Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7308. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 2 Attempt 2\Exo\lb3714_ex2_exo_ts_b3lyp_631g.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.32198 0.69659 0. C -2.32226 -2.01305 0.00026 C -4.04448 0.04207 -1.09723 H -3.78418 0.75812 -1.85337 C -4.04451 -1.35877 -1.09702 H -3.78433 -2.07502 -1.85302 H -2.48174 -3.0869 -0.0925 H -2.4813 1.77044 -0.09299 C -2.71323 -1.42854 1.33362 H -3.70466 -1.81828 1.64045 H -1.99459 -1.80031 2.09371 C -2.71308 0.11242 1.33347 H -3.70444 0.5024 1.64021 H -1.99438 0.4842 2.09349 C -1.39277 0.04477 -0.8035 H -0.79806 0.58974 -1.52966 C -1.3929 -1.36156 -0.80335 H -0.79826 -1.9068 -1.52938 O -5.11354 0.50683 -0.29979 O -5.11365 -1.82322 -0.29948 C -5.77765 -0.6581 0.25816 H -5.63479 -0.65795 1.34639 H -6.81957 -0.65809 -0.08887 Add virtual bond connecting atoms C3 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C5 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H13 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1446 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5074 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.1444 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.3907 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.4008 calculate D2E/DX2 analytically ! ! R11 R(3,19) 1.4124 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(5,20) 1.4124 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1086 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1101 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R17 R(10,22) 2.2712 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.1086 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.1101 calculate D2E/DX2 analytically ! ! R20 R(13,22) 2.2713 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0853 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4063 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0853 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 98.0294 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 97.2341 calculate D2E/DX2 analytically ! ! A3 A(3,1,15) 95.6245 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 114.8028 calculate D2E/DX2 analytically ! ! A5 A(8,1,15) 120.6867 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 120.1869 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 98.0245 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 97.2385 calculate D2E/DX2 analytically ! ! A9 A(5,2,17) 95.6302 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 114.8024 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 120.6857 calculate D2E/DX2 analytically ! ! A12 A(9,2,17) 120.186 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 87.8245 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.7666 calculate D2E/DX2 analytically ! ! A15 A(1,3,19) 102.6299 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 131.8497 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 111.2089 calculate D2E/DX2 analytically ! ! A18 A(5,3,19) 109.2057 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 107.7687 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 87.829 calculate D2E/DX2 analytically ! ! A21 A(2,5,20) 102.6318 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 131.8473 calculate D2E/DX2 analytically ! ! A23 A(3,5,20) 109.2046 calculate D2E/DX2 analytically ! ! A24 A(6,5,20) 111.2077 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.9041 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 107.9314 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 112.8075 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.765 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.5896 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 109.5659 calculate D2E/DX2 analytically ! ! A31 A(9,10,22) 122.9958 calculate D2E/DX2 analytically ! ! A32 A(1,12,9) 112.8079 calculate D2E/DX2 analytically ! ! A33 A(1,12,13) 109.9045 calculate D2E/DX2 analytically ! ! A34 A(1,12,14) 107.9309 calculate D2E/DX2 analytically ! ! A35 A(9,12,13) 110.5894 calculate D2E/DX2 analytically ! ! A36 A(9,12,14) 109.5657 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 105.7651 calculate D2E/DX2 analytically ! ! A38 A(12,13,22) 122.9898 calculate D2E/DX2 analytically ! ! A39 A(1,15,16) 121.1544 calculate D2E/DX2 analytically ! ! A40 A(1,15,17) 117.9436 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 120.1478 calculate D2E/DX2 analytically ! ! A42 A(2,17,15) 117.9428 calculate D2E/DX2 analytically ! ! A43 A(2,17,18) 121.1545 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 120.1484 calculate D2E/DX2 analytically ! ! A45 A(3,19,21) 107.402 calculate D2E/DX2 analytically ! ! A46 A(5,20,21) 107.402 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6728 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7399 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.2058 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.7404 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.2059 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8996 calculate D2E/DX2 analytically ! ! A53 A(10,22,13) 61.4449 calculate D2E/DX2 analytically ! ! A54 A(10,22,21) 103.8229 calculate D2E/DX2 analytically ! ! A55 A(13,22,21) 103.8243 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) 46.8435 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -179.6114 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,19) -64.41 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 163.264 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -63.1909 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,19) 52.0104 calculate D2E/DX2 analytically ! ! D7 D(15,1,3,4) -75.2824 calculate D2E/DX2 analytically ! ! D8 D(15,1,3,5) 58.2627 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,19) 173.4641 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 67.2229 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -56.6948 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -171.5846 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) 169.5662 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 45.6485 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -69.2413 calculate D2E/DX2 analytically ! ! D16 D(15,1,12,9) -33.621 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,13) -157.5386 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,14) 87.5716 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) 103.6054 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) -66.4589 calculate D2E/DX2 analytically ! ! D21 D(8,1,15,16) 0.7992 calculate D2E/DX2 analytically ! ! D22 D(8,1,15,17) -169.2652 calculate D2E/DX2 analytically ! ! D23 D(12,1,15,16) -154.6428 calculate D2E/DX2 analytically ! ! D24 D(12,1,15,17) 35.2928 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) 179.6119 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) -46.8432 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,20) 64.4102 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 63.192 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -163.2632 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,20) -52.0097 calculate D2E/DX2 analytically ! ! D31 D(17,2,5,3) -58.2629 calculate D2E/DX2 analytically ! ! D32 D(17,2,5,6) 75.282 calculate D2E/DX2 analytically ! ! D33 D(17,2,5,20) -173.4646 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 56.6878 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 171.5775 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -67.2296 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -45.6521 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 69.2376 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) -169.5695 calculate D2E/DX2 analytically ! ! D40 D(17,2,9,10) 157.5409 calculate D2E/DX2 analytically ! ! D41 D(17,2,9,11) -87.5694 calculate D2E/DX2 analytically ! ! D42 D(17,2,9,12) 33.6235 calculate D2E/DX2 analytically ! ! D43 D(5,2,17,15) 66.4636 calculate D2E/DX2 analytically ! ! D44 D(5,2,17,18) -103.5997 calculate D2E/DX2 analytically ! ! D45 D(7,2,17,15) 169.2675 calculate D2E/DX2 analytically ! ! D46 D(7,2,17,18) -0.7959 calculate D2E/DX2 analytically ! ! D47 D(9,2,17,15) -35.2966 calculate D2E/DX2 analytically ! ! D48 D(9,2,17,18) 154.6401 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) -0.0001 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) -103.5092 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,20) 110.7809 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) 103.5019 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) -0.0073 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,20) -145.7171 calculate D2E/DX2 analytically ! ! D55 D(19,3,5,2) -110.7785 calculate D2E/DX2 analytically ! ! D56 D(19,3,5,6) 145.7124 calculate D2E/DX2 analytically ! ! D57 D(19,3,5,20) 0.0025 calculate D2E/DX2 analytically ! ! D58 D(1,3,19,21) -112.0865 calculate D2E/DX2 analytically ! ! D59 D(4,3,19,21) 155.3214 calculate D2E/DX2 analytically ! ! D60 D(5,3,19,21) 2.0677 calculate D2E/DX2 analytically ! ! D61 D(2,5,20,21) 112.0852 calculate D2E/DX2 analytically ! ! D62 D(3,5,20,21) -2.0717 calculate D2E/DX2 analytically ! ! D63 D(6,5,20,21) -155.3174 calculate D2E/DX2 analytically ! ! D64 D(2,9,10,22) -98.6486 calculate D2E/DX2 analytically ! ! D65 D(11,9,10,22) 145.0908 calculate D2E/DX2 analytically ! ! D66 D(12,9,10,22) 26.5502 calculate D2E/DX2 analytically ! ! D67 D(2,9,12,1) -0.001 calculate D2E/DX2 analytically ! ! D68 D(2,9,12,13) 123.5383 calculate D2E/DX2 analytically ! ! D69 D(2,9,12,14) -120.2599 calculate D2E/DX2 analytically ! ! D70 D(10,9,12,1) -123.5397 calculate D2E/DX2 analytically ! ! D71 D(10,9,12,13) -0.0004 calculate D2E/DX2 analytically ! ! D72 D(10,9,12,14) 116.2014 calculate D2E/DX2 analytically ! ! D73 D(11,9,12,1) 120.2585 calculate D2E/DX2 analytically ! ! D74 D(11,9,12,13) -116.2023 calculate D2E/DX2 analytically ! ! D75 D(11,9,12,14) -0.0005 calculate D2E/DX2 analytically ! ! D76 D(9,10,22,13) -29.1254 calculate D2E/DX2 analytically ! ! D77 D(9,10,22,21) 69.2843 calculate D2E/DX2 analytically ! ! D78 D(1,12,13,22) 98.6539 calculate D2E/DX2 analytically ! ! D79 D(9,12,13,22) -26.5456 calculate D2E/DX2 analytically ! ! D80 D(14,12,13,22) -145.0858 calculate D2E/DX2 analytically ! ! D81 D(12,13,22,10) 29.123 calculate D2E/DX2 analytically ! ! D82 D(12,13,22,21) -69.2843 calculate D2E/DX2 analytically ! ! D83 D(1,15,17,2) 0.0022 calculate D2E/DX2 analytically ! ! D84 D(1,15,17,18) 170.1694 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,2) -170.1661 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) 0.0011 calculate D2E/DX2 analytically ! ! D87 D(3,19,21,20) -3.2736 calculate D2E/DX2 analytically ! ! D88 D(3,19,21,22) 113.8404 calculate D2E/DX2 analytically ! ! D89 D(3,19,21,23) -119.4946 calculate D2E/DX2 analytically ! ! D90 D(5,20,21,19) 3.2751 calculate D2E/DX2 analytically ! ! D91 D(5,20,21,22) -113.8386 calculate D2E/DX2 analytically ! ! D92 D(5,20,21,23) 119.496 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,10) -89.6365 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,13) -26.1493 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,10) 26.1506 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,13) 89.6377 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,10) 148.2573 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,13) -148.2555 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 -2.321981 0.696594 0.000000 2 6 0 -2.322260 -2.013052 0.000257 3 6 0 -4.044480 0.042069 -1.097225 4 1 0 -3.784175 0.758116 -1.853368 5 6 0 -4.044513 -1.358771 -1.097019 6 1 0 -3.784327 -2.075023 -1.853016 7 1 0 -2.481736 -3.086899 -0.092499 8 1 0 -2.481302 1.770439 -0.092994 9 6 0 -2.713227 -1.428545 1.333619 10 1 0 -3.704661 -1.818282 1.640452 11 1 0 -1.994593 -1.800309 2.093710 12 6 0 -2.713080 0.112421 1.333465 13 1 0 -3.704442 0.502404 1.640214 14 1 0 -1.994380 0.484196 2.093490 15 6 0 -1.392773 0.044767 -0.803500 16 1 0 -0.798057 0.589738 -1.529656 17 6 0 -1.392895 -1.361564 -0.803354 18 1 0 -0.798264 -1.906796 -1.529379 19 8 0 -5.113543 0.506828 -0.299787 20 8 0 -5.113654 -1.823224 -0.299476 21 6 0 -5.777650 -0.658096 0.258158 22 1 0 -5.634794 -0.657953 1.346387 23 1 0 -6.819570 -0.658092 -0.088866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709646 0.000000 3 C 2.144600 2.897245 0.000000 4 H 2.361518 3.640397 1.073422 0.000000 5 C 2.897429 2.144354 1.400840 2.262974 0.000000 6 H 3.640602 2.361377 2.262958 2.833139 1.073427 7 H 3.787994 1.089580 3.638967 4.425059 2.537274 8 H 1.089575 3.787980 2.537571 2.412715 3.639183 9 C 2.539258 1.507434 3.137506 4.010649 2.772218 10 H 3.305675 2.153882 3.327350 4.341765 2.796497 11 H 3.274955 2.129594 4.216451 5.032650 3.818099 12 C 1.507430 2.539256 2.772333 3.423459 3.137574 13 H 2.153883 3.305663 2.796624 3.503835 3.327471 14 H 2.129586 3.274962 3.818252 4.342360 4.216506 15 C 1.390654 2.396788 2.667926 2.707378 3.014597 16 H 2.161853 3.382062 3.320572 3.008329 3.810950 17 C 2.396788 1.390664 3.014540 3.363598 2.667832 18 H 3.382063 2.161860 3.810873 4.015270 3.320452 19 O 2.814019 3.772411 1.412375 2.060092 2.293221 20 O 3.772613 2.813851 2.293219 3.293237 1.412393 21 C 3.720683 3.720502 2.308933 3.230811 2.308942 22 H 3.823910 3.823773 2.998394 3.958342 2.998395 23 H 4.698019 4.697835 3.034491 3.785860 3.034512 6 7 8 9 10 6 H 0.000000 7 H 2.412479 0.000000 8 H 4.425283 4.857338 0.000000 9 C 3.423424 2.199441 3.510344 0.000000 10 H 3.503795 2.471448 4.168976 1.108595 0.000000 11 H 4.342265 2.583047 4.215306 1.110127 1.769208 12 C 4.010753 3.510348 2.199439 1.540966 2.192051 13 H 4.341908 4.168981 2.471436 2.192047 2.320686 14 H 5.032735 4.215303 2.583065 2.180074 2.903741 15 C 3.363707 3.390973 2.160476 2.912306 3.845605 16 H 4.015386 4.291603 2.508260 3.992454 4.929147 17 C 2.707353 2.160479 3.390971 2.512850 3.394855 18 H 3.008258 2.508255 4.291605 3.477437 4.301489 19 O 3.293219 4.459176 2.927143 3.489298 3.340002 20 O 2.060097 2.926894 4.459409 2.929986 2.397625 21 C 3.230801 4.109148 4.109380 3.337798 2.748464 22 H 3.958345 4.232251 4.232425 3.021511 2.271178 23 H 3.785845 4.971511 4.971755 4.413515 3.746897 11 12 13 14 15 11 H 0.000000 12 C 2.180076 0.000000 13 H 2.903744 1.108594 0.000000 14 H 2.284505 1.110128 1.769210 0.000000 15 C 3.487165 2.512848 3.394847 2.991251 0.000000 16 H 4.502533 3.477443 4.301485 3.817003 1.085349 17 C 2.991240 2.912304 3.845601 3.487165 1.406331 18 H 3.816977 3.992447 4.929141 4.502523 2.165396 19 O 4.558460 2.930067 2.397747 3.931598 3.783035 20 O 3.931464 3.489409 3.340183 4.558546 4.193851 21 C 4.357226 3.337899 2.748642 4.357339 4.565992 22 H 3.887741 3.021598 2.271348 3.887838 4.807346 23 H 5.417444 4.413613 3.747064 5.417560 5.518590 16 17 18 19 20 16 H 0.000000 17 C 2.165393 0.000000 18 H 2.496534 1.085346 0.000000 19 O 4.488081 4.193768 5.095008 0.000000 20 O 5.095106 3.782998 4.488010 2.330052 0.000000 21 C 5.435965 4.565934 5.435883 1.452373 1.452367 22 H 5.763886 4.807303 5.763824 2.082860 2.082861 23 H 6.315978 5.518529 6.315890 2.076549 2.076545 21 22 23 21 C 0.000000 22 H 1.097566 0.000000 23 H 1.098191 1.861087 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094300 -1.354822 0.100893 2 6 0 -1.094021 1.354824 0.101150 3 6 0 0.628199 -0.700297 -0.996332 4 1 0 0.367894 -1.416344 -1.752475 5 6 0 0.628232 0.700543 -0.996126 6 1 0 0.368046 1.416795 -1.752123 7 1 0 -0.934545 2.428671 0.008394 8 1 0 -0.934979 -2.428667 0.007899 9 6 0 -0.703054 0.770317 1.434512 10 1 0 0.288380 1.160054 1.741345 11 1 0 -1.421688 1.142081 2.194603 12 6 0 -0.703201 -0.770649 1.434358 13 1 0 0.288161 -1.160632 1.741107 14 1 0 -1.421901 -1.142424 2.194383 15 6 0 -2.023508 -0.702995 -0.702607 16 1 0 -2.618224 -1.247966 -1.428763 17 6 0 -2.023386 0.703336 -0.702461 18 1 0 -2.618017 1.248568 -1.428486 19 8 0 1.697262 -1.165056 -0.198894 20 8 0 1.697373 1.164996 -0.198583 21 6 0 2.361369 -0.000132 0.359051 22 1 0 2.218513 -0.000275 1.447280 23 1 0 3.403289 -0.000135 0.012027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000441 1.0978130 1.0231877 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4929289681 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.71D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.499622192 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.32D-01 1.85D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.14D-02 3.43D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.87D-04 2.04D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 9.07D-07 1.30D-04. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.65D-09 5.40D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.67D-12 1.61D-07. 6 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.67D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17098 -19.17098 -10.29395 -10.24172 -10.24119 Alpha occ. eigenvalues -- -10.18863 -10.18860 -10.18105 -10.18086 -10.16720 Alpha occ. eigenvalues -- -10.16668 -1.08843 -0.99971 -0.83547 -0.76065 Alpha occ. eigenvalues -- -0.73430 -0.73252 -0.64124 -0.61216 -0.59932 Alpha occ. eigenvalues -- -0.58697 -0.52703 -0.51101 -0.49296 -0.47012 Alpha occ. eigenvalues -- -0.44257 -0.44227 -0.43475 -0.40685 -0.39897 Alpha occ. eigenvalues -- -0.38826 -0.38552 -0.37202 -0.35590 -0.34743 Alpha occ. eigenvalues -- -0.32431 -0.31720 -0.31335 -0.27962 -0.20300 Alpha occ. eigenvalues -- -0.18441 Alpha virt. eigenvalues -- -0.00012 0.01688 0.07995 0.10680 0.11284 Alpha virt. eigenvalues -- 0.12073 0.12476 0.13249 0.14405 0.14628 Alpha virt. eigenvalues -- 0.16372 0.16800 0.17534 0.19147 0.19190 Alpha virt. eigenvalues -- 0.20298 0.22831 0.23497 0.24211 0.25173 Alpha virt. eigenvalues -- 0.30800 0.31194 0.32586 0.35716 0.43453 Alpha virt. eigenvalues -- 0.46899 0.47320 0.48715 0.51055 0.51836 Alpha virt. eigenvalues -- 0.54053 0.54075 0.55056 0.56053 0.57138 Alpha virt. eigenvalues -- 0.60166 0.61518 0.62793 0.64116 0.67546 Alpha virt. eigenvalues -- 0.68293 0.70208 0.71524 0.73885 0.76146 Alpha virt. eigenvalues -- 0.77037 0.78963 0.79361 0.79976 0.82183 Alpha virt. eigenvalues -- 0.83524 0.83811 0.84418 0.86194 0.86468 Alpha virt. eigenvalues -- 0.87179 0.87509 0.87976 0.90291 0.90822 Alpha virt. eigenvalues -- 0.92311 0.93556 0.99401 0.99974 1.01848 Alpha virt. eigenvalues -- 1.02578 1.07832 1.08864 1.11294 1.17071 Alpha virt. eigenvalues -- 1.17637 1.21181 1.22002 1.27046 1.27308 Alpha virt. eigenvalues -- 1.33341 1.34014 1.36825 1.39069 1.39575 Alpha virt. eigenvalues -- 1.44399 1.44531 1.47319 1.49364 1.57978 Alpha virt. eigenvalues -- 1.58882 1.61619 1.66091 1.70212 1.70260 Alpha virt. eigenvalues -- 1.72155 1.72808 1.76999 1.80711 1.84710 Alpha virt. eigenvalues -- 1.85555 1.86997 1.89889 1.91281 1.91393 Alpha virt. eigenvalues -- 1.91752 1.92085 1.94472 1.94765 1.96209 Alpha virt. eigenvalues -- 1.99030 2.00951 2.02047 2.05291 2.06068 Alpha virt. eigenvalues -- 2.06309 2.06699 2.08338 2.13529 2.15161 Alpha virt. eigenvalues -- 2.21537 2.25504 2.26585 2.27569 2.28557 Alpha virt. eigenvalues -- 2.30296 2.32467 2.33995 2.36529 2.39040 Alpha virt. eigenvalues -- 2.39820 2.43140 2.43814 2.44547 2.45304 Alpha virt. eigenvalues -- 2.46767 2.47830 2.49603 2.50470 2.52961 Alpha virt. eigenvalues -- 2.55558 2.55574 2.58725 2.58914 2.60647 Alpha virt. eigenvalues -- 2.61886 2.62136 2.63839 2.69591 2.72017 Alpha virt. eigenvalues -- 2.72878 2.75372 2.76313 2.77373 2.80450 Alpha virt. eigenvalues -- 2.81260 2.83925 2.88997 2.89192 2.91822 Alpha virt. eigenvalues -- 2.95900 2.98218 3.06873 3.09745 3.10843 Alpha virt. eigenvalues -- 3.23882 3.25171 3.26128 3.27565 3.28234 Alpha virt. eigenvalues -- 3.33137 3.35191 3.37728 3.41073 3.47760 Alpha virt. eigenvalues -- 3.53478 3.68069 3.77212 4.08012 4.22002 Alpha virt. eigenvalues -- 4.26323 4.37024 4.41052 4.54297 4.54483 Alpha virt. eigenvalues -- 4.60764 4.68644 4.86217 5.12582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.001669 -0.025237 0.159661 -0.030498 -0.013138 0.001753 2 C -0.025237 5.001703 -0.013145 0.001753 0.159689 -0.030513 3 C 0.159661 -0.013145 4.897962 0.394472 0.451461 -0.039756 4 H -0.030498 0.001753 0.394472 0.581372 -0.039758 -0.001061 5 C -0.013138 0.159689 0.451461 -0.039758 4.897994 0.394475 6 H 0.001753 -0.030513 -0.039756 -0.001061 0.394475 0.581390 7 H 0.000176 0.373931 0.001971 -0.000049 -0.014151 -0.002132 8 H 0.373933 0.000176 -0.014141 -0.002129 0.001969 -0.000049 9 C -0.037047 0.373585 -0.018421 0.000304 -0.009619 0.001261 10 H 0.001873 -0.033840 0.001349 -0.000068 -0.012584 0.000720 11 H 0.002092 -0.038575 0.000420 0.000007 0.002564 -0.000107 12 C 0.373592 -0.037046 -0.009608 0.001260 -0.018415 0.000303 13 H -0.033837 0.001872 -0.012583 0.000720 0.001349 -0.000068 14 H -0.038579 0.002093 0.002564 -0.000107 0.000420 0.000007 15 C 0.505208 -0.048916 -0.034564 -0.006507 -0.032287 0.002431 16 H -0.051760 0.006127 0.001015 0.000638 0.000032 0.000003 17 C -0.048927 0.505176 -0.032299 0.002433 -0.034594 -0.006508 18 H 0.006127 -0.051760 0.000032 0.000003 0.001015 0.000639 19 O -0.020245 -0.000631 0.205966 -0.036935 -0.033160 0.002429 20 O -0.000630 -0.020249 -0.033157 0.002429 0.205954 -0.036937 21 C 0.000248 0.000248 -0.050598 0.005391 -0.050597 0.005391 22 H 0.000878 0.000879 0.005076 -0.000373 0.005075 -0.000373 23 H -0.000126 -0.000126 0.002909 0.000104 0.002910 0.000104 7 8 9 10 11 12 1 C 0.000176 0.373933 -0.037047 0.001873 0.002092 0.373592 2 C 0.373931 0.000176 0.373585 -0.033840 -0.038575 -0.037046 3 C 0.001971 -0.014141 -0.018421 0.001349 0.000420 -0.009608 4 H -0.000049 -0.002129 0.000304 -0.000068 0.000007 0.001260 5 C -0.014151 0.001969 -0.009619 -0.012584 0.002564 -0.018415 6 H -0.002132 -0.000049 0.001261 0.000720 -0.000107 0.000303 7 H 0.641897 -0.000004 -0.048576 -0.001376 -0.001070 0.005473 8 H -0.000004 0.641895 0.005473 -0.000180 -0.000133 -0.048577 9 C -0.048576 0.005473 4.950703 0.361418 0.381682 0.343830 10 H -0.001376 -0.000180 0.361418 0.645209 -0.040858 -0.030753 11 H -0.001070 -0.000133 0.381682 -0.040858 0.638820 -0.032721 12 C 0.005473 -0.048577 0.343830 -0.030753 -0.032721 4.950686 13 H -0.000180 -0.001377 -0.030751 -0.015446 0.004869 0.361419 14 H -0.000133 -0.001069 -0.032723 0.004869 -0.014870 0.381684 15 C 0.007216 -0.040294 -0.029155 0.000966 0.002146 -0.026364 16 H -0.000143 -0.008028 -0.000126 0.000017 0.000007 0.005258 17 C -0.040292 0.007216 -0.026358 0.004067 -0.006214 -0.029154 18 H -0.008028 -0.000143 0.005258 -0.000201 -0.000034 -0.000126 19 O -0.000025 0.001414 0.001209 -0.000036 -0.000033 -0.008005 20 O 0.001414 -0.000025 -0.008008 0.016065 0.000090 0.001208 21 C -0.000081 -0.000081 -0.000272 -0.001318 -0.000031 -0.000273 22 H 0.000016 0.000016 0.000435 -0.002280 0.000048 0.000435 23 H 0.000001 0.000001 0.000086 0.000308 -0.000002 0.000086 13 14 15 16 17 18 1 C -0.033837 -0.038579 0.505208 -0.051760 -0.048927 0.006127 2 C 0.001872 0.002093 -0.048916 0.006127 0.505176 -0.051760 3 C -0.012583 0.002564 -0.034564 0.001015 -0.032299 0.000032 4 H 0.000720 -0.000107 -0.006507 0.000638 0.002433 0.000003 5 C 0.001349 0.000420 -0.032287 0.000032 -0.034594 0.001015 6 H -0.000068 0.000007 0.002431 0.000003 -0.006508 0.000639 7 H -0.000180 -0.000133 0.007216 -0.000143 -0.040292 -0.008028 8 H -0.001377 -0.001069 -0.040294 -0.008028 0.007216 -0.000143 9 C -0.030751 -0.032723 -0.029155 -0.000126 -0.026358 0.005258 10 H -0.015446 0.004869 0.000966 0.000017 0.004067 -0.000201 11 H 0.004869 -0.014870 0.002146 0.000007 -0.006214 -0.000034 12 C 0.361419 0.381684 -0.026364 0.005258 -0.029154 -0.000126 13 H 0.645208 -0.040861 0.004067 -0.000201 0.000966 0.000017 14 H -0.040861 0.638825 -0.006214 -0.000034 0.002146 0.000007 15 C 0.004067 -0.006214 4.882027 0.378597 0.550086 -0.049000 16 H -0.000201 -0.000034 0.378597 0.653963 -0.049003 -0.007979 17 C 0.000966 0.002146 0.550086 -0.049003 4.882103 0.378599 18 H 0.000017 0.000007 -0.049000 -0.007979 0.378599 0.653962 19 O 0.016063 0.000090 0.001012 -0.000033 0.001011 0.000002 20 O -0.000036 -0.000033 0.001011 0.000002 0.001013 -0.000033 21 C -0.001317 -0.000031 -0.000137 0.000000 -0.000137 0.000000 22 H -0.002279 0.000048 -0.000071 0.000000 -0.000071 0.000000 23 H 0.000308 -0.000002 0.000013 0.000000 0.000013 0.000000 19 20 21 22 23 1 C -0.020245 -0.000630 0.000248 0.000878 -0.000126 2 C -0.000631 -0.020249 0.000248 0.000879 -0.000126 3 C 0.205966 -0.033157 -0.050598 0.005076 0.002909 4 H -0.036935 0.002429 0.005391 -0.000373 0.000104 5 C -0.033160 0.205954 -0.050597 0.005075 0.002910 6 H 0.002429 -0.036937 0.005391 -0.000373 0.000104 7 H -0.000025 0.001414 -0.000081 0.000016 0.000001 8 H 0.001414 -0.000025 -0.000081 0.000016 0.000001 9 C 0.001209 -0.008008 -0.000272 0.000435 0.000086 10 H -0.000036 0.016065 -0.001318 -0.002280 0.000308 11 H -0.000033 0.000090 -0.000031 0.000048 -0.000002 12 C -0.008005 0.001208 -0.000273 0.000435 0.000086 13 H 0.016063 -0.000036 -0.001317 -0.002279 0.000308 14 H 0.000090 -0.000033 -0.000031 0.000048 -0.000002 15 C 0.001012 0.001011 -0.000137 -0.000071 0.000013 16 H -0.000033 0.000002 0.000000 0.000000 0.000000 17 C 0.001011 0.001013 -0.000137 -0.000071 0.000013 18 H 0.000002 -0.000033 0.000000 0.000000 0.000000 19 O 8.256479 -0.039997 0.245790 -0.047585 -0.037329 20 O -0.039997 8.256502 0.245794 -0.047587 -0.037329 21 C 0.245790 0.245794 4.559979 0.368481 0.375522 22 H -0.047585 -0.047587 0.368481 0.674651 -0.063812 23 H -0.037329 -0.037329 0.375522 -0.063812 0.642125 Mulliken charges: 1 1 C -0.127189 2 C -0.127193 3 C 0.133415 4 H 0.126599 5 C 0.133396 6 H 0.126599 7 H 0.084145 8 H 0.084138 9 C -0.184187 10 H 0.102078 11 H 0.101903 12 C -0.184190 13 H 0.102078 14 H 0.101903 15 C -0.061269 16 H 0.071648 17 C -0.061272 18 H 0.071646 19 O -0.507451 20 O -0.507461 21 C 0.298030 22 H 0.108396 23 H 0.114240 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043051 2 C -0.043048 3 C 0.260014 5 C 0.259995 9 C 0.019794 12 C 0.019791 15 C 0.010379 17 C 0.010373 19 O -0.507451 20 O -0.507461 21 C 0.520665 APT charges: 1 1 C -0.569544 2 C -0.569538 3 C -0.327742 4 H 0.486149 5 C -0.327722 6 H 0.486153 7 H 0.432019 8 H 0.432042 9 C -0.794287 10 H 0.296694 11 H 0.522773 12 C -0.794308 13 H 0.296702 14 H 0.522777 15 C -0.464109 16 H 0.561791 17 C -0.464152 18 H 0.561783 19 O -0.354325 20 O -0.354347 21 C -0.471636 22 H 0.283974 23 H 0.608855 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.137502 2 C -0.137519 3 C 0.158407 5 C 0.158431 9 C 0.025180 12 C 0.025171 15 C 0.097683 17 C 0.097630 19 O -0.354325 20 O -0.354347 21 C 0.421194 Electronic spatial extent (au): = 1390.8799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3155 Y= 0.0000 Z= -0.1885 Tot= 0.3675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8457 YY= -66.1937 ZZ= -61.7556 XY= -0.0002 XZ= 2.5562 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2474 YY= -1.5954 ZZ= 2.8427 XY= -0.0002 XZ= 2.5562 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.9592 YYY= 0.0021 ZZZ= -2.8195 XYY= -5.2234 XXY= -0.0030 XXZ= 1.5619 XZZ= 3.9998 YZZ= -0.0010 YYZ= -5.0495 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5772 YYYY= -455.3349 ZZZZ= -407.6854 XXXY= -0.0049 XXXZ= 19.1395 YYYX= 0.0017 YYYZ= -0.0017 ZZZX= -0.4884 ZZZY= 0.0043 XXYY= -253.8469 XXZZ= -216.7725 YYZZ= -138.1497 XXYZ= -0.0030 YYXZ= 3.4673 ZZXY= 0.0004 N-N= 6.604929289681D+02 E-N=-2.486078574679D+03 KE= 4.958257750713D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 196.438 -0.002 177.339 1.115 0.002 130.400 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 -0.019606829 -0.000618581 -0.006879427 2 6 -0.019607453 0.000615279 -0.006881902 3 6 -0.001743114 0.021456906 0.021767640 4 1 -0.003227103 -0.005665168 -0.009297679 5 6 -0.001741247 -0.021447945 0.021771776 6 1 -0.003230063 0.005664873 -0.009299489 7 1 0.004573290 0.000175063 0.000226405 8 1 0.004570233 -0.000173970 0.000223346 9 6 -0.000936367 -0.009004089 0.012805696 10 1 0.008794437 0.000370312 -0.003228080 11 1 -0.004968837 0.001840604 -0.004978136 12 6 -0.000934865 0.009006392 0.012802015 13 1 0.008792256 -0.000372194 -0.003228423 14 1 -0.004969917 -0.001840344 -0.004976757 15 6 0.018904754 -0.018646069 0.000136387 16 1 -0.000639329 0.000548238 -0.001837070 17 6 0.018912261 0.018640894 0.000135953 18 1 -0.000638751 -0.000548766 -0.001838412 19 8 -0.007340849 -0.017408896 -0.001424844 20 8 -0.007336107 0.017408982 -0.001430388 21 6 0.020612431 -0.000003193 -0.021303308 22 1 -0.007347948 0.000000414 -0.001531238 23 1 -0.000890882 0.000001258 0.008265934 ------------------------------------------------------------------- Cartesian Forces: Max 0.021771776 RMS 0.010037891 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015151096 RMS 0.003630442 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 --- -0.04334 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00742 0.01349 0.01372 0.01481 0.01577 Eigenvalues --- 0.01849 0.01955 0.02288 0.02339 0.02501 Eigenvalues --- 0.02866 0.03066 0.03284 0.03285 0.03657 Eigenvalues --- 0.04098 0.04253 0.04690 0.04953 0.05230 Eigenvalues --- 0.05241 0.05361 0.05721 0.06133 0.06362 Eigenvalues --- 0.08173 0.08387 0.08749 0.09428 0.11133 Eigenvalues --- 0.11667 0.12072 0.12670 0.15415 0.16194 Eigenvalues --- 0.16878 0.18771 0.22951 0.23777 0.25410 Eigenvalues --- 0.25939 0.27436 0.28219 0.29700 0.30201 Eigenvalues --- 0.30833 0.31891 0.33114 0.33752 0.34977 Eigenvalues --- 0.34996 0.35868 0.35958 0.38581 0.38713 Eigenvalues --- 0.40529 0.40838 0.43172 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 R10 1 -0.55277 -0.55273 -0.18553 0.18552 0.13842 D63 D59 D50 D52 D48 1 0.13786 -0.13784 -0.11666 0.11665 -0.11488 RFO step: Lambda0=4.222285716D-03 Lambda=-1.42646733D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.03214083 RMS(Int)= 0.00051876 Iteration 2 RMS(Cart)= 0.00053885 RMS(Int)= 0.00021894 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05271 0.00089 0.00000 0.17384 0.17401 4.22672 R2 2.05900 -0.00086 0.00000 -0.00173 -0.00173 2.05727 R3 2.84863 0.00288 0.00000 0.00807 0.00819 2.85682 R4 2.62795 0.01515 0.00000 -0.00328 -0.00353 2.62442 R5 4.05224 0.00089 0.00000 0.17393 0.17410 4.22634 R6 2.05901 -0.00086 0.00000 -0.00173 -0.00173 2.05727 R7 2.84864 0.00288 0.00000 0.00807 0.00819 2.85683 R8 2.62797 0.01515 0.00000 -0.00329 -0.00354 2.62444 R9 2.02847 0.00199 0.00000 0.00329 0.00329 2.03176 R10 2.64720 0.00397 0.00000 -0.01712 -0.01656 2.63064 R11 2.66900 -0.00839 0.00000 -0.02624 -0.02644 2.64256 R12 2.02848 0.00199 0.00000 0.00328 0.00328 2.03177 R13 2.66904 -0.00839 0.00000 -0.02626 -0.02645 2.64258 R14 2.09494 -0.00778 0.00000 -0.01727 -0.01712 2.07782 R15 2.09784 -0.00724 0.00000 -0.01595 -0.01595 2.08188 R16 2.91200 0.00323 0.00000 0.02043 0.02035 2.93235 R17 4.29191 0.00201 0.00000 0.05697 0.05703 4.34893 R18 2.09494 -0.00778 0.00000 -0.01727 -0.01712 2.07782 R19 2.09784 -0.00724 0.00000 -0.01596 -0.01596 2.08188 R20 4.29223 0.00201 0.00000 0.05693 0.05699 4.34921 R21 2.05101 0.00115 0.00000 0.00261 0.00261 2.05363 R22 2.65758 -0.01391 0.00000 -0.00268 -0.00321 2.65437 R23 2.05101 0.00116 0.00000 0.00262 0.00262 2.05362 R24 2.74459 -0.01297 0.00000 -0.03726 -0.03730 2.70729 R25 2.74458 -0.01297 0.00000 -0.03725 -0.03730 2.70728 R26 2.07410 -0.00215 0.00000 -0.00072 -0.00099 2.07311 R27 2.07528 -0.00177 0.00000 0.00064 0.00064 2.07592 A1 1.71094 0.00004 0.00000 0.00548 0.00600 1.71694 A2 1.69705 -0.00308 0.00000 -0.03406 -0.03413 1.66293 A3 1.66896 0.00669 0.00000 0.03219 0.03196 1.70092 A4 2.00369 0.00028 0.00000 0.01048 0.01043 2.01411 A5 2.10638 -0.00134 0.00000 -0.01287 -0.01331 2.09307 A6 2.09766 -0.00056 0.00000 0.00017 0.00069 2.09834 A7 1.71085 0.00005 0.00000 0.00550 0.00602 1.71687 A8 1.69713 -0.00308 0.00000 -0.03408 -0.03414 1.66299 A9 1.66906 0.00669 0.00000 0.03218 0.03194 1.70100 A10 2.00368 0.00028 0.00000 0.01048 0.01043 2.01411 A11 2.10636 -0.00134 0.00000 -0.01287 -0.01331 2.09306 A12 2.09764 -0.00056 0.00000 0.00017 0.00069 2.09833 A13 1.53283 0.00297 0.00000 0.00523 0.00453 1.53735 A14 1.88088 -0.00065 0.00000 -0.00873 -0.00868 1.87220 A15 1.79123 0.00529 0.00000 0.01982 0.01967 1.81090 A16 2.30121 -0.00516 0.00000 -0.03943 -0.03921 2.26200 A17 1.94096 0.00405 0.00000 0.03589 0.03579 1.97675 A18 1.90600 -0.00241 0.00000 -0.00168 -0.00184 1.90416 A19 1.88092 -0.00065 0.00000 -0.00873 -0.00868 1.87223 A20 1.53290 0.00297 0.00000 0.00523 0.00452 1.53742 A21 1.79126 0.00529 0.00000 0.01981 0.01965 1.81092 A22 2.30117 -0.00516 0.00000 -0.03942 -0.03921 2.26196 A23 1.90598 -0.00241 0.00000 -0.00168 -0.00184 1.90414 A24 1.94094 0.00405 0.00000 0.03589 0.03579 1.97673 A25 1.91819 -0.00006 0.00000 0.00346 0.00384 1.92203 A26 1.88376 0.00027 0.00000 -0.00568 -0.00572 1.87804 A27 1.96886 -0.00114 0.00000 -0.00097 -0.00133 1.96753 A28 1.84595 -0.00038 0.00000 -0.00165 -0.00177 1.84418 A29 1.93015 0.00091 0.00000 0.00747 0.00729 1.93744 A30 1.91229 0.00043 0.00000 -0.00306 -0.00278 1.90951 A31 2.14668 -0.00057 0.00000 0.00469 0.00482 2.15150 A32 1.96887 -0.00114 0.00000 -0.00097 -0.00134 1.96753 A33 1.91820 -0.00006 0.00000 0.00345 0.00384 1.92203 A34 1.88375 0.00027 0.00000 -0.00568 -0.00571 1.87804 A35 1.93015 0.00091 0.00000 0.00747 0.00729 1.93744 A36 1.91228 0.00043 0.00000 -0.00306 -0.00278 1.90950 A37 1.84595 -0.00038 0.00000 -0.00165 -0.00177 1.84418 A38 2.14658 -0.00057 0.00000 0.00470 0.00483 2.15140 A39 2.11454 -0.00012 0.00000 -0.00873 -0.00880 2.10574 A40 2.05850 -0.00018 0.00000 0.00589 0.00566 2.06416 A41 2.09698 -0.00006 0.00000 -0.00191 -0.00206 2.09492 A42 2.05849 -0.00018 0.00000 0.00589 0.00566 2.06415 A43 2.11454 -0.00012 0.00000 -0.00872 -0.00880 2.10574 A44 2.09698 -0.00006 0.00000 -0.00191 -0.00206 2.09492 A45 1.87452 0.00019 0.00000 -0.00417 -0.00417 1.87035 A46 1.87452 0.00019 0.00000 -0.00417 -0.00417 1.87035 A47 1.86179 0.00434 0.00000 0.01031 0.01037 1.87216 A48 1.89787 -0.00032 0.00000 0.00801 0.00777 1.90564 A49 1.88855 0.00122 0.00000 0.01825 0.01789 1.90644 A50 1.89788 -0.00032 0.00000 0.00800 0.00777 1.90565 A51 1.88855 0.00122 0.00000 0.01825 0.01789 1.90644 A52 2.02283 -0.00533 0.00000 -0.05781 -0.05762 1.96521 A53 1.07242 -0.00019 0.00000 -0.00558 -0.00578 1.06664 A54 1.81205 -0.00012 0.00000 -0.00155 -0.00157 1.81048 A55 1.81208 -0.00012 0.00000 -0.00157 -0.00158 1.81050 D1 0.81757 0.00217 0.00000 0.02006 0.02020 0.83777 D2 -3.13481 -0.00237 0.00000 -0.02260 -0.02227 3.12610 D3 -1.12417 -0.00290 0.00000 -0.01886 -0.01884 -1.14301 D4 2.84949 0.00178 0.00000 0.02452 0.02473 2.87422 D5 -1.10289 -0.00275 0.00000 -0.01814 -0.01774 -1.12063 D6 0.90775 -0.00328 0.00000 -0.01440 -0.01431 0.89344 D7 -1.31393 0.00201 0.00000 0.02485 0.02491 -1.28902 D8 1.01688 -0.00253 0.00000 -0.01781 -0.01756 0.99931 D9 3.02752 -0.00306 0.00000 -0.01407 -0.01413 3.01338 D10 1.17326 0.00267 0.00000 0.02753 0.02711 1.20037 D11 -0.98951 0.00235 0.00000 0.01591 0.01566 -0.97385 D12 -2.99472 0.00268 0.00000 0.01918 0.01890 -2.97582 D13 2.95949 0.00124 0.00000 0.01906 0.01892 2.97841 D14 0.79672 0.00092 0.00000 0.00744 0.00747 0.80419 D15 -1.20849 0.00124 0.00000 0.01071 0.01071 -1.19778 D16 -0.58680 -0.00320 0.00000 0.01045 0.01027 -0.57653 D17 -2.74957 -0.00352 0.00000 -0.00117 -0.00118 -2.75075 D18 1.52841 -0.00319 0.00000 0.00209 0.00206 1.53047 D19 1.80826 0.00099 0.00000 -0.01943 -0.01928 1.78898 D20 -1.15993 0.00332 0.00000 0.01167 0.01199 -1.14794 D21 0.01395 -0.00296 0.00000 -0.04320 -0.04306 -0.02911 D22 -2.95423 -0.00063 0.00000 -0.01211 -0.01179 -2.96603 D23 -2.69903 0.00135 0.00000 -0.03972 -0.03971 -2.73873 D24 0.61598 0.00368 0.00000 -0.00863 -0.00844 0.60753 D25 3.13482 0.00237 0.00000 0.02259 0.02226 -3.12611 D26 -0.81757 -0.00217 0.00000 -0.02007 -0.02021 -0.83778 D27 1.12417 0.00290 0.00000 0.01885 0.01883 1.14300 D28 1.10291 0.00275 0.00000 0.01812 0.01773 1.12064 D29 -2.84948 -0.00178 0.00000 -0.02453 -0.02474 -2.87422 D30 -0.90774 0.00328 0.00000 0.01439 0.01430 -0.89344 D31 -1.01688 0.00253 0.00000 0.01780 0.01755 -0.99932 D32 1.31392 -0.00201 0.00000 -0.02485 -0.02491 1.28901 D33 -3.02753 0.00306 0.00000 0.01406 0.01413 -3.01340 D34 0.98939 -0.00235 0.00000 -0.01589 -0.01564 0.97375 D35 2.99459 -0.00267 0.00000 -0.01915 -0.01887 2.97572 D36 -1.17338 -0.00267 0.00000 -0.02751 -0.02708 -1.20046 D37 -0.79678 -0.00092 0.00000 -0.00743 -0.00746 -0.80424 D38 1.20842 -0.00125 0.00000 -0.01069 -0.01070 1.19773 D39 -2.95955 -0.00124 0.00000 -0.01905 -0.01891 -2.97846 D40 2.74961 0.00352 0.00000 0.00116 0.00118 2.75078 D41 -1.52838 0.00319 0.00000 -0.00210 -0.00206 -1.53043 D42 0.58684 0.00320 0.00000 -0.01046 -0.01027 0.57657 D43 1.16001 -0.00332 0.00000 -0.01169 -0.01201 1.14800 D44 -1.80816 -0.00100 0.00000 0.01941 0.01926 -1.78889 D45 2.95427 0.00063 0.00000 0.01210 0.01178 2.96606 D46 -0.01389 0.00296 0.00000 0.04320 0.04306 0.02917 D47 -0.61604 -0.00368 0.00000 0.00863 0.00845 -0.60760 D48 2.69898 -0.00135 0.00000 0.03973 0.03972 2.73870 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.80658 -0.00083 0.00000 0.02262 0.02229 -1.78428 D51 1.93349 0.00468 0.00000 0.01788 0.01763 1.95112 D52 1.80645 0.00083 0.00000 -0.02261 -0.02228 1.78417 D53 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00011 D54 -2.54324 0.00551 0.00000 -0.00473 -0.00466 -2.54790 D55 -1.93345 -0.00468 0.00000 -0.01789 -0.01763 -1.95108 D56 2.54316 -0.00551 0.00000 0.00473 0.00466 2.54782 D57 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D58 -1.95628 -0.00004 0.00000 0.01367 0.01365 -1.94263 D59 2.71087 -0.00638 0.00000 -0.00867 -0.00893 2.70194 D60 0.03609 0.00081 0.00000 0.01266 0.01257 0.04866 D61 1.95626 0.00004 0.00000 -0.01366 -0.01364 1.94262 D62 -0.03616 -0.00081 0.00000 -0.01264 -0.01256 -0.04872 D63 -2.71080 0.00639 0.00000 0.00867 0.00893 -2.70187 D64 -1.72174 0.00030 0.00000 -0.02621 -0.02624 -1.74798 D65 2.53231 0.00021 0.00000 -0.02037 -0.02046 2.51185 D66 0.46339 -0.00056 0.00000 -0.01969 -0.01995 0.44344 D67 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D68 2.15615 -0.00023 0.00000 0.00944 0.00959 2.16574 D69 -2.09893 0.00011 0.00000 0.00996 0.01001 -2.08892 D70 -2.15617 0.00023 0.00000 -0.00944 -0.00959 -2.16576 D71 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D72 2.02810 0.00033 0.00000 0.00052 0.00042 2.02851 D73 2.09891 -0.00011 0.00000 -0.00996 -0.01001 2.08890 D74 -2.02811 -0.00033 0.00000 -0.00052 -0.00042 -2.02853 D75 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D76 -0.50833 0.00085 0.00000 0.02444 0.02457 -0.48376 D77 1.20924 0.00074 0.00000 0.02250 0.02260 1.23184 D78 1.72183 -0.00030 0.00000 0.02620 0.02622 1.74806 D79 -0.46331 0.00056 0.00000 0.01968 0.01994 -0.44337 D80 -2.53222 -0.00021 0.00000 0.02036 0.02045 -2.51177 D81 0.50829 -0.00085 0.00000 -0.02444 -0.02457 0.48372 D82 -1.20924 -0.00074 0.00000 -0.02252 -0.02262 -1.23186 D83 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D84 2.97002 -0.00231 0.00000 -0.03150 -0.03178 2.93824 D85 -2.96996 0.00231 0.00000 0.03148 0.03177 -2.93819 D86 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D87 -0.05714 -0.00149 0.00000 -0.02046 -0.02049 -0.07763 D88 1.98689 0.00029 0.00000 -0.00148 -0.00156 1.98533 D89 -2.08557 -0.00575 0.00000 -0.05606 -0.05638 -2.14195 D90 0.05716 0.00150 0.00000 0.02046 0.02049 0.07765 D91 -1.98686 -0.00029 0.00000 0.00147 0.00155 -1.98530 D92 2.08560 0.00575 0.00000 0.05605 0.05637 2.14197 D93 -1.56445 -0.00229 0.00000 -0.00730 -0.00725 -1.57171 D94 -0.45639 -0.00252 0.00000 -0.01359 -0.01374 -0.47013 D95 0.45641 0.00252 0.00000 0.01359 0.01374 0.47015 D96 1.56447 0.00229 0.00000 0.00730 0.00725 1.57172 D97 2.58758 0.00012 0.00000 0.00314 0.00324 2.59082 D98 -2.58755 -0.00012 0.00000 -0.00315 -0.00325 -2.59079 Item Value Threshold Converged? Maximum Force 0.015151 0.000450 NO RMS Force 0.003630 0.000300 NO Maximum Displacement 0.122303 0.001800 NO RMS Displacement 0.032142 0.001200 NO Predicted change in Energy=-5.076342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.281550 0.701788 0.006289 2 6 0 -2.281806 -2.018267 0.006560 3 6 0 -4.105922 0.037701 -1.104299 4 1 0 -3.834729 0.722961 -1.887144 5 6 0 -4.105958 -1.354374 -1.104105 6 1 0 -3.834883 -2.039840 -1.886813 7 1 0 -2.417017 -3.093704 -0.095117 8 1 0 -2.416610 1.777220 -0.095635 9 6 0 -2.706997 -1.433932 1.334419 10 1 0 -3.692070 -1.827984 1.623094 11 1 0 -2.004260 -1.799971 2.099851 12 6 0 -2.706861 0.117801 1.334258 13 1 0 -3.691867 0.512087 1.622842 14 1 0 -2.004067 0.483871 2.099623 15 6 0 -1.343422 0.043911 -0.778464 16 1 0 -0.758528 0.587642 -1.515514 17 6 0 -1.343533 -1.360722 -0.778311 18 1 0 -0.758722 -1.904711 -1.515234 19 8 0 -5.162919 0.495424 -0.311377 20 8 0 -5.163021 -1.811802 -0.311080 21 6 0 -5.800419 -0.658091 0.250261 22 1 0 -5.653099 -0.657955 1.337366 23 1 0 -6.862105 -0.658079 -0.031855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720055 0.000000 3 C 2.236682 2.964525 0.000000 4 H 2.449061 3.675869 1.075161 0.000000 5 C 2.964666 2.236484 1.392075 2.236523 0.000000 6 H 3.676031 2.448954 2.236508 2.762801 1.075164 7 H 3.799263 1.088663 3.698182 4.448393 2.625995 8 H 1.088661 3.799255 2.626234 2.516352 3.698350 9 C 2.550733 1.511768 3.173333 4.037627 2.812441 10 H 3.317133 2.153656 3.330274 4.341594 2.798789 11 H 3.273941 2.122864 4.249775 5.060822 3.857593 12 C 1.511764 2.550733 2.812533 3.466371 3.173387 13 H 2.153654 3.317127 2.798889 3.519215 3.330374 14 H 2.122860 3.273949 3.857716 4.393494 4.249819 15 C 1.388785 2.397792 2.781656 2.810141 3.113334 16 H 2.156040 3.380510 3.417100 3.101521 3.891783 17 C 2.397795 1.388792 3.113301 3.431807 2.781577 18 H 3.380514 2.156047 3.891731 4.062609 3.416999 19 O 2.906163 3.836735 1.398384 2.073379 2.273178 20 O 3.836891 2.906015 2.273173 3.267010 1.398395 21 C 3.780374 3.780225 2.278218 3.215546 2.278226 22 H 3.871435 3.871318 2.973117 3.951058 2.973117 23 H 4.778302 4.778150 3.038222 3.809772 3.038238 6 7 8 9 10 6 H 0.000000 7 H 2.516178 0.000000 8 H 4.448569 4.870925 0.000000 9 C 3.466351 2.209639 3.527163 0.000000 10 H 3.519194 2.485973 4.192651 1.099536 0.000000 11 H 4.393428 2.581085 4.217403 1.101684 1.754076 12 C 4.037716 3.527165 2.209640 1.551734 2.200033 13 H 4.341713 4.192656 2.485962 2.200034 2.340071 14 H 5.060897 4.217400 2.581104 2.181196 2.901914 15 C 3.431885 3.385882 2.149965 2.916784 3.845467 16 H 4.062694 4.280236 2.486039 4.000676 4.928669 17 C 2.810125 2.149965 3.385885 2.515555 3.391269 18 H 3.101467 2.486037 4.280242 3.483953 4.296454 19 O 3.266993 4.524223 3.038381 3.530243 3.362112 20 O 2.073376 3.038166 4.524409 2.980354 2.430018 21 C 3.215532 4.183170 4.183365 3.368470 2.774608 22 H 3.951056 4.296174 4.296327 3.046583 2.301356 23 H 3.809751 5.069031 5.069238 4.442249 3.762533 11 12 13 14 15 11 H 0.000000 12 C 2.181199 0.000000 13 H 2.901924 1.099536 0.000000 14 H 2.283842 1.101685 1.754077 0.000000 15 C 3.481566 2.515555 3.391262 2.985532 0.000000 16 H 4.508149 3.483956 4.296448 3.825095 1.086732 17 C 2.985517 2.916785 3.845467 3.481570 1.404632 18 H 3.825072 4.000675 4.928668 4.508148 2.163753 19 O 4.589116 2.980425 2.430118 3.973839 3.874351 20 O 3.973726 3.530330 3.362263 4.589182 4.272172 21 C 4.374436 3.368554 2.774758 4.374528 4.627732 22 H 3.898667 3.046658 2.301505 3.898747 4.852079 23 H 5.426485 4.442331 3.762674 5.426581 5.613027 16 17 18 19 20 16 H 0.000000 17 C 2.163752 0.000000 18 H 2.492353 1.086731 0.000000 19 O 4.566958 4.272120 5.158184 0.000000 20 O 5.158251 3.874308 4.566888 2.307226 0.000000 21 C 5.485478 4.627686 5.485411 1.432634 1.432630 22 H 5.800625 4.852043 5.800573 2.070970 2.070969 23 H 6.403648 5.612979 6.403575 2.072664 2.072662 21 22 23 21 C 0.000000 22 H 1.097042 0.000000 23 H 1.098530 1.826599 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141696 -1.360028 0.090630 2 6 0 -1.141477 1.360028 0.090850 3 6 0 0.698047 -0.695939 -0.994304 4 1 0 0.437857 -1.381218 -1.780857 5 6 0 0.698064 0.696136 -0.994138 6 1 0 0.437972 1.381582 -1.780581 7 1 0 -1.004869 2.435465 -0.008946 8 1 0 -1.005208 -2.435460 -0.009369 9 6 0 -0.734924 0.775726 1.424547 10 1 0 0.246004 1.169795 1.726986 11 1 0 -1.448319 1.141770 2.180051 12 6 0 -0.735038 -0.776008 1.424415 13 1 0 0.245834 -1.170275 1.726779 14 1 0 -1.448480 -1.142071 2.179867 15 6 0 -2.068746 -0.702178 -0.707201 16 1 0 -2.643250 -1.245931 -1.452362 17 6 0 -2.068654 0.702455 -0.707076 18 1 0 -2.643091 1.246421 -1.452131 19 8 0 1.743838 -1.153633 -0.186643 20 8 0 1.743907 1.153593 -0.186392 21 6 0 2.373392 -0.000098 0.383848 22 1 0 2.210857 -0.000214 1.468782 23 1 0 3.438927 -0.000102 0.116633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9071410 1.0594313 0.9901028 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3732200918 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Exo\lb3714_ex2_exo_ts_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000011 0.006062 -0.000006 Ang= 0.69 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. 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) = -500.504730866 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 -0.008429842 -0.000415417 -0.003590475 2 6 -0.008429347 0.000412837 -0.003590700 3 6 0.000591936 0.009512016 0.008762928 4 1 -0.001430961 -0.002888570 -0.004094612 5 6 0.000591391 -0.009507598 0.008763315 6 1 -0.001431597 0.002888517 -0.004095634 7 1 0.002399747 -0.000085571 0.000490188 8 1 0.002398589 0.000085818 0.000488591 9 6 0.000184471 -0.002793676 0.004859125 10 1 0.003351467 -0.000516184 -0.001849826 11 1 -0.001564366 0.000606501 -0.001514267 12 6 0.000184979 0.002794834 0.004857848 13 1 0.003350258 0.000514761 -0.001850249 14 1 -0.001564933 -0.000606184 -0.001513686 15 6 0.008184204 -0.005895548 0.001101983 16 1 -0.000665969 0.000149158 -0.000991883 17 6 0.008187008 0.005893886 0.001101926 18 1 -0.000665870 -0.000149311 -0.000992426 19 8 -0.003941524 -0.005644024 -0.001332716 20 8 -0.003939999 0.005643705 -0.001334133 21 6 0.007004202 -0.000001022 -0.007647824 22 1 -0.003873454 0.000000548 0.000274886 23 1 -0.000490389 0.000000524 0.003697641 ------------------------------------------------------------------- Cartesian Forces: Max 0.009512016 RMS 0.004022345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005597358 RMS 0.001382660 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 --- -0.04196 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01361 0.01372 0.01481 0.01571 Eigenvalues --- 0.01812 0.01955 0.02288 0.02332 0.02500 Eigenvalues --- 0.02862 0.03065 0.03284 0.03284 0.03657 Eigenvalues --- 0.04077 0.04251 0.04689 0.04964 0.05228 Eigenvalues --- 0.05242 0.05360 0.05575 0.06133 0.06361 Eigenvalues --- 0.08170 0.08344 0.08767 0.09376 0.11128 Eigenvalues --- 0.11661 0.12065 0.12665 0.15412 0.16198 Eigenvalues --- 0.16875 0.18783 0.22947 0.23774 0.25405 Eigenvalues --- 0.25929 0.27434 0.28215 0.29686 0.30200 Eigenvalues --- 0.30817 0.31890 0.33144 0.33766 0.34977 Eigenvalues --- 0.34997 0.35868 0.35958 0.38581 0.38713 Eigenvalues --- 0.40525 0.40837 0.43117 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 0.55629 0.55625 0.18167 -0.18166 -0.14241 D59 R10 D50 D52 D48 1 0.14240 -0.13465 0.11337 -0.11336 0.11041 RFO step: Lambda0=6.983260756D-04 Lambda=-3.61778002D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02708690 RMS(Int)= 0.00035406 Iteration 2 RMS(Cart)= 0.00034759 RMS(Int)= 0.00016642 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22672 0.00088 0.00000 0.12389 0.12402 4.35074 R2 2.05727 -0.00026 0.00000 -0.00059 -0.00059 2.05668 R3 2.85682 0.00117 0.00000 0.00488 0.00492 2.86174 R4 2.62442 0.00560 0.00000 -0.00440 -0.00453 2.61990 R5 4.22634 0.00089 0.00000 0.12409 0.12422 4.35056 R6 2.05727 -0.00026 0.00000 -0.00060 -0.00060 2.05668 R7 2.85683 0.00117 0.00000 0.00488 0.00491 2.86174 R8 2.62444 0.00560 0.00000 -0.00441 -0.00454 2.61990 R9 2.03176 0.00078 0.00000 0.00259 0.00259 2.03435 R10 2.63064 0.00233 0.00000 -0.00761 -0.00720 2.62344 R11 2.64256 -0.00209 0.00000 -0.01132 -0.01132 2.63125 R12 2.03177 0.00078 0.00000 0.00258 0.00258 2.03435 R13 2.64258 -0.00209 0.00000 -0.01134 -0.01133 2.63125 R14 2.07782 -0.00233 0.00000 -0.00870 -0.00871 2.06912 R15 2.08188 -0.00225 0.00000 -0.00711 -0.00711 2.07477 R16 2.93235 0.00126 0.00000 0.01149 0.01143 2.94378 R17 4.34893 0.00151 0.00000 0.07087 0.07087 4.41980 R18 2.07782 -0.00233 0.00000 -0.00870 -0.00871 2.06912 R19 2.08188 -0.00225 0.00000 -0.00711 -0.00711 2.07477 R20 4.34921 0.00151 0.00000 0.07076 0.07075 4.41996 R21 2.05363 0.00039 0.00000 0.00139 0.00139 2.05502 R22 2.65437 -0.00452 0.00000 0.00327 0.00301 2.65738 R23 2.05362 0.00039 0.00000 0.00139 0.00139 2.05502 R24 2.70729 -0.00386 0.00000 -0.01443 -0.01453 2.69276 R25 2.70728 -0.00386 0.00000 -0.01442 -0.01453 2.69275 R26 2.07311 -0.00053 0.00000 0.00221 0.00207 2.07518 R27 2.07592 -0.00048 0.00000 0.00040 0.00040 2.07632 A1 1.71694 0.00019 0.00000 0.01672 0.01695 1.73389 A2 1.66293 -0.00129 0.00000 -0.02502 -0.02499 1.63794 A3 1.70092 0.00289 0.00000 0.02306 0.02294 1.72386 A4 2.01411 0.00021 0.00000 0.00488 0.00498 2.01909 A5 2.09307 -0.00068 0.00000 -0.01193 -0.01237 2.08070 A6 2.09834 -0.00032 0.00000 0.00063 0.00087 2.09921 A7 1.71687 0.00019 0.00000 0.01675 0.01697 1.73385 A8 1.66299 -0.00129 0.00000 -0.02505 -0.02501 1.63797 A9 1.70100 0.00289 0.00000 0.02302 0.02289 1.72389 A10 2.01411 0.00021 0.00000 0.00488 0.00498 2.01909 A11 2.09306 -0.00068 0.00000 -0.01192 -0.01236 2.08070 A12 2.09833 -0.00032 0.00000 0.00064 0.00087 2.09921 A13 1.53735 0.00138 0.00000 0.00822 0.00772 1.54507 A14 1.87220 -0.00033 0.00000 -0.00639 -0.00638 1.86582 A15 1.81090 0.00227 0.00000 0.03090 0.03082 1.84172 A16 2.26200 -0.00235 0.00000 -0.03745 -0.03727 2.22473 A17 1.97675 0.00165 0.00000 0.02269 0.02221 1.99897 A18 1.90416 -0.00093 0.00000 -0.00069 -0.00092 1.90324 A19 1.87223 -0.00033 0.00000 -0.00641 -0.00640 1.86584 A20 1.53742 0.00138 0.00000 0.00818 0.00767 1.54510 A21 1.81092 0.00227 0.00000 0.03087 0.03080 1.84172 A22 2.26196 -0.00235 0.00000 -0.03743 -0.03725 2.22471 A23 1.90414 -0.00093 0.00000 -0.00068 -0.00091 1.90323 A24 1.97673 0.00165 0.00000 0.02270 0.02223 1.99896 A25 1.92203 0.00002 0.00000 -0.00781 -0.00758 1.91445 A26 1.87804 0.00005 0.00000 -0.00054 -0.00058 1.87746 A27 1.96753 -0.00038 0.00000 -0.00017 -0.00035 1.96718 A28 1.84418 -0.00013 0.00000 -0.00025 -0.00031 1.84387 A29 1.93744 0.00029 0.00000 0.01059 0.01046 1.94790 A30 1.90951 0.00016 0.00000 -0.00215 -0.00199 1.90751 A31 2.15150 0.00004 0.00000 0.00467 0.00447 2.15597 A32 1.96753 -0.00038 0.00000 -0.00017 -0.00035 1.96718 A33 1.92203 0.00002 0.00000 -0.00782 -0.00758 1.91445 A34 1.87804 0.00005 0.00000 -0.00054 -0.00057 1.87747 A35 1.93744 0.00029 0.00000 0.01059 0.01046 1.94790 A36 1.90950 0.00016 0.00000 -0.00215 -0.00199 1.90751 A37 1.84418 -0.00013 0.00000 -0.00025 -0.00031 1.84386 A38 2.15140 0.00004 0.00000 0.00471 0.00451 2.15592 A39 2.10574 -0.00009 0.00000 -0.00655 -0.00676 2.09898 A40 2.06416 -0.00013 0.00000 0.00330 0.00318 2.06734 A41 2.09492 0.00001 0.00000 -0.00321 -0.00347 2.09144 A42 2.06415 -0.00013 0.00000 0.00330 0.00319 2.06733 A43 2.10574 -0.00009 0.00000 -0.00655 -0.00677 2.09898 A44 2.09492 0.00001 0.00000 -0.00321 -0.00348 2.09144 A45 1.87035 0.00010 0.00000 -0.00281 -0.00296 1.86739 A46 1.87035 0.00010 0.00000 -0.00281 -0.00296 1.86739 A47 1.87216 0.00157 0.00000 0.00299 0.00265 1.87481 A48 1.90564 -0.00010 0.00000 0.01100 0.01106 1.91670 A49 1.90644 0.00050 0.00000 0.01034 0.01026 1.91669 A50 1.90565 -0.00010 0.00000 0.01100 0.01105 1.91670 A51 1.90644 0.00050 0.00000 0.01034 0.01026 1.91670 A52 1.96521 -0.00218 0.00000 -0.04355 -0.04352 1.92169 A53 1.06664 -0.00022 0.00000 -0.00685 -0.00695 1.05969 A54 1.81048 -0.00016 0.00000 -0.00343 -0.00342 1.80707 A55 1.81050 -0.00016 0.00000 -0.00344 -0.00343 1.80707 D1 0.83777 0.00109 0.00000 0.02416 0.02441 0.86218 D2 3.12610 -0.00098 0.00000 -0.01426 -0.01393 3.11217 D3 -1.14301 -0.00112 0.00000 -0.00349 -0.00338 -1.14639 D4 2.87422 0.00107 0.00000 0.02685 0.02699 2.90121 D5 -1.12063 -0.00099 0.00000 -0.01157 -0.01134 -1.13198 D6 0.89344 -0.00114 0.00000 -0.00080 -0.00079 0.89265 D7 -1.28902 0.00102 0.00000 0.02659 0.02663 -1.26239 D8 0.99931 -0.00105 0.00000 -0.01183 -0.01170 0.98761 D9 3.01338 -0.00119 0.00000 -0.00106 -0.00115 3.01223 D10 1.20037 0.00110 0.00000 0.01936 0.01915 1.21952 D11 -0.97385 0.00097 0.00000 0.01157 0.01149 -0.96236 D12 -2.97582 0.00109 0.00000 0.01621 0.01607 -2.95975 D13 2.97841 0.00070 0.00000 0.02648 0.02647 3.00488 D14 0.80419 0.00058 0.00000 0.01869 0.01881 0.82300 D15 -1.19778 0.00070 0.00000 0.02333 0.02339 -1.17439 D16 -0.57653 -0.00145 0.00000 0.00745 0.00733 -0.56920 D17 -2.75075 -0.00157 0.00000 -0.00034 -0.00033 -2.75107 D18 1.53047 -0.00145 0.00000 0.00430 0.00425 1.53472 D19 1.78898 0.00027 0.00000 -0.02740 -0.02739 1.76159 D20 -1.14794 0.00142 0.00000 0.00853 0.00864 -1.13930 D21 -0.02911 -0.00158 0.00000 -0.05836 -0.05817 -0.08729 D22 -2.96603 -0.00042 0.00000 -0.02244 -0.02214 -2.98817 D23 -2.73873 0.00045 0.00000 -0.04260 -0.04258 -2.78132 D24 0.60753 0.00161 0.00000 -0.00667 -0.00655 0.60098 D25 -3.12611 0.00098 0.00000 0.01425 0.01392 -3.11219 D26 -0.83778 -0.00109 0.00000 -0.02417 -0.02442 -0.86219 D27 1.14300 0.00112 0.00000 0.00348 0.00337 1.14637 D28 1.12064 0.00099 0.00000 0.01156 0.01133 1.13196 D29 -2.87422 -0.00107 0.00000 -0.02687 -0.02701 -2.90122 D30 -0.89344 0.00114 0.00000 0.00079 0.00078 -0.89266 D31 -0.99932 0.00105 0.00000 0.01183 0.01170 -0.98763 D32 1.28901 -0.00102 0.00000 -0.02660 -0.02664 1.26237 D33 -3.01340 0.00119 0.00000 0.00106 0.00115 -3.01225 D34 0.97375 -0.00097 0.00000 -0.01151 -0.01144 0.96232 D35 2.97572 -0.00109 0.00000 -0.01615 -0.01601 2.95971 D36 -1.20046 -0.00110 0.00000 -0.01931 -0.01910 -1.21956 D37 -0.80424 -0.00058 0.00000 -0.01864 -0.01877 -0.82301 D38 1.19773 -0.00070 0.00000 -0.02328 -0.02335 1.17438 D39 -2.97846 -0.00070 0.00000 -0.02644 -0.02643 -3.00489 D40 2.75078 0.00157 0.00000 0.00033 0.00031 2.75109 D41 -1.53043 0.00145 0.00000 -0.00431 -0.00426 -1.53470 D42 0.57657 0.00145 0.00000 -0.00746 -0.00735 0.56922 D43 1.14800 -0.00142 0.00000 -0.00855 -0.00867 1.13933 D44 -1.78889 -0.00027 0.00000 0.02737 0.02735 -1.76154 D45 2.96606 0.00042 0.00000 0.02241 0.02212 2.98818 D46 0.02917 0.00158 0.00000 0.05833 0.05814 0.08731 D47 -0.60760 -0.00161 0.00000 0.00670 0.00659 -0.60101 D48 2.73870 -0.00045 0.00000 0.04262 0.04261 2.78131 D49 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D50 -1.78428 -0.00044 0.00000 0.01311 0.01307 -1.77121 D51 1.95112 0.00203 0.00000 0.03229 0.03211 1.98323 D52 1.78417 0.00044 0.00000 -0.01303 -0.01299 1.77118 D53 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00004 D54 -2.54790 0.00247 0.00000 0.01925 0.01911 -2.52879 D55 -1.95108 -0.00203 0.00000 -0.03231 -0.03213 -1.98321 D56 2.54782 -0.00247 0.00000 -0.01921 -0.01907 2.52875 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D58 -1.94263 0.00022 0.00000 0.01923 0.01917 -1.92346 D59 2.70194 -0.00280 0.00000 -0.01006 -0.01059 2.69135 D60 0.04866 0.00056 0.00000 0.02676 0.02678 0.07544 D61 1.94262 -0.00022 0.00000 -0.01921 -0.01915 1.92346 D62 -0.04872 -0.00056 0.00000 -0.02671 -0.02674 -0.07545 D63 -2.70187 0.00280 0.00000 0.01002 0.01055 -2.69132 D64 -1.74798 -0.00022 0.00000 -0.02838 -0.02841 -1.77639 D65 2.51185 -0.00021 0.00000 -0.02378 -0.02388 2.48797 D66 0.44344 -0.00048 0.00000 -0.02665 -0.02688 0.41657 D67 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D68 2.16574 -0.00003 0.00000 -0.00230 -0.00222 2.16352 D69 -2.08892 0.00008 0.00000 0.00226 0.00231 -2.08662 D70 -2.16576 0.00003 0.00000 0.00231 0.00223 -2.16353 D71 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D72 2.02851 0.00010 0.00000 0.00457 0.00453 2.03304 D73 2.08890 -0.00008 0.00000 -0.00226 -0.00230 2.08660 D74 -2.02853 -0.00010 0.00000 -0.00457 -0.00453 -2.03306 D75 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D76 -0.48376 0.00062 0.00000 0.03267 0.03266 -0.45110 D77 1.23184 0.00049 0.00000 0.02935 0.02935 1.26119 D78 1.74806 0.00022 0.00000 0.02834 0.02837 1.77643 D79 -0.44337 0.00048 0.00000 0.02662 0.02685 -0.41652 D80 -2.51177 0.00021 0.00000 0.02374 0.02385 -2.48792 D81 0.48372 -0.00062 0.00000 -0.03266 -0.03264 0.45108 D82 -1.23186 -0.00049 0.00000 -0.02936 -0.02935 -1.26121 D83 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D84 2.93824 -0.00116 0.00000 -0.03612 -0.03629 2.90195 D85 -2.93819 0.00116 0.00000 0.03609 0.03625 -2.90194 D86 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D87 -0.07763 -0.00100 0.00000 -0.04287 -0.04304 -0.12067 D88 1.98533 -0.00030 0.00000 -0.02219 -0.02221 1.96312 D89 -2.14195 -0.00275 0.00000 -0.06243 -0.06249 -2.20444 D90 0.07765 0.00100 0.00000 0.04285 0.04302 0.12067 D91 -1.98530 0.00030 0.00000 0.02217 0.02219 -1.96312 D92 2.14197 0.00275 0.00000 0.06242 0.06248 2.20445 D93 -1.57171 -0.00075 0.00000 -0.00397 -0.00393 -1.57564 D94 -0.47013 -0.00102 0.00000 -0.01213 -0.01218 -0.48231 D95 0.47015 0.00102 0.00000 0.01212 0.01217 0.48232 D96 1.57172 0.00075 0.00000 0.00396 0.00392 1.57565 D97 2.59082 0.00014 0.00000 0.00407 0.00411 2.59493 D98 -2.59079 -0.00014 0.00000 -0.00409 -0.00413 -2.59492 Item Value Threshold Converged? Maximum Force 0.005597 0.000450 NO RMS Force 0.001383 0.000300 NO Maximum Displacement 0.115971 0.001800 NO RMS Displacement 0.027046 0.001200 NO Predicted change in Energy=-1.617678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248039 0.705312 0.012879 2 6 0 -2.248244 -2.021827 0.013181 3 6 0 -4.147040 0.035819 -1.103462 4 1 0 -3.869242 0.690572 -1.911575 5 6 0 -4.147096 -1.352447 -1.103290 6 1 0 -3.869382 -2.007413 -1.911260 7 1 0 -2.355648 -3.100271 -0.086428 8 1 0 -2.355293 1.783748 -0.086979 9 6 0 -2.696673 -1.436966 1.336118 10 1 0 -3.678917 -1.840052 1.603674 11 1 0 -2.007064 -1.799671 2.109627 12 6 0 -2.696562 0.120814 1.335943 13 1 0 -3.678750 0.524103 1.603399 14 1 0 -2.006909 0.483594 2.109378 15 6 0 -1.304946 0.044698 -0.759287 16 1 0 -0.737709 0.585524 -1.513168 17 6 0 -1.305044 -1.361527 -0.759125 18 1 0 -0.737885 -1.902605 -1.512883 19 8 0 -5.212920 0.490369 -0.331420 20 8 0 -5.213022 -1.806714 -0.331139 21 6 0 -5.830662 -0.658076 0.242982 22 1 0 -5.678486 -0.657950 1.330523 23 1 0 -6.904836 -0.658056 0.011925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.727139 0.000000 3 C 2.302313 3.014336 0.000000 4 H 2.516355 3.699922 1.076531 0.000000 5 C 3.014403 2.302219 1.388266 2.214600 0.000000 6 H 3.699993 2.516301 2.214594 2.697985 1.076532 7 H 3.808399 1.088347 3.752133 4.471311 2.701515 8 H 1.088347 3.808398 2.701638 2.610790 3.752221 9 C 2.557653 1.514369 3.197532 4.055718 2.839292 10 H 3.325195 2.146983 3.326653 4.335581 2.790090 11 H 3.275570 2.121934 4.274630 5.083216 3.886203 12 C 1.514367 2.557655 2.839332 3.499454 3.197562 13 H 2.146981 3.325192 2.790129 3.524067 3.326703 14 H 2.121935 3.275578 3.886258 4.436123 4.274655 15 C 1.386389 2.399384 2.862871 2.884534 3.185619 16 H 2.150410 3.377830 3.477581 3.158522 3.943051 17 C 2.399386 1.386391 3.185606 3.480569 2.862829 18 H 3.377832 2.150412 3.943025 4.085207 3.477522 19 O 2.992535 3.901177 1.392396 2.083853 2.264451 20 O 3.901250 2.992447 2.264449 3.246531 1.392399 21 C 3.840178 3.840097 2.264726 3.210629 2.264728 22 H 3.919520 3.919452 2.958197 3.950073 2.958197 23 H 4.852271 4.852187 3.054667 3.838422 3.054671 6 7 8 9 10 6 H 0.000000 7 H 2.610698 0.000000 8 H 4.471395 4.884019 0.000000 9 C 3.499446 2.215066 3.537618 0.000000 10 H 3.524067 2.489103 4.212151 1.094929 0.000000 11 H 4.436092 2.575990 4.217491 1.097921 1.747201 12 C 4.055759 3.537619 2.215067 1.557780 2.209456 13 H 4.335637 4.212149 2.489101 2.209458 2.364155 14 H 5.083252 4.217495 2.575996 2.182259 2.907005 15 C 3.480594 3.383422 2.139982 2.919410 3.843385 16 H 4.085239 4.270643 2.467049 4.005800 4.924310 17 C 2.884513 2.139981 3.383424 2.516419 3.383353 18 H 3.158475 2.467050 4.270645 3.488621 4.285617 19 O 3.246522 4.595294 3.146206 3.581453 3.395382 20 O 2.083850 3.146071 4.595394 3.041130 2.469431 21 C 3.210621 4.260112 4.260231 3.409326 2.806877 22 H 3.950071 4.360497 4.360598 3.081900 2.338857 23 H 3.838409 5.164223 5.164351 4.479824 3.786467 11 12 13 14 15 11 H 0.000000 12 C 2.182260 0.000000 13 H 2.907013 1.094929 0.000000 14 H 2.283265 1.097922 1.747200 0.000000 15 C 3.482144 2.516421 3.383351 2.985736 0.000000 16 H 4.519409 3.488623 4.285614 3.839804 1.087468 17 C 2.985722 2.919412 3.843385 3.482153 1.406225 18 H 3.839790 4.005802 4.924309 4.519418 2.163667 19 O 4.634707 3.041172 2.469482 4.029398 3.956508 20 O 4.029337 3.581494 3.395458 4.634737 4.345584 21 C 4.405395 3.409372 2.806957 4.405443 4.688341 22 H 3.922992 3.081943 2.338943 3.923036 4.897844 23 H 5.449019 4.479869 3.786544 5.449069 5.696261 16 17 18 19 20 16 H 0.000000 17 C 2.163667 0.000000 18 H 2.488129 1.087468 0.000000 19 O 4.629589 4.345567 5.210386 0.000000 20 O 5.210415 3.956471 4.629532 2.297084 0.000000 21 C 5.528903 4.688313 5.528860 1.424945 1.424943 22 H 5.834731 4.897820 5.834695 2.073028 2.073026 23 H 6.473473 5.696232 6.473424 2.073486 2.073486 21 22 23 21 C 0.000000 22 H 1.098137 0.000000 23 H 1.098743 1.800732 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181735 -1.363569 0.082632 2 6 0 -1.181625 1.363570 0.082751 3 6 0 0.745950 -0.694088 -0.983420 4 1 0 0.489525 -1.348905 -1.798515 5 6 0 0.745957 0.694178 -0.983342 6 1 0 0.489571 1.349080 -1.798382 7 1 0 -1.071673 2.442011 -0.014072 8 1 0 -1.071857 -2.442008 -0.014296 9 6 0 -0.768130 0.778814 1.417066 10 1 0 0.206724 1.181952 1.710337 11 1 0 -1.477857 1.141549 2.172143 12 6 0 -0.768186 -0.778965 1.416995 13 1 0 0.206640 -1.182203 1.710222 14 1 0 -1.477933 -1.141716 2.172048 15 6 0 -2.104213 -0.703039 -0.714118 16 1 0 -2.651407 -1.243936 -1.482621 17 6 0 -2.104164 0.703186 -0.714051 18 1 0 -2.651318 1.244194 -1.482504 19 8 0 1.791170 -1.148550 -0.183578 20 8 0 1.791191 1.148534 -0.183452 21 6 0 2.393553 -0.000045 0.406794 22 1 0 2.212824 -0.000101 1.489957 23 1 0 3.473432 -0.000044 0.204072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111351 1.0259373 0.9602691 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.3310256142 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Exo\lb3714_ex2_exo_ts_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000025 0.005011 -0.000009 Ang= 0.57 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. 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) = -500.506452972 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000905332 0.000062890 -0.000513728 2 6 -0.000906039 -0.000064199 -0.000513170 3 6 0.000469360 0.001292979 0.001052150 4 1 -0.000249818 -0.000350501 -0.000515597 5 6 0.000469771 -0.001291879 0.001052306 6 1 -0.000249803 0.000350515 -0.000516181 7 1 0.000277370 -0.000079819 0.000317613 8 1 0.000276707 0.000079692 0.000316940 9 6 0.000443911 0.000047195 0.000432505 10 1 0.000207734 -0.000217802 -0.000414268 11 1 -0.000002037 0.000010867 0.000039687 12 6 0.000443983 -0.000046996 0.000431932 13 1 0.000207068 0.000217203 -0.000414427 14 1 -0.000002003 -0.000010706 0.000039736 15 6 0.001266976 -0.000220427 0.000015380 16 1 -0.000001240 -0.000008733 -0.000051270 17 6 0.001268344 0.000220531 0.000014416 18 1 -0.000001138 0.000008747 -0.000051188 19 8 -0.001309214 -0.000043637 -0.000324730 20 8 -0.001309666 0.000043574 -0.000325134 21 6 -0.000119359 0.000000093 -0.000634017 22 1 -0.000229500 0.000000350 0.000346943 23 1 -0.000046075 0.000000062 0.000214100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309666 RMS 0.000515561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960213 RMS 0.000239343 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 --- -0.04115 0.00051 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01372 0.01417 0.01480 0.01525 Eigenvalues --- 0.01766 0.01954 0.02287 0.02329 0.02499 Eigenvalues --- 0.02857 0.03065 0.03279 0.03283 0.03656 Eigenvalues --- 0.04036 0.04247 0.04686 0.04972 0.05224 Eigenvalues --- 0.05235 0.05356 0.05420 0.06137 0.06359 Eigenvalues --- 0.08161 0.08287 0.08770 0.09301 0.11108 Eigenvalues --- 0.11644 0.12038 0.12654 0.15404 0.16189 Eigenvalues --- 0.16866 0.18772 0.22901 0.23767 0.25391 Eigenvalues --- 0.25896 0.27432 0.28195 0.29664 0.30200 Eigenvalues --- 0.30799 0.31878 0.33144 0.33759 0.34977 Eigenvalues --- 0.34997 0.35867 0.35956 0.38581 0.38712 Eigenvalues --- 0.40517 0.40820 0.43031 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 0.55854 0.55851 0.17878 -0.17877 -0.14479 D59 R10 D52 D50 D24 1 0.14478 -0.13277 -0.11097 0.11096 -0.10568 RFO step: Lambda0=2.224480749D-06 Lambda=-2.07470629D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00854862 RMS(Int)= 0.00008935 Iteration 2 RMS(Cart)= 0.00008171 RMS(Int)= 0.00005129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35074 0.00063 0.00000 0.02167 0.02169 4.37243 R2 2.05668 0.00002 0.00000 0.00010 0.00010 2.05678 R3 2.86174 0.00008 0.00000 0.00075 0.00071 2.86245 R4 2.61990 0.00096 0.00000 0.00048 0.00048 2.62038 R5 4.35056 0.00063 0.00000 0.02185 0.02187 4.37244 R6 2.05668 0.00002 0.00000 0.00010 0.00010 2.05678 R7 2.86174 0.00008 0.00000 0.00075 0.00071 2.86245 R8 2.61990 0.00096 0.00000 0.00047 0.00048 2.62037 R9 2.03435 0.00011 0.00000 0.00053 0.00053 2.03487 R10 2.62344 0.00083 0.00000 0.00190 0.00198 2.62542 R11 2.63125 0.00052 0.00000 0.00097 0.00104 2.63229 R12 2.03435 0.00011 0.00000 0.00052 0.00052 2.03487 R13 2.63125 0.00052 0.00000 0.00095 0.00103 2.63228 R14 2.06912 0.00016 0.00000 -0.00016 -0.00022 2.06889 R15 2.07477 0.00002 0.00000 0.00013 0.00013 2.07490 R16 2.94378 -0.00003 0.00000 0.00035 0.00030 2.94407 R17 4.41980 0.00049 0.00000 -0.01022 -0.01023 4.40957 R18 2.06912 0.00016 0.00000 -0.00016 -0.00022 2.06889 R19 2.07477 0.00002 0.00000 0.00013 0.00013 2.07490 R20 4.41996 0.00049 0.00000 -0.01036 -0.01037 4.40959 R21 2.05502 0.00003 0.00000 0.00010 0.00010 2.05511 R22 2.65738 -0.00007 0.00000 0.00183 0.00183 2.65921 R23 2.05502 0.00003 0.00000 0.00010 0.00010 2.05511 R24 2.69276 -0.00014 0.00000 0.00076 0.00074 2.69349 R25 2.69275 -0.00014 0.00000 0.00077 0.00074 2.69349 R26 2.07518 0.00025 0.00000 0.00181 0.00186 2.07704 R27 2.07632 0.00000 0.00000 -0.00097 -0.00097 2.07536 A1 1.73389 0.00002 0.00000 0.00596 0.00595 1.73984 A2 1.63794 -0.00026 0.00000 -0.00357 -0.00359 1.63435 A3 1.72386 0.00057 0.00000 0.00447 0.00450 1.72836 A4 2.01909 0.00000 0.00000 -0.00185 -0.00184 2.01725 A5 2.08070 -0.00004 0.00000 -0.00055 -0.00058 2.08012 A6 2.09921 -0.00011 0.00000 -0.00064 -0.00064 2.09857 A7 1.73385 0.00002 0.00000 0.00599 0.00598 1.73983 A8 1.63797 -0.00026 0.00000 -0.00360 -0.00363 1.63435 A9 1.72389 0.00057 0.00000 0.00443 0.00446 1.72835 A10 2.01909 0.00000 0.00000 -0.00184 -0.00183 2.01726 A11 2.08070 -0.00004 0.00000 -0.00055 -0.00058 2.08012 A12 2.09921 -0.00011 0.00000 -0.00063 -0.00063 2.09858 A13 1.54507 0.00013 0.00000 -0.00031 -0.00035 1.54471 A14 1.86582 -0.00010 0.00000 -0.00134 -0.00135 1.86448 A15 1.84172 0.00052 0.00000 0.01917 0.01921 1.86093 A16 2.22473 -0.00023 0.00000 -0.00770 -0.00770 2.21703 A17 1.99897 0.00010 0.00000 -0.00073 -0.00079 1.99818 A18 1.90324 -0.00016 0.00000 -0.00082 -0.00094 1.90229 A19 1.86584 -0.00010 0.00000 -0.00136 -0.00137 1.86447 A20 1.54510 0.00013 0.00000 -0.00036 -0.00040 1.54470 A21 1.84172 0.00052 0.00000 0.01916 0.01921 1.86092 A22 2.22471 -0.00023 0.00000 -0.00768 -0.00768 2.21704 A23 1.90323 -0.00016 0.00000 -0.00081 -0.00093 1.90230 A24 1.99896 0.00010 0.00000 -0.00072 -0.00077 1.99819 A25 1.91445 0.00000 0.00000 -0.00501 -0.00504 1.90941 A26 1.87746 -0.00004 0.00000 0.00164 0.00166 1.87912 A27 1.96718 0.00007 0.00000 0.00045 0.00046 1.96765 A28 1.84387 0.00003 0.00000 0.00029 0.00031 1.84418 A29 1.94790 -0.00006 0.00000 0.00263 0.00263 1.95053 A30 1.90751 0.00000 0.00000 0.00001 -0.00001 1.90750 A31 2.15597 0.00020 0.00000 -0.00271 -0.00274 2.15324 A32 1.96718 0.00007 0.00000 0.00045 0.00046 1.96765 A33 1.91445 0.00000 0.00000 -0.00501 -0.00504 1.90941 A34 1.87747 -0.00004 0.00000 0.00163 0.00165 1.87912 A35 1.94790 -0.00006 0.00000 0.00262 0.00262 1.95053 A36 1.90751 0.00000 0.00000 0.00001 -0.00001 1.90750 A37 1.84386 0.00003 0.00000 0.00030 0.00031 1.84418 A38 2.15592 0.00020 0.00000 -0.00266 -0.00269 2.15323 A39 2.09898 0.00007 0.00000 0.00010 0.00010 2.09908 A40 2.06734 -0.00010 0.00000 0.00022 0.00021 2.06755 A41 2.09144 0.00001 0.00000 -0.00059 -0.00059 2.09086 A42 2.06733 -0.00010 0.00000 0.00023 0.00022 2.06755 A43 2.09898 0.00007 0.00000 0.00010 0.00010 2.09908 A44 2.09144 0.00001 0.00000 -0.00059 -0.00059 2.09086 A45 1.86739 -0.00004 0.00000 -0.00129 -0.00154 1.86584 A46 1.86739 -0.00004 0.00000 -0.00129 -0.00155 1.86584 A47 1.87481 0.00037 0.00000 -0.00174 -0.00201 1.87280 A48 1.91670 -0.00022 0.00000 0.00260 0.00273 1.91943 A49 1.91669 -0.00005 0.00000 -0.00021 -0.00017 1.91652 A50 1.91670 -0.00022 0.00000 0.00260 0.00273 1.91943 A51 1.91670 -0.00005 0.00000 -0.00022 -0.00018 1.91652 A52 1.92169 0.00017 0.00000 -0.00297 -0.00305 1.91865 A53 1.05969 -0.00017 0.00000 0.00544 0.00543 1.06512 A54 1.80707 0.00013 0.00000 0.01615 0.01608 1.82315 A55 1.80707 0.00013 0.00000 0.01615 0.01609 1.82316 D1 0.86218 0.00022 0.00000 0.00922 0.00924 0.87142 D2 3.11217 0.00001 0.00000 0.00061 0.00063 3.11280 D3 -1.14639 0.00003 0.00000 0.00813 0.00813 -1.13826 D4 2.90121 0.00017 0.00000 0.00749 0.00751 2.90872 D5 -1.13198 -0.00004 0.00000 -0.00112 -0.00111 -1.13309 D6 0.89265 -0.00003 0.00000 0.00640 0.00639 0.89904 D7 -1.26239 0.00010 0.00000 0.00682 0.00682 -1.25556 D8 0.98761 -0.00012 0.00000 -0.00179 -0.00180 0.98581 D9 3.01223 -0.00010 0.00000 0.00573 0.00571 3.01794 D10 1.21952 0.00021 0.00000 0.00309 0.00311 1.22263 D11 -0.96236 0.00024 0.00000 0.00315 0.00318 -0.95918 D12 -2.95975 0.00023 0.00000 0.00448 0.00450 -2.95525 D13 3.00488 0.00010 0.00000 0.00766 0.00766 3.01254 D14 0.82300 0.00013 0.00000 0.00772 0.00773 0.83073 D15 -1.17439 0.00012 0.00000 0.00905 0.00905 -1.16534 D16 -0.56920 -0.00028 0.00000 0.00015 0.00015 -0.56904 D17 -2.75107 -0.00025 0.00000 0.00021 0.00022 -2.75085 D18 1.53472 -0.00026 0.00000 0.00154 0.00154 1.53626 D19 1.76159 0.00012 0.00000 0.00009 0.00010 1.76169 D20 -1.13930 0.00022 0.00000 0.00142 0.00143 -1.13787 D21 -0.08729 -0.00024 0.00000 -0.00963 -0.00963 -0.09691 D22 -2.98817 -0.00014 0.00000 -0.00830 -0.00829 -2.99647 D23 -2.78132 0.00014 0.00000 -0.00154 -0.00155 -2.78287 D24 0.60098 0.00024 0.00000 -0.00021 -0.00022 0.60076 D25 -3.11219 -0.00001 0.00000 -0.00059 -0.00061 -3.11280 D26 -0.86219 -0.00022 0.00000 -0.00921 -0.00923 -0.87142 D27 1.14637 -0.00003 0.00000 -0.00811 -0.00811 1.13826 D28 1.13196 0.00004 0.00000 0.00114 0.00112 1.13309 D29 -2.90122 -0.00017 0.00000 -0.00748 -0.00749 -2.90872 D30 -0.89266 0.00003 0.00000 -0.00639 -0.00638 -0.89904 D31 -0.98763 0.00011 0.00000 0.00181 0.00181 -0.98582 D32 1.26237 -0.00010 0.00000 -0.00681 -0.00680 1.25556 D33 -3.01225 0.00010 0.00000 -0.00572 -0.00569 -3.01794 D34 0.96232 -0.00024 0.00000 -0.00312 -0.00315 0.95917 D35 2.95971 -0.00023 0.00000 -0.00445 -0.00447 2.95524 D36 -1.21956 -0.00021 0.00000 -0.00307 -0.00308 -1.22264 D37 -0.82301 -0.00013 0.00000 -0.00770 -0.00771 -0.83072 D38 1.17438 -0.00012 0.00000 -0.00903 -0.00903 1.16535 D39 -3.00489 -0.00010 0.00000 -0.00765 -0.00764 -3.01253 D40 2.75109 0.00025 0.00000 -0.00024 -0.00026 2.75084 D41 -1.53470 0.00026 0.00000 -0.00157 -0.00158 -1.53627 D42 0.56922 0.00028 0.00000 -0.00019 -0.00019 0.56903 D43 1.13933 -0.00022 0.00000 -0.00144 -0.00145 1.13788 D44 -1.76154 -0.00012 0.00000 -0.00013 -0.00014 -1.76168 D45 2.98818 0.00014 0.00000 0.00828 0.00828 2.99646 D46 0.08731 0.00024 0.00000 0.00959 0.00959 0.09690 D47 -0.60101 -0.00024 0.00000 0.00025 0.00026 -0.60075 D48 2.78131 -0.00014 0.00000 0.00155 0.00157 2.78288 D49 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D50 -1.77121 0.00001 0.00000 0.00521 0.00522 -1.76599 D51 1.98323 0.00048 0.00000 0.02119 0.02121 2.00443 D52 1.77118 -0.00001 0.00000 -0.00515 -0.00516 1.76602 D53 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00002 D54 -2.52879 0.00047 0.00000 0.01605 0.01605 -2.51274 D55 -1.98321 -0.00048 0.00000 -0.02121 -0.02123 -2.00444 D56 2.52875 -0.00047 0.00000 -0.01600 -0.01600 2.51275 D57 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D58 -1.92346 0.00005 0.00000 0.01795 0.01790 -1.90556 D59 2.69135 -0.00039 0.00000 0.00924 0.00920 2.70055 D60 0.07544 0.00013 0.00000 0.02573 0.02574 0.10118 D61 1.92346 -0.00005 0.00000 -0.01795 -0.01790 1.90557 D62 -0.07545 -0.00013 0.00000 -0.02570 -0.02571 -0.10116 D63 -2.69132 0.00039 0.00000 -0.00929 -0.00925 -2.70057 D64 -1.77639 -0.00016 0.00000 -0.00627 -0.00622 -1.78261 D65 2.48797 -0.00013 0.00000 -0.00592 -0.00589 2.48208 D66 0.41657 -0.00011 0.00000 -0.00751 -0.00747 0.40909 D67 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D68 2.16352 0.00001 0.00000 -0.00425 -0.00428 2.15923 D69 -2.08662 0.00000 0.00000 -0.00234 -0.00236 -2.08897 D70 -2.16353 -0.00001 0.00000 0.00428 0.00431 -2.15922 D71 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D72 2.03304 0.00000 0.00000 0.00193 0.00194 2.03499 D73 2.08660 0.00000 0.00000 0.00237 0.00239 2.08899 D74 -2.03306 0.00000 0.00000 -0.00189 -0.00191 -2.03497 D75 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D76 -0.45110 0.00014 0.00000 0.00794 0.00790 -0.44320 D77 1.26119 0.00019 0.00000 0.01894 0.01898 1.28016 D78 1.77643 0.00016 0.00000 0.00622 0.00616 1.78260 D79 -0.41652 0.00011 0.00000 0.00746 0.00742 -0.40910 D80 -2.48792 0.00013 0.00000 0.00586 0.00583 -2.48209 D81 0.45108 -0.00014 0.00000 -0.00791 -0.00787 0.44320 D82 -1.26121 -0.00019 0.00000 -0.01890 -0.01894 -1.28015 D83 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D84 2.90195 -0.00009 0.00000 -0.00123 -0.00123 2.90072 D85 -2.90194 0.00009 0.00000 0.00121 0.00121 -2.90073 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 -0.12067 -0.00024 0.00000 -0.04114 -0.04117 -0.16183 D88 1.96312 -0.00041 0.00000 -0.03758 -0.03753 1.92560 D89 -2.20444 -0.00037 0.00000 -0.03974 -0.03967 -2.24412 D90 0.12067 0.00024 0.00000 0.04113 0.04115 0.16182 D91 -1.96312 0.00041 0.00000 0.03756 0.03751 -1.92560 D92 2.20445 0.00037 0.00000 0.03973 0.03966 2.24411 D93 -1.57564 -0.00002 0.00000 -0.00569 -0.00571 -1.58135 D94 -0.48231 -0.00016 0.00000 0.00469 0.00486 -0.47745 D95 0.48232 0.00016 0.00000 -0.00470 -0.00487 0.47744 D96 1.57565 0.00002 0.00000 0.00568 0.00569 1.58134 D97 2.59493 0.00007 0.00000 -0.00520 -0.00529 2.58964 D98 -2.59492 -0.00007 0.00000 0.00518 0.00527 -2.58965 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.042532 0.001800 NO RMS Displacement 0.008535 0.001200 NO Predicted change in Energy=-1.045592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.242172 0.706165 0.014081 2 6 0 -2.242321 -2.022710 0.014408 3 6 0 -4.155034 0.036355 -1.102137 4 1 0 -3.873950 0.684679 -1.914656 5 6 0 -4.155112 -1.352959 -1.101974 6 1 0 -3.874085 -2.001511 -1.914328 7 1 0 -2.343569 -3.102245 -0.080278 8 1 0 -2.343288 1.785691 -0.080852 9 6 0 -2.692677 -1.437058 1.336767 10 1 0 -3.675300 -1.842786 1.598391 11 1 0 -2.005966 -1.799759 2.112951 12 6 0 -2.692587 0.120878 1.336583 13 1 0 -3.675162 0.526780 1.598118 14 1 0 -2.005829 0.483684 2.112676 15 6 0 -1.297793 0.045181 -0.756652 16 1 0 -0.730087 0.585484 -1.510628 17 6 0 -1.297874 -1.362014 -0.756486 18 1 0 -0.730232 -1.902560 -1.510335 19 8 0 -5.235413 0.489852 -0.348865 20 8 0 -5.235529 -1.806164 -0.348585 21 6 0 -5.840383 -0.658053 0.240968 22 1 0 -5.667049 -0.657930 1.326335 23 1 0 -6.918957 -0.658024 0.034112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728876 0.000000 3 C 2.313791 3.024052 0.000000 4 H 2.526497 3.703168 1.076809 0.000000 5 C 3.024055 2.313794 1.389314 2.211667 0.000000 6 H 3.703163 2.526485 2.211671 2.686190 1.076808 7 H 3.810928 1.088399 3.765158 4.477477 2.717638 8 H 1.088399 3.810930 2.717650 2.630208 3.765172 9 C 2.558488 1.514742 3.202763 4.058193 2.844863 10 H 3.325816 2.143549 3.324781 4.332325 2.786058 11 H 3.277302 2.123548 4.280958 5.087575 3.892840 12 C 1.514743 2.558487 2.844863 3.504860 3.202770 13 H 2.143551 3.325819 2.786067 3.521935 3.324795 14 H 2.123548 3.277296 3.892840 4.444061 4.280963 15 C 1.386644 2.400592 2.878066 2.895949 3.199737 16 H 2.150744 3.378648 3.492659 3.171270 3.956685 17 C 2.400591 1.386642 3.199730 3.488048 2.878064 18 H 3.378647 2.150742 3.956676 4.091485 3.492653 19 O 3.022914 3.924734 1.392946 2.084044 2.264989 20 O 3.924731 3.022904 2.264991 3.242032 1.392943 21 C 3.854827 3.854824 2.264185 3.211930 2.264183 22 H 3.913125 3.913124 2.943756 3.939774 2.943756 23 H 4.871728 4.871723 3.067979 3.856502 3.067974 6 7 8 9 10 6 H 0.000000 7 H 2.630178 0.000000 8 H 4.477485 4.887936 0.000000 9 C 3.504847 2.214213 3.538055 0.000000 10 H 3.521917 2.485492 4.214257 1.094811 0.000000 11 H 4.444047 2.573072 4.216872 1.097992 1.747370 12 C 4.058189 3.538054 2.214212 1.557936 2.211390 13 H 4.332332 4.214258 2.485495 2.211389 2.369566 14 H 5.087567 4.216870 2.573066 2.182440 2.909310 15 C 3.488043 3.384881 2.139893 2.919784 3.842289 16 H 4.091484 4.271834 2.467220 4.006257 4.923086 17 C 2.895931 2.139892 3.384880 2.516509 3.380642 18 H 3.171248 2.467218 4.271834 3.489108 4.282660 19 O 3.242034 4.619314 3.180474 3.608303 3.415693 20 O 2.084045 3.180448 4.619324 3.072905 2.495269 21 C 3.211933 4.278432 4.278448 3.422817 2.816695 22 H 3.939775 4.358756 4.358766 3.074742 2.333444 23 H 3.856505 5.188592 5.188613 4.490574 3.791034 11 12 13 14 15 11 H 0.000000 12 C 2.182440 0.000000 13 H 2.909304 1.094810 0.000000 14 H 2.283442 1.097991 1.747369 0.000000 15 C 3.484241 2.516508 3.380645 2.987748 0.000000 16 H 4.521900 3.489108 4.282664 3.842682 1.087519 17 C 2.987756 2.919782 3.842291 3.484234 1.407194 18 H 3.842691 4.006256 4.923087 4.521893 2.164223 19 O 4.661779 3.072920 2.495293 4.060718 3.983576 20 O 4.060700 3.608300 3.415702 4.661777 4.370328 21 C 4.417077 3.422823 2.816711 4.417086 4.703712 22 H 3.914852 3.074747 2.333456 3.914862 4.891175 23 H 5.455513 4.490581 3.791053 5.455525 5.719903 16 17 18 19 20 16 H 0.000000 17 C 2.164223 0.000000 18 H 2.488044 1.087519 0.000000 19 O 4.653687 4.370329 5.231568 0.000000 20 O 5.231570 3.983564 4.653672 2.296016 0.000000 21 C 5.543428 4.703707 5.543420 1.425334 1.425335 22 H 5.828210 4.891172 5.828204 2.076056 2.076055 23 H 6.498819 5.719897 6.498808 2.073309 2.073310 21 22 23 21 C 0.000000 22 H 1.099120 0.000000 23 H 1.098232 1.799198 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191437 -1.364437 0.079784 2 6 0 -1.191433 1.364438 0.079785 3 6 0 0.755670 -0.694659 -0.975582 4 1 0 0.500405 -1.343094 -1.796490 5 6 0 0.755675 0.694655 -0.975585 6 1 0 0.500396 1.343096 -1.796483 7 1 0 -1.087301 2.443967 -0.011788 8 1 0 -1.087322 -2.443969 -0.011779 9 6 0 -0.783011 0.778968 1.415772 10 1 0 0.190845 1.184780 1.708230 11 1 0 -1.493897 1.141725 2.169850 12 6 0 -0.783018 -0.778968 1.415773 13 1 0 0.190832 -1.184786 1.708240 14 1 0 -1.493912 -1.141717 2.169847 15 6 0 -2.111052 -0.703595 -0.720452 16 1 0 -2.654650 -1.244019 -1.491906 17 6 0 -2.111045 0.703599 -0.720454 18 1 0 -2.654637 1.244026 -1.491910 19 8 0 1.811757 -1.148009 -0.188530 20 8 0 1.811751 1.148007 -0.188524 21 6 0 2.397752 -0.000001 0.419965 22 1 0 2.190247 -0.000003 1.499320 23 1 0 3.482318 0.000002 0.247256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9107337 1.0157674 0.9512570 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.9504448921 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Exo\lb3714_ex2_exo_ts_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000026 0.001967 -0.000008 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.506561880 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354163 -0.000045616 -0.000031285 2 6 0.000352912 0.000045040 -0.000031706 3 6 -0.000274656 -0.000224343 0.000036526 4 1 0.000049760 0.000005459 0.000042985 5 6 -0.000272666 0.000224500 0.000037693 6 1 0.000049177 -0.000005468 0.000042452 7 1 -0.000033662 0.000005124 0.000007670 8 1 -0.000034255 -0.000005271 0.000007190 9 6 -0.000005056 0.000013229 0.000025300 10 1 -0.000010954 0.000091877 0.000073078 11 1 0.000021243 0.000002756 -0.000050131 12 6 -0.000005029 -0.000013243 0.000024759 13 1 -0.000011320 -0.000091738 0.000073037 14 1 0.000021331 -0.000002839 -0.000050086 15 6 -0.000043024 0.000055030 0.000017486 16 1 0.000011941 0.000006471 0.000019194 17 6 -0.000041412 -0.000054758 0.000017248 18 1 0.000011992 -0.000006416 0.000019236 19 8 -0.000154782 -0.000147079 0.000239342 20 8 -0.000155556 0.000147191 0.000238690 21 6 -0.000100502 0.000000094 -0.000602337 22 1 0.000193939 -0.000000046 -0.000127616 23 1 0.000076418 0.000000048 -0.000028723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602337 RMS 0.000132221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315600 RMS 0.000060754 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 --- -0.04193 0.00053 0.00119 0.00207 0.00372 Eigenvalues --- 0.00724 0.01372 0.01394 0.01480 0.01502 Eigenvalues --- 0.01802 0.01954 0.02286 0.02339 0.02499 Eigenvalues --- 0.02858 0.03064 0.03273 0.03283 0.03656 Eigenvalues --- 0.04013 0.04246 0.04684 0.04968 0.05223 Eigenvalues --- 0.05225 0.05354 0.05433 0.06128 0.06358 Eigenvalues --- 0.08155 0.08267 0.08767 0.09272 0.11103 Eigenvalues --- 0.11643 0.12034 0.12651 0.15397 0.16181 Eigenvalues --- 0.16858 0.18759 0.22851 0.23764 0.25383 Eigenvalues --- 0.25878 0.27428 0.28166 0.29661 0.30200 Eigenvalues --- 0.30797 0.31874 0.33138 0.33754 0.34977 Eigenvalues --- 0.34997 0.35867 0.35956 0.38581 0.38711 Eigenvalues --- 0.40515 0.40813 0.43031 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 -0.56313 -0.56304 -0.17258 0.17256 0.14683 D59 R10 D50 D52 D47 1 -0.14681 0.13307 -0.11264 0.11263 -0.10556 RFO step: Lambda0=2.243301756D-06 Lambda=-7.29767922D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192654 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37243 0.00023 0.00000 -0.00240 -0.00240 4.37003 R2 2.05678 0.00000 0.00000 0.00002 0.00002 2.05679 R3 2.86245 -0.00003 0.00000 0.00029 0.00029 2.86274 R4 2.62038 -0.00007 0.00000 0.00038 0.00038 2.62076 R5 4.37244 0.00023 0.00000 -0.00254 -0.00254 4.36990 R6 2.05678 0.00000 0.00000 0.00002 0.00002 2.05679 R7 2.86245 -0.00003 0.00000 0.00029 0.00029 2.86274 R8 2.62037 -0.00007 0.00000 0.00039 0.00039 2.62076 R9 2.03487 -0.00002 0.00000 0.00003 0.00003 2.03491 R10 2.62542 -0.00014 0.00000 0.00065 0.00065 2.62607 R11 2.63229 0.00000 0.00000 -0.00014 -0.00013 2.63215 R12 2.03487 -0.00002 0.00000 0.00003 0.00003 2.03491 R13 2.63228 0.00000 0.00000 -0.00012 -0.00012 2.63216 R14 2.06889 0.00001 0.00000 0.00003 0.00002 2.06892 R15 2.07490 -0.00002 0.00000 -0.00009 -0.00009 2.07482 R16 2.94407 -0.00013 0.00000 -0.00040 -0.00041 2.94367 R17 4.40957 0.00002 0.00000 0.01339 0.01339 4.42296 R18 2.06889 0.00001 0.00000 0.00003 0.00003 2.06892 R19 2.07490 -0.00002 0.00000 -0.00009 -0.00009 2.07482 R20 4.40959 0.00002 0.00000 0.01336 0.01336 4.42295 R21 2.05511 0.00000 0.00000 -0.00002 -0.00002 2.05510 R22 2.65921 0.00001 0.00000 -0.00052 -0.00052 2.65869 R23 2.05511 0.00000 0.00000 -0.00002 -0.00002 2.05510 R24 2.69349 -0.00032 0.00000 -0.00107 -0.00107 2.69242 R25 2.69349 -0.00032 0.00000 -0.00108 -0.00108 2.69242 R26 2.07704 0.00005 0.00000 -0.00022 -0.00022 2.07682 R27 2.07536 -0.00007 0.00000 -0.00013 -0.00013 2.07523 A1 1.73984 -0.00002 0.00000 0.00042 0.00042 1.74026 A2 1.63435 -0.00006 0.00000 0.00066 0.00066 1.63501 A3 1.72836 0.00007 0.00000 0.00046 0.00046 1.72882 A4 2.01725 -0.00001 0.00000 -0.00036 -0.00036 2.01689 A5 2.08012 -0.00001 0.00000 -0.00008 -0.00008 2.08004 A6 2.09857 0.00002 0.00000 -0.00025 -0.00025 2.09832 A7 1.73983 -0.00002 0.00000 0.00043 0.00043 1.74026 A8 1.63435 -0.00006 0.00000 0.00069 0.00069 1.63504 A9 1.72835 0.00007 0.00000 0.00049 0.00049 1.72885 A10 2.01726 -0.00001 0.00000 -0.00037 -0.00037 2.01689 A11 2.08012 -0.00001 0.00000 -0.00008 -0.00008 2.08004 A12 2.09858 0.00002 0.00000 -0.00026 -0.00026 2.09831 A13 1.54471 -0.00007 0.00000 -0.00015 -0.00015 1.54456 A14 1.86448 -0.00002 0.00000 -0.00006 -0.00006 1.86442 A15 1.86093 0.00010 0.00000 0.00230 0.00230 1.86323 A16 2.21703 0.00002 0.00000 -0.00094 -0.00094 2.21608 A17 1.99818 -0.00001 0.00000 0.00000 0.00000 1.99818 A18 1.90229 -0.00002 0.00000 -0.00019 -0.00019 1.90210 A19 1.86447 -0.00002 0.00000 -0.00002 -0.00002 1.86445 A20 1.54470 -0.00007 0.00000 -0.00010 -0.00010 1.54460 A21 1.86092 0.00010 0.00000 0.00231 0.00231 1.86323 A22 2.21704 0.00002 0.00000 -0.00097 -0.00097 2.21606 A23 1.90230 -0.00002 0.00000 -0.00021 -0.00021 1.90209 A24 1.99819 -0.00001 0.00000 -0.00002 -0.00002 1.99816 A25 1.90941 0.00000 0.00000 0.00055 0.00055 1.90996 A26 1.87912 -0.00001 0.00000 -0.00019 -0.00019 1.87893 A27 1.96765 0.00000 0.00000 -0.00018 -0.00017 1.96747 A28 1.84418 0.00003 0.00000 0.00042 0.00042 1.84460 A29 1.95053 -0.00001 0.00000 -0.00086 -0.00087 1.94966 A30 1.90750 -0.00001 0.00000 0.00032 0.00032 1.90782 A31 2.15324 0.00002 0.00000 0.00158 0.00157 2.15481 A32 1.96765 0.00000 0.00000 -0.00018 -0.00018 1.96747 A33 1.90941 0.00000 0.00000 0.00054 0.00055 1.90996 A34 1.87912 -0.00001 0.00000 -0.00018 -0.00018 1.87894 A35 1.95053 -0.00001 0.00000 -0.00086 -0.00087 1.94966 A36 1.90750 -0.00001 0.00000 0.00032 0.00032 1.90782 A37 1.84418 0.00003 0.00000 0.00042 0.00042 1.84460 A38 2.15323 0.00002 0.00000 0.00159 0.00159 2.15481 A39 2.09908 0.00000 0.00000 0.00006 0.00006 2.09914 A40 2.06755 -0.00002 0.00000 -0.00020 -0.00020 2.06735 A41 2.09086 0.00002 0.00000 0.00026 0.00026 2.09112 A42 2.06755 -0.00002 0.00000 -0.00021 -0.00021 2.06734 A43 2.09908 0.00000 0.00000 0.00007 0.00007 2.09915 A44 2.09086 0.00002 0.00000 0.00026 0.00026 2.09112 A45 1.86584 -0.00006 0.00000 0.00008 0.00008 1.86592 A46 1.86584 -0.00006 0.00000 0.00008 0.00008 1.86592 A47 1.87280 0.00018 0.00000 0.00081 0.00081 1.87361 A48 1.91943 -0.00013 0.00000 -0.00123 -0.00123 1.91820 A49 1.91652 -0.00001 0.00000 0.00040 0.00040 1.91692 A50 1.91943 -0.00013 0.00000 -0.00123 -0.00123 1.91821 A51 1.91652 -0.00001 0.00000 0.00040 0.00040 1.91692 A52 1.91865 0.00011 0.00000 0.00083 0.00083 1.91948 A53 1.06512 -0.00005 0.00000 -0.00455 -0.00454 1.06058 A54 1.82315 0.00011 0.00000 -0.00021 -0.00022 1.82293 A55 1.82316 0.00011 0.00000 -0.00022 -0.00023 1.82293 D1 0.87142 0.00001 0.00000 0.00127 0.00127 0.87270 D2 3.11280 0.00000 0.00000 0.00020 0.00020 3.11300 D3 -1.13826 0.00003 0.00000 0.00107 0.00107 -1.13719 D4 2.90872 -0.00002 0.00000 0.00112 0.00112 2.90984 D5 -1.13309 -0.00002 0.00000 0.00005 0.00005 -1.13304 D6 0.89904 0.00000 0.00000 0.00091 0.00091 0.89995 D7 -1.25556 0.00000 0.00000 0.00109 0.00109 -1.25447 D8 0.98581 -0.00001 0.00000 0.00002 0.00002 0.98583 D9 3.01794 0.00002 0.00000 0.00089 0.00089 3.01883 D10 1.22263 0.00005 0.00000 -0.00023 -0.00023 1.22240 D11 -0.95918 0.00006 0.00000 0.00061 0.00062 -0.95856 D12 -2.95525 0.00003 0.00000 -0.00006 -0.00006 -2.95531 D13 3.01254 -0.00001 0.00000 0.00052 0.00052 3.01306 D14 0.83073 0.00001 0.00000 0.00136 0.00136 0.83209 D15 -1.16534 -0.00002 0.00000 0.00069 0.00069 -1.16465 D16 -0.56904 0.00000 0.00000 -0.00113 -0.00113 -0.57017 D17 -2.75085 0.00002 0.00000 -0.00029 -0.00028 -2.75113 D18 1.53626 -0.00002 0.00000 -0.00096 -0.00096 1.53530 D19 1.76169 0.00003 0.00000 0.00078 0.00078 1.76247 D20 -1.13787 0.00002 0.00000 0.00018 0.00018 -1.13768 D21 -0.09691 0.00001 0.00000 0.00002 0.00002 -0.09690 D22 -2.99647 0.00000 0.00000 -0.00058 -0.00058 -2.99705 D23 -2.78287 0.00000 0.00000 0.00179 0.00179 -2.78108 D24 0.60076 -0.00001 0.00000 0.00119 0.00119 0.60196 D25 -3.11280 0.00000 0.00000 -0.00021 -0.00021 -3.11301 D26 -0.87142 -0.00001 0.00000 -0.00128 -0.00128 -0.87271 D27 1.13826 -0.00003 0.00000 -0.00108 -0.00108 1.13718 D28 1.13309 0.00002 0.00000 -0.00005 -0.00005 1.13303 D29 -2.90872 0.00002 0.00000 -0.00113 -0.00113 -2.90985 D30 -0.89904 0.00000 0.00000 -0.00092 -0.00092 -0.89996 D31 -0.98582 0.00001 0.00000 -0.00002 -0.00002 -0.98584 D32 1.25556 0.00000 0.00000 -0.00110 -0.00110 1.25446 D33 -3.01794 -0.00002 0.00000 -0.00089 -0.00089 -3.01884 D34 0.95917 -0.00006 0.00000 -0.00060 -0.00060 0.95857 D35 2.95524 -0.00003 0.00000 0.00008 0.00008 2.95532 D36 -1.22264 -0.00005 0.00000 0.00024 0.00024 -1.22240 D37 -0.83072 -0.00001 0.00000 -0.00137 -0.00137 -0.83209 D38 1.16535 0.00002 0.00000 -0.00069 -0.00069 1.16466 D39 -3.01253 0.00001 0.00000 -0.00053 -0.00053 -3.01306 D40 2.75084 -0.00002 0.00000 0.00035 0.00035 2.75119 D41 -1.53627 0.00002 0.00000 0.00103 0.00103 -1.53525 D42 0.56903 0.00000 0.00000 0.00119 0.00119 0.57022 D43 1.13788 -0.00002 0.00000 -0.00018 -0.00018 1.13769 D44 -1.76168 -0.00003 0.00000 -0.00076 -0.00076 -1.76244 D45 2.99646 0.00000 0.00000 0.00061 0.00061 2.99707 D46 0.09690 -0.00001 0.00000 0.00004 0.00004 0.09693 D47 -0.60075 0.00001 0.00000 -0.00124 -0.00124 -0.60199 D48 2.78288 0.00000 0.00000 -0.00182 -0.00182 2.78106 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.76599 0.00010 0.00000 0.00059 0.00059 -1.76540 D51 2.00443 0.00010 0.00000 0.00258 0.00258 2.00701 D52 1.76602 -0.00010 0.00000 -0.00068 -0.00068 1.76534 D53 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D54 -2.51274 0.00001 0.00000 0.00190 0.00190 -2.51083 D55 -2.00444 -0.00010 0.00000 -0.00256 -0.00256 -2.00700 D56 2.51275 -0.00001 0.00000 -0.00197 -0.00197 2.51078 D57 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 D58 -1.90556 -0.00008 0.00000 -0.00287 -0.00287 -1.90843 D59 2.70055 -0.00005 0.00000 -0.00383 -0.00383 2.69673 D60 0.10118 -0.00006 0.00000 -0.00184 -0.00184 0.09933 D61 1.90557 0.00008 0.00000 0.00287 0.00287 1.90844 D62 -0.10116 0.00006 0.00000 0.00180 0.00180 -0.09936 D63 -2.70057 0.00005 0.00000 0.00389 0.00389 -2.69668 D64 -1.78261 0.00005 0.00000 0.00504 0.00504 -1.77756 D65 2.48208 0.00004 0.00000 0.00478 0.00478 2.48686 D66 0.40909 0.00004 0.00000 0.00460 0.00460 0.41369 D67 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D68 2.15923 -0.00001 0.00000 -0.00011 -0.00011 2.15912 D69 -2.08897 0.00001 0.00000 0.00009 0.00009 -2.08889 D70 -2.15922 0.00001 0.00000 0.00004 0.00004 -2.15918 D71 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D72 2.03499 0.00003 0.00000 0.00016 0.00016 2.03515 D73 2.08899 -0.00001 0.00000 -0.00016 -0.00016 2.08882 D74 -2.03497 -0.00003 0.00000 -0.00024 -0.00024 -2.03521 D75 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D76 -0.44320 -0.00004 0.00000 -0.00454 -0.00454 -0.44774 D77 1.28016 0.00002 0.00000 -0.00549 -0.00549 1.27467 D78 1.78260 -0.00005 0.00000 -0.00499 -0.00499 1.77761 D79 -0.40910 -0.00004 0.00000 -0.00454 -0.00455 -0.41365 D80 -2.48209 -0.00004 0.00000 -0.00472 -0.00472 -2.48681 D81 0.44320 0.00004 0.00000 0.00452 0.00452 0.44772 D82 -1.28015 -0.00002 0.00000 0.00545 0.00545 -1.27470 D83 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D84 2.90072 0.00001 0.00000 0.00057 0.00057 2.90129 D85 -2.90073 -0.00001 0.00000 -0.00054 -0.00054 -2.90127 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 -0.16183 0.00007 0.00000 0.00284 0.00284 -0.15899 D88 1.92560 -0.00006 0.00000 0.00115 0.00115 1.92674 D89 -2.24412 -0.00002 0.00000 0.00165 0.00165 -2.24246 D90 0.16182 -0.00007 0.00000 -0.00282 -0.00282 0.15900 D91 -1.92560 0.00006 0.00000 -0.00113 -0.00113 -1.92673 D92 2.24411 0.00002 0.00000 -0.00164 -0.00164 2.24247 D93 -1.58135 -0.00002 0.00000 0.00266 0.00265 -1.57869 D94 -0.47745 -0.00004 0.00000 -0.00216 -0.00216 -0.47961 D95 0.47744 0.00004 0.00000 0.00216 0.00216 0.47960 D96 1.58134 0.00002 0.00000 -0.00266 -0.00265 1.57869 D97 2.58964 0.00001 0.00000 0.00241 0.00241 2.59205 D98 -2.58965 -0.00001 0.00000 -0.00241 -0.00240 -2.59205 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.011990 0.001800 NO RMS Displacement 0.001926 0.001200 NO Predicted change in Energy=-2.527043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.242177 0.705877 0.013924 2 6 0 -2.242365 -2.022411 0.014229 3 6 0 -4.155067 0.036522 -1.099881 4 1 0 -3.874010 0.684039 -1.913073 5 6 0 -4.155124 -1.353137 -1.099705 6 1 0 -3.874167 -2.000869 -1.912763 7 1 0 -2.343380 -3.102024 -0.079909 8 1 0 -2.343068 1.785479 -0.080477 9 6 0 -2.690608 -1.436946 1.337566 10 1 0 -3.673167 -1.841798 1.600838 11 1 0 -2.002617 -1.799965 2.112402 12 6 0 -2.690523 0.120775 1.337384 13 1 0 -3.673046 0.525798 1.600530 14 1 0 -2.002518 0.483900 2.112158 15 6 0 -1.297943 0.045040 -0.757475 16 1 0 -0.730271 0.585585 -1.511292 17 6 0 -1.298031 -1.361877 -0.757314 18 1 0 -0.730427 -1.902667 -1.511006 19 8 0 -5.236681 0.489729 -0.348339 20 8 0 -5.236795 -1.806052 -0.348056 21 6 0 -5.843723 -0.658060 0.238211 22 1 0 -5.673126 -0.657932 1.323895 23 1 0 -6.921534 -0.658031 0.027767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728288 0.000000 3 C 2.312520 3.023057 0.000000 4 H 2.525208 3.701572 1.076825 0.000000 5 C 3.023091 2.312450 1.389659 2.211489 0.000000 6 H 3.701620 2.525181 2.211479 2.684908 1.076827 7 H 3.810401 1.088407 3.764707 4.476337 2.716800 8 H 1.088407 3.810398 2.716870 2.629708 3.764743 9 C 2.558283 1.514897 3.202640 4.057792 2.844666 10 H 3.325159 2.144095 3.324785 4.332178 2.786396 11 H 3.277232 2.123509 4.280711 5.086929 3.892374 12 C 1.514894 2.558286 2.844688 3.504765 3.202636 13 H 2.144093 3.325141 2.786388 3.522902 3.324766 14 H 2.123511 3.277259 3.892405 4.443538 4.280711 15 C 1.386845 2.400378 2.877581 2.894797 3.199297 16 H 2.150956 3.378651 3.492844 3.170838 3.956977 17 C 2.400381 1.386848 3.199301 3.486721 2.877549 18 H 3.378654 2.150961 3.956973 4.090822 3.492807 19 O 3.024072 3.925332 1.392875 2.083991 2.265055 20 O 3.925373 3.024016 2.265050 3.241452 1.392882 21 C 3.857689 3.857642 2.263734 3.210766 2.263739 22 H 3.917577 3.917544 2.943036 3.938993 2.943039 23 H 4.874097 4.874048 3.067138 3.854272 3.067147 6 7 8 9 10 6 H 0.000000 7 H 2.629678 0.000000 8 H 4.476379 4.887503 0.000000 9 C 3.504777 2.214111 3.537747 0.000000 10 H 3.522938 2.486244 4.213445 1.094824 0.000000 11 H 4.443537 2.572490 4.216638 1.097946 1.747623 12 C 4.057812 3.537748 2.214112 1.557721 2.210586 13 H 4.332173 4.213428 2.486247 2.210587 2.367596 14 H 5.086958 4.216657 2.572495 2.182455 2.908847 15 C 3.486741 3.384678 2.140032 2.919760 3.842328 16 H 4.090844 4.271936 2.467405 4.006188 4.923228 17 C 2.894797 2.140033 3.384680 2.516630 3.381194 18 H 3.170829 2.467410 4.271936 3.489064 4.283339 19 O 3.241442 4.619950 3.181779 3.610657 3.417585 20 O 2.083990 3.181713 4.619994 3.075814 2.498879 21 C 3.210759 4.280953 4.281008 3.428904 2.822995 22 H 3.938996 4.362506 4.362546 3.082606 2.340528 23 H 3.854260 5.190780 5.190840 4.497001 3.798387 11 12 13 14 15 11 H 0.000000 12 C 2.182455 0.000000 13 H 2.908868 1.094825 0.000000 14 H 2.283865 1.097946 1.747622 0.000000 15 C 3.483792 2.516634 3.381187 2.987276 0.000000 16 H 4.521158 3.489066 4.283332 3.841658 1.087511 17 C 2.987245 2.919768 3.842322 3.483829 1.406918 18 H 3.841627 4.006197 4.923220 4.521198 2.164127 19 O 4.664453 3.075827 2.498870 4.063729 3.984820 20 O 4.063717 3.610661 3.417575 4.664449 4.371352 21 C 4.423871 3.428912 2.822990 4.423868 4.706363 22 H 3.924107 3.082611 2.340526 3.924093 4.895763 23 H 5.463100 4.497010 3.798383 5.463096 5.721511 16 17 18 19 20 16 H 0.000000 17 C 2.164127 0.000000 18 H 2.488252 1.087510 0.000000 19 O 4.655038 4.371347 5.232750 0.000000 20 O 5.232762 3.984802 4.655012 2.295781 0.000000 21 C 5.545701 4.706351 5.545683 1.424767 1.424765 22 H 5.832360 4.895756 5.832349 2.074603 2.074604 23 H 6.499771 5.721498 6.499750 2.073051 2.073052 21 22 23 21 C 0.000000 22 H 1.099006 0.000000 23 H 1.098164 1.799575 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191650 -1.364146 0.078993 2 6 0 -1.191591 1.364143 0.079041 3 6 0 0.755785 -0.694807 -0.973257 4 1 0 0.500854 -1.342415 -1.794942 5 6 0 0.755776 0.694852 -0.973213 6 1 0 0.500884 1.342493 -1.794886 7 1 0 -1.087669 2.443751 -0.011930 8 1 0 -1.087751 -2.443751 -0.012035 9 6 0 -0.785787 0.778824 1.416067 10 1 0 0.187852 1.183747 1.710525 11 1 0 -1.498173 1.141885 2.168514 12 6 0 -0.785798 -0.778896 1.416032 13 1 0 0.187843 -1.183848 1.710442 14 1 0 -1.498165 -1.141980 2.168488 15 6 0 -2.110811 -0.703426 -0.722213 16 1 0 -2.654111 -1.244068 -1.493712 17 6 0 -2.110790 0.703492 -0.722185 18 1 0 -2.654073 1.244183 -1.493661 19 8 0 1.812881 -1.147893 -0.187533 20 8 0 1.812886 1.147889 -0.187467 21 6 0 2.400843 -0.000019 0.417983 22 1 0 2.195682 -0.000052 1.497669 23 1 0 3.484822 -0.000018 0.242046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115189 1.0149627 0.9504987 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8943562050 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Exo\lb3714_ex2_exo_ts_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000247 0.000003 Ang= -0.03 deg. 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) = -500.506564728 A.U. after 9 cycles NFock= 9 Conv=0.23D-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 0.000105075 -0.000007360 0.000023613 2 6 0.000106819 0.000007695 0.000024024 3 6 -0.000059512 -0.000132940 -0.000027387 4 1 0.000019752 0.000017644 0.000029465 5 6 -0.000061956 0.000133153 -0.000028173 6 1 0.000020256 -0.000017606 0.000029924 7 1 -0.000029372 0.000005417 -0.000012167 8 1 -0.000029002 -0.000005347 -0.000011992 9 6 -0.000009013 -0.000001274 -0.000038128 10 1 0.000007982 0.000012779 0.000047131 11 1 0.000011275 0.000000268 -0.000006821 12 6 -0.000009028 0.000001156 -0.000037577 13 1 0.000008247 -0.000012788 0.000046943 14 1 0.000011233 -0.000000317 -0.000006856 15 6 -0.000027578 0.000052374 0.000003883 16 1 0.000006071 0.000004684 0.000008910 17 6 -0.000028837 -0.000052537 0.000004307 18 1 0.000006030 -0.000004730 0.000008855 19 8 0.000011835 0.000059026 -0.000022745 20 8 0.000012049 -0.000059008 -0.000022572 21 6 -0.000084636 -0.000000143 -0.000009053 22 1 0.000009094 -0.000000049 0.000010511 23 1 0.000003215 -0.000000097 -0.000014096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133153 RMS 0.000038983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053954 RMS 0.000012649 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 --- -0.04030 0.00053 0.00090 0.00207 0.00372 Eigenvalues --- 0.00525 0.01372 0.01425 0.01478 0.01480 Eigenvalues --- 0.01791 0.01954 0.02286 0.02332 0.02499 Eigenvalues --- 0.02859 0.03064 0.03278 0.03283 0.03656 Eigenvalues --- 0.04010 0.04246 0.04684 0.04941 0.05223 Eigenvalues --- 0.05230 0.05355 0.05425 0.06078 0.06359 Eigenvalues --- 0.08154 0.08257 0.08776 0.09273 0.11103 Eigenvalues --- 0.11643 0.12034 0.12651 0.15398 0.16153 Eigenvalues --- 0.16858 0.18776 0.22887 0.23764 0.25385 Eigenvalues --- 0.25876 0.27423 0.28168 0.29652 0.30200 Eigenvalues --- 0.30797 0.31873 0.33140 0.33765 0.34977 Eigenvalues --- 0.34997 0.35867 0.35956 0.38581 0.38711 Eigenvalues --- 0.40515 0.40819 0.43026 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 0.56581 0.56542 -0.17024 0.17005 0.14306 D63 R10 D52 D50 D24 1 -0.14288 -0.13250 -0.11593 0.11566 -0.10518 RFO step: Lambda0=2.422901230D-07 Lambda=-1.05505876D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136359 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37003 0.00005 0.00000 -0.00218 -0.00218 4.36785 R2 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R3 2.86274 -0.00001 0.00000 -0.00005 -0.00005 2.86268 R4 2.62076 -0.00003 0.00000 0.00023 0.00023 2.62099 R5 4.36990 0.00005 0.00000 -0.00142 -0.00142 4.36848 R6 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R7 2.86274 -0.00001 0.00000 -0.00008 -0.00008 2.86266 R8 2.62076 -0.00004 0.00000 0.00019 0.00019 2.62095 R9 2.03491 -0.00001 0.00000 0.00000 0.00000 2.03490 R10 2.62607 -0.00005 0.00000 0.00004 0.00004 2.62612 R11 2.63215 0.00001 0.00000 0.00006 0.00007 2.63222 R12 2.03491 -0.00001 0.00000 -0.00002 -0.00002 2.03489 R13 2.63216 0.00001 0.00000 -0.00001 -0.00001 2.63215 R14 2.06892 0.00001 0.00000 0.00001 0.00001 2.06893 R15 2.07482 0.00000 0.00000 0.00003 0.00003 2.07484 R16 2.94367 -0.00001 0.00000 -0.00009 -0.00010 2.94357 R17 4.42296 0.00002 0.00000 0.01106 0.01106 4.43402 R18 2.06892 0.00001 0.00000 0.00000 0.00000 2.06892 R19 2.07482 0.00000 0.00000 0.00002 0.00002 2.07484 R20 4.42295 0.00002 0.00000 0.01108 0.01108 4.43404 R21 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05509 R22 2.65869 0.00003 0.00000 -0.00007 -0.00007 2.65862 R23 2.05510 0.00000 0.00000 0.00000 0.00000 2.05509 R24 2.69242 0.00003 0.00000 0.00031 0.00031 2.69273 R25 2.69242 0.00003 0.00000 0.00033 0.00033 2.69275 R26 2.07682 0.00005 0.00000 0.00001 0.00001 2.07683 R27 2.07523 0.00000 0.00000 0.00003 0.00003 2.07526 A1 1.74026 -0.00001 0.00000 -0.00049 -0.00049 1.73977 A2 1.63501 0.00000 0.00000 0.00093 0.00093 1.63594 A3 1.72882 0.00000 0.00000 0.00011 0.00011 1.72893 A4 2.01689 0.00000 0.00000 0.00000 0.00000 2.01689 A5 2.08004 0.00000 0.00000 0.00015 0.00015 2.08019 A6 2.09832 0.00000 0.00000 -0.00040 -0.00040 2.09793 A7 1.74026 -0.00001 0.00000 -0.00049 -0.00049 1.73977 A8 1.63504 0.00000 0.00000 0.00076 0.00076 1.63580 A9 1.72885 0.00000 0.00000 -0.00004 -0.00004 1.72881 A10 2.01689 0.00000 0.00000 0.00003 0.00004 2.01692 A11 2.08004 0.00000 0.00000 0.00017 0.00018 2.08021 A12 2.09831 0.00000 0.00000 -0.00032 -0.00032 2.09799 A13 1.54456 -0.00002 0.00000 -0.00028 -0.00028 1.54428 A14 1.86442 0.00000 0.00000 0.00015 0.00015 1.86457 A15 1.86323 0.00000 0.00000 0.00064 0.00064 1.86387 A16 2.21608 0.00001 0.00000 -0.00012 -0.00011 2.21597 A17 1.99818 -0.00002 0.00000 -0.00023 -0.00023 1.99795 A18 1.90210 0.00002 0.00000 0.00006 0.00006 1.90216 A19 1.86445 0.00000 0.00000 -0.00002 -0.00002 1.86443 A20 1.54460 -0.00002 0.00000 -0.00053 -0.00053 1.54407 A21 1.86323 0.00000 0.00000 0.00060 0.00060 1.86383 A22 2.21606 0.00001 0.00000 0.00001 0.00001 2.21607 A23 1.90209 0.00002 0.00000 0.00014 0.00014 1.90223 A24 1.99816 -0.00002 0.00000 -0.00015 -0.00015 1.99801 A25 1.90996 0.00001 0.00000 0.00064 0.00064 1.91060 A26 1.87893 -0.00001 0.00000 -0.00024 -0.00024 1.87870 A27 1.96747 0.00000 0.00000 -0.00006 -0.00006 1.96741 A28 1.84460 0.00000 0.00000 -0.00008 -0.00008 1.84452 A29 1.94966 -0.00001 0.00000 -0.00016 -0.00017 1.94949 A30 1.90782 0.00000 0.00000 -0.00011 -0.00011 1.90772 A31 2.15481 0.00001 0.00000 0.00043 0.00043 2.15524 A32 1.96747 0.00000 0.00000 -0.00005 -0.00005 1.96742 A33 1.90996 0.00001 0.00000 0.00064 0.00064 1.91060 A34 1.87894 -0.00001 0.00000 -0.00027 -0.00027 1.87867 A35 1.94966 -0.00001 0.00000 -0.00017 -0.00017 1.94949 A36 1.90782 0.00000 0.00000 -0.00010 -0.00010 1.90772 A37 1.84460 0.00000 0.00000 -0.00006 -0.00006 1.84454 A38 2.15481 0.00001 0.00000 0.00039 0.00038 2.15520 A39 2.09914 0.00000 0.00000 0.00007 0.00007 2.09921 A40 2.06735 0.00000 0.00000 -0.00015 -0.00015 2.06720 A41 2.09112 0.00001 0.00000 0.00010 0.00010 2.09122 A42 2.06734 0.00000 0.00000 -0.00010 -0.00010 2.06724 A43 2.09915 0.00000 0.00000 0.00004 0.00004 2.09919 A44 2.09112 0.00001 0.00000 0.00009 0.00009 2.09121 A45 1.86592 -0.00001 0.00000 0.00010 0.00010 1.86602 A46 1.86592 -0.00001 0.00000 0.00008 0.00008 1.86601 A47 1.87361 0.00000 0.00000 0.00003 0.00003 1.87364 A48 1.91820 -0.00001 0.00000 -0.00005 -0.00005 1.91815 A49 1.91692 0.00000 0.00000 -0.00001 -0.00001 1.91691 A50 1.91821 -0.00001 0.00000 -0.00007 -0.00007 1.91813 A51 1.91692 0.00000 0.00000 -0.00003 -0.00003 1.91689 A52 1.91948 0.00002 0.00000 0.00014 0.00014 1.91962 A53 1.06058 -0.00001 0.00000 -0.00313 -0.00312 1.05746 A54 1.82293 0.00001 0.00000 -0.00107 -0.00107 1.82186 A55 1.82293 0.00001 0.00000 -0.00103 -0.00103 1.82190 D1 0.87270 -0.00001 0.00000 0.00035 0.00035 0.87305 D2 3.11300 0.00000 0.00000 0.00016 0.00016 3.11316 D3 -1.13719 0.00002 0.00000 0.00062 0.00062 -1.13657 D4 2.90984 -0.00001 0.00000 0.00048 0.00048 2.91032 D5 -1.13304 0.00000 0.00000 0.00029 0.00029 -1.13275 D6 0.89995 0.00002 0.00000 0.00075 0.00075 0.90070 D7 -1.25447 0.00000 0.00000 0.00031 0.00031 -1.25416 D8 0.98583 0.00000 0.00000 0.00011 0.00011 0.98595 D9 3.01883 0.00002 0.00000 0.00057 0.00057 3.01940 D10 1.22240 0.00000 0.00000 -0.00049 -0.00049 1.22192 D11 -0.95856 0.00000 0.00000 -0.00072 -0.00071 -0.95927 D12 -2.95531 0.00000 0.00000 -0.00083 -0.00083 -2.95614 D13 3.01306 -0.00001 0.00000 -0.00057 -0.00057 3.01249 D14 0.83209 -0.00001 0.00000 -0.00079 -0.00079 0.83130 D15 -1.16465 -0.00001 0.00000 -0.00091 -0.00091 -1.16556 D16 -0.57017 0.00000 0.00000 -0.00112 -0.00112 -0.57129 D17 -2.75113 0.00000 0.00000 -0.00134 -0.00134 -2.75247 D18 1.53530 0.00000 0.00000 -0.00146 -0.00146 1.53385 D19 1.76247 0.00000 0.00000 0.00012 0.00012 1.76259 D20 -1.13768 0.00000 0.00000 0.00003 0.00003 -1.13765 D21 -0.09690 0.00001 0.00000 0.00058 0.00058 -0.09631 D22 -2.99705 0.00001 0.00000 0.00049 0.00049 -2.99655 D23 -2.78108 0.00000 0.00000 0.00120 0.00120 -2.77989 D24 0.60196 0.00000 0.00000 0.00111 0.00111 0.60306 D25 -3.11301 0.00000 0.00000 -0.00011 -0.00011 -3.11312 D26 -0.87271 0.00001 0.00000 -0.00029 -0.00029 -0.87300 D27 1.13718 -0.00002 0.00000 -0.00055 -0.00056 1.13662 D28 1.13303 0.00000 0.00000 -0.00024 -0.00024 1.13280 D29 -2.90985 0.00001 0.00000 -0.00042 -0.00042 -2.91027 D30 -0.89996 -0.00002 0.00000 -0.00068 -0.00068 -0.90065 D31 -0.98584 0.00000 0.00000 -0.00008 -0.00008 -0.98592 D32 1.25446 0.00000 0.00000 -0.00026 -0.00026 1.25420 D33 -3.01884 -0.00002 0.00000 -0.00053 -0.00053 -3.01936 D34 0.95857 0.00000 0.00000 0.00065 0.00065 0.95922 D35 2.95532 0.00000 0.00000 0.00076 0.00076 2.95608 D36 -1.22240 0.00000 0.00000 0.00043 0.00043 -1.22197 D37 -0.83209 0.00001 0.00000 0.00081 0.00081 -0.83129 D38 1.16466 0.00001 0.00000 0.00092 0.00092 1.16557 D39 -3.01306 0.00001 0.00000 0.00058 0.00059 -3.01247 D40 2.75119 0.00000 0.00000 0.00101 0.00101 2.75220 D41 -1.53525 0.00000 0.00000 0.00112 0.00112 -1.53413 D42 0.57022 0.00000 0.00000 0.00079 0.00079 0.57101 D43 1.13769 0.00000 0.00000 -0.00007 -0.00007 1.13762 D44 -1.76244 0.00000 0.00000 -0.00027 -0.00027 -1.76271 D45 2.99707 -0.00001 0.00000 -0.00062 -0.00062 2.99644 D46 0.09693 -0.00001 0.00000 -0.00081 -0.00081 0.09612 D47 -0.60199 0.00000 0.00000 -0.00087 -0.00088 -0.60287 D48 2.78106 0.00000 0.00000 -0.00107 -0.00107 2.77999 D49 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D50 -1.76540 0.00002 0.00000 0.00071 0.00071 -1.76470 D51 2.00701 0.00001 0.00000 0.00075 0.00075 2.00777 D52 1.76534 -0.00002 0.00000 -0.00031 -0.00031 1.76503 D53 -0.00006 0.00000 0.00000 0.00040 0.00040 0.00034 D54 -2.51083 -0.00001 0.00000 0.00045 0.00045 -2.51039 D55 -2.00700 -0.00001 0.00000 -0.00086 -0.00086 -2.00786 D56 2.51078 0.00001 0.00000 -0.00014 -0.00014 2.51064 D57 0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00009 D58 -1.90843 -0.00001 0.00000 -0.00182 -0.00182 -1.91026 D59 2.69673 0.00002 0.00000 -0.00173 -0.00173 2.69500 D60 0.09933 0.00000 0.00000 -0.00129 -0.00129 0.09805 D61 1.90844 0.00001 0.00000 0.00181 0.00181 1.91025 D62 -0.09936 0.00000 0.00000 0.00144 0.00144 -0.09791 D63 -2.69668 -0.00002 0.00000 0.00144 0.00144 -2.69524 D64 -1.77756 0.00001 0.00000 0.00332 0.00332 -1.77425 D65 2.48686 0.00001 0.00000 0.00332 0.00332 2.49018 D66 0.41369 0.00001 0.00000 0.00359 0.00359 0.41728 D67 -0.00003 0.00000 0.00000 0.00018 0.00018 0.00015 D68 2.15912 0.00001 0.00000 0.00085 0.00085 2.15997 D69 -2.08889 0.00001 0.00000 0.00062 0.00062 -2.08827 D70 -2.15918 -0.00001 0.00000 -0.00049 -0.00050 -2.15967 D71 -0.00003 0.00000 0.00000 0.00018 0.00018 0.00015 D72 2.03515 0.00000 0.00000 -0.00006 -0.00006 2.03509 D73 2.08882 -0.00001 0.00000 -0.00023 -0.00023 2.08859 D74 -2.03521 0.00000 0.00000 0.00044 0.00044 -2.03477 D75 -0.00003 0.00000 0.00000 0.00020 0.00020 0.00017 D76 -0.44774 -0.00001 0.00000 -0.00361 -0.00361 -0.45135 D77 1.27467 -0.00001 0.00000 -0.00479 -0.00479 1.26988 D78 1.77761 -0.00001 0.00000 -0.00358 -0.00358 1.77402 D79 -0.41365 -0.00001 0.00000 -0.00387 -0.00387 -0.41751 D80 -2.48681 -0.00001 0.00000 -0.00361 -0.00361 -2.49042 D81 0.44772 0.00001 0.00000 0.00373 0.00373 0.45146 D82 -1.27470 0.00001 0.00000 0.00497 0.00497 -1.26973 D83 0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D84 2.90129 0.00000 0.00000 0.00008 0.00008 2.90137 D85 -2.90127 0.00000 0.00000 -0.00018 -0.00018 -2.90146 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 -0.15899 0.00000 0.00000 0.00217 0.00217 -0.15682 D88 1.92674 -0.00002 0.00000 0.00207 0.00207 1.92881 D89 -2.24246 0.00000 0.00000 0.00220 0.00220 -2.24026 D90 0.15900 0.00000 0.00000 -0.00223 -0.00223 0.15677 D91 -1.92673 0.00002 0.00000 -0.00214 -0.00214 -1.92888 D92 2.24247 0.00000 0.00000 -0.00225 -0.00225 2.24022 D93 -1.57869 0.00001 0.00000 0.00182 0.00182 -1.57687 D94 -0.47961 0.00000 0.00000 -0.00177 -0.00177 -0.48138 D95 0.47960 0.00000 0.00000 0.00178 0.00178 0.48138 D96 1.57869 -0.00001 0.00000 -0.00181 -0.00181 1.57688 D97 2.59205 0.00000 0.00000 0.00178 0.00178 2.59383 D98 -2.59205 0.00000 0.00000 -0.00181 -0.00181 -2.59386 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009091 0.001800 NO RMS Displacement 0.001363 0.001200 NO Predicted change in Energy=-4.064067D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.242628 0.705721 0.013830 2 6 0 -2.242593 -2.022332 0.014250 3 6 0 -4.154778 0.036567 -1.098978 4 1 0 -3.873576 0.683998 -1.912186 5 6 0 -4.154945 -1.353113 -1.098862 6 1 0 -3.873648 -2.000832 -1.911797 7 1 0 -2.344212 -3.101865 -0.080070 8 1 0 -2.344137 1.785247 -0.080703 9 6 0 -2.689343 -1.436956 1.338081 10 1 0 -3.671499 -1.841634 1.603140 11 1 0 -2.000129 -1.799861 2.111901 12 6 0 -2.689254 0.120715 1.337883 13 1 0 -3.671322 0.525567 1.602988 14 1 0 -1.999869 0.483741 2.111491 15 6 0 -1.298321 0.045030 -0.757825 16 1 0 -0.730751 0.585674 -1.511642 17 6 0 -1.298356 -1.361851 -0.757634 18 1 0 -0.730811 -1.902722 -1.511309 19 8 0 -5.236833 0.489922 -0.348097 20 8 0 -5.236993 -1.806159 -0.347850 21 6 0 -5.845602 -0.658006 0.236788 22 1 0 -5.677936 -0.657913 1.322933 23 1 0 -6.922829 -0.657963 0.023281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728053 0.000000 3 C 2.311368 3.022382 0.000000 4 H 2.523886 3.700741 1.076823 0.000000 5 C 3.022224 2.311701 1.389681 2.211444 0.000000 6 H 3.700499 2.523977 2.211494 2.684830 1.076815 7 H 3.810098 1.088400 3.763785 4.475305 2.715662 8 H 1.088401 3.810116 2.715361 2.627977 3.763639 9 C 2.558175 1.514853 3.202815 4.057719 2.844944 10 H 3.325146 2.144527 3.326054 4.333263 2.788043 11 H 3.276988 2.123304 4.280738 5.086515 3.892533 12 C 1.514867 2.558155 2.844843 3.504690 3.202834 13 H 2.144538 3.325228 2.788094 3.524550 3.326157 14 H 2.123296 3.276848 3.892390 4.443068 4.280741 15 C 1.386968 2.400362 2.876769 2.893573 3.198658 16 H 2.151104 3.378714 3.492244 3.169771 3.956563 17 C 2.400346 1.386948 3.198630 3.485720 2.876910 18 H 3.378701 2.151075 3.956565 4.090085 3.492403 19 O 3.023710 3.925326 1.392910 2.083869 2.265151 20 O 3.925121 3.023951 2.265176 3.241440 1.392874 21 C 3.858871 3.859091 2.263976 3.210599 2.263947 22 H 3.921044 3.921208 2.944141 3.939852 2.944130 23 H 4.874833 4.875058 3.066585 3.852899 3.066532 6 7 8 9 10 6 H 0.000000 7 H 2.628054 0.000000 8 H 4.475121 4.887112 0.000000 9 C 3.504603 2.214089 3.537613 0.000000 10 H 3.524342 2.486578 4.213251 1.094830 0.000000 11 H 4.443040 2.572614 4.216498 1.097959 1.747588 12 C 4.057606 3.537607 2.214082 1.557670 2.210425 13 H 4.333283 4.213332 2.486570 2.210419 2.367201 14 H 5.086354 4.216406 2.572577 2.182341 2.908631 15 C 3.485615 3.384699 2.140229 2.919597 3.842608 16 H 4.089981 4.272072 2.467706 4.006000 4.923585 17 C 2.893531 2.140224 3.384688 2.516447 3.381605 18 H 3.169770 2.467681 4.272069 3.488812 4.283827 19 O 3.241494 4.619526 3.180733 3.611891 3.419612 20 O 2.083875 3.180997 4.619327 3.077205 2.501678 21 C 3.210638 4.281656 4.281419 3.432431 2.827475 22 H 3.939844 4.365208 4.365025 3.088499 2.346381 23 H 3.852963 5.191056 5.190810 4.500881 3.803705 11 12 13 14 15 11 H 0.000000 12 C 2.182340 0.000000 13 H 2.908521 1.094826 0.000000 14 H 2.283602 1.097956 1.747593 0.000000 15 C 3.483028 2.516429 3.381640 2.986237 0.000000 16 H 4.520195 3.488798 4.283864 3.840331 1.087507 17 C 2.986397 2.919553 3.842635 3.482844 1.406881 18 H 3.840494 4.005957 4.923620 4.519999 2.164150 19 O 4.665935 3.077174 2.501765 4.065409 3.984681 20 O 4.065428 3.611857 3.419654 4.665937 4.371283 21 C 4.428041 3.432397 2.827515 4.428065 4.707577 22 H 3.931003 3.088480 2.346392 3.931078 4.899461 23 H 5.468020 4.500853 3.803750 5.468057 5.721837 16 17 18 19 20 16 H 0.000000 17 C 2.164153 0.000000 18 H 2.488397 1.087509 0.000000 19 O 4.654867 4.371314 5.232786 0.000000 20 O 5.232733 3.984745 4.654959 2.296080 0.000000 21 C 5.546661 4.707623 5.546733 1.424931 1.424942 22 H 5.835749 4.899491 5.835797 2.074714 2.074709 23 H 6.499573 5.721886 6.499652 2.073196 2.073194 21 22 23 21 C 0.000000 22 H 1.099011 0.000000 23 H 1.098181 1.799681 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191205 -1.364020 0.078706 2 6 0 -1.191484 1.364034 0.078460 3 6 0 0.755723 -0.694958 -0.972125 4 1 0 0.500904 -1.342610 -1.793808 5 6 0 0.755769 0.694723 -0.972343 6 1 0 0.500737 1.342220 -1.794071 7 1 0 -1.086972 2.443553 -0.012803 8 1 0 -1.086615 -2.443559 -0.012247 9 6 0 -0.787538 0.779017 1.416130 10 1 0 0.185542 1.183850 1.712574 11 1 0 -1.501339 1.142046 2.167271 12 6 0 -0.787489 -0.778653 1.416309 13 1 0 0.185569 -1.183351 1.712993 14 1 0 -1.501393 -1.141556 2.167409 15 6 0 -2.110235 -0.703602 -0.723113 16 1 0 -2.653196 -1.244480 -1.494680 17 6 0 -2.110325 0.703279 -0.723263 18 1 0 -2.653357 1.243917 -1.494951 19 8 0 1.813082 -1.148031 -0.186686 20 8 0 1.813040 1.148049 -0.186994 21 6 0 2.402607 0.000093 0.417215 22 1 0 2.200060 0.000246 1.497399 23 1 0 3.486149 0.000098 0.238500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116318 1.0146858 0.9502324 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8571049373 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Exo\lb3714_ex2_exo_ts_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 0.000164 -0.000018 Ang= 0.02 deg. 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) = -500.506565014 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 -0.000010998 -0.000011853 -0.000004441 2 6 -0.000021103 0.000009271 -0.000007277 3 6 -0.000001041 0.000038273 0.000014629 4 1 -0.000001434 0.000001344 -0.000000981 5 6 0.000014037 -0.000039200 0.000019346 6 1 -0.000005075 -0.000001413 -0.000004121 7 1 0.000005743 -0.000000835 -0.000001953 8 1 0.000003034 0.000000267 -0.000003656 9 6 0.000008264 -0.000005979 0.000013976 10 1 -0.000011138 -0.000005510 -0.000008976 11 1 -0.000004052 0.000001305 0.000000809 12 6 0.000008034 0.000006739 0.000010707 13 1 -0.000012618 0.000005766 -0.000008011 14 1 -0.000003902 -0.000001110 0.000001143 15 6 -0.000000067 -0.000015032 -0.000002027 16 1 -0.000000877 -0.000000968 -0.000001524 17 6 0.000008411 0.000016300 -0.000003857 18 1 -0.000000509 0.000001234 -0.000001141 19 8 -0.000016971 -0.000054559 0.000019693 20 8 -0.000020298 0.000054870 0.000018752 21 6 0.000048235 0.000000571 -0.000039912 22 1 0.000013610 -0.000000034 -0.000007106 23 1 0.000000716 0.000000553 -0.000004073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054870 RMS 0.000016153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046604 RMS 0.000006600 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 --- -0.04004 0.00053 0.00107 0.00207 0.00372 Eigenvalues --- 0.00541 0.01372 0.01428 0.01474 0.01480 Eigenvalues --- 0.01780 0.01954 0.02286 0.02329 0.02499 Eigenvalues --- 0.02858 0.03064 0.03281 0.03283 0.03656 Eigenvalues --- 0.04016 0.04246 0.04684 0.04934 0.05223 Eigenvalues --- 0.05231 0.05355 0.05420 0.06065 0.06359 Eigenvalues --- 0.08154 0.08262 0.08778 0.09277 0.11103 Eigenvalues --- 0.11644 0.12034 0.12652 0.15399 0.16157 Eigenvalues --- 0.16859 0.18782 0.22887 0.23765 0.25386 Eigenvalues --- 0.25875 0.27420 0.28170 0.29652 0.30200 Eigenvalues --- 0.30797 0.31874 0.33141 0.33768 0.34977 Eigenvalues --- 0.34997 0.35867 0.35956 0.38581 0.38711 Eigenvalues --- 0.40516 0.40820 0.43025 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 0.56607 0.56532 -0.16999 0.16970 0.14712 D63 R10 D52 D50 D24 1 -0.14684 -0.13243 -0.11552 0.11517 -0.10583 RFO step: Lambda0=1.636557536D-08 Lambda=-9.33787261D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034445 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36785 -0.00001 0.00000 0.00134 0.00134 4.36920 R2 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R3 2.86268 0.00000 0.00000 -0.00002 -0.00002 2.86266 R4 2.62099 0.00000 0.00000 -0.00011 -0.00011 2.62088 R5 4.36848 -0.00001 0.00000 -0.00065 -0.00065 4.36783 R6 2.05678 0.00000 0.00000 0.00001 0.00001 2.05678 R7 2.86266 0.00000 0.00000 0.00006 0.00006 2.86272 R8 2.62095 0.00001 0.00000 0.00001 0.00001 2.62096 R9 2.03490 0.00000 0.00000 -0.00003 -0.00003 2.03487 R10 2.62612 0.00001 0.00000 0.00001 0.00001 2.62613 R11 2.63222 -0.00002 0.00000 -0.00014 -0.00014 2.63207 R12 2.03489 0.00000 0.00000 0.00002 0.00002 2.03491 R13 2.63215 -0.00001 0.00000 0.00007 0.00007 2.63222 R14 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 R15 2.07484 0.00000 0.00000 -0.00002 -0.00002 2.07482 R16 2.94357 0.00000 0.00000 0.00004 0.00004 2.94361 R17 4.43402 -0.00001 0.00000 -0.00277 -0.00277 4.43125 R18 2.06892 0.00000 0.00000 0.00003 0.00003 2.06896 R19 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R20 4.43404 -0.00001 0.00000 -0.00285 -0.00285 4.43118 R21 2.05509 0.00000 0.00000 0.00001 0.00001 2.05510 R22 2.65862 -0.00001 0.00000 0.00000 0.00000 2.65862 R23 2.05509 0.00000 0.00000 -0.00001 -0.00001 2.05509 R24 2.69273 -0.00005 0.00000 -0.00016 -0.00016 2.69257 R25 2.69275 -0.00005 0.00000 -0.00023 -0.00023 2.69252 R26 2.07683 -0.00001 0.00000 0.00001 0.00001 2.07684 R27 2.07526 0.00000 0.00000 -0.00001 -0.00001 2.07525 A1 1.73977 0.00000 0.00000 0.00003 0.00003 1.73980 A2 1.63594 0.00000 0.00000 -0.00036 -0.00036 1.63558 A3 1.72893 0.00000 0.00000 -0.00022 -0.00022 1.72871 A4 2.01689 0.00000 0.00000 0.00006 0.00006 2.01695 A5 2.08019 0.00000 0.00000 -0.00001 -0.00001 2.08018 A6 2.09793 0.00000 0.00000 0.00021 0.00021 2.09813 A7 1.73977 0.00000 0.00000 0.00004 0.00003 1.73980 A8 1.63580 0.00000 0.00000 0.00008 0.00008 1.63589 A9 1.72881 0.00000 0.00000 0.00018 0.00018 1.72898 A10 2.01692 0.00000 0.00000 -0.00004 -0.00004 2.01688 A11 2.08021 0.00000 0.00000 -0.00008 -0.00008 2.08013 A12 2.09799 0.00000 0.00000 -0.00001 -0.00001 2.09799 A13 1.54428 0.00000 0.00000 -0.00036 -0.00036 1.54392 A14 1.86457 0.00000 0.00000 -0.00024 -0.00024 1.86433 A15 1.86387 0.00001 0.00000 -0.00002 -0.00002 1.86385 A16 2.21597 0.00000 0.00000 0.00024 0.00024 2.21621 A17 1.99795 0.00000 0.00000 0.00011 0.00011 1.99805 A18 1.90216 -0.00001 0.00000 0.00005 0.00005 1.90221 A19 1.86443 0.00000 0.00000 0.00020 0.00020 1.86463 A20 1.54407 0.00000 0.00000 0.00030 0.00030 1.54437 A21 1.86383 0.00001 0.00000 0.00008 0.00008 1.86392 A22 2.21607 0.00000 0.00000 -0.00009 -0.00009 2.21599 A23 1.90223 -0.00001 0.00000 -0.00016 -0.00016 1.90206 A24 1.99801 0.00001 0.00000 -0.00011 -0.00011 1.99791 A25 1.91060 -0.00001 0.00000 -0.00010 -0.00010 1.91050 A26 1.87870 0.00000 0.00000 0.00002 0.00002 1.87872 A27 1.96741 0.00000 0.00000 0.00001 0.00001 1.96742 A28 1.84452 0.00000 0.00000 0.00004 0.00004 1.84456 A29 1.94949 0.00000 0.00000 0.00002 0.00002 1.94951 A30 1.90772 0.00000 0.00000 0.00002 0.00002 1.90773 A31 2.15524 -0.00001 0.00000 -0.00027 -0.00027 2.15497 A32 1.96742 0.00000 0.00000 -0.00002 -0.00002 1.96740 A33 1.91060 -0.00001 0.00000 -0.00010 -0.00010 1.91050 A34 1.87867 0.00000 0.00000 0.00010 0.00010 1.87877 A35 1.94949 0.00000 0.00000 0.00004 0.00003 1.94952 A36 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A37 1.84454 0.00000 0.00000 -0.00001 -0.00001 1.84453 A38 2.15520 -0.00001 0.00000 -0.00013 -0.00013 2.15506 A39 2.09921 0.00000 0.00000 -0.00004 -0.00004 2.09917 A40 2.06720 0.00000 0.00000 0.00009 0.00009 2.06729 A41 2.09122 0.00000 0.00000 -0.00002 -0.00002 2.09120 A42 2.06724 0.00000 0.00000 -0.00006 -0.00006 2.06718 A43 2.09919 0.00000 0.00000 0.00002 0.00002 2.09921 A44 2.09121 0.00000 0.00000 0.00000 0.00000 2.09122 A45 1.86602 0.00001 0.00000 -0.00004 -0.00004 1.86597 A46 1.86601 0.00001 0.00000 -0.00001 -0.00001 1.86600 A47 1.87364 0.00001 0.00000 0.00001 0.00001 1.87365 A48 1.91815 0.00000 0.00000 -0.00005 -0.00005 1.91810 A49 1.91691 0.00000 0.00000 -0.00002 -0.00002 1.91688 A50 1.91813 0.00000 0.00000 0.00001 0.00001 1.91815 A51 1.91689 0.00000 0.00000 0.00003 0.00003 1.91692 A52 1.91962 0.00000 0.00000 0.00002 0.00002 1.91964 A53 1.05746 0.00001 0.00000 0.00078 0.00078 1.05824 A54 1.82186 0.00000 0.00000 0.00061 0.00061 1.82248 A55 1.82190 0.00000 0.00000 0.00050 0.00050 1.82240 D1 0.87305 0.00000 0.00000 -0.00019 -0.00019 0.87286 D2 3.11316 0.00000 0.00000 -0.00011 -0.00011 3.11305 D3 -1.13657 -0.00001 0.00000 -0.00019 -0.00019 -1.13676 D4 2.91032 0.00000 0.00000 -0.00021 -0.00021 2.91011 D5 -1.13275 0.00000 0.00000 -0.00013 -0.00013 -1.13289 D6 0.90070 -0.00001 0.00000 -0.00021 -0.00021 0.90049 D7 -1.25416 0.00000 0.00000 -0.00012 -0.00012 -1.25429 D8 0.98595 0.00000 0.00000 -0.00004 -0.00004 0.98590 D9 3.01940 -0.00001 0.00000 -0.00012 -0.00012 3.01928 D10 1.22192 0.00000 0.00000 0.00018 0.00018 1.22209 D11 -0.95927 0.00000 0.00000 0.00023 0.00023 -0.95904 D12 -2.95614 0.00000 0.00000 0.00024 0.00024 -2.95590 D13 3.01249 0.00000 0.00000 0.00003 0.00003 3.01252 D14 0.83130 0.00000 0.00000 0.00008 0.00008 0.83138 D15 -1.16556 0.00000 0.00000 0.00009 0.00009 -1.16547 D16 -0.57129 0.00000 0.00000 0.00062 0.00062 -0.57066 D17 -2.75247 0.00000 0.00000 0.00067 0.00067 -2.75180 D18 1.53385 0.00000 0.00000 0.00068 0.00068 1.53453 D19 1.76259 0.00000 0.00000 0.00015 0.00015 1.76273 D20 -1.13765 0.00000 0.00000 0.00001 0.00001 -1.13764 D21 -0.09631 0.00000 0.00000 0.00026 0.00026 -0.09605 D22 -2.99655 0.00000 0.00000 0.00013 0.00013 -2.99643 D23 -2.77989 0.00000 0.00000 -0.00037 -0.00037 -2.78025 D24 0.60306 0.00000 0.00000 -0.00050 -0.00050 0.60256 D25 -3.11312 0.00000 0.00000 -0.00003 -0.00003 -3.11314 D26 -0.87300 0.00000 0.00000 0.00003 0.00003 -0.87297 D27 1.13662 0.00001 0.00000 0.00003 0.00003 1.13665 D28 1.13280 0.00000 0.00000 -0.00001 -0.00001 1.13279 D29 -2.91027 0.00000 0.00000 0.00005 0.00005 -2.91022 D30 -0.90065 0.00001 0.00000 0.00004 0.00004 -0.90060 D31 -0.98592 0.00000 0.00000 -0.00005 -0.00005 -0.98597 D32 1.25420 0.00000 0.00000 0.00001 0.00001 1.25421 D33 -3.01936 0.00001 0.00000 0.00000 0.00000 -3.01936 D34 0.95922 0.00000 0.00000 -0.00005 -0.00005 0.95917 D35 2.95608 0.00000 0.00000 -0.00004 -0.00004 2.95604 D36 -1.22197 0.00000 0.00000 -0.00001 -0.00001 -1.22197 D37 -0.83129 0.00000 0.00000 -0.00012 -0.00012 -0.83141 D38 1.16557 0.00000 0.00000 -0.00012 -0.00012 1.16546 D39 -3.01247 0.00000 0.00000 -0.00008 -0.00008 -3.01255 D40 2.75220 0.00000 0.00000 0.00021 0.00021 2.75241 D41 -1.53413 0.00000 0.00000 0.00021 0.00021 -1.53391 D42 0.57101 0.00000 0.00000 0.00025 0.00025 0.57126 D43 1.13762 0.00000 0.00000 0.00009 0.00009 1.13771 D44 -1.76271 0.00000 0.00000 0.00023 0.00023 -1.76248 D45 2.99644 0.00000 0.00000 0.00021 0.00021 2.99666 D46 0.09612 0.00000 0.00000 0.00035 0.00035 0.09647 D47 -0.60287 0.00000 0.00000 -0.00012 -0.00012 -0.60298 D48 2.77999 0.00000 0.00000 0.00002 0.00002 2.78002 D49 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D50 -1.76470 0.00000 0.00000 -0.00050 -0.00050 -1.76520 D51 2.00777 0.00001 0.00000 0.00014 0.00014 2.00791 D52 1.76503 0.00000 0.00000 -0.00054 -0.00054 1.76448 D53 0.00034 0.00000 0.00000 -0.00107 -0.00107 -0.00073 D54 -2.51039 0.00000 0.00000 -0.00042 -0.00042 -2.51081 D55 -2.00786 -0.00001 0.00000 0.00015 0.00015 -2.00771 D56 2.51064 -0.00001 0.00000 -0.00038 -0.00038 2.51026 D57 -0.00009 0.00000 0.00000 0.00027 0.00027 0.00018 D58 -1.91026 0.00000 0.00000 0.00059 0.00059 -1.90967 D59 2.69500 -0.00001 0.00000 0.00097 0.00097 2.69597 D60 0.09805 0.00000 0.00000 0.00032 0.00032 0.09836 D61 1.91025 0.00000 0.00000 -0.00055 -0.00055 1.90970 D62 -0.09791 0.00000 0.00000 -0.00075 -0.00075 -0.09866 D63 -2.69524 0.00001 0.00000 -0.00020 -0.00020 -2.69544 D64 -1.77425 0.00000 0.00000 -0.00023 -0.00023 -1.77448 D65 2.49018 0.00000 0.00000 -0.00023 -0.00023 2.48995 D66 0.41728 0.00000 0.00000 -0.00028 -0.00028 0.41700 D67 0.00015 0.00000 0.00000 -0.00047 -0.00047 -0.00032 D68 2.15997 -0.00001 0.00000 -0.00060 -0.00060 2.15937 D69 -2.08827 0.00000 0.00000 -0.00059 -0.00059 -2.08886 D70 -2.15967 0.00001 0.00000 -0.00036 -0.00036 -2.16004 D71 0.00015 0.00000 0.00000 -0.00049 -0.00049 -0.00034 D72 2.03509 0.00000 0.00000 -0.00048 -0.00048 2.03461 D73 2.08859 0.00000 0.00000 -0.00043 -0.00043 2.08815 D74 -2.03477 0.00000 0.00000 -0.00056 -0.00056 -2.03533 D75 0.00017 0.00000 0.00000 -0.00055 -0.00055 -0.00038 D76 -0.45135 0.00000 0.00000 0.00044 0.00044 -0.45091 D77 1.26988 0.00000 0.00000 0.00084 0.00084 1.27072 D78 1.77402 0.00000 0.00000 0.00094 0.00094 1.77497 D79 -0.41751 0.00000 0.00000 0.00102 0.00102 -0.41649 D80 -2.49042 0.00000 0.00000 0.00100 0.00100 -2.48942 D81 0.45146 0.00000 0.00000 -0.00077 -0.00077 0.45069 D82 -1.26973 0.00000 0.00000 -0.00135 -0.00135 -1.27108 D83 -0.00008 0.00000 0.00000 0.00027 0.00027 0.00018 D84 2.90137 0.00000 0.00000 0.00013 0.00013 2.90150 D85 -2.90146 0.00000 0.00000 0.00014 0.00014 -2.90132 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 -0.15682 0.00000 0.00000 -0.00078 -0.00078 -0.15760 D88 1.92881 0.00000 0.00000 -0.00078 -0.00078 1.92803 D89 -2.24026 0.00000 0.00000 -0.00081 -0.00081 -2.24107 D90 0.15677 0.00000 0.00000 0.00094 0.00094 0.15771 D91 -1.92888 0.00000 0.00000 0.00099 0.00099 -1.92789 D92 2.24022 0.00000 0.00000 0.00093 0.00093 2.24116 D93 -1.57687 -0.00001 0.00000 -0.00050 -0.00050 -1.57737 D94 -0.48138 0.00000 0.00000 0.00049 0.00049 -0.48089 D95 0.48138 0.00000 0.00000 -0.00051 -0.00051 0.48087 D96 1.57688 0.00001 0.00000 0.00048 0.00048 1.57736 D97 2.59383 0.00000 0.00000 -0.00045 -0.00045 2.59338 D98 -2.59386 0.00000 0.00000 0.00054 0.00054 -2.59332 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002537 0.001800 NO RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-3.850620D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.242286 0.705827 0.014005 2 6 0 -2.242836 -2.022238 0.014123 3 6 0 -4.154974 0.036480 -1.099237 4 1 0 -3.873466 0.684078 -1.912187 5 6 0 -4.154853 -1.353207 -1.098963 6 1 0 -3.873772 -2.000893 -1.912014 7 1 0 -2.344390 -3.101785 -0.080145 8 1 0 -2.343701 1.785353 -0.080615 9 6 0 -2.689597 -1.436876 1.337996 10 1 0 -3.671774 -1.841593 1.602942 11 1 0 -2.000414 -1.799805 2.111820 12 6 0 -2.689524 0.120818 1.337835 13 1 0 -3.671757 0.525695 1.602366 14 1 0 -2.000596 0.483836 2.111852 15 6 0 -1.298214 0.045006 -0.757724 16 1 0 -0.730574 0.585622 -1.511513 17 6 0 -1.298384 -1.361874 -0.757609 18 1 0 -0.730881 -1.902762 -1.511300 19 8 0 -5.236988 0.489731 -0.348374 20 8 0 -5.237038 -1.806188 -0.348041 21 6 0 -5.845179 -0.658146 0.237002 22 1 0 -5.676594 -0.657968 1.323009 23 1 0 -6.922574 -0.658134 0.024385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728065 0.000000 3 C 2.312080 3.022278 0.000000 4 H 2.524171 3.700509 1.076809 0.000000 5 C 3.022620 2.311357 1.389687 2.211570 0.000000 6 H 3.701031 2.523967 2.211463 2.684971 1.076826 7 H 3.810144 1.088403 3.763704 4.475177 2.715380 8 H 1.088400 3.810105 2.716038 2.628240 3.764023 9 C 2.558166 1.514887 3.202845 4.057546 2.844775 10 H 3.325283 2.144491 3.326021 4.333108 2.787863 11 H 3.276816 2.123341 4.280766 5.086318 3.892324 12 C 1.514854 2.558209 2.844992 3.504515 3.202799 13 H 2.144464 3.325100 2.787740 3.523898 3.325784 14 H 2.123360 3.277126 3.892630 4.443043 4.280758 15 C 1.386911 2.400325 2.877114 2.893634 3.198723 16 H 2.151030 3.378674 3.492570 3.169859 3.956632 17 C 2.400360 1.386954 3.198783 3.485687 2.876806 18 H 3.378703 2.151093 3.956624 4.090024 3.492222 19 O 3.024279 3.925091 1.392834 2.083860 2.265131 20 O 3.925536 3.023753 2.265079 3.241497 1.392911 21 C 3.858884 3.858405 2.263809 3.210643 2.263872 22 H 3.920191 3.919835 2.943614 3.939397 2.943638 23 H 4.874998 4.874508 3.066696 3.853428 3.066809 6 7 8 9 10 6 H 0.000000 7 H 2.628062 0.000000 8 H 4.475579 4.887138 0.000000 9 C 3.504704 2.214094 3.537635 0.000000 10 H 3.524357 2.486526 4.213417 1.094836 0.000000 11 H 4.443100 2.572583 4.216394 1.097950 1.747612 12 C 4.057785 3.537648 2.214108 1.557694 2.210465 13 H 4.333051 4.213236 2.486543 2.210479 2.367289 14 H 5.086665 4.216601 2.572660 2.182364 2.908513 15 C 3.485913 3.384656 2.140170 2.919583 3.842628 16 H 4.090251 4.272024 2.467591 4.005992 4.923603 17 C 2.893720 2.140182 3.384678 2.516477 3.381614 18 H 3.169853 2.467645 4.272030 3.488854 4.283818 19 O 3.241379 4.619313 3.181422 3.611767 3.419445 20 O 2.083846 3.180841 4.619749 3.077104 2.501527 21 C 3.210558 4.281059 4.281579 3.431662 2.826664 22 H 3.939415 4.364019 4.364419 3.086920 2.344916 23 H 3.853289 5.190580 5.191121 4.500013 3.802647 11 12 13 14 15 11 H 0.000000 12 C 2.182365 0.000000 13 H 2.908759 1.094844 0.000000 14 H 2.283641 1.097956 1.747600 0.000000 15 C 3.482915 2.516518 3.381538 2.986701 0.000000 16 H 4.520100 3.488885 4.283736 3.840846 1.087510 17 C 2.986345 2.919681 3.842565 3.483326 1.406880 18 H 3.840483 4.006087 4.923523 4.520538 2.164150 19 O 4.665827 3.077169 2.501326 4.065339 3.984883 20 O 4.065303 3.611835 3.419338 4.665816 4.371395 21 C 4.427250 3.431730 2.826564 4.427189 4.707313 22 H 3.929416 3.086958 2.344881 3.929242 4.898350 23 H 5.467034 4.500070 3.802538 5.466945 5.721847 16 17 18 19 20 16 H 0.000000 17 C 2.164144 0.000000 18 H 2.488384 1.087506 0.000000 19 O 4.655090 4.371329 5.232726 0.000000 20 O 5.232842 3.984740 4.654885 2.295918 0.000000 21 C 5.546481 4.707210 5.546321 1.424844 1.424819 22 H 5.834736 4.898283 5.834629 2.074605 2.074615 23 H 6.499753 5.721738 6.499577 2.073100 2.073104 21 22 23 21 C 0.000000 22 H 1.099015 0.000000 23 H 1.098175 1.799693 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191718 -1.364047 0.078388 2 6 0 -1.191112 1.364017 0.078919 3 6 0 0.755833 -0.694591 -0.972604 4 1 0 0.500628 -1.342064 -1.794289 5 6 0 0.755733 0.695096 -0.972133 6 1 0 0.500986 1.342907 -1.793717 7 1 0 -1.086553 2.443575 -0.011875 8 1 0 -1.087333 -2.443563 -0.013075 9 6 0 -0.787217 0.778453 1.416403 10 1 0 0.185931 1.183106 1.712891 11 1 0 -1.500946 1.141289 2.167692 12 6 0 -0.787317 -0.779241 1.416015 13 1 0 0.185881 -1.184182 1.711972 14 1 0 -1.500814 -1.142353 2.167399 15 6 0 -2.110441 -0.703091 -0.723239 16 1 0 -2.653532 -1.243583 -1.494990 17 6 0 -2.110245 0.703790 -0.722915 18 1 0 -2.653178 1.244801 -1.494406 19 8 0 1.813103 -1.147978 -0.187362 20 8 0 1.813192 1.147940 -0.186695 21 6 0 2.402158 -0.000202 0.417457 22 1 0 2.198698 -0.000532 1.497474 23 1 0 3.485840 -0.000211 0.239635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116167 1.0147192 0.9502806 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8659635536 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Exo\lb3714_ex2_exo_ts_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000198 -0.000015 0.000046 Ang= -0.02 deg. 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) = -500.506565044 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011500 0.000002211 -0.000002169 2 6 0.000009914 0.000003211 0.000004036 3 6 0.000018917 0.000001359 0.000003222 4 1 -0.000002738 0.000000306 -0.000002991 5 6 -0.000013010 0.000000593 -0.000006897 6 1 0.000005032 -0.000000246 0.000003546 7 1 -0.000003112 0.000000696 -0.000003056 8 1 0.000002613 0.000000436 0.000000592 9 6 -0.000000739 -0.000000846 -0.000002202 10 1 -0.000001736 -0.000000925 0.000000042 11 1 0.000000077 -0.000000230 0.000000855 12 6 -0.000000254 -0.000000707 0.000004472 13 1 0.000001357 0.000000362 -0.000001807 14 1 -0.000000136 -0.000000171 0.000000065 15 6 0.000009388 -0.000000634 -0.000000916 16 1 0.000000121 -0.000000408 0.000000375 17 6 -0.000008425 -0.000001949 0.000002704 18 1 -0.000000643 -0.000000179 -0.000000435 19 8 -0.000004209 0.000005277 -0.000002130 20 8 0.000002777 -0.000006098 -0.000000309 21 6 -0.000005600 -0.000000972 0.000002645 22 1 0.000001693 0.000000091 0.000000933 23 1 0.000000212 -0.000001176 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018917 RMS 0.000004314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005647 RMS 0.000001295 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 --- -0.03933 0.00043 0.00125 0.00211 0.00399 Eigenvalues --- 0.00536 0.01372 0.01420 0.01473 0.01480 Eigenvalues --- 0.01770 0.01956 0.02288 0.02327 0.02501 Eigenvalues --- 0.02856 0.03065 0.03279 0.03286 0.03657 Eigenvalues --- 0.04017 0.04246 0.04684 0.04928 0.05223 Eigenvalues --- 0.05230 0.05355 0.05413 0.06056 0.06359 Eigenvalues --- 0.08154 0.08264 0.08780 0.09284 0.11103 Eigenvalues --- 0.11644 0.12034 0.12652 0.15399 0.16160 Eigenvalues --- 0.16859 0.18791 0.22907 0.23765 0.25387 Eigenvalues --- 0.25874 0.27423 0.28169 0.29652 0.30200 Eigenvalues --- 0.30796 0.31875 0.33143 0.33775 0.34977 Eigenvalues --- 0.34998 0.35867 0.35956 0.38581 0.38711 Eigenvalues --- 0.40516 0.40823 0.43026 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 0.56585 0.56443 0.17064 -0.16989 -0.14823 D59 R10 D50 D52 D47 1 0.14747 -0.13188 0.11609 -0.11490 0.10657 RFO step: Lambda0=9.498096754D-12 Lambda=-3.58381137D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036945 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36920 0.00000 0.00000 -0.00143 -0.00143 4.36777 R2 2.05678 0.00000 0.00000 0.00001 0.00001 2.05678 R3 2.86266 0.00000 0.00000 0.00007 0.00007 2.86273 R4 2.62088 0.00000 0.00000 0.00010 0.00010 2.62098 R5 4.36783 0.00000 0.00000 0.00151 0.00151 4.36935 R6 2.05678 0.00000 0.00000 -0.00001 -0.00001 2.05678 R7 2.86272 0.00000 0.00000 -0.00007 -0.00007 2.86265 R8 2.62096 -0.00001 0.00000 -0.00010 -0.00010 2.62086 R9 2.03487 0.00000 0.00000 0.00004 0.00004 2.03491 R10 2.62613 0.00000 0.00000 0.00001 0.00001 2.62614 R11 2.63207 0.00001 0.00000 0.00019 0.00019 2.63226 R12 2.03491 0.00000 0.00000 -0.00004 -0.00004 2.03486 R13 2.63222 0.00000 0.00000 -0.00016 -0.00016 2.63206 R14 2.06894 0.00000 0.00000 0.00002 0.00001 2.06895 R15 2.07482 0.00000 0.00000 0.00001 0.00001 2.07484 R16 2.94361 0.00000 0.00000 0.00000 0.00000 2.94362 R17 4.43125 0.00000 0.00000 -0.00269 -0.00269 4.42856 R18 2.06896 0.00000 0.00000 -0.00003 -0.00003 2.06893 R19 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07482 R20 4.43118 0.00000 0.00000 -0.00293 -0.00293 4.42825 R21 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05509 R22 2.65862 0.00000 0.00000 0.00001 0.00001 2.65863 R23 2.05509 0.00000 0.00000 0.00001 0.00001 2.05510 R24 2.69257 0.00001 0.00000 -0.00003 -0.00003 2.69253 R25 2.69252 0.00000 0.00000 0.00007 0.00007 2.69259 R26 2.07684 0.00000 0.00000 0.00003 0.00003 2.07687 R27 2.07525 0.00000 0.00000 -0.00004 -0.00004 2.07521 A1 1.73980 0.00000 0.00000 0.00005 0.00005 1.73985 A2 1.63558 0.00000 0.00000 0.00030 0.00030 1.63588 A3 1.72871 0.00000 0.00000 0.00030 0.00030 1.72901 A4 2.01695 0.00000 0.00000 -0.00008 -0.00008 2.01687 A5 2.08018 0.00000 0.00000 -0.00006 -0.00006 2.08012 A6 2.09813 0.00000 0.00000 -0.00015 -0.00015 2.09798 A7 1.73980 0.00000 0.00000 -0.00006 -0.00006 1.73974 A8 1.63589 0.00000 0.00000 -0.00028 -0.00028 1.63561 A9 1.72898 0.00000 0.00000 -0.00031 -0.00031 1.72868 A10 2.01688 0.00000 0.00000 0.00008 0.00008 2.01696 A11 2.08013 0.00000 0.00000 0.00007 0.00007 2.08020 A12 2.09799 0.00000 0.00000 0.00014 0.00014 2.09812 A13 1.54392 0.00000 0.00000 0.00049 0.00049 1.54442 A14 1.86433 0.00000 0.00000 0.00034 0.00034 1.86467 A15 1.86385 0.00000 0.00000 0.00023 0.00023 1.86408 A16 2.21621 0.00000 0.00000 -0.00025 -0.00025 2.21596 A17 1.99805 0.00000 0.00000 -0.00021 -0.00021 1.99784 A18 1.90221 0.00000 0.00000 -0.00019 -0.00019 1.90201 A19 1.86463 0.00000 0.00000 -0.00035 -0.00035 1.86428 A20 1.54437 0.00000 0.00000 -0.00055 -0.00055 1.54382 A21 1.86392 0.00000 0.00000 0.00003 0.00003 1.86394 A22 2.21599 0.00000 0.00000 0.00026 0.00026 2.21624 A23 1.90206 0.00000 0.00000 0.00016 0.00016 1.90223 A24 1.99791 0.00000 0.00000 0.00013 0.00013 1.99804 A25 1.91050 0.00000 0.00000 0.00000 0.00000 1.91050 A26 1.87872 0.00000 0.00000 0.00005 0.00005 1.87876 A27 1.96742 0.00000 0.00000 -0.00001 -0.00001 1.96740 A28 1.84456 0.00000 0.00000 -0.00003 -0.00003 1.84454 A29 1.94951 0.00000 0.00000 0.00002 0.00002 1.94953 A30 1.90773 0.00000 0.00000 -0.00002 -0.00002 1.90771 A31 2.15497 0.00000 0.00000 -0.00032 -0.00032 2.15465 A32 1.96740 0.00000 0.00000 0.00002 0.00002 1.96741 A33 1.91050 0.00000 0.00000 -0.00005 -0.00005 1.91045 A34 1.87877 0.00000 0.00000 -0.00002 -0.00002 1.87875 A35 1.94952 0.00000 0.00000 0.00001 0.00001 1.94953 A36 1.90772 0.00000 0.00000 0.00000 0.00000 1.90773 A37 1.84453 0.00000 0.00000 0.00004 0.00004 1.84457 A38 2.15506 0.00000 0.00000 -0.00034 -0.00034 2.15473 A39 2.09917 0.00000 0.00000 0.00005 0.00005 2.09922 A40 2.06729 0.00000 0.00000 -0.00011 -0.00011 2.06717 A41 2.09120 0.00000 0.00000 0.00002 0.00002 2.09122 A42 2.06718 0.00000 0.00000 0.00012 0.00012 2.06730 A43 2.09921 0.00000 0.00000 -0.00005 -0.00005 2.09916 A44 2.09122 0.00000 0.00000 -0.00002 -0.00002 2.09120 A45 1.86597 0.00000 0.00000 -0.00004 -0.00004 1.86593 A46 1.86600 0.00000 0.00000 -0.00011 -0.00011 1.86589 A47 1.87365 0.00000 0.00000 -0.00005 -0.00005 1.87359 A48 1.91810 0.00000 0.00000 0.00006 0.00006 1.91816 A49 1.91688 0.00000 0.00000 0.00004 0.00004 1.91693 A50 1.91815 0.00000 0.00000 -0.00005 -0.00005 1.91810 A51 1.91692 0.00000 0.00000 -0.00004 -0.00004 1.91688 A52 1.91964 0.00000 0.00000 0.00004 0.00004 1.91969 A53 1.05824 0.00000 0.00000 0.00076 0.00076 1.05900 A54 1.82248 0.00000 0.00000 0.00082 0.00082 1.82330 A55 1.82240 0.00000 0.00000 0.00088 0.00088 1.82328 D1 0.87286 0.00000 0.00000 0.00011 0.00011 0.87296 D2 3.11305 0.00000 0.00000 0.00009 0.00009 3.11314 D3 -1.13676 0.00000 0.00000 0.00014 0.00014 -1.13662 D4 2.91011 0.00000 0.00000 0.00010 0.00010 2.91021 D5 -1.13289 0.00000 0.00000 0.00008 0.00008 -1.13280 D6 0.90049 0.00000 0.00000 0.00014 0.00014 0.90063 D7 -1.25429 0.00000 0.00000 0.00007 0.00007 -1.25422 D8 0.98590 0.00000 0.00000 0.00005 0.00005 0.98595 D9 3.01928 0.00000 0.00000 0.00010 0.00010 3.01938 D10 1.22209 0.00000 0.00000 -0.00004 -0.00004 1.22205 D11 -0.95904 0.00000 0.00000 -0.00003 -0.00003 -0.95907 D12 -2.95590 0.00000 0.00000 -0.00004 -0.00004 -2.95594 D13 3.01252 0.00000 0.00000 0.00015 0.00015 3.01267 D14 0.83138 0.00000 0.00000 0.00016 0.00016 0.83155 D15 -1.16547 0.00000 0.00000 0.00015 0.00015 -1.16532 D16 -0.57066 0.00000 0.00000 -0.00055 -0.00055 -0.57121 D17 -2.75180 0.00000 0.00000 -0.00053 -0.00053 -2.75234 D18 1.53453 0.00000 0.00000 -0.00055 -0.00055 1.53398 D19 1.76273 0.00000 0.00000 -0.00025 -0.00025 1.76248 D20 -1.13764 0.00000 0.00000 -0.00003 -0.00003 -1.13767 D21 -0.09605 0.00000 0.00000 -0.00048 -0.00048 -0.09653 D22 -2.99643 0.00000 0.00000 -0.00026 -0.00026 -2.99668 D23 -2.78025 0.00000 0.00000 0.00025 0.00025 -2.78001 D24 0.60256 0.00000 0.00000 0.00047 0.00047 0.60303 D25 -3.11314 0.00000 0.00000 0.00008 0.00008 -3.11306 D26 -0.87297 0.00000 0.00000 0.00008 0.00008 -0.87288 D27 1.13665 0.00000 0.00000 0.00005 0.00005 1.13670 D28 1.13279 0.00000 0.00000 0.00007 0.00007 1.13286 D29 -2.91022 0.00000 0.00000 0.00007 0.00007 -2.91014 D30 -0.90060 0.00000 0.00000 0.00004 0.00004 -0.90056 D31 -0.98597 0.00000 0.00000 0.00005 0.00005 -0.98592 D32 1.25421 0.00000 0.00000 0.00005 0.00005 1.25426 D33 -3.01936 0.00000 0.00000 0.00002 0.00002 -3.01934 D34 0.95917 0.00000 0.00000 -0.00002 -0.00002 0.95915 D35 2.95604 0.00000 0.00000 -0.00003 -0.00003 2.95601 D36 -1.22197 0.00000 0.00000 -0.00004 -0.00004 -1.22201 D37 -0.83141 0.00000 0.00000 0.00018 0.00018 -0.83123 D38 1.16546 0.00000 0.00000 0.00017 0.00017 1.16562 D39 -3.01255 0.00000 0.00000 0.00016 0.00016 -3.01239 D40 2.75241 0.00000 0.00000 -0.00052 -0.00052 2.75188 D41 -1.53391 0.00000 0.00000 -0.00053 -0.00053 -1.53445 D42 0.57126 0.00000 0.00000 -0.00054 -0.00054 0.57072 D43 1.13771 0.00000 0.00000 -0.00002 -0.00002 1.13768 D44 -1.76248 0.00000 0.00000 -0.00023 -0.00023 -1.76271 D45 2.99666 0.00000 0.00000 -0.00027 -0.00027 2.99639 D46 0.09647 0.00000 0.00000 -0.00048 -0.00048 0.09600 D47 -0.60298 0.00000 0.00000 0.00046 0.00046 -0.60252 D48 2.78002 0.00000 0.00000 0.00025 0.00025 2.78027 D49 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D50 -1.76520 0.00000 0.00000 0.00088 0.00088 -1.76431 D51 2.00791 0.00000 0.00000 -0.00009 -0.00009 2.00782 D52 1.76448 0.00000 0.00000 0.00080 0.00080 1.76529 D53 -0.00073 0.00000 0.00000 0.00171 0.00171 0.00098 D54 -2.51081 0.00000 0.00000 0.00073 0.00073 -2.51008 D55 -2.00771 0.00000 0.00000 -0.00038 -0.00038 -2.00809 D56 2.51026 0.00000 0.00000 0.00053 0.00053 2.51079 D57 0.00018 0.00000 0.00000 -0.00044 -0.00044 -0.00026 D58 -1.90967 0.00000 0.00000 0.00071 0.00071 -1.90896 D59 2.69597 0.00000 0.00000 0.00010 0.00010 2.69607 D60 0.09836 0.00000 0.00000 0.00113 0.00113 0.09949 D61 1.90970 0.00000 0.00000 -0.00073 -0.00073 1.90897 D62 -0.09866 0.00000 0.00000 -0.00042 -0.00042 -0.09907 D63 -2.69544 0.00000 0.00000 -0.00130 -0.00130 -2.69675 D64 -1.77448 0.00000 0.00000 -0.00069 -0.00069 -1.77517 D65 2.48995 0.00000 0.00000 -0.00073 -0.00073 2.48923 D66 0.41700 0.00000 0.00000 -0.00069 -0.00069 0.41631 D67 -0.00032 0.00000 0.00000 0.00055 0.00055 0.00023 D68 2.15937 0.00000 0.00000 0.00051 0.00051 2.15988 D69 -2.08886 0.00000 0.00000 0.00057 0.00057 -2.08829 D70 -2.16004 0.00000 0.00000 0.00055 0.00055 -2.15949 D71 -0.00034 0.00000 0.00000 0.00051 0.00051 0.00017 D72 2.03461 0.00000 0.00000 0.00057 0.00057 2.03518 D73 2.08815 0.00000 0.00000 0.00059 0.00059 2.08874 D74 -2.03533 0.00000 0.00000 0.00054 0.00054 -2.03479 D75 -0.00038 0.00000 0.00000 0.00060 0.00060 0.00023 D76 -0.45091 0.00000 0.00000 0.00039 0.00039 -0.45053 D77 1.27072 0.00000 0.00000 0.00110 0.00110 1.27182 D78 1.77497 0.00000 0.00000 -0.00015 -0.00015 1.77482 D79 -0.41649 0.00000 0.00000 -0.00014 -0.00014 -0.41664 D80 -2.48942 0.00000 0.00000 -0.00018 -0.00018 -2.48960 D81 0.45069 0.00000 0.00000 -0.00001 -0.00001 0.45068 D82 -1.27108 0.00000 0.00000 -0.00063 -0.00063 -1.27171 D83 0.00018 0.00000 0.00000 -0.00045 -0.00045 -0.00027 D84 2.90150 0.00000 0.00000 -0.00025 -0.00025 2.90126 D85 -2.90132 0.00000 0.00000 -0.00024 -0.00024 -2.90156 D86 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D87 -0.15760 0.00000 0.00000 -0.00138 -0.00138 -0.15898 D88 1.92803 0.00000 0.00000 -0.00143 -0.00143 1.92659 D89 -2.24107 0.00000 0.00000 -0.00132 -0.00132 -2.24238 D90 0.15771 0.00000 0.00000 0.00110 0.00110 0.15881 D91 -1.92789 0.00000 0.00000 0.00109 0.00109 -1.92680 D92 2.24116 0.00000 0.00000 0.00110 0.00110 2.24225 D93 -1.57737 0.00000 0.00000 -0.00048 -0.00048 -1.57786 D94 -0.48089 0.00000 0.00000 0.00058 0.00058 -0.48031 D95 0.48087 0.00000 0.00000 -0.00054 -0.00054 0.48033 D96 1.57736 0.00000 0.00000 0.00052 0.00052 1.57788 D97 2.59338 0.00000 0.00000 -0.00060 -0.00060 2.59278 D98 -2.59332 0.00000 0.00000 0.00046 0.00046 -2.59286 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002798 0.001800 NO RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-1.791411D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.242791 0.705683 0.013799 2 6 0 -2.242528 -2.022390 0.014349 3 6 0 -4.154745 0.036637 -1.099315 4 1 0 -3.873539 0.684089 -1.912512 5 6 0 -4.155080 -1.353057 -1.099299 6 1 0 -3.873458 -2.000892 -1.912014 7 1 0 -2.344116 -3.101918 -0.080052 8 1 0 -2.344162 1.785226 -0.080712 9 6 0 -2.689795 -1.437009 1.338001 10 1 0 -3.672054 -1.841774 1.602604 11 1 0 -2.000904 -1.799851 2.112136 12 6 0 -2.689778 0.120687 1.337764 13 1 0 -3.671973 0.525548 1.602404 14 1 0 -2.000716 0.483769 2.111621 15 6 0 -1.298306 0.045023 -0.757659 16 1 0 -0.730642 0.585662 -1.511405 17 6 0 -1.298335 -1.361861 -0.757460 18 1 0 -0.730705 -1.902719 -1.511085 19 8 0 -5.237114 0.489879 -0.348775 20 8 0 -5.237308 -1.806009 -0.348578 21 6 0 -5.844812 -0.657946 0.237169 22 1 0 -5.675113 -0.657904 1.323019 23 1 0 -6.922393 -0.657900 0.025612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728074 0.000000 3 C 2.311323 3.022651 0.000000 4 H 2.523981 3.701084 1.076828 0.000000 5 C 3.022292 2.312158 1.389694 2.211458 0.000000 6 H 3.700456 2.524138 2.211589 2.684981 1.076803 7 H 3.810105 1.088399 3.764014 4.475588 2.716058 8 H 1.088403 3.810159 2.715388 2.628115 3.763744 9 C 2.558213 1.514851 3.202846 4.057850 2.845091 10 H 3.325152 2.144463 3.325927 4.333200 2.787910 11 H 3.277077 2.123350 4.280788 5.086700 3.892739 12 C 1.514894 2.558171 2.844740 3.504712 3.202860 13 H 2.144453 3.325240 2.787722 3.524259 3.325922 14 H 2.123371 3.276867 3.892284 4.443111 4.280797 15 C 1.386964 2.400364 2.876811 2.893772 3.198828 16 H 2.151103 3.378707 3.492238 3.169917 3.956670 17 C 2.400329 1.386899 3.198709 3.485934 2.877138 18 H 3.378673 2.151018 3.956602 4.090247 3.492569 19 O 3.023906 3.925673 1.392933 2.083825 2.265061 20 O 3.925181 3.024441 2.265148 3.241349 1.392826 21 C 3.857971 3.858473 2.263839 3.210624 2.263741 22 H 3.918452 3.918811 2.943061 3.938943 2.943020 23 H 4.874236 4.874741 3.067201 3.853929 3.067033 6 7 8 9 10 6 H 0.000000 7 H 2.628161 0.000000 8 H 4.475165 4.887144 0.000000 9 C 3.504515 2.214112 3.537655 0.000000 10 H 3.523978 2.486506 4.213310 1.094844 0.000000 11 H 4.443046 2.572715 4.216537 1.097957 1.747605 12 C 4.057493 3.537636 2.214095 1.557695 2.210488 13 H 4.332970 4.213357 2.486513 2.210478 2.367322 14 H 5.086289 4.216456 2.572560 2.182362 2.908714 15 C 3.485644 3.384687 2.140182 2.919666 3.842593 16 H 4.089993 4.272039 2.467647 4.006070 4.923556 17 C 2.893547 2.140172 3.384657 2.516499 3.381532 18 H 3.169744 2.467595 4.272019 3.488869 4.283726 19 O 3.241483 4.619811 3.181031 3.612056 3.419635 20 O 2.083841 3.181516 4.619417 3.077424 2.501682 21 C 3.210721 4.281180 4.280735 3.431167 2.826082 22 H 3.938910 4.363182 4.362864 3.085345 2.343494 23 H 3.854092 5.190859 5.190412 4.499363 3.801732 11 12 13 14 15 11 H 0.000000 12 C 2.182354 0.000000 13 H 2.908570 1.094830 0.000000 14 H 2.283621 1.097948 1.747611 0.000000 15 C 3.483235 2.516489 3.381582 2.986410 0.000000 16 H 4.520430 3.488865 4.283789 3.840545 1.087505 17 C 2.986640 2.919594 3.842582 3.483004 1.406884 18 H 3.840796 4.006005 4.923551 4.520205 2.164144 19 O 4.666049 3.077278 2.501608 4.065447 3.984883 20 O 4.065644 3.611899 3.419469 4.665961 4.371430 21 C 4.426633 3.431008 2.825908 4.426529 4.706864 22 H 3.927666 3.085230 2.343328 3.927659 4.896914 23 H 5.466141 4.499219 3.801586 5.466054 5.721710 16 17 18 19 20 16 H 0.000000 17 C 2.164153 0.000000 18 H 2.488381 1.087511 0.000000 19 O 4.655016 4.371493 5.232897 0.000000 20 O 5.232810 3.984967 4.655131 2.295888 0.000000 21 C 5.546063 4.706936 5.546165 1.424827 1.424855 22 H 5.833371 4.896952 5.833428 2.074643 2.074622 23 H 6.499743 5.721783 6.499847 2.073096 2.073086 21 22 23 21 C 0.000000 22 H 1.099030 0.000000 23 H 1.098152 1.799714 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191053 -1.364023 0.078940 2 6 0 -1.191706 1.364050 0.078384 3 6 0 0.755731 -0.695134 -0.972171 4 1 0 0.500999 -1.342951 -1.793757 5 6 0 0.755875 0.694561 -0.972704 6 1 0 0.500535 1.342030 -1.794342 7 1 0 -1.087273 2.443556 -0.013124 8 1 0 -1.086537 -2.443588 -0.011815 9 6 0 -0.787302 0.779262 1.416015 10 1 0 0.185852 1.184280 1.712011 11 1 0 -1.500862 1.142310 2.167372 12 6 0 -0.787098 -0.778433 1.416404 13 1 0 0.186102 -1.183042 1.712761 14 1 0 -1.500721 -1.141311 2.167770 15 6 0 -2.110243 -0.703811 -0.722856 16 1 0 -2.653217 -1.244835 -1.494309 17 6 0 -2.110413 0.703073 -0.723223 18 1 0 -2.653505 1.243546 -1.494989 19 8 0 1.813381 -1.147915 -0.186915 20 8 0 1.813254 1.147973 -0.187636 21 6 0 2.401700 0.000234 0.417871 22 1 0 2.197052 0.000599 1.497679 23 1 0 3.485546 0.000265 0.241194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115465 1.0147431 0.9503207 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8684534819 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Exo\lb3714_ex2_exo_ts_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000280 0.000009 -0.000068 Ang= 0.03 deg. 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) = -500.506565026 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019100 -0.000007483 0.000003188 2 6 -0.000017168 -0.000003604 -0.000003642 3 6 -0.000026483 -0.000000711 -0.000009781 4 1 0.000006393 -0.000000439 0.000005341 5 6 0.000027624 -0.000003422 0.000006689 6 1 -0.000005451 -0.000000746 -0.000005055 7 1 0.000004871 -0.000000865 0.000001619 8 1 -0.000005586 -0.000001036 -0.000003859 9 6 0.000001217 0.000001473 0.000006264 10 1 0.000003356 -0.000001110 0.000000073 11 1 -0.000001220 -0.000000160 0.000000657 12 6 -0.000000168 0.000001565 -0.000007421 13 1 -0.000001802 0.000001871 0.000006717 14 1 0.000001516 0.000000888 0.000000408 15 6 -0.000016897 0.000003489 0.000006507 16 1 -0.000000851 0.000000436 -0.000000819 17 6 0.000014583 0.000001905 -0.000004004 18 1 0.000000392 0.000000642 0.000000697 19 8 0.000005513 0.000000471 0.000006174 20 8 -0.000005327 0.000002049 0.000000194 21 6 0.000000979 0.000002332 -0.000004384 22 1 -0.000005079 0.000000309 -0.000004203 23 1 0.000000486 0.000002145 -0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027624 RMS 0.000007113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011910 RMS 0.000002082 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00041 0.00135 0.00216 0.00438 Eigenvalues --- 0.00524 0.01372 0.01417 0.01475 0.01480 Eigenvalues --- 0.01769 0.01959 0.02290 0.02325 0.02506 Eigenvalues --- 0.02853 0.03066 0.03277 0.03289 0.03658 Eigenvalues --- 0.04017 0.04246 0.04684 0.04921 0.05223 Eigenvalues --- 0.05232 0.05355 0.05404 0.06052 0.06359 Eigenvalues --- 0.08155 0.08266 0.08782 0.09291 0.11104 Eigenvalues --- 0.11644 0.12035 0.12652 0.15400 0.16165 Eigenvalues --- 0.16859 0.18802 0.22931 0.23766 0.25387 Eigenvalues --- 0.25875 0.27426 0.28168 0.29652 0.30200 Eigenvalues --- 0.30796 0.31877 0.33144 0.33783 0.34977 Eigenvalues --- 0.34998 0.35867 0.35957 0.38581 0.38711 Eigenvalues --- 0.40519 0.40826 0.43026 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 -0.56589 -0.56491 0.17049 -0.16939 -0.14827 D63 R10 D52 D50 D24 1 0.14712 0.13168 0.11599 -0.11388 0.10741 RFO step: Lambda0=7.135896041D-12 Lambda=-4.72605836D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032520 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36777 0.00000 0.00000 0.00069 0.00069 4.36845 R2 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R3 2.86273 0.00000 0.00000 -0.00004 -0.00004 2.86270 R4 2.62098 -0.00001 0.00000 -0.00005 -0.00005 2.62093 R5 4.36935 0.00000 0.00000 -0.00077 -0.00077 4.36858 R6 2.05678 0.00000 0.00000 0.00001 0.00001 2.05678 R7 2.86265 0.00000 0.00000 0.00003 0.00003 2.86269 R8 2.62086 0.00001 0.00000 0.00005 0.00005 2.62091 R9 2.03491 0.00000 0.00000 -0.00002 -0.00002 2.03489 R10 2.62614 0.00000 0.00000 -0.00001 -0.00001 2.62613 R11 2.63226 0.00000 0.00000 -0.00009 -0.00009 2.63217 R12 2.03486 0.00000 0.00000 0.00002 0.00002 2.03489 R13 2.63206 0.00000 0.00000 0.00008 0.00008 2.63214 R14 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R15 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07483 R16 2.94362 0.00000 0.00000 0.00000 0.00000 2.94362 R17 4.42856 0.00000 0.00000 0.00265 0.00265 4.43121 R18 2.06893 0.00000 0.00000 0.00002 0.00002 2.06895 R19 2.07482 0.00000 0.00000 0.00001 0.00001 2.07483 R20 4.42825 0.00000 0.00000 0.00288 0.00288 4.43113 R21 2.05509 0.00000 0.00000 0.00001 0.00001 2.05509 R22 2.65863 0.00000 0.00000 -0.00001 -0.00001 2.65862 R23 2.05510 0.00000 0.00000 0.00000 0.00000 2.05509 R24 2.69253 0.00000 0.00000 0.00002 0.00002 2.69255 R25 2.69259 0.00000 0.00000 -0.00003 -0.00003 2.69256 R26 2.07687 0.00000 0.00000 -0.00003 -0.00003 2.07684 R27 2.07521 0.00000 0.00000 0.00004 0.00004 2.07525 A1 1.73985 0.00000 0.00000 -0.00005 -0.00005 1.73980 A2 1.63588 0.00000 0.00000 -0.00013 -0.00013 1.63575 A3 1.72901 0.00000 0.00000 -0.00016 -0.00016 1.72886 A4 2.01687 0.00000 0.00000 0.00005 0.00005 2.01692 A5 2.08012 0.00000 0.00000 0.00003 0.00003 2.08014 A6 2.09798 0.00000 0.00000 0.00008 0.00008 2.09806 A7 1.73974 0.00000 0.00000 0.00002 0.00002 1.73976 A8 1.63561 0.00000 0.00000 0.00014 0.00014 1.63574 A9 1.72868 0.00000 0.00000 0.00015 0.00015 1.72882 A10 2.01696 0.00000 0.00000 -0.00003 -0.00003 2.01693 A11 2.08020 0.00000 0.00000 -0.00004 -0.00004 2.08016 A12 2.09812 0.00000 0.00000 -0.00006 -0.00006 2.09807 A13 1.54442 0.00000 0.00000 -0.00025 -0.00025 1.54416 A14 1.86467 0.00000 0.00000 -0.00017 -0.00017 1.86450 A15 1.86408 0.00000 0.00000 -0.00018 -0.00018 1.86390 A16 2.21596 0.00000 0.00000 0.00013 0.00013 2.21609 A17 1.99784 0.00000 0.00000 0.00012 0.00012 1.99797 A18 1.90201 0.00000 0.00000 0.00011 0.00011 1.90212 A19 1.86428 0.00000 0.00000 0.00017 0.00017 1.86446 A20 1.54382 0.00000 0.00000 0.00028 0.00028 1.54410 A21 1.86394 0.00000 0.00000 -0.00007 -0.00007 1.86388 A22 2.21624 0.00000 0.00000 -0.00012 -0.00012 2.21612 A23 1.90223 0.00000 0.00000 -0.00007 -0.00007 1.90215 A24 1.99804 0.00000 0.00000 -0.00005 -0.00005 1.99799 A25 1.91050 0.00000 0.00000 0.00001 0.00001 1.91051 A26 1.87876 0.00000 0.00000 -0.00002 -0.00002 1.87874 A27 1.96740 0.00000 0.00000 0.00000 0.00000 1.96741 A28 1.84454 0.00000 0.00000 0.00001 0.00001 1.84455 A29 1.94953 0.00000 0.00000 -0.00001 -0.00001 1.94952 A30 1.90771 0.00000 0.00000 0.00002 0.00002 1.90772 A31 2.15465 0.00000 0.00000 0.00033 0.00033 2.15498 A32 1.96741 0.00000 0.00000 -0.00001 -0.00001 1.96740 A33 1.91045 0.00000 0.00000 0.00004 0.00004 1.91049 A34 1.87875 0.00000 0.00000 0.00000 0.00000 1.87875 A35 1.94953 0.00000 0.00000 -0.00001 -0.00001 1.94952 A36 1.90773 0.00000 0.00000 0.00000 0.00000 1.90773 A37 1.84457 0.00000 0.00000 -0.00002 -0.00002 1.84455 A38 2.15473 0.00000 0.00000 0.00029 0.00029 2.15501 A39 2.09922 0.00000 0.00000 -0.00003 -0.00003 2.09919 A40 2.06717 0.00001 0.00000 0.00005 0.00005 2.06723 A41 2.09122 0.00000 0.00000 -0.00001 -0.00001 2.09121 A42 2.06730 -0.00001 0.00000 -0.00006 -0.00006 2.06724 A43 2.09916 0.00000 0.00000 0.00002 0.00002 2.09919 A44 2.09120 0.00000 0.00000 0.00001 0.00001 2.09121 A45 1.86593 0.00000 0.00000 0.00005 0.00005 1.86598 A46 1.86589 0.00000 0.00000 0.00009 0.00009 1.86598 A47 1.87359 0.00000 0.00000 0.00005 0.00005 1.87365 A48 1.91816 0.00000 0.00000 -0.00004 -0.00004 1.91812 A49 1.91693 0.00000 0.00000 -0.00002 -0.00002 1.91690 A50 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A51 1.91688 0.00000 0.00000 0.00002 0.00002 1.91690 A52 1.91969 0.00000 0.00000 -0.00003 -0.00003 1.91965 A53 1.05900 0.00000 0.00000 -0.00074 -0.00074 1.05826 A54 1.82330 0.00000 0.00000 -0.00081 -0.00081 1.82249 A55 1.82328 0.00000 0.00000 -0.00081 -0.00081 1.82247 D1 0.87296 0.00000 0.00000 -0.00006 -0.00006 0.87290 D2 3.11314 0.00000 0.00000 -0.00005 -0.00005 3.11309 D3 -1.13662 0.00000 0.00000 -0.00009 -0.00009 -1.13671 D4 2.91021 0.00000 0.00000 -0.00005 -0.00005 2.91016 D5 -1.13280 0.00000 0.00000 -0.00004 -0.00004 -1.13284 D6 0.90063 0.00000 0.00000 -0.00008 -0.00008 0.90055 D7 -1.25422 0.00000 0.00000 -0.00003 -0.00003 -1.25425 D8 0.98595 0.00000 0.00000 -0.00002 -0.00002 0.98594 D9 3.01938 0.00000 0.00000 -0.00006 -0.00006 3.01932 D10 1.22205 0.00000 0.00000 -0.00001 -0.00001 1.22205 D11 -0.95907 0.00000 0.00000 -0.00002 -0.00002 -0.95909 D12 -2.95594 0.00000 0.00000 -0.00001 -0.00001 -2.95595 D13 3.01267 0.00000 0.00000 -0.00012 -0.00012 3.01256 D14 0.83155 0.00000 0.00000 -0.00013 -0.00013 0.83142 D15 -1.16532 0.00000 0.00000 -0.00012 -0.00012 -1.16544 D16 -0.57121 0.00000 0.00000 0.00024 0.00024 -0.57097 D17 -2.75234 0.00000 0.00000 0.00023 0.00023 -2.75211 D18 1.53398 0.00000 0.00000 0.00024 0.00024 1.53422 D19 1.76248 0.00000 0.00000 0.00009 0.00009 1.76257 D20 -1.13767 0.00000 0.00000 0.00000 0.00000 -1.13767 D21 -0.09653 0.00000 0.00000 0.00024 0.00024 -0.09629 D22 -2.99668 0.00000 0.00000 0.00015 0.00015 -2.99653 D23 -2.78001 0.00000 0.00000 -0.00014 -0.00014 -2.78015 D24 0.60303 0.00000 0.00000 -0.00023 -0.00023 0.60280 D25 -3.11306 0.00000 0.00000 -0.00003 -0.00003 -3.11309 D26 -0.87288 0.00000 0.00000 -0.00002 -0.00002 -0.87291 D27 1.13670 0.00000 0.00000 0.00000 0.00000 1.13670 D28 1.13286 0.00000 0.00000 -0.00003 -0.00003 1.13283 D29 -2.91014 0.00000 0.00000 -0.00003 -0.00003 -2.91017 D30 -0.90056 0.00000 0.00000 0.00000 0.00000 -0.90056 D31 -0.98592 0.00000 0.00000 -0.00003 -0.00003 -0.98595 D32 1.25426 0.00000 0.00000 -0.00002 -0.00002 1.25424 D33 -3.01934 0.00000 0.00000 0.00001 0.00001 -3.01934 D34 0.95915 0.00000 0.00000 -0.00001 -0.00001 0.95914 D35 2.95601 0.00000 0.00000 -0.00001 -0.00001 2.95600 D36 -1.22201 0.00000 0.00000 0.00000 0.00000 -1.22201 D37 -0.83123 0.00000 0.00000 -0.00010 -0.00010 -0.83133 D38 1.16562 0.00000 0.00000 -0.00010 -0.00010 1.16553 D39 -3.01239 0.00000 0.00000 -0.00009 -0.00009 -3.01248 D40 2.75188 0.00000 0.00000 0.00023 0.00023 2.75211 D41 -1.53445 0.00000 0.00000 0.00024 0.00023 -1.53421 D42 0.57072 0.00000 0.00000 0.00024 0.00024 0.57097 D43 1.13768 0.00000 0.00000 0.00001 0.00001 1.13769 D44 -1.76271 0.00000 0.00000 0.00014 0.00014 -1.76258 D45 2.99639 0.00000 0.00000 0.00011 0.00011 2.99650 D46 0.09600 0.00000 0.00000 0.00024 0.00024 0.09624 D47 -0.60252 0.00000 0.00000 -0.00023 -0.00023 -0.60275 D48 2.78027 0.00000 0.00000 -0.00010 -0.00010 2.78017 D49 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D50 -1.76431 0.00000 0.00000 -0.00045 -0.00045 -1.76476 D51 2.00782 0.00000 0.00000 -0.00001 -0.00001 2.00781 D52 1.76529 0.00000 0.00000 -0.00041 -0.00041 1.76488 D53 0.00098 -0.00001 0.00000 -0.00087 -0.00087 0.00011 D54 -2.51008 0.00000 0.00000 -0.00043 -0.00043 -2.51051 D55 -2.00809 0.00000 0.00000 0.00025 0.00025 -2.00783 D56 2.51079 0.00000 0.00000 -0.00020 -0.00020 2.51059 D57 -0.00026 0.00000 0.00000 0.00023 0.00023 -0.00003 D58 -1.90896 0.00000 0.00000 -0.00069 -0.00069 -1.90966 D59 2.69607 0.00000 0.00000 -0.00036 -0.00036 2.69571 D60 0.09949 0.00000 0.00000 -0.00093 -0.00093 0.09856 D61 1.90897 0.00000 0.00000 0.00069 0.00069 1.90966 D62 -0.09907 0.00000 0.00000 0.00056 0.00056 -0.09851 D63 -2.69675 0.00000 0.00000 0.00096 0.00096 -2.69579 D64 -1.77517 0.00000 0.00000 0.00047 0.00047 -1.77470 D65 2.48923 0.00000 0.00000 0.00048 0.00048 2.48971 D66 0.41631 0.00000 0.00000 0.00046 0.00046 0.41678 D67 0.00023 0.00000 0.00000 -0.00024 -0.00024 -0.00001 D68 2.15988 0.00000 0.00000 -0.00020 -0.00020 2.15969 D69 -2.08829 0.00000 0.00000 -0.00023 -0.00023 -2.08852 D70 -2.15949 0.00000 0.00000 -0.00024 -0.00024 -2.15973 D71 0.00017 0.00000 0.00000 -0.00020 -0.00020 -0.00003 D72 2.03518 0.00000 0.00000 -0.00023 -0.00023 2.03495 D73 2.08874 0.00000 0.00000 -0.00025 -0.00025 2.08849 D74 -2.03479 0.00000 0.00000 -0.00021 -0.00021 -2.03500 D75 0.00023 0.00000 0.00000 -0.00025 -0.00025 -0.00002 D76 -0.45053 0.00000 0.00000 -0.00029 -0.00029 -0.45082 D77 1.27182 0.00000 0.00000 -0.00093 -0.00093 1.27089 D78 1.77482 0.00000 0.00000 -0.00010 -0.00010 1.77472 D79 -0.41664 0.00000 0.00000 -0.00011 -0.00011 -0.41675 D80 -2.48960 0.00000 0.00000 -0.00009 -0.00009 -2.48969 D81 0.45068 0.00000 0.00000 0.00013 0.00013 0.45081 D82 -1.27171 0.00000 0.00000 0.00077 0.00077 -1.27094 D83 -0.00027 0.00000 0.00000 0.00023 0.00023 -0.00004 D84 2.90126 0.00000 0.00000 0.00011 0.00011 2.90136 D85 -2.90156 0.00000 0.00000 0.00015 0.00015 -2.90141 D86 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D87 -0.15898 0.00000 0.00000 0.00127 0.00127 -0.15771 D88 1.92659 0.00000 0.00000 0.00130 0.00130 1.92789 D89 -2.24238 0.00000 0.00000 0.00122 0.00122 -2.24116 D90 0.15881 0.00000 0.00000 -0.00112 -0.00112 0.15769 D91 -1.92680 0.00000 0.00000 -0.00112 -0.00112 -1.92792 D92 2.24225 0.00000 0.00000 -0.00111 -0.00111 2.24115 D93 -1.57786 0.00000 0.00000 0.00048 0.00048 -1.57738 D94 -0.48031 0.00000 0.00000 -0.00055 -0.00055 -0.48086 D95 0.48033 0.00000 0.00000 0.00053 0.00053 0.48086 D96 1.57788 0.00000 0.00000 -0.00049 -0.00049 1.57738 D97 2.59278 0.00000 0.00000 0.00055 0.00055 2.59333 D98 -2.59286 0.00000 0.00000 -0.00048 -0.00048 -2.59334 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002721 0.001800 NO RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-2.362660D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.242500 0.705752 0.013902 2 6 0 -2.242630 -2.022310 0.014243 3 6 0 -4.154857 0.036554 -1.099183 4 1 0 -3.873535 0.684083 -1.912264 5 6 0 -4.154960 -1.353134 -1.099035 6 1 0 -3.873649 -2.000900 -1.911928 7 1 0 -2.344205 -3.101846 -0.080101 8 1 0 -2.343920 1.785283 -0.080677 9 6 0 -2.689593 -1.436943 1.338024 10 1 0 -3.671810 -1.841670 1.602832 11 1 0 -2.000538 -1.799846 2.111980 12 6 0 -2.689526 0.120753 1.337830 13 1 0 -3.671714 0.525632 1.602506 14 1 0 -2.000459 0.483794 2.111708 15 6 0 -1.298261 0.045019 -0.757743 16 1 0 -0.730672 0.585646 -1.511558 17 6 0 -1.298349 -1.361862 -0.757579 18 1 0 -0.730834 -1.902734 -1.511276 19 8 0 -5.236962 0.489817 -0.348365 20 8 0 -5.237086 -1.806112 -0.348102 21 6 0 -5.845177 -0.658046 0.236995 22 1 0 -5.676553 -0.657936 1.322997 23 1 0 -6.922576 -0.658016 0.024405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728062 0.000000 3 C 2.311686 3.022458 0.000000 4 H 2.524056 3.700790 1.076819 0.000000 5 C 3.022440 2.311751 1.389687 2.211514 0.000000 6 H 3.700734 2.524048 2.211527 2.684983 1.076815 7 H 3.810116 1.088401 3.763847 4.475370 2.715705 8 H 1.088402 3.810123 2.715677 2.628132 3.763852 9 C 2.558189 1.514868 3.202838 4.057690 2.844922 10 H 3.325204 2.144481 3.325950 4.333131 2.787864 11 H 3.276965 2.123346 4.280774 5.086508 3.892519 12 C 1.514873 2.558186 2.844875 3.504615 3.202834 13 H 2.144472 3.325187 2.787786 3.524124 3.325900 14 H 2.123355 3.276974 3.892464 4.443071 4.280777 15 C 1.386936 2.400342 2.876941 2.893675 3.198755 16 H 2.151065 3.378686 3.492363 3.169833 3.956613 17 C 2.400340 1.386927 3.198734 3.485796 2.876959 18 H 3.378683 2.151054 3.956589 4.090108 3.492369 19 O 3.024014 3.925339 1.392883 2.083855 2.265105 20 O 3.925309 3.024038 2.265117 3.241442 1.392870 21 C 3.858626 3.858650 2.263851 3.210607 2.263837 22 H 3.919961 3.919972 2.943608 3.939392 2.943601 23 H 4.874739 4.874761 3.066781 3.853384 3.066758 6 7 8 9 10 6 H 0.000000 7 H 2.628093 0.000000 8 H 4.475347 4.887130 0.000000 9 C 3.504601 2.214108 3.537647 0.000000 10 H 3.524149 2.486531 4.213346 1.094841 0.000000 11 H 4.443063 2.572650 4.216492 1.097954 1.747607 12 C 4.057645 3.537644 2.214106 1.557696 2.210478 13 H 4.333058 4.213317 2.486536 2.210478 2.367302 14 H 5.086472 4.216516 2.572623 2.182366 2.908634 15 C 3.485764 3.384665 2.140173 2.919632 3.842608 16 H 4.090089 4.272021 2.467614 4.006040 4.923574 17 C 2.893624 2.140172 3.384662 2.516495 3.381578 18 H 3.169771 2.467611 4.272017 3.488869 4.283776 19 O 3.241453 4.619529 3.181129 3.611842 3.419459 20 O 2.083855 3.181118 4.619528 3.077179 2.501499 21 C 3.210615 4.281298 4.281305 3.431713 2.826659 22 H 3.939385 4.364163 4.364179 3.086910 2.344895 23 H 3.853398 5.190829 5.190842 4.500052 3.802624 11 12 13 14 15 11 H 0.000000 12 C 2.182365 0.000000 13 H 2.908649 1.094839 0.000000 14 H 2.283640 1.097953 1.747607 0.000000 15 C 3.483106 2.516501 3.381574 2.986528 0.000000 16 H 4.520305 3.488875 4.283775 3.840675 1.087508 17 C 2.986514 2.919633 3.842590 3.483132 1.406881 18 H 3.840666 4.006043 4.923553 4.520340 2.164146 19 O 4.665865 3.077156 2.501436 4.065334 3.984820 20 O 4.065377 3.611819 3.419399 4.665843 4.371365 21 C 4.427248 3.431690 2.826598 4.427211 4.707254 22 H 3.929318 3.086892 2.344853 3.929285 4.898271 23 H 5.467011 4.500031 3.802569 5.466974 5.721794 16 17 18 19 20 16 H 0.000000 17 C 2.164147 0.000000 18 H 2.488380 1.087509 0.000000 19 O 4.654981 4.371366 5.232767 0.000000 20 O 5.232772 3.984806 4.654957 2.295928 0.000000 21 C 5.546383 4.707247 5.546369 1.424837 1.424840 22 H 5.834633 4.898263 5.834618 2.074615 2.074612 23 H 6.499658 5.721785 6.499639 2.073107 2.073104 21 22 23 21 C 0.000000 22 H 1.099015 0.000000 23 H 1.098173 1.799699 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191397 -1.364030 0.078663 2 6 0 -1.191432 1.364032 0.078643 3 6 0 0.755775 -0.694863 -0.972349 4 1 0 0.500820 -1.342517 -1.793982 5 6 0 0.755795 0.694824 -0.972385 6 1 0 0.500772 1.342466 -1.794002 7 1 0 -1.086932 2.443562 -0.012526 8 1 0 -1.086923 -2.443568 -0.012456 9 6 0 -0.787299 0.778867 1.416209 10 1 0 0.185858 1.183689 1.712456 11 1 0 -1.500940 1.141831 2.167525 12 6 0 -0.787271 -0.778829 1.416222 13 1 0 0.185907 -1.183613 1.712445 14 1 0 -1.500882 -1.141810 2.167557 15 6 0 -2.110334 -0.703457 -0.723077 16 1 0 -2.653323 -1.244218 -1.494707 17 6 0 -2.110331 0.703424 -0.723100 18 1 0 -2.653311 1.244162 -1.494754 19 8 0 1.813165 -1.147961 -0.187013 20 8 0 1.813152 1.147967 -0.187055 21 6 0 2.402150 0.000016 0.417476 22 1 0 2.198640 0.000039 1.497485 23 1 0 3.485836 0.000023 0.239692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116047 1.0147169 0.9502803 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8651137294 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Exo\lb3714_ex2_exo_ts_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000138 -0.000006 0.000034 Ang= -0.02 deg. 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) = -500.506565050 A.U. after 7 cycles NFock= 7 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 0.000002674 -0.000001118 0.000000853 2 6 -0.000002919 -0.000001232 0.000000176 3 6 -0.000003661 -0.000000491 -0.000001123 4 1 0.000001439 -0.000000143 0.000000748 5 6 0.000004737 0.000000033 0.000001018 6 1 -0.000000168 -0.000000145 -0.000000905 7 1 0.000000798 -0.000000142 0.000000325 8 1 -0.000000932 -0.000000167 -0.000000529 9 6 -0.000000292 0.000000397 0.000001818 10 1 0.000000119 -0.000000096 -0.000001540 11 1 -0.000000682 0.000000170 0.000000323 12 6 -0.000000432 0.000000273 -0.000000674 13 1 -0.000000740 0.000000140 0.000000048 14 1 -0.000000073 -0.000000018 0.000000138 15 6 -0.000002404 0.000000863 0.000001480 16 1 0.000000077 0.000000061 0.000000228 17 6 0.000002867 0.000000212 -0.000000612 18 1 0.000000314 0.000000118 0.000000529 19 8 0.000000738 0.000001144 -0.000000928 20 8 -0.000001217 -0.000000741 -0.000001756 21 6 -0.000000981 0.000000371 0.000000336 22 1 0.000000739 0.000000115 0.000000362 23 1 -0.000000001 0.000000398 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004737 RMS 0.000001196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001831 RMS 0.000000374 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03851 0.00087 0.00105 0.00217 0.00478 Eigenvalues --- 0.00518 0.01372 0.01417 0.01467 0.01480 Eigenvalues --- 0.01774 0.01963 0.02294 0.02323 0.02513 Eigenvalues --- 0.02849 0.03069 0.03274 0.03296 0.03660 Eigenvalues --- 0.04013 0.04246 0.04684 0.04918 0.05223 Eigenvalues --- 0.05233 0.05355 0.05392 0.06046 0.06359 Eigenvalues --- 0.08155 0.08261 0.08784 0.09296 0.11105 Eigenvalues --- 0.11644 0.12037 0.12654 0.15403 0.16170 Eigenvalues --- 0.16860 0.18813 0.22954 0.23768 0.25391 Eigenvalues --- 0.25876 0.27428 0.28170 0.29652 0.30200 Eigenvalues --- 0.30796 0.31878 0.33145 0.33788 0.34977 Eigenvalues --- 0.34998 0.35867 0.35957 0.38583 0.38711 Eigenvalues --- 0.40528 0.40825 0.43027 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 0.56607 0.56518 -0.17000 0.16954 0.14775 D63 R10 D50 D52 D47 1 -0.14736 -0.13151 0.11505 -0.11491 0.10706 RFO step: Lambda0=5.693709393D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006032 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36845 0.00000 0.00000 0.00007 0.00007 4.36852 R2 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R3 2.86270 0.00000 0.00000 0.00000 0.00000 2.86269 R4 2.62093 0.00000 0.00000 -0.00001 -0.00001 2.62092 R5 4.36858 0.00000 0.00000 -0.00006 -0.00006 4.36852 R6 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R7 2.86269 0.00000 0.00000 0.00001 0.00001 2.86269 R8 2.62091 0.00000 0.00000 0.00001 0.00001 2.62092 R9 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R10 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R11 2.63217 0.00000 0.00000 -0.00001 -0.00001 2.63216 R12 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R13 2.63214 0.00000 0.00000 0.00001 0.00001 2.63216 R14 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R15 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R16 2.94362 0.00000 0.00000 0.00000 0.00000 2.94362 R17 4.43121 0.00000 0.00000 -0.00056 -0.00056 4.43065 R18 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R19 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R20 4.43113 0.00000 0.00000 -0.00044 -0.00044 4.43069 R21 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R22 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R23 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R24 2.69255 0.00000 0.00000 0.00000 0.00000 2.69256 R25 2.69256 0.00000 0.00000 0.00000 0.00000 2.69256 R26 2.07684 0.00000 0.00000 0.00001 0.00001 2.07684 R27 2.07525 0.00000 0.00000 -0.00001 -0.00001 2.07524 A1 1.73980 0.00000 0.00000 -0.00002 -0.00002 1.73978 A2 1.63575 0.00000 0.00000 0.00001 0.00001 1.63575 A3 1.72886 0.00000 0.00000 -0.00002 -0.00002 1.72884 A4 2.01692 0.00000 0.00000 0.00001 0.00001 2.01692 A5 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 A6 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A7 1.73976 0.00000 0.00000 0.00001 0.00001 1.73977 A8 1.63574 0.00000 0.00000 0.00001 0.00001 1.63575 A9 1.72882 0.00000 0.00000 0.00001 0.00001 1.72884 A10 2.01693 0.00000 0.00000 0.00000 0.00000 2.01693 A11 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 A12 2.09807 0.00000 0.00000 0.00000 0.00000 2.09806 A13 1.54416 0.00000 0.00000 -0.00004 -0.00004 1.54412 A14 1.86450 0.00000 0.00000 -0.00002 -0.00002 1.86447 A15 1.86390 0.00000 0.00000 0.00002 0.00002 1.86392 A16 2.21609 0.00000 0.00000 0.00001 0.00001 2.21611 A17 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A18 1.90212 0.00000 0.00000 0.00001 0.00001 1.90214 A19 1.86446 0.00000 0.00000 0.00002 0.00002 1.86448 A20 1.54410 0.00000 0.00000 0.00002 0.00002 1.54412 A21 1.86388 0.00000 0.00000 0.00005 0.00005 1.86392 A22 2.21612 0.00000 0.00000 -0.00001 -0.00001 2.21611 A23 1.90215 0.00000 0.00000 -0.00002 -0.00002 1.90213 A24 1.99799 0.00000 0.00000 -0.00002 -0.00002 1.99797 A25 1.91051 0.00000 0.00000 -0.00001 -0.00001 1.91049 A26 1.87874 0.00000 0.00000 0.00001 0.00001 1.87875 A27 1.96741 0.00000 0.00000 0.00000 0.00000 1.96740 A28 1.84455 0.00000 0.00000 0.00000 0.00000 1.84455 A29 1.94952 0.00000 0.00000 0.00001 0.00001 1.94953 A30 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A31 2.15498 0.00000 0.00000 -0.00004 -0.00004 2.15493 A32 1.96740 0.00000 0.00000 0.00000 0.00000 1.96741 A33 1.91049 0.00000 0.00000 0.00001 0.00001 1.91050 A34 1.87875 0.00000 0.00000 -0.00001 -0.00001 1.87874 A35 1.94952 0.00000 0.00000 0.00000 0.00000 1.94953 A36 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A37 1.84455 0.00000 0.00000 0.00000 0.00000 1.84455 A38 2.15501 0.00000 0.00000 -0.00009 -0.00009 2.15492 A39 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A40 2.06723 0.00000 0.00000 0.00001 0.00001 2.06723 A41 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A42 2.06724 0.00000 0.00000 -0.00001 -0.00001 2.06723 A43 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A44 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A45 1.86598 0.00000 0.00000 -0.00002 -0.00002 1.86596 A46 1.86598 0.00000 0.00000 -0.00001 -0.00001 1.86597 A47 1.87365 0.00000 0.00000 -0.00001 -0.00001 1.87364 A48 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A49 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A50 1.91812 0.00000 0.00000 0.00001 0.00001 1.91812 A51 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A52 1.91965 0.00000 0.00000 0.00001 0.00001 1.91966 A53 1.05826 0.00000 0.00000 0.00014 0.00014 1.05840 A54 1.82249 0.00000 0.00000 0.00016 0.00016 1.82265 A55 1.82247 0.00000 0.00000 0.00018 0.00018 1.82265 D1 0.87290 0.00000 0.00000 0.00001 0.00001 0.87291 D2 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D3 -1.13671 0.00000 0.00000 0.00001 0.00001 -1.13669 D4 2.91016 0.00000 0.00000 0.00001 0.00001 2.91017 D5 -1.13284 0.00000 0.00000 0.00001 0.00001 -1.13283 D6 0.90055 0.00000 0.00000 0.00002 0.00002 0.90057 D7 -1.25425 0.00000 0.00000 0.00001 0.00001 -1.25424 D8 0.98594 0.00000 0.00000 0.00000 0.00000 0.98594 D9 3.01932 0.00000 0.00000 0.00002 0.00002 3.01934 D10 1.22205 0.00000 0.00000 -0.00003 -0.00003 1.22202 D11 -0.95909 0.00000 0.00000 -0.00004 -0.00004 -0.95913 D12 -2.95595 0.00000 0.00000 -0.00004 -0.00004 -2.95599 D13 3.01256 0.00000 0.00000 -0.00005 -0.00005 3.01251 D14 0.83142 0.00000 0.00000 -0.00006 -0.00006 0.83136 D15 -1.16544 0.00000 0.00000 -0.00006 -0.00006 -1.16550 D16 -0.57097 0.00000 0.00000 -0.00001 -0.00001 -0.57098 D17 -2.75211 0.00000 0.00000 -0.00002 -0.00002 -2.75213 D18 1.53422 0.00000 0.00000 -0.00002 -0.00002 1.53420 D19 1.76257 0.00000 0.00000 -0.00001 -0.00001 1.76257 D20 -1.13767 0.00000 0.00000 -0.00001 -0.00001 -1.13768 D21 -0.09629 0.00000 0.00000 0.00003 0.00003 -0.09627 D22 -2.99653 0.00000 0.00000 0.00002 0.00002 -2.99651 D23 -2.78015 0.00000 0.00000 -0.00001 -0.00001 -2.78015 D24 0.60280 0.00000 0.00000 -0.00002 -0.00002 0.60278 D25 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D26 -0.87291 0.00000 0.00000 0.00000 0.00000 -0.87291 D27 1.13670 0.00000 0.00000 -0.00001 -0.00001 1.13669 D28 1.13283 0.00000 0.00000 0.00000 0.00000 1.13283 D29 -2.91017 0.00000 0.00000 0.00000 0.00000 -2.91017 D30 -0.90056 0.00000 0.00000 -0.00001 -0.00001 -0.90057 D31 -0.98595 0.00000 0.00000 0.00000 0.00000 -0.98594 D32 1.25424 0.00000 0.00000 0.00000 0.00000 1.25424 D33 -3.01934 0.00000 0.00000 -0.00001 -0.00001 -3.01935 D34 0.95914 0.00000 0.00000 -0.00002 -0.00002 0.95912 D35 2.95600 0.00000 0.00000 -0.00002 -0.00002 2.95598 D36 -1.22201 0.00000 0.00000 -0.00002 -0.00002 -1.22203 D37 -0.83133 0.00000 0.00000 -0.00004 -0.00004 -0.83137 D38 1.16553 0.00000 0.00000 -0.00004 -0.00004 1.16549 D39 -3.01248 0.00000 0.00000 -0.00003 -0.00003 -3.01252 D40 2.75211 0.00000 0.00000 0.00000 0.00000 2.75211 D41 -1.53421 0.00000 0.00000 0.00000 0.00000 -1.53421 D42 0.57097 0.00000 0.00000 0.00000 0.00000 0.57096 D43 1.13769 0.00000 0.00000 -0.00001 -0.00001 1.13768 D44 -1.76258 0.00000 0.00000 0.00001 0.00001 -1.76257 D45 2.99650 0.00000 0.00000 0.00001 0.00001 2.99651 D46 0.09624 0.00000 0.00000 0.00003 0.00003 0.09626 D47 -0.60275 0.00000 0.00000 -0.00003 -0.00003 -0.60278 D48 2.78017 0.00000 0.00000 -0.00001 -0.00001 2.78016 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.76476 0.00000 0.00000 -0.00004 -0.00004 -1.76480 D51 2.00781 0.00000 0.00000 0.00005 0.00005 2.00786 D52 1.76488 0.00000 0.00000 -0.00007 -0.00007 1.76481 D53 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D54 -2.51051 0.00000 0.00000 -0.00002 -0.00002 -2.51052 D55 -2.00783 0.00000 0.00000 -0.00002 -0.00002 -2.00785 D56 2.51059 0.00000 0.00000 -0.00006 -0.00006 2.51053 D57 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D58 -1.90966 0.00000 0.00000 0.00013 0.00013 -1.90952 D59 2.69571 0.00000 0.00000 0.00017 0.00017 2.69588 D60 0.09856 0.00000 0.00000 0.00012 0.00012 0.09869 D61 1.90966 0.00000 0.00000 -0.00014 -0.00014 1.90952 D62 -0.09851 0.00000 0.00000 -0.00018 -0.00018 -0.09869 D63 -2.69579 0.00000 0.00000 -0.00010 -0.00010 -2.69589 D64 -1.77470 0.00000 0.00000 -0.00005 -0.00005 -1.77475 D65 2.48971 0.00000 0.00000 -0.00005 -0.00005 2.48966 D66 0.41678 0.00000 0.00000 -0.00005 -0.00005 0.41672 D67 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D68 2.15969 0.00000 0.00000 0.00003 0.00003 2.15972 D69 -2.08852 0.00000 0.00000 0.00003 0.00003 -2.08849 D70 -2.15973 0.00000 0.00000 0.00003 0.00003 -2.15970 D71 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D72 2.03495 0.00000 0.00000 0.00004 0.00004 2.03499 D73 2.08849 0.00000 0.00000 0.00002 0.00002 2.08851 D74 -2.03500 0.00000 0.00000 0.00004 0.00004 -2.03496 D75 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D76 -0.45082 0.00000 0.00000 0.00002 0.00002 -0.45080 D77 1.27089 0.00000 0.00000 0.00018 0.00018 1.27107 D78 1.77472 0.00000 0.00000 0.00002 0.00002 1.77474 D79 -0.41675 0.00000 0.00000 0.00001 0.00001 -0.41673 D80 -2.48969 0.00000 0.00000 0.00002 0.00002 -2.48967 D81 0.45081 0.00000 0.00000 -0.00001 -0.00001 0.45080 D82 -1.27094 0.00000 0.00000 -0.00012 -0.00012 -1.27106 D83 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D84 2.90136 0.00000 0.00000 0.00002 0.00002 2.90138 D85 -2.90141 0.00000 0.00000 0.00003 0.00003 -2.90138 D86 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D87 -0.15771 0.00000 0.00000 -0.00023 -0.00023 -0.15794 D88 1.92789 0.00000 0.00000 -0.00023 -0.00023 1.92766 D89 -2.24116 0.00000 0.00000 -0.00023 -0.00023 -2.24139 D90 0.15769 0.00000 0.00000 0.00026 0.00026 0.15795 D91 -1.92792 0.00000 0.00000 0.00026 0.00026 -1.92765 D92 2.24115 0.00000 0.00000 0.00025 0.00025 2.24139 D93 -1.57738 0.00000 0.00000 -0.00009 -0.00009 -1.57747 D94 -0.48086 0.00000 0.00000 0.00010 0.00010 -0.48075 D95 0.48086 0.00000 0.00000 -0.00010 -0.00010 0.48076 D96 1.57738 0.00000 0.00000 0.00009 0.00009 1.57747 D97 2.59333 0.00000 0.00000 -0.00009 -0.00009 2.59324 D98 -2.59334 0.00000 0.00000 0.00010 0.00010 -2.59323 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-8.173424D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3117 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5149 -DE/DX = 0.0 ! ! R4 R(1,15) 1.3869 -DE/DX = 0.0 ! ! R5 R(2,5) 2.3118 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0884 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5149 -DE/DX = 0.0 ! ! R8 R(2,17) 1.3869 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0768 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3897 -DE/DX = 0.0 ! ! R11 R(3,19) 1.3929 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0768 -DE/DX = 0.0 ! ! R13 R(5,20) 1.3929 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0948 -DE/DX = 0.0 ! ! R15 R(9,11) 1.098 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R17 R(10,22) 2.3449 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0948 -DE/DX = 0.0 ! ! R19 R(12,14) 1.098 -DE/DX = 0.0 ! ! R20 R(13,22) 2.3449 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0875 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4069 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0875 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4248 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4248 -DE/DX = 0.0 ! ! R26 R(21,22) 1.099 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(3,1,8) 99.6831 -DE/DX = 0.0 ! ! A2 A(3,1,12) 93.7214 -DE/DX = 0.0 ! ! A3 A(3,1,15) 99.0561 -DE/DX = 0.0 ! ! A4 A(8,1,12) 115.5608 -DE/DX = 0.0 ! ! A5 A(8,1,15) 119.1835 -DE/DX = 0.0 ! ! A6 A(12,1,15) 120.2099 -DE/DX = 0.0 ! ! A7 A(5,2,7) 99.6812 -DE/DX = 0.0 ! ! A8 A(5,2,9) 93.7212 -DE/DX = 0.0 ! ! A9 A(5,2,17) 99.0543 -DE/DX = 0.0 ! ! A10 A(7,2,9) 115.5614 -DE/DX = 0.0 ! ! A11 A(7,2,17) 119.1842 -DE/DX = 0.0 ! ! A12 A(9,2,17) 120.2103 -DE/DX = 0.0 ! ! A13 A(1,3,4) 88.4741 -DE/DX = 0.0 ! ! A14 A(1,3,5) 106.8277 -DE/DX = 0.0 ! ! A15 A(1,3,19) 106.7938 -DE/DX = 0.0 ! ! A16 A(4,3,5) 126.9727 -DE/DX = 0.0 ! ! A17 A(4,3,19) 114.475 -DE/DX = 0.0 ! ! A18 A(5,3,19) 108.9837 -DE/DX = 0.0 ! ! A19 A(2,5,3) 106.8255 -DE/DX = 0.0 ! ! A20 A(2,5,6) 88.4703 -DE/DX = 0.0 ! ! A21 A(2,5,20) 106.7924 -DE/DX = 0.0 ! ! A22 A(3,5,6) 126.9744 -DE/DX = 0.0 ! ! A23 A(3,5,20) 108.9854 -DE/DX = 0.0 ! ! A24 A(6,5,20) 114.4762 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.4639 -DE/DX = 0.0 ! ! A26 A(2,9,11) 107.644 -DE/DX = 0.0 ! ! A27 A(2,9,12) 112.724 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.6847 -DE/DX = 0.0 ! ! A29 A(10,9,12) 111.6993 -DE/DX = 0.0 ! ! A30 A(11,9,12) 109.3045 -DE/DX = 0.0 ! ! A31 A(9,10,22) 123.4711 -DE/DX = 0.0 ! ! A32 A(1,12,9) 112.724 -DE/DX = 0.0 ! ! A33 A(1,12,13) 109.463 -DE/DX = 0.0 ! ! A34 A(1,12,14) 107.6444 -DE/DX = 0.0 ! ! A35 A(9,12,13) 111.6995 -DE/DX = 0.0 ! ! A36 A(9,12,14) 109.3047 -DE/DX = 0.0 ! ! A37 A(13,12,14) 105.6849 -DE/DX = 0.0 ! ! A38 A(12,13,22) 123.4731 -DE/DX = 0.0 ! ! A39 A(1,15,16) 120.2748 -DE/DX = 0.0 ! ! A40 A(1,15,17) 118.4434 -DE/DX = 0.0 ! ! A41 A(16,15,17) 119.8174 -DE/DX = 0.0 ! ! A42 A(2,17,15) 118.4442 -DE/DX = 0.0 ! ! A43 A(2,17,18) 120.2745 -DE/DX = 0.0 ! ! A44 A(15,17,18) 119.8173 -DE/DX = 0.0 ! ! A45 A(3,19,21) 106.913 -DE/DX = 0.0 ! ! A46 A(5,20,21) 106.9127 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.352 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.9004 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8305 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8999 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8302 -DE/DX = 0.0 ! ! A52 A(22,21,23) 109.988 -DE/DX = 0.0 ! ! A53 A(10,22,13) 60.6338 -DE/DX = 0.0 ! ! A54 A(10,22,21) 104.4212 -DE/DX = 0.0 ! ! A55 A(13,22,21) 104.4197 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) 50.0136 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.3668 -DE/DX = 0.0 ! ! D3 D(8,1,3,19) -65.1286 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 166.7399 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -64.9069 -DE/DX = 0.0 ! ! D6 D(12,1,3,19) 51.5977 -DE/DX = 0.0 ! ! D7 D(15,1,3,4) -71.8632 -DE/DX = 0.0 ! ! D8 D(15,1,3,5) 56.49 -DE/DX = 0.0 ! ! D9 D(15,1,3,19) 172.9946 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 70.0182 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -54.9519 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -169.3636 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) 172.6067 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 47.6367 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -66.775 -DE/DX = 0.0 ! ! D16 D(15,1,12,9) -32.714 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) -157.684 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) 87.9043 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) 100.9881 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -65.1834 -DE/DX = 0.0 ! ! D21 D(8,1,15,16) -5.5172 -DE/DX = 0.0 ! ! D22 D(8,1,15,17) -171.6888 -DE/DX = 0.0 ! ! D23 D(12,1,15,16) -159.2906 -DE/DX = 0.0 ! ! D24 D(12,1,15,17) 34.5378 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -178.367 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) -50.0139 -DE/DX = 0.0 ! ! D27 D(7,2,5,20) 65.1282 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 64.9065 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -166.7404 -DE/DX = 0.0 ! ! D30 D(9,2,5,20) -51.5983 -DE/DX = 0.0 ! ! D31 D(17,2,5,3) -56.4905 -DE/DX = 0.0 ! ! D32 D(17,2,5,6) 71.8626 -DE/DX = 0.0 ! ! D33 D(17,2,5,20) -172.9953 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 54.9545 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 169.3662 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -70.0161 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -47.6319 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 66.7798 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) -172.6025 -DE/DX = 0.0 ! ! D40 D(17,2,9,10) 157.6845 -DE/DX = 0.0 ! ! D41 D(17,2,9,11) -87.9038 -DE/DX = 0.0 ! ! D42 D(17,2,9,12) 32.7139 -DE/DX = 0.0 ! ! D43 D(5,2,17,15) 65.185 -DE/DX = 0.0 ! ! D44 D(5,2,17,18) -100.9881 -DE/DX = 0.0 ! ! D45 D(7,2,17,15) 171.6871 -DE/DX = 0.0 ! ! D46 D(7,2,17,18) 5.514 -DE/DX = 0.0 ! ! D47 D(9,2,17,15) -34.5351 -DE/DX = 0.0 ! ! D48 D(9,2,17,18) 159.2918 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) 0.0002 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) -101.1135 -DE/DX = 0.0 ! ! D51 D(1,3,5,20) 115.0388 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) 101.1201 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) 0.0064 -DE/DX = 0.0 ! ! D54 D(4,3,5,20) -143.8414 -DE/DX = 0.0 ! ! D55 D(19,3,5,2) -115.0403 -DE/DX = 0.0 ! ! D56 D(19,3,5,6) 143.846 -DE/DX = 0.0 ! ! D57 D(19,3,5,20) -0.0018 -DE/DX = 0.0 ! ! D58 D(1,3,19,21) -109.4153 -DE/DX = 0.0 ! ! D59 D(4,3,19,21) 154.4528 -DE/DX = 0.0 ! ! D60 D(5,3,19,21) 5.6472 -DE/DX = 0.0 ! ! D61 D(2,5,20,21) 109.4156 -DE/DX = 0.0 ! ! D62 D(3,5,20,21) -5.6444 -DE/DX = 0.0 ! ! D63 D(6,5,20,21) -154.4571 -DE/DX = 0.0 ! ! D64 D(2,9,10,22) -101.6829 -DE/DX = 0.0 ! ! D65 D(11,9,10,22) 142.6499 -DE/DX = 0.0 ! ! D66 D(12,9,10,22) 23.8795 -DE/DX = 0.0 ! ! D67 D(2,9,12,1) -0.0005 -DE/DX = 0.0 ! ! D68 D(2,9,12,13) 123.7409 -DE/DX = 0.0 ! ! D69 D(2,9,12,14) -119.6634 -DE/DX = 0.0 ! ! D70 D(10,9,12,1) -123.7431 -DE/DX = 0.0 ! ! D71 D(10,9,12,13) -0.0017 -DE/DX = 0.0 ! ! D72 D(10,9,12,14) 116.594 -DE/DX = 0.0 ! ! D73 D(11,9,12,1) 119.6616 -DE/DX = 0.0 ! ! D74 D(11,9,12,13) -116.5969 -DE/DX = 0.0 ! ! D75 D(11,9,12,14) -0.0012 -DE/DX = 0.0 ! ! D76 D(9,10,22,13) -25.83 -DE/DX = 0.0 ! ! D77 D(9,10,22,21) 72.8166 -DE/DX = 0.0 ! ! D78 D(1,12,13,22) 101.6839 -DE/DX = 0.0 ! ! D79 D(9,12,13,22) -23.8777 -DE/DX = 0.0 ! ! D80 D(14,12,13,22) -142.6486 -DE/DX = 0.0 ! ! D81 D(12,13,22,10) 25.8294 -DE/DX = 0.0 ! ! D82 D(12,13,22,21) -72.8197 -DE/DX = 0.0 ! ! D83 D(1,15,17,2) -0.0021 -DE/DX = 0.0 ! ! D84 D(1,15,17,18) 166.2359 -DE/DX = 0.0 ! ! D85 D(16,15,17,2) -166.2386 -DE/DX = 0.0 ! ! D86 D(16,15,17,18) -0.0006 -DE/DX = 0.0 ! ! D87 D(3,19,21,20) -9.0361 -DE/DX = 0.0 ! ! D88 D(3,19,21,22) 110.4601 -DE/DX = 0.0 ! ! D89 D(3,19,21,23) -128.4091 -DE/DX = 0.0 ! ! D90 D(5,20,21,19) 9.035 -DE/DX = 0.0 ! ! D91 D(5,20,21,22) -110.4615 -DE/DX = 0.0 ! ! D92 D(5,20,21,23) 128.4082 -DE/DX = 0.0 ! ! D93 D(19,21,22,10) -90.377 -DE/DX = 0.0 ! ! D94 D(19,21,22,13) -27.551 -DE/DX = 0.0 ! ! D95 D(20,21,22,10) 27.5513 -DE/DX = 0.0 ! ! D96 D(20,21,22,13) 90.3773 -DE/DX = 0.0 ! ! D97 D(23,21,22,10) 148.5868 -DE/DX = 0.0 ! ! D98 D(23,21,22,13) -148.5872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.242500 0.705752 0.013902 2 6 0 -2.242630 -2.022310 0.014243 3 6 0 -4.154857 0.036554 -1.099183 4 1 0 -3.873535 0.684083 -1.912264 5 6 0 -4.154960 -1.353134 -1.099035 6 1 0 -3.873649 -2.000900 -1.911928 7 1 0 -2.344205 -3.101846 -0.080101 8 1 0 -2.343920 1.785283 -0.080677 9 6 0 -2.689593 -1.436943 1.338024 10 1 0 -3.671810 -1.841670 1.602832 11 1 0 -2.000538 -1.799846 2.111980 12 6 0 -2.689526 0.120753 1.337830 13 1 0 -3.671714 0.525632 1.602506 14 1 0 -2.000459 0.483794 2.111708 15 6 0 -1.298261 0.045019 -0.757743 16 1 0 -0.730672 0.585646 -1.511558 17 6 0 -1.298349 -1.361862 -0.757579 18 1 0 -0.730834 -1.902734 -1.511276 19 8 0 -5.236962 0.489817 -0.348365 20 8 0 -5.237086 -1.806112 -0.348102 21 6 0 -5.845177 -0.658046 0.236995 22 1 0 -5.676553 -0.657936 1.322997 23 1 0 -6.922576 -0.658016 0.024405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728062 0.000000 3 C 2.311686 3.022458 0.000000 4 H 2.524056 3.700790 1.076819 0.000000 5 C 3.022440 2.311751 1.389687 2.211514 0.000000 6 H 3.700734 2.524048 2.211527 2.684983 1.076815 7 H 3.810116 1.088401 3.763847 4.475370 2.715705 8 H 1.088402 3.810123 2.715677 2.628132 3.763852 9 C 2.558189 1.514868 3.202838 4.057690 2.844922 10 H 3.325204 2.144481 3.325950 4.333131 2.787864 11 H 3.276965 2.123346 4.280774 5.086508 3.892519 12 C 1.514873 2.558186 2.844875 3.504615 3.202834 13 H 2.144472 3.325187 2.787786 3.524124 3.325900 14 H 2.123355 3.276974 3.892464 4.443071 4.280777 15 C 1.386936 2.400342 2.876941 2.893675 3.198755 16 H 2.151065 3.378686 3.492363 3.169833 3.956613 17 C 2.400340 1.386927 3.198734 3.485796 2.876959 18 H 3.378683 2.151054 3.956589 4.090108 3.492369 19 O 3.024014 3.925339 1.392883 2.083855 2.265105 20 O 3.925309 3.024038 2.265117 3.241442 1.392870 21 C 3.858626 3.858650 2.263851 3.210607 2.263837 22 H 3.919961 3.919972 2.943608 3.939392 2.943601 23 H 4.874739 4.874761 3.066781 3.853384 3.066758 6 7 8 9 10 6 H 0.000000 7 H 2.628093 0.000000 8 H 4.475347 4.887130 0.000000 9 C 3.504601 2.214108 3.537647 0.000000 10 H 3.524149 2.486531 4.213346 1.094841 0.000000 11 H 4.443063 2.572650 4.216492 1.097954 1.747607 12 C 4.057645 3.537644 2.214106 1.557696 2.210478 13 H 4.333058 4.213317 2.486536 2.210478 2.367302 14 H 5.086472 4.216516 2.572623 2.182366 2.908634 15 C 3.485764 3.384665 2.140173 2.919632 3.842608 16 H 4.090089 4.272021 2.467614 4.006040 4.923574 17 C 2.893624 2.140172 3.384662 2.516495 3.381578 18 H 3.169771 2.467611 4.272017 3.488869 4.283776 19 O 3.241453 4.619529 3.181129 3.611842 3.419459 20 O 2.083855 3.181118 4.619528 3.077179 2.501499 21 C 3.210615 4.281298 4.281305 3.431713 2.826659 22 H 3.939385 4.364163 4.364179 3.086910 2.344895 23 H 3.853398 5.190829 5.190842 4.500052 3.802624 11 12 13 14 15 11 H 0.000000 12 C 2.182365 0.000000 13 H 2.908649 1.094839 0.000000 14 H 2.283640 1.097953 1.747607 0.000000 15 C 3.483106 2.516501 3.381574 2.986528 0.000000 16 H 4.520305 3.488875 4.283775 3.840675 1.087508 17 C 2.986514 2.919633 3.842590 3.483132 1.406881 18 H 3.840666 4.006043 4.923553 4.520340 2.164146 19 O 4.665865 3.077156 2.501436 4.065334 3.984820 20 O 4.065377 3.611819 3.419399 4.665843 4.371365 21 C 4.427248 3.431690 2.826598 4.427211 4.707254 22 H 3.929318 3.086892 2.344853 3.929285 4.898271 23 H 5.467011 4.500031 3.802569 5.466974 5.721794 16 17 18 19 20 16 H 0.000000 17 C 2.164147 0.000000 18 H 2.488380 1.087509 0.000000 19 O 4.654981 4.371366 5.232767 0.000000 20 O 5.232772 3.984806 4.654957 2.295928 0.000000 21 C 5.546383 4.707247 5.546369 1.424837 1.424840 22 H 5.834633 4.898263 5.834618 2.074615 2.074612 23 H 6.499658 5.721785 6.499639 2.073107 2.073104 21 22 23 21 C 0.000000 22 H 1.099015 0.000000 23 H 1.098173 1.799699 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191397 -1.364030 0.078663 2 6 0 -1.191432 1.364032 0.078643 3 6 0 0.755775 -0.694863 -0.972349 4 1 0 0.500820 -1.342517 -1.793982 5 6 0 0.755795 0.694824 -0.972385 6 1 0 0.500772 1.342466 -1.794002 7 1 0 -1.086932 2.443562 -0.012526 8 1 0 -1.086923 -2.443568 -0.012456 9 6 0 -0.787299 0.778867 1.416209 10 1 0 0.185858 1.183689 1.712456 11 1 0 -1.500940 1.141831 2.167525 12 6 0 -0.787271 -0.778829 1.416222 13 1 0 0.185907 -1.183613 1.712445 14 1 0 -1.500882 -1.141810 2.167557 15 6 0 -2.110334 -0.703457 -0.723077 16 1 0 -2.653323 -1.244218 -1.494707 17 6 0 -2.110331 0.703424 -0.723100 18 1 0 -2.653311 1.244162 -1.494754 19 8 0 1.813165 -1.147961 -0.187013 20 8 0 1.813152 1.147967 -0.187055 21 6 0 2.402150 0.000016 0.417476 22 1 0 2.198640 0.000039 1.497485 23 1 0 3.485836 0.000023 0.239692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116047 1.0147169 0.9502803 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51124 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44091 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38389 -0.37336 -0.35540 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08358 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12095 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19698 Alpha virt. eigenvalues -- 0.20331 0.22861 0.23590 0.24204 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50602 0.52006 Alpha virt. eigenvalues -- 0.54454 0.54458 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60773 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73551 0.74798 Alpha virt. eigenvalues -- 0.76530 0.78405 0.78729 0.79538 0.81923 Alpha virt. eigenvalues -- 0.83517 0.83625 0.84763 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86784 0.87210 0.87919 0.90079 0.91502 Alpha virt. eigenvalues -- 0.92342 0.94175 0.99477 1.00113 1.01423 Alpha virt. eigenvalues -- 1.01442 1.07571 1.08803 1.09965 1.13571 Alpha virt. eigenvalues -- 1.13781 1.17553 1.19388 1.23494 1.25415 Alpha virt. eigenvalues -- 1.32782 1.33254 1.35518 1.37545 1.37718 Alpha virt. eigenvalues -- 1.39084 1.42797 1.45749 1.46390 1.53864 Alpha virt. eigenvalues -- 1.58276 1.62006 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71891 1.72681 1.75094 1.82024 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86686 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93105 1.93643 1.93851 1.94831 1.94979 Alpha virt. eigenvalues -- 1.97465 2.01521 2.01644 2.04340 2.05465 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09076 2.13135 2.14940 Alpha virt. eigenvalues -- 2.21399 2.25845 2.26458 2.27528 2.29604 Alpha virt. eigenvalues -- 2.30062 2.32923 2.33014 2.35663 2.37027 Alpha virt. eigenvalues -- 2.39161 2.42145 2.43429 2.44435 2.44811 Alpha virt. eigenvalues -- 2.45639 2.48157 2.48246 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54171 2.55561 2.58450 2.59446 2.60119 Alpha virt. eigenvalues -- 2.60715 2.63136 2.63888 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73447 2.75380 2.77409 2.77855 2.81131 Alpha virt. eigenvalues -- 2.82601 2.85034 2.85781 2.89834 2.93317 Alpha virt. eigenvalues -- 2.95613 2.97257 3.04670 3.07409 3.11397 Alpha virt. eigenvalues -- 3.24275 3.24910 3.26567 3.26793 3.27987 Alpha virt. eigenvalues -- 3.32657 3.36976 3.40039 3.43032 3.47482 Alpha virt. eigenvalues -- 3.55594 3.63655 3.75670 4.05929 4.18899 Alpha virt. eigenvalues -- 4.21724 4.35458 4.41708 4.49211 4.52875 Alpha virt. eigenvalues -- 4.57795 4.65497 4.82764 5.03832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.971113 -0.023910 0.112291 -0.018276 -0.007048 0.001023 2 C -0.023910 4.971108 -0.007047 0.001023 0.112281 -0.018273 3 C 0.112291 -0.007047 4.864827 0.393092 0.487562 -0.041982 4 H -0.018276 0.001023 0.393092 0.570506 -0.041982 -0.000317 5 C -0.007048 0.112281 0.487562 -0.041982 4.864812 0.393093 6 H 0.001023 -0.018273 -0.041982 -0.000317 0.393093 0.570500 7 H 0.000126 0.372416 0.001179 -0.000035 -0.008885 -0.000749 8 H 0.372415 0.000126 -0.008886 -0.000749 0.001179 -0.000035 9 C -0.034997 0.372362 -0.014402 0.000296 -0.004404 0.000394 10 H 0.001531 -0.033729 0.000517 -0.000050 -0.010786 0.000552 11 H 0.002437 -0.039895 0.000382 0.000004 0.001980 -0.000067 12 C 0.372359 -0.034996 -0.004407 0.000394 -0.014403 0.000296 13 H -0.033732 0.001531 -0.010787 0.000553 0.000517 -0.000050 14 H -0.039892 0.002437 0.001980 -0.000067 0.000382 0.000004 15 C 0.546167 -0.048945 -0.017745 -0.004305 -0.022321 0.002088 16 H -0.050185 0.005961 0.000521 0.000358 -0.000046 0.000019 17 C -0.048942 0.546178 -0.022320 0.002088 -0.017738 -0.004305 18 H 0.005961 -0.050185 -0.000046 0.000019 0.000521 0.000358 19 O -0.010666 -0.000381 0.227810 -0.035464 -0.039771 0.002530 20 O -0.000381 -0.010667 -0.039772 0.002530 0.227817 -0.035463 21 C 0.000223 0.000223 -0.056680 0.005403 -0.056680 0.005403 22 H 0.000702 0.000702 0.004750 -0.000396 0.004751 -0.000396 23 H -0.000072 -0.000072 0.003812 0.000072 0.003812 0.000072 7 8 9 10 11 12 1 C 0.000126 0.372415 -0.034997 0.001531 0.002437 0.372359 2 C 0.372416 0.000126 0.372362 -0.033729 -0.039895 -0.034996 3 C 0.001179 -0.008886 -0.014402 0.000517 0.000382 -0.004407 4 H -0.000035 -0.000749 0.000296 -0.000050 0.000004 0.000394 5 C -0.008885 0.001179 -0.004404 -0.010786 0.001980 -0.014403 6 H -0.000749 -0.000035 0.000394 0.000552 -0.000067 0.000296 7 H 0.644883 -0.000005 -0.049689 -0.001263 -0.000942 0.005246 8 H -0.000005 0.644884 0.005246 -0.000161 -0.000120 -0.049689 9 C -0.049689 0.005246 4.950577 0.362159 0.385658 0.338141 10 H -0.001263 -0.000161 0.362159 0.642326 -0.042528 -0.028221 11 H -0.000942 -0.000120 0.385658 -0.042528 0.636239 -0.033941 12 C 0.005246 -0.049689 0.338141 -0.028221 -0.033941 4.950584 13 H -0.000161 -0.001262 -0.028221 -0.013679 0.004604 0.362159 14 H -0.000120 -0.000942 -0.033940 0.004604 -0.014117 0.385656 15 C 0.007435 -0.041026 -0.029566 0.001088 0.001736 -0.028126 16 H -0.000152 -0.008626 -0.000095 0.000018 -0.000001 0.005509 17 C -0.041026 0.007435 -0.028128 0.003712 -0.006030 -0.029567 18 H -0.008626 -0.000152 0.005509 -0.000209 -0.000043 -0.000095 19 O -0.000013 0.000538 0.000395 0.000136 -0.000028 -0.005146 20 O 0.000538 -0.000013 -0.005145 0.013109 0.000032 0.000395 21 C -0.000030 -0.000030 -0.000351 -0.000768 -0.000020 -0.000351 22 H 0.000012 0.000012 0.000442 -0.002380 0.000089 0.000442 23 H 0.000000 0.000000 0.000060 0.000254 -0.000002 0.000060 13 14 15 16 17 18 1 C -0.033732 -0.039892 0.546167 -0.050185 -0.048942 0.005961 2 C 0.001531 0.002437 -0.048945 0.005961 0.546178 -0.050185 3 C -0.010787 0.001980 -0.017745 0.000521 -0.022320 -0.000046 4 H 0.000553 -0.000067 -0.004305 0.000358 0.002088 0.000019 5 C 0.000517 0.000382 -0.022321 -0.000046 -0.017738 0.000521 6 H -0.000050 0.000004 0.002088 0.000019 -0.004305 0.000358 7 H -0.000161 -0.000120 0.007435 -0.000152 -0.041026 -0.008626 8 H -0.001262 -0.000942 -0.041026 -0.008626 0.007435 -0.000152 9 C -0.028221 -0.033940 -0.029566 -0.000095 -0.028128 0.005509 10 H -0.013679 0.004604 0.001088 0.000018 0.003712 -0.000209 11 H 0.004604 -0.014117 0.001736 -0.000001 -0.006030 -0.000043 12 C 0.362159 0.385656 -0.028126 0.005509 -0.029567 -0.000095 13 H 0.642327 -0.042528 0.003712 -0.000209 0.001088 0.000018 14 H -0.042528 0.636239 -0.006030 -0.000043 0.001736 -0.000001 15 C 0.003712 -0.006030 4.861652 0.376961 0.511648 -0.050026 16 H -0.000209 -0.000043 0.376961 0.655786 -0.050025 -0.007978 17 C 0.001088 0.001736 0.511648 -0.050025 4.861632 0.376961 18 H 0.000018 -0.000001 -0.050026 -0.007978 0.376961 0.655787 19 O 0.013111 0.000032 0.000583 -0.000015 0.000486 0.000001 20 O 0.000136 -0.000028 0.000486 0.000001 0.000583 -0.000015 21 C -0.000768 -0.000020 -0.000122 0.000000 -0.000122 0.000000 22 H -0.002380 0.000089 -0.000063 0.000000 -0.000063 0.000000 23 H 0.000254 -0.000002 0.000006 0.000000 0.000006 0.000000 19 20 21 22 23 1 C -0.010666 -0.000381 0.000223 0.000702 -0.000072 2 C -0.000381 -0.010667 0.000223 0.000702 -0.000072 3 C 0.227810 -0.039772 -0.056680 0.004750 0.003812 4 H -0.035464 0.002530 0.005403 -0.000396 0.000072 5 C -0.039771 0.227817 -0.056680 0.004751 0.003812 6 H 0.002530 -0.035463 0.005403 -0.000396 0.000072 7 H -0.000013 0.000538 -0.000030 0.000012 0.000000 8 H 0.000538 -0.000013 -0.000030 0.000012 0.000000 9 C 0.000395 -0.005145 -0.000351 0.000442 0.000060 10 H 0.000136 0.013109 -0.000768 -0.002380 0.000254 11 H -0.000028 0.000032 -0.000020 0.000089 -0.000002 12 C -0.005146 0.000395 -0.000351 0.000442 0.000060 13 H 0.013111 0.000136 -0.000768 -0.002380 0.000254 14 H 0.000032 -0.000028 -0.000020 0.000089 -0.000002 15 C 0.000583 0.000486 -0.000122 -0.000063 0.000006 16 H -0.000015 0.000001 0.000000 0.000000 0.000000 17 C 0.000486 0.000583 -0.000122 -0.000063 0.000006 18 H 0.000001 -0.000015 0.000000 0.000000 0.000000 19 O 8.207635 -0.042330 0.255534 -0.050679 -0.035064 20 O -0.042330 8.207626 0.255529 -0.050679 -0.035064 21 C 0.255534 0.255529 4.546170 0.371232 0.376635 22 H -0.050679 -0.050679 0.371232 0.698669 -0.074250 23 H -0.035064 -0.035064 0.376635 -0.074250 0.650531 Mulliken charges: 1 1 C -0.118246 2 C -0.118248 3 C 0.125350 4 H 0.125304 5 C 0.125358 6 H 0.125306 7 H 0.079861 8 H 0.079861 9 C -0.192303 10 H 0.103766 11 H 0.104572 12 C -0.192301 13 H 0.103768 14 H 0.104571 15 C -0.065288 16 H 0.072239 17 C -0.065286 18 H 0.072239 19 O -0.489235 20 O -0.489228 21 C 0.299592 22 H 0.099395 23 H 0.108953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038385 2 C -0.038387 3 C 0.250653 5 C 0.250664 9 C 0.016036 12 C 0.016038 15 C 0.006950 17 C 0.006953 19 O -0.489235 20 O -0.489228 21 C 0.507940 Electronic spatial extent (au): = 1460.8521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3014 Y= 0.0001 Z= -0.2278 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0160 YY= -66.3015 ZZ= -61.1333 XY= 0.0002 XZ= 2.5790 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5324 YY= -1.8179 ZZ= 3.3503 XY= 0.0002 XZ= 2.5790 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3750 YYY= -0.0001 ZZZ= -4.4614 XYY= -4.5793 XXY= 0.0004 XXZ= 2.4191 XZZ= 4.3620 YZZ= 0.0002 YYZ= -4.5692 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.8120 YYYY= -454.4634 ZZZZ= -400.8197 XXXY= 0.0015 XXXZ= 25.0743 YYYX= 0.0005 YYYZ= -0.0002 ZZZX= -1.5717 ZZZY= -0.0005 XXYY= -270.1186 XXZZ= -230.5285 YYZZ= -137.1145 XXYZ= 0.0005 YYXZ= 2.4998 ZZXY= -0.0001 N-N= 6.508651137294D+02 E-N=-2.466744491310D+03 KE= 4.958815911245D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RB3LYP|6-31G(d,p)|C9H12O2|LB3714|20 -Mar-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=conn ectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.242500 4335,0.7057519305,0.0139021048|C,-2.2426299695,-2.0223099808,0.0142433 336|C,-4.1548572484,0.036553583,-1.0991825884|H,-3.8735350082,0.684082 8586,-1.9122643794|C,-4.1549597027,-1.353133891,-1.0990351699|H,-3.873 6493212,-2.0009001366,-1.9119279701|H,-2.3442053118,-3.101846431,-0.08 01007456|H,-2.3439202738,1.7852830635,-0.0806767541|C,-2.6895925029,-1 .4369432984,1.3380241112|H,-3.6718095135,-1.8416703256,1.6028317644|H, -2.0005378837,-1.7998463241,2.1119800904|C,-2.6895264443,0.1207531405, 1.3378297857|H,-3.6717139913,0.5256316341,1.6025064183|H,-2.0004589785 ,0.4837940083,2.1117078571|C,-1.2982614938,0.0450189593,-0.7577425977| H,-0.7306719815,0.585646188,-1.5115578326|C,-1.2983493986,-1.361862234 ,-0.7575788866|H,-0.7308335438,-1.9027335275,-1.5112757132|O,-5.236961 6404,0.4898165667,-0.3483649578|O,-5.2370861235,-1.8061118427,-0.34810 24165|C,-5.8451767739,-0.6580462811,0.2369952555|H,-5.676552906,-0.657 9360259,1.3229974179|H,-6.9225759852,-0.6580159738,0.0244048729||Versi on=EM64W-G09RevD.01|State=1-A|HF=-500.5065651|RMSD=3.402e-009|RMSF=1.1 96e-006|Dipole=-0.1156396,-0.0000307,-0.0933834|Quadrupole=-1.0121093, -1.3515467,2.3636561,-0.000166,-2.0303026,0.0005861|PG=C01 [X(C9H12O2) ]||@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 31 minutes 4.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 17:34:14 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Exo\lb3714_ex2_exo_ts_b3lyp_631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2425004335,0.7057519305,0.0139021048 C,0,-2.2426299695,-2.0223099808,0.0142433336 C,0,-4.1548572484,0.036553583,-1.0991825884 H,0,-3.8735350082,0.6840828586,-1.9122643794 C,0,-4.1549597027,-1.353133891,-1.0990351699 H,0,-3.8736493212,-2.0009001366,-1.9119279701 H,0,-2.3442053118,-3.101846431,-0.0801007456 H,0,-2.3439202738,1.7852830635,-0.0806767541 C,0,-2.6895925029,-1.4369432984,1.3380241112 H,0,-3.6718095135,-1.8416703256,1.6028317644 H,0,-2.0005378837,-1.7998463241,2.1119800904 C,0,-2.6895264443,0.1207531405,1.3378297857 H,0,-3.6717139913,0.5256316341,1.6025064183 H,0,-2.0004589785,0.4837940083,2.1117078571 C,0,-1.2982614938,0.0450189593,-0.7577425977 H,0,-0.7306719815,0.585646188,-1.5115578326 C,0,-1.2983493986,-1.361862234,-0.7575788866 H,0,-0.7308335438,-1.9027335275,-1.5112757132 O,0,-5.2369616404,0.4898165667,-0.3483649578 O,0,-5.2370861235,-1.8061118427,-0.3481024165 C,0,-5.8451767739,-0.6580462811,0.2369952555 H,0,-5.676552906,-0.6579360259,1.3229974179 H,0,-6.9225759852,-0.6580159738,0.0244048729 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3117 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5149 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.3869 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.3118 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0884 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5149 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.3869 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0768 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3897 calculate D2E/DX2 analytically ! ! R11 R(3,19) 1.3929 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0768 calculate D2E/DX2 analytically ! ! R13 R(5,20) 1.3929 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0948 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.098 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R17 R(10,22) 2.3449 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0948 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.098 calculate D2E/DX2 analytically ! ! R20 R(13,22) 2.3449 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0875 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4069 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0875 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4248 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4248 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.099 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 99.6831 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 93.7214 calculate D2E/DX2 analytically ! ! A3 A(3,1,15) 99.0561 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 115.5608 calculate D2E/DX2 analytically ! ! A5 A(8,1,15) 119.1835 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 120.2099 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 99.6812 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 93.7212 calculate D2E/DX2 analytically ! ! A9 A(5,2,17) 99.0543 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 115.5614 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 119.1842 calculate D2E/DX2 analytically ! ! A12 A(9,2,17) 120.2103 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 88.4741 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 106.8277 calculate D2E/DX2 analytically ! ! A15 A(1,3,19) 106.7938 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 126.9727 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 114.475 calculate D2E/DX2 analytically ! ! A18 A(5,3,19) 108.9837 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 106.8255 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 88.4703 calculate D2E/DX2 analytically ! ! A21 A(2,5,20) 106.7924 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 126.9744 calculate D2E/DX2 analytically ! ! A23 A(3,5,20) 108.9854 calculate D2E/DX2 analytically ! ! A24 A(6,5,20) 114.4762 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.4639 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 107.644 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 112.724 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.6847 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 111.6993 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 109.3045 calculate D2E/DX2 analytically ! ! A31 A(9,10,22) 123.4711 calculate D2E/DX2 analytically ! ! A32 A(1,12,9) 112.724 calculate D2E/DX2 analytically ! ! A33 A(1,12,13) 109.463 calculate D2E/DX2 analytically ! ! A34 A(1,12,14) 107.6444 calculate D2E/DX2 analytically ! ! A35 A(9,12,13) 111.6995 calculate D2E/DX2 analytically ! ! A36 A(9,12,14) 109.3047 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 105.6849 calculate D2E/DX2 analytically ! ! A38 A(12,13,22) 123.4731 calculate D2E/DX2 analytically ! ! A39 A(1,15,16) 120.2748 calculate D2E/DX2 analytically ! ! A40 A(1,15,17) 118.4434 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 119.8174 calculate D2E/DX2 analytically ! ! A42 A(2,17,15) 118.4442 calculate D2E/DX2 analytically ! ! A43 A(2,17,18) 120.2745 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 119.8173 calculate D2E/DX2 analytically ! ! A45 A(3,19,21) 106.913 calculate D2E/DX2 analytically ! ! A46 A(5,20,21) 106.9127 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.352 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.9004 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.8305 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8999 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8302 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 109.988 calculate D2E/DX2 analytically ! ! A53 A(10,22,13) 60.6338 calculate D2E/DX2 analytically ! ! A54 A(10,22,21) 104.4212 calculate D2E/DX2 analytically ! ! A55 A(13,22,21) 104.4197 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) 50.0136 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 178.3668 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,19) -65.1286 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 166.7399 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -64.9069 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,19) 51.5977 calculate D2E/DX2 analytically ! ! D7 D(15,1,3,4) -71.8632 calculate D2E/DX2 analytically ! ! D8 D(15,1,3,5) 56.49 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,19) 172.9946 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 70.0182 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -54.9519 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -169.3636 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) 172.6067 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 47.6367 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -66.775 calculate D2E/DX2 analytically ! ! D16 D(15,1,12,9) -32.714 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,13) -157.684 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,14) 87.9043 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) 100.9881 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) -65.1834 calculate D2E/DX2 analytically ! ! D21 D(8,1,15,16) -5.5172 calculate D2E/DX2 analytically ! ! D22 D(8,1,15,17) -171.6888 calculate D2E/DX2 analytically ! ! D23 D(12,1,15,16) -159.2906 calculate D2E/DX2 analytically ! ! D24 D(12,1,15,17) 34.5378 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) -178.367 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) -50.0139 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,20) 65.1282 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 64.9065 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -166.7404 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,20) -51.5983 calculate D2E/DX2 analytically ! ! D31 D(17,2,5,3) -56.4905 calculate D2E/DX2 analytically ! ! D32 D(17,2,5,6) 71.8626 calculate D2E/DX2 analytically ! ! D33 D(17,2,5,20) -172.9953 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 54.9545 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 169.3662 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -70.0161 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -47.6319 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 66.7798 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) -172.6025 calculate D2E/DX2 analytically ! ! D40 D(17,2,9,10) 157.6845 calculate D2E/DX2 analytically ! ! D41 D(17,2,9,11) -87.9038 calculate D2E/DX2 analytically ! ! D42 D(17,2,9,12) 32.7139 calculate D2E/DX2 analytically ! ! D43 D(5,2,17,15) 65.185 calculate D2E/DX2 analytically ! ! D44 D(5,2,17,18) -100.9881 calculate D2E/DX2 analytically ! ! D45 D(7,2,17,15) 171.6871 calculate D2E/DX2 analytically ! ! D46 D(7,2,17,18) 5.514 calculate D2E/DX2 analytically ! ! D47 D(9,2,17,15) -34.5351 calculate D2E/DX2 analytically ! ! D48 D(9,2,17,18) 159.2918 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) 0.0002 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) -101.1135 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,20) 115.0388 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) 101.1201 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) 0.0064 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,20) -143.8414 calculate D2E/DX2 analytically ! ! D55 D(19,3,5,2) -115.0403 calculate D2E/DX2 analytically ! ! D56 D(19,3,5,6) 143.846 calculate D2E/DX2 analytically ! ! D57 D(19,3,5,20) -0.0018 calculate D2E/DX2 analytically ! ! D58 D(1,3,19,21) -109.4153 calculate D2E/DX2 analytically ! ! D59 D(4,3,19,21) 154.4528 calculate D2E/DX2 analytically ! ! D60 D(5,3,19,21) 5.6472 calculate D2E/DX2 analytically ! ! D61 D(2,5,20,21) 109.4156 calculate D2E/DX2 analytically ! ! D62 D(3,5,20,21) -5.6444 calculate D2E/DX2 analytically ! ! D63 D(6,5,20,21) -154.4571 calculate D2E/DX2 analytically ! ! D64 D(2,9,10,22) -101.6829 calculate D2E/DX2 analytically ! ! D65 D(11,9,10,22) 142.6499 calculate D2E/DX2 analytically ! ! D66 D(12,9,10,22) 23.8795 calculate D2E/DX2 analytically ! ! D67 D(2,9,12,1) -0.0005 calculate D2E/DX2 analytically ! ! D68 D(2,9,12,13) 123.7409 calculate D2E/DX2 analytically ! ! D69 D(2,9,12,14) -119.6634 calculate D2E/DX2 analytically ! ! D70 D(10,9,12,1) -123.7431 calculate D2E/DX2 analytically ! ! D71 D(10,9,12,13) -0.0017 calculate D2E/DX2 analytically ! ! D72 D(10,9,12,14) 116.594 calculate D2E/DX2 analytically ! ! D73 D(11,9,12,1) 119.6616 calculate D2E/DX2 analytically ! ! D74 D(11,9,12,13) -116.5969 calculate D2E/DX2 analytically ! ! D75 D(11,9,12,14) -0.0012 calculate D2E/DX2 analytically ! ! D76 D(9,10,22,13) -25.83 calculate D2E/DX2 analytically ! ! D77 D(9,10,22,21) 72.8166 calculate D2E/DX2 analytically ! ! D78 D(1,12,13,22) 101.6839 calculate D2E/DX2 analytically ! ! D79 D(9,12,13,22) -23.8777 calculate D2E/DX2 analytically ! ! D80 D(14,12,13,22) -142.6486 calculate D2E/DX2 analytically ! ! D81 D(12,13,22,10) 25.8294 calculate D2E/DX2 analytically ! ! D82 D(12,13,22,21) -72.8197 calculate D2E/DX2 analytically ! ! D83 D(1,15,17,2) -0.0021 calculate D2E/DX2 analytically ! ! D84 D(1,15,17,18) 166.2359 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,2) -166.2386 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) -0.0006 calculate D2E/DX2 analytically ! ! D87 D(3,19,21,20) -9.0361 calculate D2E/DX2 analytically ! ! D88 D(3,19,21,22) 110.4601 calculate D2E/DX2 analytically ! ! D89 D(3,19,21,23) -128.4091 calculate D2E/DX2 analytically ! ! D90 D(5,20,21,19) 9.035 calculate D2E/DX2 analytically ! ! D91 D(5,20,21,22) -110.4615 calculate D2E/DX2 analytically ! ! D92 D(5,20,21,23) 128.4082 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,10) -90.377 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,13) -27.551 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,10) 27.5513 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,13) 90.3773 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,10) 148.5868 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,13) -148.5872 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 -2.242500 0.705752 0.013902 2 6 0 -2.242630 -2.022310 0.014243 3 6 0 -4.154857 0.036554 -1.099183 4 1 0 -3.873535 0.684083 -1.912264 5 6 0 -4.154960 -1.353134 -1.099035 6 1 0 -3.873649 -2.000900 -1.911928 7 1 0 -2.344205 -3.101846 -0.080101 8 1 0 -2.343920 1.785283 -0.080677 9 6 0 -2.689593 -1.436943 1.338024 10 1 0 -3.671810 -1.841670 1.602832 11 1 0 -2.000538 -1.799846 2.111980 12 6 0 -2.689526 0.120753 1.337830 13 1 0 -3.671714 0.525632 1.602506 14 1 0 -2.000459 0.483794 2.111708 15 6 0 -1.298261 0.045019 -0.757743 16 1 0 -0.730672 0.585646 -1.511558 17 6 0 -1.298349 -1.361862 -0.757579 18 1 0 -0.730834 -1.902734 -1.511276 19 8 0 -5.236962 0.489817 -0.348365 20 8 0 -5.237086 -1.806112 -0.348102 21 6 0 -5.845177 -0.658046 0.236995 22 1 0 -5.676553 -0.657936 1.322997 23 1 0 -6.922576 -0.658016 0.024405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728062 0.000000 3 C 2.311686 3.022458 0.000000 4 H 2.524056 3.700790 1.076819 0.000000 5 C 3.022440 2.311751 1.389687 2.211514 0.000000 6 H 3.700734 2.524048 2.211527 2.684983 1.076815 7 H 3.810116 1.088401 3.763847 4.475370 2.715705 8 H 1.088402 3.810123 2.715677 2.628132 3.763852 9 C 2.558189 1.514868 3.202838 4.057690 2.844922 10 H 3.325204 2.144481 3.325950 4.333131 2.787864 11 H 3.276965 2.123346 4.280774 5.086508 3.892519 12 C 1.514873 2.558186 2.844875 3.504615 3.202834 13 H 2.144472 3.325187 2.787786 3.524124 3.325900 14 H 2.123355 3.276974 3.892464 4.443071 4.280777 15 C 1.386936 2.400342 2.876941 2.893675 3.198755 16 H 2.151065 3.378686 3.492363 3.169833 3.956613 17 C 2.400340 1.386927 3.198734 3.485796 2.876959 18 H 3.378683 2.151054 3.956589 4.090108 3.492369 19 O 3.024014 3.925339 1.392883 2.083855 2.265105 20 O 3.925309 3.024038 2.265117 3.241442 1.392870 21 C 3.858626 3.858650 2.263851 3.210607 2.263837 22 H 3.919961 3.919972 2.943608 3.939392 2.943601 23 H 4.874739 4.874761 3.066781 3.853384 3.066758 6 7 8 9 10 6 H 0.000000 7 H 2.628093 0.000000 8 H 4.475347 4.887130 0.000000 9 C 3.504601 2.214108 3.537647 0.000000 10 H 3.524149 2.486531 4.213346 1.094841 0.000000 11 H 4.443063 2.572650 4.216492 1.097954 1.747607 12 C 4.057645 3.537644 2.214106 1.557696 2.210478 13 H 4.333058 4.213317 2.486536 2.210478 2.367302 14 H 5.086472 4.216516 2.572623 2.182366 2.908634 15 C 3.485764 3.384665 2.140173 2.919632 3.842608 16 H 4.090089 4.272021 2.467614 4.006040 4.923574 17 C 2.893624 2.140172 3.384662 2.516495 3.381578 18 H 3.169771 2.467611 4.272017 3.488869 4.283776 19 O 3.241453 4.619529 3.181129 3.611842 3.419459 20 O 2.083855 3.181118 4.619528 3.077179 2.501499 21 C 3.210615 4.281298 4.281305 3.431713 2.826659 22 H 3.939385 4.364163 4.364179 3.086910 2.344895 23 H 3.853398 5.190829 5.190842 4.500052 3.802624 11 12 13 14 15 11 H 0.000000 12 C 2.182365 0.000000 13 H 2.908649 1.094839 0.000000 14 H 2.283640 1.097953 1.747607 0.000000 15 C 3.483106 2.516501 3.381574 2.986528 0.000000 16 H 4.520305 3.488875 4.283775 3.840675 1.087508 17 C 2.986514 2.919633 3.842590 3.483132 1.406881 18 H 3.840666 4.006043 4.923553 4.520340 2.164146 19 O 4.665865 3.077156 2.501436 4.065334 3.984820 20 O 4.065377 3.611819 3.419399 4.665843 4.371365 21 C 4.427248 3.431690 2.826598 4.427211 4.707254 22 H 3.929318 3.086892 2.344853 3.929285 4.898271 23 H 5.467011 4.500031 3.802569 5.466974 5.721794 16 17 18 19 20 16 H 0.000000 17 C 2.164147 0.000000 18 H 2.488380 1.087509 0.000000 19 O 4.654981 4.371366 5.232767 0.000000 20 O 5.232772 3.984806 4.654957 2.295928 0.000000 21 C 5.546383 4.707247 5.546369 1.424837 1.424840 22 H 5.834633 4.898263 5.834618 2.074615 2.074612 23 H 6.499658 5.721785 6.499639 2.073107 2.073104 21 22 23 21 C 0.000000 22 H 1.099015 0.000000 23 H 1.098173 1.799699 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191397 -1.364030 0.078663 2 6 0 -1.191432 1.364032 0.078643 3 6 0 0.755775 -0.694863 -0.972349 4 1 0 0.500820 -1.342517 -1.793982 5 6 0 0.755795 0.694824 -0.972385 6 1 0 0.500772 1.342466 -1.794002 7 1 0 -1.086932 2.443562 -0.012526 8 1 0 -1.086923 -2.443568 -0.012456 9 6 0 -0.787299 0.778867 1.416209 10 1 0 0.185858 1.183689 1.712456 11 1 0 -1.500940 1.141831 2.167525 12 6 0 -0.787271 -0.778829 1.416222 13 1 0 0.185907 -1.183613 1.712445 14 1 0 -1.500882 -1.141810 2.167557 15 6 0 -2.110334 -0.703457 -0.723077 16 1 0 -2.653323 -1.244218 -1.494707 17 6 0 -2.110331 0.703424 -0.723100 18 1 0 -2.653311 1.244162 -1.494754 19 8 0 1.813165 -1.147961 -0.187013 20 8 0 1.813152 1.147967 -0.187055 21 6 0 2.402150 0.000016 0.417476 22 1 0 2.198640 0.000039 1.497485 23 1 0 3.485836 0.000023 0.239692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116047 1.0147169 0.9502803 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8651137294 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Exo\lb3714_ex2_exo_ts_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -500.506565050 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D+02 8.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.30D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-01 9.57D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-06 1.85D-04. 51 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-09 5.93D-06. 7 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.37D-12 2.53D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.12D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 102.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51124 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44091 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38389 -0.37336 -0.35540 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08358 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12095 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19698 Alpha virt. eigenvalues -- 0.20331 0.22861 0.23590 0.24204 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50602 0.52006 Alpha virt. eigenvalues -- 0.54454 0.54458 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60773 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73551 0.74798 Alpha virt. eigenvalues -- 0.76530 0.78405 0.78729 0.79538 0.81923 Alpha virt. eigenvalues -- 0.83517 0.83625 0.84763 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86784 0.87210 0.87919 0.90079 0.91502 Alpha virt. eigenvalues -- 0.92342 0.94175 0.99477 1.00113 1.01423 Alpha virt. eigenvalues -- 1.01442 1.07571 1.08803 1.09965 1.13571 Alpha virt. eigenvalues -- 1.13781 1.17553 1.19388 1.23494 1.25415 Alpha virt. eigenvalues -- 1.32782 1.33254 1.35518 1.37545 1.37718 Alpha virt. eigenvalues -- 1.39084 1.42797 1.45749 1.46390 1.53864 Alpha virt. eigenvalues -- 1.58276 1.62006 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71891 1.72681 1.75094 1.82024 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86686 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93105 1.93643 1.93851 1.94831 1.94979 Alpha virt. eigenvalues -- 1.97465 2.01521 2.01644 2.04340 2.05465 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09076 2.13135 2.14940 Alpha virt. eigenvalues -- 2.21399 2.25845 2.26458 2.27528 2.29604 Alpha virt. eigenvalues -- 2.30062 2.32923 2.33014 2.35663 2.37027 Alpha virt. eigenvalues -- 2.39161 2.42145 2.43429 2.44435 2.44811 Alpha virt. eigenvalues -- 2.45639 2.48157 2.48246 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54171 2.55561 2.58450 2.59446 2.60119 Alpha virt. eigenvalues -- 2.60715 2.63136 2.63888 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73447 2.75380 2.77409 2.77855 2.81131 Alpha virt. eigenvalues -- 2.82601 2.85034 2.85781 2.89834 2.93317 Alpha virt. eigenvalues -- 2.95613 2.97257 3.04670 3.07409 3.11397 Alpha virt. eigenvalues -- 3.24275 3.24910 3.26567 3.26793 3.27987 Alpha virt. eigenvalues -- 3.32657 3.36976 3.40039 3.43032 3.47482 Alpha virt. eigenvalues -- 3.55594 3.63655 3.75670 4.05929 4.18899 Alpha virt. eigenvalues -- 4.21724 4.35458 4.41708 4.49211 4.52875 Alpha virt. eigenvalues -- 4.57795 4.65497 4.82764 5.03832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.971113 -0.023910 0.112291 -0.018276 -0.007048 0.001023 2 C -0.023910 4.971107 -0.007047 0.001023 0.112281 -0.018273 3 C 0.112291 -0.007047 4.864828 0.393092 0.487562 -0.041982 4 H -0.018276 0.001023 0.393092 0.570506 -0.041982 -0.000317 5 C -0.007048 0.112281 0.487562 -0.041982 4.864811 0.393093 6 H 0.001023 -0.018273 -0.041982 -0.000317 0.393093 0.570500 7 H 0.000126 0.372416 0.001179 -0.000035 -0.008885 -0.000749 8 H 0.372415 0.000126 -0.008886 -0.000749 0.001179 -0.000035 9 C -0.034997 0.372362 -0.014402 0.000296 -0.004404 0.000394 10 H 0.001531 -0.033729 0.000517 -0.000050 -0.010786 0.000552 11 H 0.002437 -0.039895 0.000382 0.000004 0.001980 -0.000067 12 C 0.372359 -0.034996 -0.004407 0.000394 -0.014403 0.000296 13 H -0.033732 0.001531 -0.010787 0.000553 0.000517 -0.000050 14 H -0.039892 0.002437 0.001980 -0.000067 0.000382 0.000004 15 C 0.546167 -0.048945 -0.017745 -0.004305 -0.022321 0.002088 16 H -0.050185 0.005961 0.000521 0.000358 -0.000046 0.000019 17 C -0.048942 0.546178 -0.022320 0.002088 -0.017738 -0.004305 18 H 0.005961 -0.050185 -0.000046 0.000019 0.000521 0.000358 19 O -0.010666 -0.000381 0.227810 -0.035464 -0.039771 0.002530 20 O -0.000381 -0.010667 -0.039772 0.002530 0.227817 -0.035463 21 C 0.000223 0.000223 -0.056680 0.005403 -0.056680 0.005403 22 H 0.000702 0.000702 0.004750 -0.000396 0.004751 -0.000396 23 H -0.000072 -0.000072 0.003812 0.000072 0.003812 0.000072 7 8 9 10 11 12 1 C 0.000126 0.372415 -0.034997 0.001531 0.002437 0.372359 2 C 0.372416 0.000126 0.372362 -0.033729 -0.039895 -0.034996 3 C 0.001179 -0.008886 -0.014402 0.000517 0.000382 -0.004407 4 H -0.000035 -0.000749 0.000296 -0.000050 0.000004 0.000394 5 C -0.008885 0.001179 -0.004404 -0.010786 0.001980 -0.014403 6 H -0.000749 -0.000035 0.000394 0.000552 -0.000067 0.000296 7 H 0.644883 -0.000005 -0.049689 -0.001263 -0.000942 0.005246 8 H -0.000005 0.644884 0.005246 -0.000161 -0.000120 -0.049689 9 C -0.049689 0.005246 4.950578 0.362159 0.385658 0.338141 10 H -0.001263 -0.000161 0.362159 0.642326 -0.042528 -0.028221 11 H -0.000942 -0.000120 0.385658 -0.042528 0.636239 -0.033941 12 C 0.005246 -0.049689 0.338141 -0.028221 -0.033941 4.950584 13 H -0.000161 -0.001262 -0.028221 -0.013679 0.004604 0.362159 14 H -0.000120 -0.000942 -0.033940 0.004604 -0.014117 0.385656 15 C 0.007435 -0.041026 -0.029566 0.001088 0.001736 -0.028126 16 H -0.000152 -0.008626 -0.000095 0.000018 -0.000001 0.005509 17 C -0.041026 0.007435 -0.028128 0.003712 -0.006030 -0.029567 18 H -0.008626 -0.000152 0.005509 -0.000209 -0.000043 -0.000095 19 O -0.000013 0.000538 0.000395 0.000136 -0.000028 -0.005146 20 O 0.000538 -0.000013 -0.005145 0.013109 0.000032 0.000395 21 C -0.000030 -0.000030 -0.000351 -0.000768 -0.000020 -0.000351 22 H 0.000012 0.000012 0.000442 -0.002380 0.000089 0.000442 23 H 0.000000 0.000000 0.000060 0.000254 -0.000002 0.000060 13 14 15 16 17 18 1 C -0.033732 -0.039892 0.546167 -0.050185 -0.048942 0.005961 2 C 0.001531 0.002437 -0.048945 0.005961 0.546178 -0.050185 3 C -0.010787 0.001980 -0.017745 0.000521 -0.022320 -0.000046 4 H 0.000553 -0.000067 -0.004305 0.000358 0.002088 0.000019 5 C 0.000517 0.000382 -0.022321 -0.000046 -0.017738 0.000521 6 H -0.000050 0.000004 0.002088 0.000019 -0.004305 0.000358 7 H -0.000161 -0.000120 0.007435 -0.000152 -0.041026 -0.008626 8 H -0.001262 -0.000942 -0.041026 -0.008626 0.007435 -0.000152 9 C -0.028221 -0.033940 -0.029566 -0.000095 -0.028128 0.005509 10 H -0.013679 0.004604 0.001088 0.000018 0.003712 -0.000209 11 H 0.004604 -0.014117 0.001736 -0.000001 -0.006030 -0.000043 12 C 0.362159 0.385656 -0.028126 0.005509 -0.029567 -0.000095 13 H 0.642326 -0.042528 0.003712 -0.000209 0.001088 0.000018 14 H -0.042528 0.636239 -0.006030 -0.000043 0.001736 -0.000001 15 C 0.003712 -0.006030 4.861653 0.376961 0.511648 -0.050026 16 H -0.000209 -0.000043 0.376961 0.655786 -0.050025 -0.007978 17 C 0.001088 0.001736 0.511648 -0.050025 4.861632 0.376961 18 H 0.000018 -0.000001 -0.050026 -0.007978 0.376961 0.655787 19 O 0.013111 0.000032 0.000583 -0.000015 0.000486 0.000001 20 O 0.000136 -0.000028 0.000486 0.000001 0.000583 -0.000015 21 C -0.000768 -0.000020 -0.000122 0.000000 -0.000122 0.000000 22 H -0.002380 0.000089 -0.000063 0.000000 -0.000063 0.000000 23 H 0.000254 -0.000002 0.000006 0.000000 0.000006 0.000000 19 20 21 22 23 1 C -0.010666 -0.000381 0.000223 0.000702 -0.000072 2 C -0.000381 -0.010667 0.000223 0.000702 -0.000072 3 C 0.227810 -0.039772 -0.056680 0.004750 0.003812 4 H -0.035464 0.002530 0.005403 -0.000396 0.000072 5 C -0.039771 0.227817 -0.056680 0.004751 0.003812 6 H 0.002530 -0.035463 0.005403 -0.000396 0.000072 7 H -0.000013 0.000538 -0.000030 0.000012 0.000000 8 H 0.000538 -0.000013 -0.000030 0.000012 0.000000 9 C 0.000395 -0.005145 -0.000351 0.000442 0.000060 10 H 0.000136 0.013109 -0.000768 -0.002380 0.000254 11 H -0.000028 0.000032 -0.000020 0.000089 -0.000002 12 C -0.005146 0.000395 -0.000351 0.000442 0.000060 13 H 0.013111 0.000136 -0.000768 -0.002380 0.000254 14 H 0.000032 -0.000028 -0.000020 0.000089 -0.000002 15 C 0.000583 0.000486 -0.000122 -0.000063 0.000006 16 H -0.000015 0.000001 0.000000 0.000000 0.000000 17 C 0.000486 0.000583 -0.000122 -0.000063 0.000006 18 H 0.000001 -0.000015 0.000000 0.000000 0.000000 19 O 8.207635 -0.042330 0.255534 -0.050679 -0.035064 20 O -0.042330 8.207626 0.255529 -0.050679 -0.035064 21 C 0.255534 0.255529 4.546170 0.371232 0.376635 22 H -0.050679 -0.050679 0.371232 0.698669 -0.074250 23 H -0.035064 -0.035064 0.376635 -0.074250 0.650531 Mulliken charges: 1 1 C -0.118246 2 C -0.118247 3 C 0.125349 4 H 0.125304 5 C 0.125359 6 H 0.125306 7 H 0.079861 8 H 0.079861 9 C -0.192304 10 H 0.103767 11 H 0.104573 12 C -0.192301 13 H 0.103768 14 H 0.104571 15 C -0.065288 16 H 0.072239 17 C -0.065286 18 H 0.072239 19 O -0.489235 20 O -0.489228 21 C 0.299592 22 H 0.099395 23 H 0.108953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038385 2 C -0.038386 3 C 0.250653 5 C 0.250665 9 C 0.016036 12 C 0.016038 15 C 0.006950 17 C 0.006953 19 O -0.489235 20 O -0.489228 21 C 0.507940 APT charges: 1 1 C 0.121129 2 C 0.121102 3 C 0.343615 4 H 0.009951 5 C 0.343649 6 H 0.009957 7 H -0.025329 8 H -0.025330 9 C 0.066262 10 H -0.019695 11 H -0.040480 12 C 0.066259 13 H -0.019693 14 H -0.040478 15 C -0.101157 16 H 0.003832 17 C -0.101119 18 H 0.003829 19 O -0.676987 20 O -0.677008 21 C 0.781686 22 H -0.067911 23 H -0.076085 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095799 2 C 0.095773 3 C 0.353566 5 C 0.353606 9 C 0.006087 12 C 0.006088 15 C -0.097325 17 C -0.097290 19 O -0.676987 20 O -0.677008 21 C 0.637691 Electronic spatial extent (au): = 1460.8521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3014 Y= 0.0001 Z= -0.2278 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0160 YY= -66.3015 ZZ= -61.1333 XY= 0.0002 XZ= 2.5790 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5324 YY= -1.8179 ZZ= 3.3503 XY= 0.0002 XZ= 2.5790 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3750 YYY= -0.0001 ZZZ= -4.4614 XYY= -4.5793 XXY= 0.0004 XXZ= 2.4191 XZZ= 4.3620 YZZ= 0.0002 YYZ= -4.5692 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.8119 YYYY= -454.4634 ZZZZ= -400.8196 XXXY= 0.0015 XXXZ= 25.0743 YYYX= 0.0005 YYYZ= -0.0002 ZZZX= -1.5717 ZZZY= -0.0005 XXYY= -270.1186 XXZZ= -230.5284 YYZZ= -137.1145 XXYZ= 0.0005 YYXZ= 2.4998 ZZXY= -0.0001 N-N= 6.508651137294D+02 E-N=-2.466744498783D+03 KE= 4.958815939424D+02 Exact polarizability: 122.002 0.001 97.332 6.359 0.000 86.882 Approx polarizability: 206.156 0.002 182.115 7.887 0.000 129.079 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 --- -530.8341 -6.5751 -0.0009 -0.0006 -0.0002 1.3151 Low frequencies --- 12.5950 99.4640 123.1247 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6882099 4.9888828 9.1153741 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 -- -530.8341 99.4593 123.1214 Red. masses -- 6.9482 4.2786 2.4444 Frc consts -- 1.1536 0.0249 0.0218 IR Inten -- 0.4247 0.0079 10.1762 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 2 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 3 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 4 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 5 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 6 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 7 1 0.15 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 8 1 0.15 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 9 6 0.00 0.00 0.02 -0.08 0.15 -0.02 -0.02 0.00 0.04 10 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.07 11 1 -0.11 0.02 -0.10 -0.07 0.10 0.01 -0.05 -0.01 0.02 12 6 0.00 0.00 0.02 0.08 0.15 0.02 -0.02 0.00 0.04 13 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.07 14 1 -0.11 -0.02 -0.10 0.07 0.10 -0.01 -0.05 0.01 0.02 15 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 16 1 -0.16 0.00 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 17 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 18 1 -0.16 0.00 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 19 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 20 8 -0.03 -0.02 -0.03 0.03 -0.08 0.16 0.09 -0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 23 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.6635 174.5298 202.7959 Red. masses -- 4.5342 4.1121 1.8504 Frc consts -- 0.0492 0.0738 0.0448 IR Inten -- 0.0177 0.5895 0.0374 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 2 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 3 6 -0.06 -0.07 0.09 0.02 0.01 -0.09 0.01 0.02 0.00 4 1 0.09 -0.09 0.05 0.09 -0.01 -0.10 0.00 0.03 -0.01 5 6 0.06 -0.07 -0.09 0.02 -0.01 -0.09 -0.01 0.02 0.00 6 1 -0.09 -0.09 -0.05 0.09 0.01 -0.10 0.00 0.03 0.01 7 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 8 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 9 6 0.03 -0.01 0.05 0.22 0.00 -0.11 0.16 0.01 -0.05 10 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 11 1 0.20 -0.04 0.23 0.31 -0.01 -0.02 0.42 0.21 0.10 12 6 -0.03 -0.01 -0.05 0.22 0.00 -0.11 -0.16 0.01 0.05 13 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 14 1 -0.20 -0.04 -0.23 0.31 0.01 -0.02 -0.42 0.21 -0.10 15 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 16 1 0.16 0.05 -0.15 -0.16 0.00 0.13 0.06 -0.03 -0.06 17 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 18 1 -0.16 0.05 0.15 -0.16 0.00 0.13 -0.06 -0.03 0.06 19 8 -0.08 -0.02 0.18 -0.12 0.00 0.10 0.04 0.01 -0.05 20 8 0.08 -0.02 -0.18 -0.12 0.00 0.10 -0.04 0.01 0.05 21 6 0.00 0.02 0.00 -0.18 0.00 0.15 0.00 0.00 0.00 22 1 0.00 0.21 0.00 -0.28 0.00 0.13 0.00 -0.05 0.00 23 1 0.00 -0.06 0.00 -0.16 0.00 0.25 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 245.0969 279.5344 370.5879 Red. masses -- 6.9592 4.5365 3.0120 Frc consts -- 0.2463 0.2089 0.2437 IR Inten -- 0.3912 0.2728 0.6262 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 -0.08 0.05 -0.01 0.10 -0.12 -0.01 0.04 2 6 -0.05 0.10 0.08 0.05 0.01 0.10 -0.12 0.01 0.04 3 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 -0.11 0.00 0.16 4 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 -0.18 0.01 0.17 5 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 -0.11 0.00 0.16 6 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 -0.18 -0.01 0.17 7 1 0.01 0.09 0.06 0.08 0.01 0.12 -0.20 0.03 0.08 8 1 -0.01 0.09 -0.06 0.08 -0.01 0.12 -0.20 -0.03 0.08 9 6 -0.04 0.07 0.05 0.00 0.00 0.11 0.13 0.00 -0.04 10 1 -0.05 0.10 0.05 0.00 0.00 0.14 0.19 0.01 -0.28 11 1 -0.05 0.01 0.07 -0.02 0.01 0.09 0.32 0.00 0.15 12 6 0.04 0.07 -0.05 0.00 0.00 0.11 0.13 0.00 -0.04 13 1 0.05 0.10 -0.05 0.00 0.00 0.14 0.19 -0.01 -0.28 14 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 0.32 0.00 0.15 15 6 0.02 0.12 -0.04 0.25 0.00 -0.08 0.04 0.00 -0.12 16 1 0.02 0.14 -0.05 0.46 0.00 -0.23 0.14 -0.02 -0.18 17 6 -0.02 0.12 0.04 0.25 0.00 -0.08 0.04 0.00 -0.12 18 1 -0.02 0.14 0.05 0.46 0.00 -0.23 0.14 0.02 -0.18 19 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 0.03 0.01 -0.03 20 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 0.03 -0.01 -0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 -0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 -0.13 0.01 0.00 0.07 10 11 12 A A A Frequencies -- 508.0382 539.5040 593.4925 Red. masses -- 4.7299 3.9856 3.8642 Frc consts -- 0.7193 0.6835 0.8019 IR Inten -- 6.1517 0.9444 0.0247 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 -0.01 0.02 0.03 0.14 0.10 0.03 0.01 2 6 -0.11 0.05 0.01 -0.02 0.03 -0.14 -0.10 0.03 -0.01 3 6 -0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 -0.18 4 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 5 6 0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 6 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 7 1 0.03 0.03 0.06 0.01 0.05 0.10 0.05 0.02 0.02 8 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 9 6 -0.02 -0.12 -0.05 -0.03 -0.14 -0.16 -0.01 -0.06 -0.04 10 1 0.01 -0.11 -0.18 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 11 1 0.10 -0.11 0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 12 6 0.02 -0.12 0.05 0.03 -0.14 0.16 0.01 -0.06 0.04 13 1 -0.01 -0.11 0.18 0.08 -0.09 0.12 -0.05 -0.08 0.25 14 1 -0.10 -0.11 -0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 15 6 -0.13 0.05 0.20 0.21 0.14 0.00 -0.03 0.06 0.16 16 1 -0.30 -0.03 0.37 0.46 0.05 -0.11 -0.17 -0.04 0.33 17 6 0.13 0.05 -0.20 -0.21 0.14 0.00 0.03 0.06 -0.16 18 1 0.30 -0.03 -0.37 -0.46 0.05 0.11 0.17 -0.04 -0.33 19 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 20 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 23 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.1487 707.7678 745.3468 Red. masses -- 5.3914 1.2407 5.5101 Frc consts -- 1.1251 0.3662 1.8036 IR Inten -- 0.8536 29.5976 2.0123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.31 0.02 0.02 0.05 -0.01 -0.01 -0.01 0.00 2 6 -0.02 -0.31 0.02 0.02 -0.05 -0.01 -0.01 0.01 0.00 3 6 0.05 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.08 4 1 0.21 0.00 -0.15 -0.27 -0.06 0.20 0.13 -0.22 0.04 5 6 0.05 0.02 -0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.08 6 1 0.21 0.00 -0.15 -0.27 0.06 0.20 0.13 0.22 0.04 7 1 -0.05 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.03 -0.13 8 1 -0.05 0.30 0.09 0.39 0.11 -0.24 0.20 0.03 -0.13 9 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 10 1 0.09 0.04 -0.04 0.00 0.02 -0.01 0.03 -0.04 -0.08 11 1 0.14 0.12 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 12 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 13 1 0.09 -0.04 -0.04 0.00 -0.02 -0.01 0.03 0.04 -0.08 14 1 0.14 -0.12 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 15 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 16 1 -0.03 -0.21 -0.07 0.31 0.03 -0.24 0.28 0.07 -0.23 17 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 18 1 -0.03 0.21 -0.07 0.31 -0.03 -0.24 0.28 -0.07 -0.23 19 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.35 0.00 20 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.35 0.00 21 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.12 0.00 0.12 22 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 23 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 16 17 18 A A A Frequencies -- 779.3073 811.9162 832.3464 Red. masses -- 1.2026 1.8209 1.4498 Frc consts -- 0.4303 0.7072 0.5918 IR Inten -- 9.2639 0.0098 19.5235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 2 6 -0.02 0.05 0.00 0.02 0.06 -0.01 -0.02 -0.02 0.01 3 6 -0.01 -0.02 0.01 0.08 0.08 0.02 0.08 0.05 0.04 4 1 0.36 0.21 -0.31 -0.19 -0.06 0.23 -0.36 -0.21 0.41 5 6 -0.01 0.02 0.01 -0.08 0.08 -0.02 -0.08 0.05 -0.04 6 1 0.36 -0.21 -0.31 0.19 -0.06 -0.23 0.36 -0.21 -0.41 7 1 0.07 0.03 -0.08 -0.47 0.14 0.25 0.18 -0.05 -0.11 8 1 0.07 -0.03 -0.08 0.47 0.14 -0.25 -0.18 -0.05 0.11 9 6 -0.03 0.03 0.02 0.03 -0.02 -0.02 -0.02 0.01 0.06 10 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.01 -0.06 11 1 0.16 0.12 0.15 -0.06 -0.03 -0.10 0.07 -0.01 0.16 12 6 -0.03 -0.03 0.02 -0.03 -0.02 0.02 0.02 0.01 -0.06 13 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 -0.01 0.06 14 1 0.16 -0.12 0.15 0.06 -0.03 0.10 -0.07 -0.01 -0.16 15 6 -0.03 0.00 0.03 -0.09 -0.04 0.02 0.06 0.01 0.00 16 1 0.22 0.09 -0.22 0.13 0.00 -0.16 -0.14 -0.04 0.18 17 6 -0.03 0.00 0.03 0.09 -0.04 -0.02 -0.06 0.01 0.00 18 1 0.22 -0.09 -0.22 -0.13 0.00 0.16 0.14 -0.04 -0.18 19 8 0.01 -0.04 0.00 0.04 -0.05 0.03 -0.01 -0.01 -0.01 20 8 0.01 0.04 0.00 -0.04 -0.05 -0.03 0.01 -0.01 0.01 21 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.02 0.00 22 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 23 1 0.00 0.00 0.01 0.00 0.02 0.00 0.00 -0.08 0.00 19 20 21 A A A Frequencies -- 837.2253 851.7612 874.7465 Red. masses -- 2.0573 1.5302 3.3627 Frc consts -- 0.8497 0.6541 1.5160 IR Inten -- 0.0189 0.2198 18.2295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.04 0.02 -0.06 -0.06 0.00 -0.04 -0.01 2 6 -0.03 0.07 -0.04 0.02 0.06 -0.06 0.00 -0.04 0.01 3 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.18 0.08 4 1 0.06 0.05 -0.06 -0.19 -0.12 0.17 0.34 0.38 -0.18 5 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.18 -0.08 6 1 0.06 -0.05 -0.06 -0.19 0.12 0.17 -0.34 0.38 0.18 7 1 -0.02 0.06 -0.21 0.13 0.04 -0.20 0.23 -0.07 -0.10 8 1 -0.02 -0.06 -0.21 0.13 -0.04 -0.20 -0.23 -0.07 0.10 9 6 0.11 0.13 0.09 -0.04 0.07 0.09 -0.02 0.01 -0.01 10 1 -0.09 0.41 0.35 0.13 -0.15 -0.15 -0.01 0.04 -0.06 11 1 -0.22 -0.18 -0.07 0.21 0.31 0.21 0.01 0.03 0.01 12 6 0.11 -0.13 0.09 -0.04 -0.07 0.09 0.02 0.01 0.01 13 1 -0.09 -0.41 0.35 0.13 0.15 -0.15 0.01 0.04 0.06 14 1 -0.22 0.18 -0.07 0.21 -0.31 0.21 -0.01 0.03 -0.01 15 6 -0.05 -0.01 -0.04 0.01 -0.01 -0.04 0.04 0.02 -0.03 16 1 0.00 0.02 -0.11 -0.27 0.01 0.14 -0.14 0.01 0.11 17 6 -0.05 0.01 -0.04 0.01 0.01 -0.04 -0.04 0.02 0.03 18 1 0.00 -0.02 -0.11 -0.27 -0.01 0.14 0.14 0.01 -0.11 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 23 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 921.8756 946.4686 959.9863 Red. masses -- 2.2158 3.2341 1.2930 Frc consts -- 1.1095 1.7069 0.7021 IR Inten -- 0.4034 51.3112 1.5202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.04 -0.01 0.06 2 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.04 0.01 0.06 3 6 -0.03 0.00 -0.01 -0.04 0.02 -0.03 0.00 0.03 0.03 4 1 0.01 0.10 -0.11 -0.40 0.21 -0.07 0.12 0.20 -0.15 5 6 0.03 0.00 0.01 0.04 0.02 0.03 0.00 -0.03 0.03 6 1 -0.01 0.10 0.11 0.40 0.21 0.07 0.12 -0.20 -0.15 7 1 0.05 0.11 -0.25 -0.04 -0.03 0.07 0.50 -0.07 -0.16 8 1 -0.05 0.11 0.25 0.04 -0.03 -0.07 0.50 0.07 -0.16 9 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 10 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 11 1 0.05 -0.20 0.21 0.00 0.06 -0.05 -0.01 -0.15 0.02 12 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 13 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 14 1 -0.05 -0.20 -0.21 0.00 0.06 0.05 -0.01 0.15 0.02 15 6 0.04 -0.04 0.04 0.01 0.01 -0.03 0.03 -0.03 -0.04 16 1 0.21 -0.24 0.07 -0.20 0.04 0.10 -0.25 -0.10 0.20 17 6 -0.04 -0.04 -0.04 -0.01 0.01 0.03 0.03 0.03 -0.04 18 1 -0.21 -0.24 -0.07 0.20 0.04 -0.10 -0.24 0.10 0.20 19 8 0.01 -0.03 0.01 -0.02 -0.17 -0.03 -0.01 0.02 -0.01 20 8 -0.01 -0.03 -0.01 0.02 -0.17 0.03 -0.01 -0.02 -0.01 21 6 0.00 0.05 0.00 0.00 0.33 0.00 -0.01 0.00 -0.01 22 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 23 1 0.00 0.12 0.00 0.00 0.48 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 961.9284 1005.3501 1010.8864 Red. masses -- 1.7947 5.3328 1.7146 Frc consts -- 0.9784 3.1757 1.0323 IR Inten -- 10.6084 19.1947 7.5939 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.01 0.02 0.03 -0.04 -0.05 -0.09 0.04 2 6 -0.01 -0.10 0.01 0.02 -0.03 -0.04 0.05 -0.09 -0.04 3 6 -0.01 0.01 0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 4 1 -0.06 0.04 0.00 0.15 0.25 0.08 0.08 0.01 -0.05 5 6 0.01 0.01 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 6 1 0.06 0.04 0.00 0.15 -0.25 0.08 -0.08 0.01 0.05 7 1 0.11 -0.11 0.02 -0.24 0.00 0.02 -0.48 0.00 0.33 8 1 -0.11 -0.11 -0.02 -0.24 0.00 0.02 0.48 0.00 -0.33 9 6 -0.02 0.04 0.07 -0.01 0.02 0.00 0.02 0.03 0.08 10 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 11 1 0.06 0.07 0.13 0.04 0.12 0.00 0.01 0.05 0.06 12 6 0.02 0.04 -0.07 -0.01 -0.02 0.00 -0.02 0.03 -0.08 13 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 14 1 -0.06 0.07 -0.13 0.04 -0.12 0.00 -0.01 0.05 -0.06 15 6 -0.03 0.04 0.12 0.00 0.01 0.03 0.08 0.06 0.05 16 1 0.52 0.13 -0.33 0.09 0.01 -0.03 -0.16 -0.03 0.28 17 6 0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 18 1 -0.52 0.13 0.33 0.09 -0.01 -0.03 0.16 -0.03 -0.28 19 8 0.00 -0.02 0.00 -0.05 0.16 -0.02 0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 -0.26 0.00 0.00 0.00 23 1 0.00 0.05 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 1019.5493 1046.9814 1067.8769 Red. masses -- 2.7414 2.0066 2.0183 Frc consts -- 1.6790 1.2959 1.3560 IR Inten -- 5.2796 5.5854 94.0545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 0.03 0.07 -0.04 -0.05 -0.03 0.00 0.04 2 6 -0.05 -0.13 0.03 -0.07 -0.04 0.05 -0.03 0.00 0.04 3 6 -0.01 0.03 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 4 1 0.00 0.13 -0.09 0.05 0.00 0.03 0.29 -0.50 0.16 5 6 -0.01 -0.03 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 6 1 0.00 -0.13 -0.09 -0.05 0.00 -0.03 0.29 0.50 0.16 7 1 -0.14 -0.16 -0.32 0.13 -0.07 -0.06 0.14 -0.03 -0.08 8 1 -0.14 0.16 -0.32 -0.13 -0.07 0.06 0.14 0.03 -0.08 9 6 -0.03 0.15 -0.06 0.17 0.02 -0.01 -0.01 0.02 -0.02 10 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.07 11 1 -0.04 0.17 -0.07 -0.26 -0.05 -0.37 0.00 -0.12 0.05 12 6 -0.03 -0.15 -0.06 -0.17 0.02 0.01 -0.01 -0.02 -0.02 13 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.07 14 1 -0.04 -0.17 -0.07 0.26 -0.05 0.37 0.00 0.12 0.05 15 6 0.11 0.10 0.06 0.03 0.02 0.06 0.01 0.03 0.00 16 1 -0.03 0.06 0.21 0.01 0.01 0.08 -0.06 0.08 0.02 17 6 0.11 -0.10 0.06 -0.03 0.02 -0.06 0.01 -0.03 0.00 18 1 -0.03 -0.06 0.21 -0.01 0.01 -0.08 -0.05 -0.08 0.02 19 8 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.00 0.06 20 8 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.07 0.00 0.06 21 6 0.04 0.00 0.03 0.00 0.01 0.00 -0.12 0.00 -0.13 22 1 0.02 0.00 0.03 0.00 -0.05 0.00 -0.09 0.00 -0.11 23 1 0.04 0.00 0.04 0.00 -0.02 0.00 -0.12 0.00 -0.11 31 32 33 A A A Frequencies -- 1092.6390 1107.5012 1152.1166 Red. masses -- 3.2119 1.6988 1.4847 Frc consts -- 2.2593 1.2276 1.1611 IR Inten -- 0.6376 0.6557 6.7058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.04 0.01 -0.06 0.00 0.00 0.00 2 6 0.02 0.01 -0.02 -0.04 -0.01 -0.06 0.00 0.00 0.00 3 6 0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 -0.01 4 1 0.58 0.11 -0.04 -0.03 0.03 0.00 -0.02 0.00 -0.01 5 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 -0.01 6 1 -0.58 0.11 0.04 -0.03 -0.03 0.00 -0.02 0.00 -0.01 7 1 -0.04 0.02 0.01 -0.11 -0.03 -0.31 -0.02 0.00 -0.02 8 1 0.04 0.02 -0.01 -0.11 0.03 -0.31 -0.02 0.00 -0.02 9 6 -0.03 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 10 1 0.01 -0.04 -0.08 0.01 -0.15 0.11 0.01 -0.03 0.02 11 1 0.04 0.01 0.07 0.03 -0.25 0.12 -0.01 0.03 -0.02 12 6 0.03 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 13 1 -0.01 -0.04 0.08 0.01 0.15 0.11 0.01 0.03 0.02 14 1 -0.04 0.01 -0.07 0.03 0.25 0.12 -0.01 -0.03 -0.02 15 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 16 1 0.01 -0.01 -0.02 -0.14 0.46 -0.10 0.01 -0.02 0.01 17 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 18 1 -0.01 -0.01 0.02 -0.14 -0.46 -0.10 0.01 0.02 0.01 19 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 0.05 20 8 0.10 -0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 0.05 21 6 0.00 0.12 0.00 0.01 0.00 0.01 0.12 0.00 -0.14 22 1 0.00 -0.20 0.00 0.01 0.00 0.01 -0.61 0.00 -0.28 23 1 0.00 -0.17 0.00 0.01 0.00 0.01 0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1178.5424 1179.0384 1201.7653 Red. masses -- 1.1272 1.1699 1.0529 Frc consts -- 0.9225 0.9582 0.8959 IR Inten -- 41.2173 0.0031 0.0214 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.04 -0.04 0.05 0.00 0.00 0.00 2 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 0.00 0.00 0.00 3 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.01 -0.02 0.04 0.00 0.00 0.00 0.02 -0.03 0.02 5 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 -0.01 0.02 0.04 0.00 0.00 -0.01 -0.02 -0.03 -0.02 7 1 0.18 0.02 0.37 -0.30 -0.05 -0.46 0.01 0.00 0.02 8 1 0.18 -0.02 0.37 0.29 -0.05 0.45 -0.01 0.00 -0.02 9 6 -0.01 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 1 -0.06 0.29 -0.19 0.01 -0.06 0.04 0.00 -0.01 0.00 11 1 0.02 -0.03 0.05 0.01 -0.10 0.05 0.00 0.01 0.00 12 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.06 -0.29 -0.19 -0.01 -0.06 -0.04 0.00 -0.01 0.00 14 1 0.02 0.02 0.05 -0.01 -0.11 -0.05 0.00 0.01 0.00 15 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 0.00 0.00 16 1 -0.17 0.38 -0.15 -0.16 0.36 -0.14 0.00 -0.01 0.00 17 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 18 1 -0.17 -0.37 -0.15 0.17 0.36 0.15 0.00 -0.01 0.00 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.02 0.01 0.02 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.02 0.01 -0.02 21 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 22 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.71 0.00 23 1 0.04 0.00 0.05 0.00 0.02 0.00 0.00 0.70 0.00 37 38 39 A A A Frequencies -- 1201.9725 1228.2922 1289.4784 Red. masses -- 1.7794 1.2337 1.0925 Frc consts -- 1.5147 1.0966 1.0703 IR Inten -- 201.3836 36.8822 3.1103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 2 6 -0.02 -0.01 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 3 6 -0.06 0.05 -0.05 0.01 -0.02 0.03 0.00 0.00 -0.01 4 1 -0.28 0.29 -0.17 0.24 -0.18 0.09 0.02 -0.03 0.01 5 6 -0.06 -0.05 -0.05 0.01 0.02 0.03 0.00 0.00 0.01 6 1 -0.28 -0.29 -0.17 0.24 0.18 0.09 -0.02 -0.03 -0.01 7 1 0.10 -0.01 0.16 0.10 -0.02 0.01 -0.01 -0.01 -0.05 8 1 0.10 0.01 0.16 0.10 0.02 0.01 0.01 -0.01 0.05 9 6 0.02 0.00 0.01 0.04 0.00 0.00 -0.05 -0.01 0.03 10 1 0.03 -0.05 0.05 0.06 -0.21 0.20 0.07 -0.40 0.13 11 1 -0.08 0.31 -0.24 -0.10 0.39 -0.32 -0.04 0.51 -0.21 12 6 0.02 0.00 0.01 0.04 0.00 0.00 0.05 -0.01 -0.03 13 1 0.03 0.05 0.05 0.06 0.21 0.20 -0.07 -0.40 -0.13 14 1 -0.08 -0.31 -0.24 -0.10 -0.39 -0.32 0.04 0.51 0.21 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 16 1 -0.10 0.23 -0.09 -0.05 0.13 -0.04 -0.02 0.02 0.00 17 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 18 1 -0.10 -0.23 -0.09 -0.05 -0.13 -0.04 0.02 0.02 0.00 19 8 0.09 0.02 0.08 -0.04 -0.01 -0.04 0.00 0.00 0.00 20 8 0.09 -0.02 0.08 -0.04 0.01 -0.04 0.00 0.00 0.00 21 6 -0.09 0.00 -0.06 0.03 0.00 0.03 0.00 0.00 0.00 22 1 0.03 0.00 -0.02 0.02 0.00 0.02 0.00 0.02 0.00 23 1 -0.08 0.00 -0.09 0.03 0.00 0.03 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1302.8906 1310.9621 1360.9058 Red. masses -- 1.2653 1.9382 1.3196 Frc consts -- 1.2655 1.9626 1.4399 IR Inten -- 0.0062 5.1669 0.8514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.02 0.10 -0.02 0.01 -0.03 2 6 0.00 0.00 0.00 0.04 -0.02 0.10 0.02 0.01 0.03 3 6 0.06 -0.06 0.05 0.02 -0.02 -0.01 0.00 0.00 0.00 4 1 -0.38 0.47 -0.23 -0.15 0.08 -0.04 0.00 0.00 0.00 5 6 -0.06 -0.06 -0.05 0.02 0.02 -0.01 0.00 0.00 0.00 6 1 0.38 0.47 0.23 -0.15 -0.08 -0.04 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.02 -0.02 0.03 -0.16 0.01 -0.27 8 1 0.00 0.00 0.00 -0.02 0.02 0.03 0.16 0.01 0.27 9 6 0.00 0.00 0.00 -0.01 0.12 -0.08 0.02 -0.08 0.07 10 1 0.01 -0.02 0.00 0.09 -0.42 0.34 -0.06 0.37 -0.28 11 1 -0.01 0.03 -0.02 0.08 -0.22 0.17 -0.08 0.24 -0.18 12 6 0.00 0.00 0.00 -0.01 -0.12 -0.08 -0.02 -0.08 -0.07 13 1 -0.01 -0.02 0.00 0.09 0.42 0.34 0.06 0.37 0.28 14 1 0.01 0.03 0.02 0.08 0.22 0.17 0.08 0.24 0.18 15 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.02 0.03 -0.02 16 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.10 -0.23 0.08 17 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.03 0.02 18 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.10 -0.23 -0.08 19 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1394.7329 1447.7598 1456.6669 Red. masses -- 1.5802 2.5165 1.3340 Frc consts -- 1.8111 3.1077 1.6677 IR Inten -- 2.6607 75.9254 3.7973 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.09 -0.03 0.05 -0.09 0.00 0.00 0.00 2 6 -0.04 0.04 -0.09 -0.03 -0.05 -0.09 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.06 0.20 -0.01 0.04 -0.03 0.03 4 1 0.01 0.00 -0.01 0.37 -0.15 0.16 -0.10 0.14 -0.05 5 6 0.00 0.00 0.00 -0.06 -0.20 -0.01 -0.04 -0.03 -0.03 6 1 -0.01 0.00 0.01 0.37 0.15 0.16 0.10 0.14 0.05 7 1 0.21 0.05 0.30 0.07 -0.03 0.31 -0.01 0.00 0.00 8 1 -0.21 0.05 -0.30 0.07 0.03 0.31 0.01 0.00 0.00 9 6 0.03 -0.04 0.09 0.00 0.07 0.00 0.00 0.01 0.00 10 1 0.00 0.22 -0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 11 1 -0.07 0.14 -0.10 0.02 -0.24 0.17 -0.02 -0.02 -0.01 12 6 -0.03 -0.04 -0.09 0.00 -0.07 0.00 0.00 0.01 0.00 13 1 0.00 0.22 0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 14 1 0.07 0.14 0.10 0.02 0.24 0.17 0.03 -0.02 0.01 15 6 0.01 -0.06 0.00 0.04 -0.06 0.03 0.00 0.00 0.00 16 1 -0.20 0.39 -0.16 -0.03 0.05 0.01 0.00 -0.01 0.01 17 6 -0.01 -0.06 0.00 0.04 0.06 0.03 0.00 0.00 0.00 18 1 0.20 0.39 0.16 -0.03 -0.05 0.01 0.00 -0.01 -0.01 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 20 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 21 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 22 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.70 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 46 47 48 A A A Frequencies -- 1475.1592 1503.8994 1524.8224 Red. masses -- 1.9646 1.0957 1.1682 Frc consts -- 2.5188 1.4602 1.6004 IR Inten -- 21.4416 1.2701 5.8949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.11 0.01 -0.01 0.00 0.01 -0.01 0.01 2 6 -0.09 0.00 -0.11 -0.01 -0.01 0.00 0.01 0.01 0.01 3 6 0.02 -0.09 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 4 1 -0.13 0.05 -0.07 0.01 -0.01 0.00 0.05 -0.02 0.03 5 6 0.02 0.09 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 6 1 -0.13 -0.05 -0.07 -0.01 -0.01 0.00 0.05 0.02 0.03 7 1 0.31 0.00 0.40 0.01 -0.01 0.02 -0.01 0.01 -0.04 8 1 0.31 0.00 0.40 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 9 6 0.01 0.02 0.01 0.01 0.04 0.03 -0.01 -0.04 -0.05 10 1 0.00 -0.07 0.18 0.23 -0.26 -0.37 -0.23 0.25 0.36 11 1 0.07 -0.02 0.10 -0.36 -0.25 -0.21 0.36 0.25 0.20 12 6 0.01 -0.02 0.01 -0.01 0.04 -0.03 -0.01 0.04 -0.05 13 1 0.00 0.07 0.18 -0.23 -0.26 0.37 -0.23 -0.25 0.36 14 1 0.07 0.02 0.10 0.36 -0.25 0.21 0.36 -0.25 0.20 15 6 0.02 0.12 0.03 -0.02 0.01 -0.01 -0.01 0.02 -0.01 16 1 0.20 -0.24 0.18 0.01 -0.06 0.01 0.01 -0.01 0.01 17 6 0.02 -0.12 0.03 0.02 0.01 0.01 -0.01 -0.02 -0.01 18 1 0.20 0.24 0.18 -0.01 -0.06 -0.01 0.01 0.01 0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 6 0.01 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 22 1 -0.02 0.00 0.00 0.00 -0.03 0.00 -0.08 0.00 -0.02 23 1 0.01 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 -0.08 49 50 51 A A A Frequencies -- 1554.5453 1568.2379 1595.2918 Red. masses -- 4.1184 1.0961 3.7622 Frc consts -- 5.8639 1.5883 5.6413 IR Inten -- 9.2038 6.3371 1.9258 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 0.07 0.00 0.00 0.00 0.15 -0.09 0.17 2 6 0.07 0.10 0.07 0.00 0.00 0.00 -0.15 -0.09 -0.17 3 6 -0.01 0.17 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 4 1 0.13 -0.07 0.18 0.00 0.00 -0.01 -0.02 0.00 0.01 5 6 -0.01 -0.17 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 6 1 0.13 0.07 0.18 0.00 0.00 -0.01 0.02 0.00 -0.01 7 1 0.07 0.11 0.01 0.00 0.00 0.00 0.14 -0.11 0.25 8 1 0.07 -0.11 0.01 0.00 0.00 0.00 -0.14 -0.11 -0.25 9 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.02 0.00 0.03 10 1 0.09 0.00 -0.30 0.03 -0.04 -0.03 -0.04 0.01 0.21 11 1 -0.20 -0.02 -0.18 -0.04 -0.03 -0.03 0.10 0.06 0.08 12 6 0.00 0.03 0.02 0.00 -0.01 0.00 -0.02 0.00 -0.03 13 1 0.09 0.00 -0.30 0.03 0.04 -0.03 0.04 0.01 -0.21 14 1 -0.20 0.02 -0.18 -0.04 0.03 -0.03 -0.10 0.06 -0.08 15 6 -0.09 0.28 -0.07 0.00 0.00 0.00 -0.16 0.12 -0.16 16 1 0.19 -0.26 0.12 0.00 0.01 0.00 0.09 -0.45 0.04 17 6 -0.09 -0.28 -0.07 0.00 0.00 0.00 0.16 0.12 0.16 18 1 0.19 0.26 0.12 0.00 -0.01 0.00 -0.09 -0.45 -0.04 19 8 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.00 20 8 0.01 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 -0.01 0.00 -0.01 -0.70 0.00 -0.12 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 -0.09 0.00 -0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3005.3512 3017.0408 3034.9910 Red. masses -- 1.0555 1.0723 1.0685 Frc consts -- 5.6170 5.7509 5.7987 IR Inten -- 111.4956 20.9260 71.2494 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.03 -0.02 -0.04 -0.02 0.03 0.04 10 1 0.03 0.01 0.01 0.15 0.05 0.03 -0.21 -0.08 -0.05 11 1 -0.01 0.00 0.01 -0.46 0.22 0.47 0.44 -0.21 -0.45 12 6 0.00 0.00 0.00 -0.03 -0.02 0.04 -0.02 -0.03 0.04 13 1 0.03 -0.01 0.01 -0.15 0.05 -0.03 -0.21 0.08 -0.05 14 1 -0.01 0.00 0.01 0.46 0.22 -0.47 0.44 0.21 -0.45 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.03 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.19 0.00 -0.82 0.00 0.00 0.00 0.01 0.00 -0.05 23 1 -0.52 0.00 0.11 0.00 0.00 0.00 0.02 0.00 0.00 55 56 57 A A A Frequencies -- 3047.3887 3067.1522 3085.0439 Red. masses -- 1.1146 1.0917 1.0949 Frc consts -- 6.0987 6.0509 6.1396 IR Inten -- 78.3563 6.6645 35.0983 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.01 0.00 10 1 -0.04 -0.02 -0.01 0.62 0.24 0.18 0.60 0.24 0.18 11 1 0.01 0.00 -0.01 0.08 -0.05 -0.10 0.14 -0.08 -0.16 12 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.01 0.00 13 1 -0.04 0.02 -0.01 -0.62 0.24 -0.18 0.60 -0.24 0.18 14 1 0.01 0.00 -0.01 -0.08 -0.05 0.10 0.14 0.08 -0.16 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.10 0.00 0.51 0.00 0.00 0.00 -0.01 0.00 0.06 23 1 -0.83 0.00 0.15 0.00 0.00 0.00 -0.03 0.00 0.01 58 59 60 A A A Frequencies -- 3152.0569 3157.4400 3170.3711 Red. masses -- 1.0841 1.0874 1.0924 Frc consts -- 6.3460 6.3874 6.4690 IR Inten -- 5.3653 4.7000 44.0658 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 2 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.51 -0.05 0.07 0.63 -0.06 0.05 0.47 -0.04 8 1 -0.05 0.51 0.05 0.07 -0.63 -0.06 -0.05 0.47 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 14 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 15 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 16 1 -0.24 -0.24 -0.34 0.15 0.15 0.21 0.26 0.25 0.37 17 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 18 1 0.24 -0.24 0.34 0.15 -0.15 0.21 -0.26 0.25 -0.37 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3184.5150 3285.0755 3302.0329 Red. masses -- 1.0976 1.0898 1.1014 Frc consts -- 6.5584 6.9291 7.0754 IR Inten -- 28.1411 0.0122 1.4081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 5 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 6 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 7 1 -0.03 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.097491778.566141899.16728 X 0.99987 0.00000 0.01615 Y 0.00000 1.00000 0.00000 Z -0.01615 0.00000 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) 0.09174 0.04870 0.04561 Rotational constants (GHZ): 1.91160 1.01472 0.95028 1 imaginary frequencies ignored. Zero-point vibrational energy 507718.9 (Joules/Mol) 121.34773 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.10 177.14 195.19 251.11 291.78 (Kelvin) 352.64 402.19 533.19 730.95 776.22 853.90 856.29 1018.32 1072.39 1121.25 1168.16 1197.56 1204.58 1225.49 1258.56 1326.37 1361.76 1381.20 1384.00 1446.47 1454.44 1466.90 1506.37 1536.43 1572.06 1593.45 1657.64 1695.66 1696.37 1729.07 1729.37 1767.24 1855.27 1874.57 1886.18 1958.04 2006.71 2083.00 2095.82 2122.42 2163.77 2193.88 2236.64 2256.34 2295.27 4324.02 4340.84 4366.67 4384.51 4412.94 4438.68 4535.10 4542.85 4561.45 4581.80 4726.48 4750.88 Zero-point correction= 0.193380 (Hartree/Particle) Thermal correction to Energy= 0.202700 Thermal correction to Enthalpy= 0.203644 Thermal correction to Gibbs Free Energy= 0.158970 Sum of electronic and zero-point Energies= -500.313185 Sum of electronic and thermal Energies= -500.303865 Sum of electronic and thermal Enthalpies= -500.302921 Sum of electronic and thermal Free Energies= -500.347595 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.196 36.701 94.026 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.546 Vibrational 125.419 30.739 23.512 Vibration 1 0.604 1.949 3.465 Vibration 2 0.610 1.930 3.051 Vibration 3 0.613 1.918 2.864 Vibration 4 0.627 1.874 2.386 Vibration 5 0.639 1.836 2.108 Vibration 6 0.660 1.771 1.766 Vibration 7 0.680 1.711 1.537 Vibration 8 0.743 1.533 1.077 Vibration 9 0.863 1.232 0.638 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.757184D-73 -73.120798 -168.366860 Total V=0 0.672356D+16 15.827599 36.444394 Vib (Bot) 0.160676D-86 -86.794049 -199.850684 Vib (Bot) 1 0.206365D+01 0.314636 0.724476 Vib (Bot) 2 0.165859D+01 0.219739 0.505968 Vib (Bot) 3 0.150055D+01 0.176251 0.405832 Vib (Bot) 4 0.115295D+01 0.061811 0.142326 Vib (Bot) 5 0.982174D+00 -0.007812 -0.017987 Vib (Bot) 6 0.798139D+00 -0.097921 -0.225472 Vib (Bot) 7 0.687962D+00 -0.162436 -0.374022 Vib (Bot) 8 0.491074D+00 -0.308853 -0.711161 Vib (Bot) 9 0.321190D+00 -0.493238 -1.135721 Vib (Bot) 10 0.293806D+00 -0.531940 -1.224837 Vib (Bot) 11 0.253277D+00 -0.596403 -1.373270 Vib (Bot) 12 0.252146D+00 -0.598348 -1.377747 Vib (V=0) 0.142675D+03 2.154348 4.960571 Vib (V=0) 1 0.262336D+01 0.418858 0.964455 Vib (V=0) 2 0.223232D+01 0.348756 0.803040 Vib (V=0) 3 0.208166D+01 0.318410 0.733166 Vib (V=0) 4 0.175670D+01 0.244698 0.563438 Vib (V=0) 5 0.160212D+01 0.204695 0.471327 Vib (V=0) 6 0.144182D+01 0.158911 0.365907 Vib (V=0) 7 0.135047D+01 0.130483 0.300449 Vib (V=0) 8 0.120082D+01 0.079479 0.183007 Vib (V=0) 9 0.109428D+01 0.039127 0.090092 Vib (V=0) 10 0.107993D+01 0.033397 0.076899 Vib (V=0) 11 0.106049D+01 0.025507 0.058731 Vib (V=0) 12 0.105998D+01 0.025298 0.058250 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639251D+06 5.805671 13.368053 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002676 -0.000001083 0.000000834 2 6 -0.000002969 -0.000001273 0.000000158 3 6 -0.000003613 -0.000000594 -0.000001108 4 1 0.000001445 -0.000000106 0.000000710 5 6 0.000004730 -0.000000047 0.000000989 6 1 -0.000000184 -0.000000104 -0.000000853 7 1 0.000000802 -0.000000100 0.000000333 8 1 -0.000000934 -0.000000167 -0.000000521 9 6 -0.000000317 0.000000333 0.000001793 10 1 0.000000131 -0.000000083 -0.000001539 11 1 -0.000000670 0.000000175 0.000000336 12 6 -0.000000443 0.000000304 -0.000000662 13 1 -0.000000748 0.000000141 0.000000048 14 1 -0.000000061 -0.000000014 0.000000153 15 6 -0.000002375 0.000000899 0.000001469 16 1 0.000000081 0.000000064 0.000000223 17 6 0.000002862 0.000000174 -0.000000600 18 1 0.000000318 0.000000118 0.000000523 19 8 0.000000663 0.000001187 -0.000000887 20 8 -0.000001129 -0.000000710 -0.000001804 21 6 -0.000001010 0.000000365 0.000000377 22 1 0.000000740 0.000000120 0.000000350 23 1 0.000000005 0.000000401 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004730 RMS 0.000001192 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001806 RMS 0.000000372 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 --- -0.03205 0.00086 0.00113 0.00179 0.00432 Eigenvalues --- 0.00516 0.01271 0.01370 0.01440 0.01592 Eigenvalues --- 0.01682 0.01854 0.02075 0.02139 0.02219 Eigenvalues --- 0.02552 0.02656 0.03057 0.03247 0.03609 Eigenvalues --- 0.03929 0.04118 0.04558 0.04610 0.04895 Eigenvalues --- 0.05118 0.05191 0.05674 0.05846 0.06329 Eigenvalues --- 0.06773 0.07099 0.08788 0.09227 0.11151 Eigenvalues --- 0.11733 0.12331 0.12572 0.15396 0.16267 Eigenvalues --- 0.18245 0.18669 0.23211 0.24159 0.26765 Eigenvalues --- 0.27519 0.29608 0.29934 0.30742 0.32053 Eigenvalues --- 0.32434 0.32848 0.34467 0.35258 0.35280 Eigenvalues --- 0.35450 0.35519 0.36475 0.38066 0.38243 Eigenvalues --- 0.41087 0.41557 0.43793 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 0.56521 0.56517 -0.16927 0.16927 0.14472 D63 D50 D52 R10 D24 1 -0.14472 0.11798 -0.11798 -0.11512 -0.11065 Angle between quadratic step and forces= 73.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005995 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36845 0.00000 0.00000 0.00007 0.00007 4.36852 R2 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R3 2.86270 0.00000 0.00000 0.00000 0.00000 2.86269 R4 2.62093 0.00000 0.00000 -0.00001 -0.00001 2.62092 R5 4.36858 0.00000 0.00000 -0.00005 -0.00005 4.36852 R6 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R7 2.86269 0.00000 0.00000 0.00001 0.00001 2.86269 R8 2.62091 0.00000 0.00000 0.00001 0.00001 2.62092 R9 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R10 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R11 2.63217 0.00000 0.00000 -0.00001 -0.00001 2.63216 R12 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R13 2.63214 0.00000 0.00000 0.00001 0.00001 2.63216 R14 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R15 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R16 2.94362 0.00000 0.00000 0.00000 0.00000 2.94362 R17 4.43121 0.00000 0.00000 -0.00054 -0.00054 4.43067 R18 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R19 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R20 4.43113 0.00000 0.00000 -0.00046 -0.00046 4.43067 R21 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R22 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R23 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R24 2.69255 0.00000 0.00000 0.00000 0.00000 2.69256 R25 2.69256 0.00000 0.00000 0.00000 0.00000 2.69256 R26 2.07684 0.00000 0.00000 0.00001 0.00001 2.07684 R27 2.07525 0.00000 0.00000 -0.00001 -0.00001 2.07524 A1 1.73980 0.00000 0.00000 -0.00002 -0.00002 1.73978 A2 1.63575 0.00000 0.00000 0.00001 0.00001 1.63575 A3 1.72886 0.00000 0.00000 -0.00002 -0.00002 1.72883 A4 2.01692 0.00000 0.00000 0.00001 0.00001 2.01692 A5 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 A6 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A7 1.73976 0.00000 0.00000 0.00001 0.00001 1.73977 A8 1.63574 0.00000 0.00000 0.00001 0.00001 1.63575 A9 1.72882 0.00000 0.00000 0.00001 0.00001 1.72883 A10 2.01693 0.00000 0.00000 0.00000 0.00000 2.01692 A11 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 A12 2.09807 0.00000 0.00000 -0.00001 -0.00001 2.09806 A13 1.54416 0.00000 0.00000 -0.00004 -0.00004 1.54412 A14 1.86450 0.00000 0.00000 -0.00002 -0.00002 1.86448 A15 1.86390 0.00000 0.00000 0.00002 0.00002 1.86392 A16 2.21609 0.00000 0.00000 0.00001 0.00001 2.21611 A17 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A18 1.90212 0.00000 0.00000 0.00001 0.00001 1.90214 A19 1.86446 0.00000 0.00000 0.00002 0.00002 1.86448 A20 1.54410 0.00000 0.00000 0.00002 0.00002 1.54412 A21 1.86388 0.00000 0.00000 0.00005 0.00005 1.86392 A22 2.21612 0.00000 0.00000 -0.00001 -0.00001 2.21611 A23 1.90215 0.00000 0.00000 -0.00002 -0.00002 1.90214 A24 1.99799 0.00000 0.00000 -0.00002 -0.00002 1.99797 A25 1.91051 0.00000 0.00000 -0.00001 -0.00001 1.91049 A26 1.87874 0.00000 0.00000 0.00001 0.00001 1.87875 A27 1.96741 0.00000 0.00000 0.00000 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-0.00001 1.86597 A47 1.87365 0.00000 0.00000 -0.00001 -0.00001 1.87364 A48 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A49 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A50 1.91812 0.00000 0.00000 0.00001 0.00001 1.91812 A51 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A52 1.91965 0.00000 0.00000 0.00001 0.00001 1.91966 A53 1.05826 0.00000 0.00000 0.00014 0.00014 1.05840 A54 1.82249 0.00000 0.00000 0.00016 0.00016 1.82265 A55 1.82247 0.00000 0.00000 0.00018 0.00018 1.82265 D1 0.87290 0.00000 0.00000 0.00001 0.00001 0.87291 D2 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D3 -1.13671 0.00000 0.00000 0.00001 0.00001 -1.13669 D4 2.91016 0.00000 0.00000 0.00001 0.00001 2.91017 D5 -1.13284 0.00000 0.00000 0.00001 0.00001 -1.13283 D6 0.90055 0.00000 0.00000 0.00002 0.00002 0.90057 D7 -1.25425 0.00000 0.00000 0.00001 0.00001 -1.25424 D8 0.98594 0.00000 0.00000 0.00001 0.00001 0.98594 D9 3.01932 0.00000 0.00000 0.00002 0.00002 3.01935 D10 1.22205 0.00000 0.00000 -0.00002 -0.00002 1.22203 D11 -0.95909 0.00000 0.00000 -0.00003 -0.00003 -0.95912 D12 -2.95595 0.00000 0.00000 -0.00003 -0.00003 -2.95598 D13 3.01256 0.00000 0.00000 -0.00004 -0.00004 3.01251 D14 0.83142 0.00000 0.00000 -0.00005 -0.00005 0.83136 D15 -1.16544 0.00000 0.00000 -0.00005 -0.00005 -1.16549 D16 -0.57097 0.00000 0.00000 0.00000 0.00000 -0.57097 D17 -2.75211 0.00000 0.00000 -0.00001 -0.00001 -2.75212 D18 1.53422 0.00000 0.00000 -0.00001 -0.00001 1.53421 D19 1.76257 0.00000 0.00000 -0.00001 -0.00001 1.76256 D20 -1.13767 0.00000 0.00000 -0.00002 -0.00002 -1.13768 D21 -0.09629 0.00000 0.00000 0.00003 0.00003 -0.09626 D22 -2.99653 0.00000 0.00000 0.00002 0.00002 -2.99651 D23 -2.78015 0.00000 0.00000 -0.00001 -0.00001 -2.78016 D24 0.60280 0.00000 0.00000 -0.00002 -0.00002 0.60278 D25 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D26 -0.87291 0.00000 0.00000 0.00000 0.00000 -0.87291 D27 1.13670 0.00000 0.00000 -0.00001 -0.00001 1.13669 D28 1.13283 0.00000 0.00000 0.00000 0.00000 1.13283 D29 -2.91017 0.00000 0.00000 0.00000 0.00000 -2.91017 D30 -0.90056 0.00000 0.00000 -0.00001 -0.00001 -0.90057 D31 -0.98595 0.00000 0.00000 0.00000 0.00000 -0.98594 D32 1.25424 0.00000 0.00000 0.00000 0.00000 1.25424 D33 -3.01934 0.00000 0.00000 -0.00001 -0.00001 -3.01935 D34 0.95914 0.00000 0.00000 -0.00002 -0.00002 0.95912 D35 2.95600 0.00000 0.00000 -0.00002 -0.00002 2.95598 D36 -1.22201 0.00000 0.00000 -0.00001 -0.00001 -1.22203 D37 -0.83133 0.00000 0.00000 -0.00003 -0.00003 -0.83136 D38 1.16553 0.00000 0.00000 -0.00003 -0.00003 1.16549 D39 -3.01248 0.00000 0.00000 -0.00003 -0.00003 -3.01251 D40 2.75211 0.00000 0.00000 0.00000 0.00000 2.75212 D41 -1.53421 0.00000 0.00000 0.00000 0.00000 -1.53421 D42 0.57097 0.00000 0.00000 0.00000 0.00000 0.57097 D43 1.13769 0.00000 0.00000 -0.00001 -0.00001 1.13768 D44 -1.76258 0.00000 0.00000 0.00001 0.00001 -1.76256 D45 2.99650 0.00000 0.00000 0.00001 0.00001 2.99651 D46 0.09624 0.00000 0.00000 0.00003 0.00003 0.09626 D47 -0.60275 0.00000 0.00000 -0.00003 -0.00003 -0.60278 D48 2.78017 0.00000 0.00000 -0.00001 -0.00001 2.78016 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.76476 0.00000 0.00000 -0.00004 -0.00004 -1.76480 D51 2.00781 0.00000 0.00000 0.00005 0.00005 2.00786 D52 1.76488 0.00000 0.00000 -0.00007 -0.00007 1.76480 D53 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D54 -2.51051 0.00000 0.00000 -0.00002 -0.00002 -2.51052 D55 -2.00783 0.00000 0.00000 -0.00002 -0.00002 -2.00786 D56 2.51059 0.00000 0.00000 -0.00006 -0.00006 2.51052 D57 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D58 -1.90966 0.00000 0.00000 0.00014 0.00014 -1.90952 D59 2.69571 0.00000 0.00000 0.00018 0.00018 2.69589 D60 0.09856 0.00000 0.00000 0.00013 0.00013 0.09869 D61 1.90966 0.00000 0.00000 -0.00014 -0.00014 1.90952 D62 -0.09851 0.00000 0.00000 -0.00018 -0.00018 -0.09869 D63 -2.69579 0.00000 0.00000 -0.00010 -0.00010 -2.69589 D64 -1.77470 0.00000 0.00000 -0.00004 -0.00004 -1.77474 D65 2.48971 0.00000 0.00000 -0.00004 -0.00004 2.48967 D66 0.41678 0.00000 0.00000 -0.00005 -0.00005 0.41673 D67 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D68 2.15969 0.00000 0.00000 0.00002 0.00002 2.15970 D69 -2.08852 0.00000 0.00000 0.00002 0.00002 -2.08850 D70 -2.15973 0.00000 0.00000 0.00002 0.00002 -2.15970 D71 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D72 2.03495 0.00000 0.00000 0.00003 0.00003 2.03498 D73 2.08849 0.00000 0.00000 0.00001 0.00001 2.08850 D74 -2.03500 0.00000 0.00000 0.00002 0.00002 -2.03498 D75 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D76 -0.45082 0.00000 0.00000 0.00002 0.00002 -0.45080 D77 1.27089 0.00000 0.00000 0.00018 0.00018 1.27106 D78 1.77472 0.00000 0.00000 0.00002 0.00002 1.77474 D79 -0.41675 0.00000 0.00000 0.00002 0.00002 -0.41673 D80 -2.48969 0.00000 0.00000 0.00002 0.00002 -2.48967 D81 0.45081 0.00000 0.00000 -0.00001 -0.00001 0.45080 D82 -1.27094 0.00000 0.00000 -0.00012 -0.00012 -1.27107 D83 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D84 2.90136 0.00000 0.00000 0.00002 0.00002 2.90138 D85 -2.90141 0.00000 0.00000 0.00003 0.00003 -2.90138 D86 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D87 -0.15771 0.00000 0.00000 -0.00024 -0.00024 -0.15795 D88 1.92789 0.00000 0.00000 -0.00024 -0.00024 1.92765 D89 -2.24116 0.00000 0.00000 -0.00023 -0.00023 -2.24140 D90 0.15769 0.00000 0.00000 0.00026 0.00026 0.15795 D91 -1.92792 0.00000 0.00000 0.00026 0.00026 -1.92765 D92 2.24115 0.00000 0.00000 0.00025 0.00025 2.24140 D93 -1.57738 0.00000 0.00000 -0.00010 -0.00010 -1.57747 D94 -0.48086 0.00000 0.00000 0.00010 0.00010 -0.48075 D95 0.48086 0.00000 0.00000 -0.00011 -0.00011 0.48075 D96 1.57738 0.00000 0.00000 0.00009 0.00009 1.57747 D97 2.59333 0.00000 0.00000 -0.00009 -0.00009 2.59323 D98 -2.59334 0.00000 0.00000 0.00010 0.00010 -2.59323 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-8.096146D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3117 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5149 -DE/DX = 0.0 ! ! R4 R(1,15) 1.3869 -DE/DX = 0.0 ! ! R5 R(2,5) 2.3118 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0884 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5149 -DE/DX = 0.0 ! ! R8 R(2,17) 1.3869 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0768 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3897 -DE/DX = 0.0 ! ! R11 R(3,19) 1.3929 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0768 -DE/DX = 0.0 ! ! R13 R(5,20) 1.3929 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0948 -DE/DX = 0.0 ! ! R15 R(9,11) 1.098 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R17 R(10,22) 2.3449 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0948 -DE/DX = 0.0 ! ! R19 R(12,14) 1.098 -DE/DX = 0.0 ! ! R20 R(13,22) 2.3449 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0875 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4069 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0875 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4248 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4248 -DE/DX = 0.0 ! ! R26 R(21,22) 1.099 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(3,1,8) 99.6831 -DE/DX = 0.0 ! ! A2 A(3,1,12) 93.7214 -DE/DX = 0.0 ! ! A3 A(3,1,15) 99.0561 -DE/DX = 0.0 ! ! A4 A(8,1,12) 115.5608 -DE/DX = 0.0 ! ! A5 A(8,1,15) 119.1835 -DE/DX = 0.0 ! ! A6 A(12,1,15) 120.2099 -DE/DX = 0.0 ! ! A7 A(5,2,7) 99.6812 -DE/DX = 0.0 ! ! A8 A(5,2,9) 93.7212 -DE/DX = 0.0 ! ! A9 A(5,2,17) 99.0543 -DE/DX = 0.0 ! ! A10 A(7,2,9) 115.5614 -DE/DX = 0.0 ! ! A11 A(7,2,17) 119.1842 -DE/DX = 0.0 ! ! A12 A(9,2,17) 120.2103 -DE/DX = 0.0 ! ! A13 A(1,3,4) 88.4741 -DE/DX = 0.0 ! ! A14 A(1,3,5) 106.8277 -DE/DX = 0.0 ! ! A15 A(1,3,19) 106.7938 -DE/DX = 0.0 ! ! A16 A(4,3,5) 126.9727 -DE/DX = 0.0 ! ! A17 A(4,3,19) 114.475 -DE/DX = 0.0 ! ! A18 A(5,3,19) 108.9837 -DE/DX = 0.0 ! ! A19 A(2,5,3) 106.8255 -DE/DX = 0.0 ! ! A20 A(2,5,6) 88.4703 -DE/DX = 0.0 ! ! A21 A(2,5,20) 106.7924 -DE/DX = 0.0 ! ! A22 A(3,5,6) 126.9744 -DE/DX = 0.0 ! ! A23 A(3,5,20) 108.9854 -DE/DX = 0.0 ! ! A24 A(6,5,20) 114.4762 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.4639 -DE/DX = 0.0 ! ! A26 A(2,9,11) 107.644 -DE/DX = 0.0 ! ! A27 A(2,9,12) 112.724 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.6847 -DE/DX = 0.0 ! ! A29 A(10,9,12) 111.6993 -DE/DX = 0.0 ! ! A30 A(11,9,12) 109.3045 -DE/DX = 0.0 ! ! A31 A(9,10,22) 123.4711 -DE/DX = 0.0 ! ! A32 A(1,12,9) 112.724 -DE/DX = 0.0 ! ! A33 A(1,12,13) 109.463 -DE/DX = 0.0 ! ! A34 A(1,12,14) 107.6444 -DE/DX = 0.0 ! ! A35 A(9,12,13) 111.6995 -DE/DX = 0.0 ! ! A36 A(9,12,14) 109.3047 -DE/DX = 0.0 ! ! A37 A(13,12,14) 105.6849 -DE/DX = 0.0 ! ! A38 A(12,13,22) 123.4731 -DE/DX = 0.0 ! ! A39 A(1,15,16) 120.2748 -DE/DX = 0.0 ! ! A40 A(1,15,17) 118.4434 -DE/DX = 0.0 ! ! A41 A(16,15,17) 119.8174 -DE/DX = 0.0 ! ! A42 A(2,17,15) 118.4442 -DE/DX = 0.0 ! ! A43 A(2,17,18) 120.2745 -DE/DX = 0.0 ! ! A44 A(15,17,18) 119.8173 -DE/DX = 0.0 ! ! A45 A(3,19,21) 106.913 -DE/DX = 0.0 ! ! A46 A(5,20,21) 106.9127 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.352 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.9004 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8305 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8999 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8302 -DE/DX = 0.0 ! ! A52 A(22,21,23) 109.988 -DE/DX = 0.0 ! ! A53 A(10,22,13) 60.6338 -DE/DX = 0.0 ! ! A54 A(10,22,21) 104.4212 -DE/DX = 0.0 ! ! A55 A(13,22,21) 104.4197 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) 50.0136 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.3668 -DE/DX = 0.0 ! ! D3 D(8,1,3,19) -65.1286 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 166.7399 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -64.9069 -DE/DX = 0.0 ! ! D6 D(12,1,3,19) 51.5977 -DE/DX = 0.0 ! ! D7 D(15,1,3,4) -71.8632 -DE/DX = 0.0 ! ! D8 D(15,1,3,5) 56.49 -DE/DX = 0.0 ! ! D9 D(15,1,3,19) 172.9946 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 70.0182 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -54.9519 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -169.3636 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) 172.6067 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 47.6367 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -66.775 -DE/DX = 0.0 ! ! D16 D(15,1,12,9) -32.714 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) -157.684 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) 87.9043 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) 100.9881 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -65.1834 -DE/DX = 0.0 ! ! D21 D(8,1,15,16) -5.5172 -DE/DX = 0.0 ! ! D22 D(8,1,15,17) -171.6888 -DE/DX = 0.0 ! ! D23 D(12,1,15,16) -159.2906 -DE/DX = 0.0 ! ! D24 D(12,1,15,17) 34.5378 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -178.367 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) -50.0139 -DE/DX = 0.0 ! ! D27 D(7,2,5,20) 65.1282 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 64.9065 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -166.7404 -DE/DX = 0.0 ! ! D30 D(9,2,5,20) -51.5983 -DE/DX = 0.0 ! ! D31 D(17,2,5,3) -56.4905 -DE/DX = 0.0 ! ! D32 D(17,2,5,6) 71.8626 -DE/DX = 0.0 ! ! D33 D(17,2,5,20) -172.9953 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 54.9545 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 169.3662 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -70.0161 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -47.6319 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 66.7798 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) -172.6025 -DE/DX = 0.0 ! ! D40 D(17,2,9,10) 157.6845 -DE/DX = 0.0 ! ! D41 D(17,2,9,11) -87.9038 -DE/DX = 0.0 ! ! D42 D(17,2,9,12) 32.7139 -DE/DX = 0.0 ! ! D43 D(5,2,17,15) 65.185 -DE/DX = 0.0 ! ! D44 D(5,2,17,18) -100.9881 -DE/DX = 0.0 ! ! D45 D(7,2,17,15) 171.6871 -DE/DX = 0.0 ! ! D46 D(7,2,17,18) 5.514 -DE/DX = 0.0 ! ! D47 D(9,2,17,15) -34.5351 -DE/DX = 0.0 ! ! D48 D(9,2,17,18) 159.2918 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) 0.0002 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) -101.1135 -DE/DX = 0.0 ! ! D51 D(1,3,5,20) 115.0388 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) 101.1201 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) 0.0064 -DE/DX = 0.0 ! ! D54 D(4,3,5,20) -143.8414 -DE/DX = 0.0 ! ! D55 D(19,3,5,2) -115.0403 -DE/DX = 0.0 ! ! D56 D(19,3,5,6) 143.846 -DE/DX = 0.0 ! ! D57 D(19,3,5,20) -0.0018 -DE/DX = 0.0 ! ! D58 D(1,3,19,21) -109.4153 -DE/DX = 0.0 ! ! D59 D(4,3,19,21) 154.4528 -DE/DX = 0.0 ! ! D60 D(5,3,19,21) 5.6472 -DE/DX = 0.0 ! ! D61 D(2,5,20,21) 109.4156 -DE/DX = 0.0 ! ! D62 D(3,5,20,21) -5.6444 -DE/DX = 0.0 ! ! D63 D(6,5,20,21) -154.4571 -DE/DX = 0.0 ! ! D64 D(2,9,10,22) -101.6829 -DE/DX = 0.0 ! ! D65 D(11,9,10,22) 142.6499 -DE/DX = 0.0 ! ! D66 D(12,9,10,22) 23.8795 -DE/DX = 0.0 ! ! D67 D(2,9,12,1) -0.0005 -DE/DX = 0.0 ! ! D68 D(2,9,12,13) 123.7409 -DE/DX = 0.0 ! ! D69 D(2,9,12,14) -119.6634 -DE/DX = 0.0 ! ! D70 D(10,9,12,1) -123.7431 -DE/DX = 0.0 ! ! D71 D(10,9,12,13) -0.0017 -DE/DX = 0.0 ! ! D72 D(10,9,12,14) 116.594 -DE/DX = 0.0 ! ! D73 D(11,9,12,1) 119.6616 -DE/DX = 0.0 ! ! D74 D(11,9,12,13) -116.5969 -DE/DX = 0.0 ! ! D75 D(11,9,12,14) -0.0012 -DE/DX = 0.0 ! ! D76 D(9,10,22,13) -25.83 -DE/DX = 0.0 ! ! D77 D(9,10,22,21) 72.8166 -DE/DX = 0.0 ! ! D78 D(1,12,13,22) 101.6839 -DE/DX = 0.0 ! ! D79 D(9,12,13,22) -23.8777 -DE/DX = 0.0 ! ! D80 D(14,12,13,22) -142.6486 -DE/DX = 0.0 ! ! D81 D(12,13,22,10) 25.8294 -DE/DX = 0.0 ! ! D82 D(12,13,22,21) -72.8197 -DE/DX = 0.0 ! ! D83 D(1,15,17,2) -0.0021 -DE/DX = 0.0 ! ! D84 D(1,15,17,18) 166.2359 -DE/DX = 0.0 ! ! D85 D(16,15,17,2) -166.2386 -DE/DX = 0.0 ! ! D86 D(16,15,17,18) -0.0006 -DE/DX = 0.0 ! ! D87 D(3,19,21,20) -9.0361 -DE/DX = 0.0 ! ! D88 D(3,19,21,22) 110.4601 -DE/DX = 0.0 ! ! D89 D(3,19,21,23) -128.4091 -DE/DX = 0.0 ! ! D90 D(5,20,21,19) 9.035 -DE/DX = 0.0 ! ! D91 D(5,20,21,22) -110.4615 -DE/DX = 0.0 ! ! D92 D(5,20,21,23) 128.4082 -DE/DX = 0.0 ! ! D93 D(19,21,22,10) -90.377 -DE/DX = 0.0 ! ! D94 D(19,21,22,13) -27.551 -DE/DX = 0.0 ! ! D95 D(20,21,22,10) 27.5513 -DE/DX = 0.0 ! ! D96 D(20,21,22,13) 90.3773 -DE/DX = 0.0 ! ! D97 D(23,21,22,10) 148.5868 -DE/DX = 0.0 ! ! 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THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 16 minutes 27.0 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 17:50:41 2017.