,3,7) -0.0343 -DE/DX = 0.0 ! ! D15 D(8,2,3,10) 115.1304 -DE/DX = 0.0 ! ! D16 D(9,2,3,5) 0.1349 -DE/DX = 0.0 ! ! D17 D(9,2,3,7) 143.7296 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) -101.1057 -DE/DX = 0.0 ! ! D19 D(12,2,3,5) 101.2379 -DE/DX = 0.0 ! ! D20 D(12,2,3,7) -115.1674 -DE/DX = 0.0 ! ! D21 D(12,2,3,10) -0.0026 -DE/DX = 0.0 ! ! D22 D(3,2,8,1) -5.6196 -DE/DX = 0.0 ! ! D23 D(9,2,8,1) -154.4861 -DE/DX = 0.0 ! ! D24 D(12,2,8,1) 109.4538 -DE/DX = 0.0 ! ! D25 D(3,2,12,13) -178.3974 -DE/DX = 0.0 ! ! D26 D(3,2,12,16) 64.9093 -DE/DX = 0.0 ! ! D27 D(3,2,12,20) -56.5178 -DE/DX = 0.0 ! ! D28 D(8,2,12,13) 65.0482 -DE/DX = 0.0 ! ! D29 D(8,2,12,16) -51.6451 -DE/DX = 0.0 ! ! D30 D(8,2,12,20) -173.0722 -DE/DX = 0.0 ! ! D31 D(9,2,12,13) -49.8973 -DE/DX = 0.0 ! ! D32 D(9,2,12,16) -166.5906 -DE/DX = 0.0 ! ! D33 D(9,2,12,20) 71.9823 -DE/DX = 0.0 ! ! D34 D(2,3,7,1) 5.6744 -DE/DX = 0.0 ! ! D35 D(5,3,7,1) 154.3895 -DE/DX = 0.0 ! ! D36 D(10,3,7,1) -109.458 -DE/DX = 0.0 ! ! D37 D(2,3,10,11) 178.4144 -DE/DX = 0.0 ! ! D38 D(2,3,10,14) -64.892 -DE/DX = 0.0 ! ! D39 D(2,3,10,18) 56.5287 -DE/DX = 0.0 ! ! D40 D(5,3,10,11) 49.9173 -DE/DX = 0.0 ! ! D41 D(5,3,10,14) 166.611 -DE/DX = 0.0 ! ! D42 D(5,3,10,18) -71.9683 -DE/DX = 0.0 ! ! D43 D(7,3,10,11) -65.0282 -DE/DX = 0.0 ! ! D44 D(7,3,10,14) 51.6654 -DE/DX = 0.0 ! ! D45 D(7,3,10,18) 173.0862 -DE/DX = 0.0 ! ! D46 D(1,4,15,14) -72.5737 -DE/DX = 0.0 ! ! D47 D(17,4,15,14) 26.0715 -DE/DX = 0.0 ! ! D48 D(1,4,17,16) 72.6369 -DE/DX = 0.0 ! ! D49 D(15,4,17,16) -26.0309 -DE/DX = 0.0 ! ! D50 D(3,10,14,15) -54.9388 -DE/DX = 0.0 ! ! D51 D(3,10,14,16) 70.0145 -DE/DX = 0.0 ! ! D52 D(3,10,14,23) -169.3697 -DE/DX = 0.0 ! ! D53 D(11,10,14,15) 47.6251 -DE/DX = 0.0 ! ! D54 D(11,10,14,16) 172.5784 -DE/DX = 0.0 ! ! D55 D(11,10,14,23) -66.8058 -DE/DX = 0.0 ! ! D56 D(18,10,14,15) -157.623 -DE/DX = 0.0 ! ! D57 D(18,10,14,16) -32.6697 -DE/DX = 0.0 ! ! D58 D(18,10,14,23) 87.9461 -DE/DX = 0.0 ! ! D59 D(3,10,18,19) 100.8148 -DE/DX = 0.0 ! ! D60 D(3,10,18,20) -65.256 -DE/DX = 0.0 ! ! D61 D(11,10,18,19) -5.6263 -DE/DX = 0.0 ! ! D62 D(11,10,18,20) -171.697 -DE/DX = 0.0 ! ! D63 D(14,10,18,19) -159.4579 -DE/DX = 0.0 ! ! D64 D(14,10,18,20) 34.4714 -DE/DX = 0.0 ! ! D65 D(2,12,16,14) -70.036 -DE/DX = 0.0 ! ! D66 D(2,12,16,17) 54.9167 -DE/DX = 0.0 ! ! D67 D(2,12,16,22) 169.3453 -DE/DX = 0.0 ! ! D68 D(13,12,16,14) -172.5716 -DE/DX = 0.0 ! ! D69 D(13,12,16,17) -47.6189 -DE/DX = 0.0 ! ! D70 D(13,12,16,22) 66.8097 -DE/DX = 0.0 ! ! D71 D(20,12,16,14) 32.5605 -DE/DX = 0.0 ! ! D72 D(20,12,16,17) 157.5133 -DE/DX = 0.0 ! ! D73 D(20,12,16,22) -88.0581 -DE/DX = 0.0 ! ! D74 D(2,12,20,18) 65.2439 -DE/DX = 0.0 ! ! D75 D(2,12,20,21) -100.8613 -DE/DX = 0.0 ! ! D76 D(13,12,20,18) 171.6537 -DE/DX = 0.0 ! ! D77 D(13,12,20,21) 5.5485 -DE/DX = 0.0 ! ! D78 D(16,12,20,18) -34.3935 -DE/DX = 0.0 ! ! D79 D(16,12,20,21) 159.5013 -DE/DX = 0.0 ! ! D80 D(10,14,15,4) 101.4256 -DE/DX = 0.0 ! ! D81 D(16,14,15,4) -24.1445 -DE/DX = 0.0 ! ! D82 D(23,14,15,4) -142.858 -DE/DX = 0.0 ! ! D83 D(10,14,16,12) 0.0588 -DE/DX = 0.0 ! ! D84 D(10,14,16,17) -123.7015 -DE/DX = 0.0 ! ! D85 D(10,14,16,22) 119.7634 -DE/DX = 0.0 ! ! D86 D(15,14,16,12) 123.8213 -DE/DX = 0.0 ! ! D87 D(15,14,16,17) 0.0609 -DE/DX = 0.0 ! ! D88 D(15,14,16,22) -116.4742 -DE/DX = 0.0 ! ! D89 D(23,14,16,12) -119.6362 -DE/DX = 0.0 ! ! D90 D(23,14,16,17) 116.6035 -DE/DX = 0.0 ! ! D91 D(23,14,16,22) 0.0684 -DE/DX = 0.0 ! ! D92 D(12,16,17,4) -101.5139 -DE/DX = 0.0 ! ! D93 D(14,16,17,4) 24.0527 -DE/DX = 0.0 ! ! D94 D(22,16,17,4) 142.7615 -DE/DX = 0.0 ! ! D95 D(10,18,20,12) -0.0337 -DE/DX = 0.0 ! ! D96 D(10,18,20,21) 166.1434 -DE/DX = 0.0 ! ! D97 D(19,18,20,12) -166.1773 -DE/DX = 0.0 ! ! D98 D(19,18,20,21) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d)|C9H12O2|DR1615|28- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.4317008243,-0.0001294336,0.3 348196625|C,-0.7400683129,-0.6942311647,-0.998529751|C,-0.7396164246,0 .6949856434,-0.997775869|H,-2.2646144436,-0.0006076847,1.4206985225|H, -0.4603659341,1.345035821,-1.8101954974|H,-3.508376914,-0.0001436154,0 .1194491024|O,-1.8231705475,1.1479897284,-0.2486383282|O,-1.8231009342 ,-1.1478796167,-0.2494898505|H,-0.4594983882,-1.3441781243,-1.81050252 7|C,1.1753135401,1.3644204195,0.1164775771|H,1.0728518657,2.4446169636 ,0.022881598|C,1.1769515604,-1.364628858,0.1163477327|H,1.0748213495,- 2.4447671592,0.0218199329|C,0.7294206734,0.7785611926,1.4407473484|H,- 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THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 9 minutes 45.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 14:12:31 2017.