Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4928. 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 17-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.07428 -0.78403 -0.56543 C -2.08502 0.75783 -0.57941 H -2.00014 -1.17807 -1.59594 H -3.05001 -1.15241 -0.18041 H -2.00906 1.13432 -1.61638 H -3.06869 1.11939 -0.20824 C -0.58438 -0.69866 1.44992 H -0.08158 -1.21972 2.25939 C -0.99489 -1.3607 0.31861 H -0.83187 -2.43352 0.21533 C -0.5959 0.72663 1.43899 H -0.10019 1.26756 2.23999 C -1.02042 1.36546 0.30066 H -0.86981 2.43763 0.1775 C 2.40983 0.00806 0.31881 C 0.62889 0.68398 -0.97365 C 0.62996 -0.69891 -0.95959 H 2.26076 0.01685 1.40637 H 0.24932 1.41703 -1.65675 H 0.26234 -1.44276 -1.63865 H 3.44995 0.00854 -0.03037 O 1.74794 -1.16298 -0.23227 O 1.74035 1.16639 -0.2509 Add virtual bond connecting atoms C16 and C13 Dist= 4.14D+00. Add virtual bond connecting atoms C17 and C9 Dist= 4.10D+00. Add virtual bond connecting atoms H19 and H5 Dist= 4.30D+00. Add virtual bond connecting atoms H20 and H3 Dist= 4.31D+00. Add virtual bond connecting atoms H20 and C9 Dist= 4.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.542 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1058 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1118 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5097 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1058 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1118 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.509 calculate D2E/DX2 analytically ! ! R8 R(3,20) 2.2783 calculate D2E/DX2 analytically ! ! R9 R(5,19) 2.2764 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0861 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.3736 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.4254 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.09 calculate D2E/DX2 analytically ! ! R14 R(9,17) 2.1707 calculate D2E/DX2 analytically ! ! R15 R(9,20) 2.3277 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0863 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.3726 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(13,16) 2.1928 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0978 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.4537 calculate D2E/DX2 analytically ! ! R23 R(15,23) 1.4541 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.383 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.0715 calculate D2E/DX2 analytically ! ! R26 R(16,23) 1.4108 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0722 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.4122 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.3861 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.169 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 113.0943 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 105.2791 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 111.2024 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 107.3455 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 110.3937 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 109.1664 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 113.1065 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 105.2547 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 111.1827 calculate D2E/DX2 analytically ! ! A12 A(6,2,13) 107.3705 calculate D2E/DX2 analytically ! ! A13 A(1,3,20) 97.2071 calculate D2E/DX2 analytically ! ! A14 A(2,5,19) 97.2998 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 121.3989 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 119.2874 calculate D2E/DX2 analytically ! ! A17 A(9,7,11) 118.2438 calculate D2E/DX2 analytically ! ! A18 A(1,9,7) 120.7885 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 115.3026 calculate D2E/DX2 analytically ! ! A20 A(1,9,17) 94.239 calculate D2E/DX2 analytically ! ! A21 A(1,9,20) 84.6784 calculate D2E/DX2 analytically ! ! A22 A(7,9,10) 120.5117 calculate D2E/DX2 analytically ! ! A23 A(7,9,17) 96.5647 calculate D2E/DX2 analytically ! ! A24 A(7,9,20) 123.238 calculate D2E/DX2 analytically ! ! A25 A(10,9,17) 97.6034 calculate D2E/DX2 analytically ! ! A26 A(10,9,20) 78.7465 calculate D2E/DX2 analytically ! ! A27 A(7,11,12) 119.2486 calculate D2E/DX2 analytically ! ! A28 A(7,11,13) 118.3097 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 121.3932 calculate D2E/DX2 analytically ! ! A30 A(2,13,11) 120.9603 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 115.3275 calculate D2E/DX2 analytically ! ! A32 A(2,13,16) 93.8173 calculate D2E/DX2 analytically ! ! A33 A(11,13,14) 120.5913 calculate D2E/DX2 analytically ! ! A34 A(11,13,16) 96.0086 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 97.8252 calculate D2E/DX2 analytically ! ! A36 A(18,15,21) 116.361 calculate D2E/DX2 analytically ! ! A37 A(18,15,22) 108.6748 calculate D2E/DX2 analytically ! ! A38 A(18,15,23) 108.6176 calculate D2E/DX2 analytically ! ! A39 A(21,15,22) 108.141 calculate D2E/DX2 analytically ! ! A40 A(21,15,23) 108.1447 calculate D2E/DX2 analytically ! ! A41 A(22,15,23) 106.4723 calculate D2E/DX2 analytically ! ! A42 A(13,16,17) 107.7845 calculate D2E/DX2 analytically ! ! A43 A(13,16,19) 83.7667 calculate D2E/DX2 analytically ! ! A44 A(13,16,23) 100.8697 calculate D2E/DX2 analytically ! ! A45 A(17,16,19) 133.6989 calculate D2E/DX2 analytically ! ! A46 A(17,16,23) 109.6394 calculate D2E/DX2 analytically ! ! A47 A(19,16,23) 111.8233 calculate D2E/DX2 analytically ! ! A48 A(9,17,16) 108.0754 calculate D2E/DX2 analytically ! ! A49 A(9,17,22) 100.9023 calculate D2E/DX2 analytically ! ! A50 A(16,17,20) 133.396 calculate D2E/DX2 analytically ! ! A51 A(16,17,22) 109.5393 calculate D2E/DX2 analytically ! ! A52 A(20,17,22) 111.6934 calculate D2E/DX2 analytically ! ! A53 A(5,19,16) 104.7842 calculate D2E/DX2 analytically ! ! A54 A(3,20,9) 56.2051 calculate D2E/DX2 analytically ! ! A55 A(3,20,17) 104.3596 calculate D2E/DX2 analytically ! ! A56 A(15,22,17) 106.9171 calculate D2E/DX2 analytically ! ! A57 A(15,23,16) 106.9199 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -0.3981 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 114.8411 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -125.6908 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -115.6639 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -0.4247 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,13) 119.0434 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,5) 124.9056 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,6) -119.8553 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,13) -0.3872 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,20) 94.8865 calculate D2E/DX2 analytically ! ! D11 D(4,1,3,20) -147.426 calculate D2E/DX2 analytically ! ! D12 D(9,1,3,20) -31.4835 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,7) 31.5811 calculate D2E/DX2 analytically ! ! D14 D(2,1,9,10) -169.124 calculate D2E/DX2 analytically ! ! D15 D(2,1,9,17) -68.6495 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,20) -94.2432 calculate D2E/DX2 analytically ! ! D17 D(3,1,9,7) 156.4434 calculate D2E/DX2 analytically ! ! D18 D(3,1,9,10) -44.2617 calculate D2E/DX2 analytically ! ! D19 D(3,1,9,17) 56.2128 calculate D2E/DX2 analytically ! ! D20 D(3,1,9,20) 30.6191 calculate D2E/DX2 analytically ! ! D21 D(4,1,9,7) -88.8935 calculate D2E/DX2 analytically ! ! D22 D(4,1,9,10) 70.4015 calculate D2E/DX2 analytically ! ! D23 D(4,1,9,17) 170.876 calculate D2E/DX2 analytically ! ! D24 D(4,1,9,20) 145.2822 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,19) -94.5132 calculate D2E/DX2 analytically ! ! D26 D(6,2,5,19) 147.8123 calculate D2E/DX2 analytically ! ! D27 D(13,2,5,19) 31.8638 calculate D2E/DX2 analytically ! ! D28 D(1,2,13,11) -30.8782 calculate D2E/DX2 analytically ! ! D29 D(1,2,13,14) 168.9843 calculate D2E/DX2 analytically ! ! D30 D(1,2,13,16) 68.4663 calculate D2E/DX2 analytically ! ! D31 D(5,2,13,11) -155.7444 calculate D2E/DX2 analytically ! ! D32 D(5,2,13,14) 44.1181 calculate D2E/DX2 analytically ! ! D33 D(5,2,13,16) -56.3999 calculate D2E/DX2 analytically ! ! D34 D(6,2,13,11) 89.6176 calculate D2E/DX2 analytically ! ! D35 D(6,2,13,14) -70.5199 calculate D2E/DX2 analytically ! ! D36 D(6,2,13,16) -171.0379 calculate D2E/DX2 analytically ! ! D37 D(1,3,20,9) 22.3336 calculate D2E/DX2 analytically ! ! D38 D(1,3,20,17) -28.3807 calculate D2E/DX2 analytically ! ! D39 D(2,5,19,16) 28.9935 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,1) 158.8831 calculate D2E/DX2 analytically ! ! D41 D(8,7,9,10) 0.6612 calculate D2E/DX2 analytically ! ! D42 D(8,7,9,17) -102.1896 calculate D2E/DX2 analytically ! ! D43 D(8,7,9,20) -95.964 calculate D2E/DX2 analytically ! ! D44 D(11,7,9,1) -33.0321 calculate D2E/DX2 analytically ! ! D45 D(11,7,9,10) 168.7461 calculate D2E/DX2 analytically ! ! D46 D(11,7,9,17) 65.8952 calculate D2E/DX2 analytically ! ! D47 D(11,7,9,20) 72.1209 calculate D2E/DX2 analytically ! ! D48 D(8,7,11,12) 0.0873 calculate D2E/DX2 analytically ! ! D49 D(8,7,11,13) 168.5457 calculate D2E/DX2 analytically ! ! D50 D(9,7,11,12) -168.2555 calculate D2E/DX2 analytically ! ! D51 D(9,7,11,13) 0.2029 calculate D2E/DX2 analytically ! ! D52 D(1,9,17,16) 64.2816 calculate D2E/DX2 analytically ! ! D53 D(1,9,17,22) 179.1886 calculate D2E/DX2 analytically ! ! D54 D(7,9,17,16) -57.3995 calculate D2E/DX2 analytically ! ! D55 D(7,9,17,22) 57.5075 calculate D2E/DX2 analytically ! ! D56 D(10,9,17,16) -179.4698 calculate D2E/DX2 analytically ! ! D57 D(10,9,17,22) -64.5629 calculate D2E/DX2 analytically ! ! D58 D(1,9,20,3) -16.1006 calculate D2E/DX2 analytically ! ! D59 D(7,9,20,3) -139.7148 calculate D2E/DX2 analytically ! ! D60 D(10,9,20,3) 101.0414 calculate D2E/DX2 analytically ! ! D61 D(7,11,13,2) 32.5416 calculate D2E/DX2 analytically ! ! D62 D(7,11,13,14) -168.3597 calculate D2E/DX2 analytically ! ! D63 D(7,11,13,16) -65.5763 calculate D2E/DX2 analytically ! ! D64 D(12,11,13,2) -159.2591 calculate D2E/DX2 analytically ! ! D65 D(12,11,13,14) -0.1604 calculate D2E/DX2 analytically ! ! D66 D(12,11,13,16) 102.623 calculate D2E/DX2 analytically ! ! D67 D(2,13,16,17) -63.9993 calculate D2E/DX2 analytically ! ! D68 D(2,13,16,19) 70.0136 calculate D2E/DX2 analytically ! ! D69 D(2,13,16,23) -178.8975 calculate D2E/DX2 analytically ! ! D70 D(11,13,16,17) 57.6999 calculate D2E/DX2 analytically ! ! D71 D(11,13,16,19) -168.2872 calculate D2E/DX2 analytically ! ! D72 D(11,13,16,23) -57.1984 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,17) 179.7728 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,19) -46.2143 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,23) 64.8745 calculate D2E/DX2 analytically ! ! D76 D(18,15,22,17) 109.795 calculate D2E/DX2 analytically ! ! D77 D(21,15,22,17) -123.0511 calculate D2E/DX2 analytically ! ! D78 D(23,15,22,17) -7.0357 calculate D2E/DX2 analytically ! ! D79 D(18,15,23,16) -110.0188 calculate D2E/DX2 analytically ! ! D80 D(21,15,23,16) 122.863 calculate D2E/DX2 analytically ! ! D81 D(22,15,23,16) 6.85 calculate D2E/DX2 analytically ! ! D82 D(13,16,17,9) -0.1849 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,20) 99.6455 calculate D2E/DX2 analytically ! ! D84 D(13,16,17,22) -109.268 calculate D2E/DX2 analytically ! ! D85 D(19,16,17,9) -98.7425 calculate D2E/DX2 analytically ! ! D86 D(19,16,17,20) 1.0879 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,22) 152.1745 calculate D2E/DX2 analytically ! ! D88 D(23,16,17,9) 108.7649 calculate D2E/DX2 analytically ! ! D89 D(23,16,17,20) -151.4047 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,22) -0.3181 calculate D2E/DX2 analytically ! ! D91 D(13,16,19,5) -44.104 calculate D2E/DX2 analytically ! ! D92 D(17,16,19,5) 64.5959 calculate D2E/DX2 analytically ! ! D93 D(23,16,19,5) -143.346 calculate D2E/DX2 analytically ! ! D94 D(13,16,23,15) 109.3483 calculate D2E/DX2 analytically ! ! D95 D(17,16,23,15) -4.1519 calculate D2E/DX2 analytically ! ! D96 D(19,16,23,15) -163.0704 calculate D2E/DX2 analytically ! ! D97 D(16,17,20,3) -65.9257 calculate D2E/DX2 analytically ! ! D98 D(22,17,20,3) 143.4395 calculate D2E/DX2 analytically ! ! D99 D(9,17,22,15) -109.1492 calculate D2E/DX2 analytically ! ! D100 D(16,17,22,15) 4.6564 calculate D2E/DX2 analytically ! ! D101 D(20,17,22,15) 162.4409 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -2.074282 -0.784028 -0.565426 2 6 0 -2.085018 0.757830 -0.579406 3 1 0 -2.000140 -1.178067 -1.595935 4 1 0 -3.050011 -1.152405 -0.180405 5 1 0 -2.009059 1.134324 -1.616376 6 1 0 -3.068691 1.119388 -0.208244 7 6 0 -0.584376 -0.698663 1.449918 8 1 0 -0.081575 -1.219718 2.259394 9 6 0 -0.994893 -1.360704 0.318609 10 1 0 -0.831865 -2.433516 0.215326 11 6 0 -0.595904 0.726630 1.438987 12 1 0 -0.100194 1.267559 2.239994 13 6 0 -1.020418 1.365458 0.300657 14 1 0 -0.869811 2.437629 0.177501 15 6 0 2.409826 0.008056 0.318809 16 6 0 0.628886 0.683976 -0.973645 17 6 0 0.629957 -0.698905 -0.959588 18 1 0 2.260760 0.016845 1.406374 19 1 0 0.249317 1.417026 -1.656747 20 1 0 0.262339 -1.442764 -1.638646 21 1 0 3.449947 0.008540 -0.030373 22 8 0 1.747939 -1.162978 -0.232268 23 8 0 1.740349 1.166385 -0.250901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541959 0.000000 3 H 1.105763 2.188203 0.000000 4 H 1.111751 2.177019 1.762559 0.000000 5 H 2.188338 1.105814 2.312499 2.893911 0.000000 6 H 2.177021 1.111799 2.888908 2.272040 1.762350 7 C 2.507732 2.914010 3.392851 2.990517 3.846001 8 H 3.484295 3.997908 4.306529 3.843015 4.927302 9 C 1.509687 2.546172 2.170105 2.125068 3.316303 10 H 2.207710 3.519472 2.494331 2.591914 4.179761 11 C 2.912964 2.508455 3.848441 3.489390 3.390939 12 H 3.997051 3.485451 4.930034 4.518404 4.305009 13 C 2.545785 1.509005 3.320608 3.269603 2.169297 14 H 3.518773 2.207116 4.182819 4.215414 2.492887 15 C 4.638587 4.644628 4.951862 5.604079 4.953783 16 C 3.103030 2.743384 3.281193 4.187578 2.752212 17 C 2.734139 3.104465 2.748080 3.788793 3.279711 18 H 4.829284 4.835097 5.347611 5.664742 5.349498 19 H 3.381528 2.654114 3.434860 4.434763 2.276359 20 H 2.654342 3.387431 2.278311 3.630763 3.435277 21 H 5.606385 5.612371 5.793312 6.604525 5.795131 22 O 3.855382 4.301345 3.988472 4.798242 4.616101 23 O 4.295864 3.861122 4.614849 5.322528 3.990440 6 7 8 9 10 6 H 0.000000 7 C 3.496660 0.000000 8 H 4.525872 1.086075 0.000000 9 C 3.275526 1.373566 2.149575 0.000000 10 H 4.219707 2.143638 2.492881 1.090033 0.000000 11 C 2.997049 1.425382 2.173907 2.402374 3.396991 12 H 3.850688 2.173633 2.487422 3.376385 4.281656 13 C 2.124842 2.402401 3.376568 2.726341 3.804607 14 H 2.592611 3.396593 4.281563 3.803011 4.871440 15 C 5.614890 3.277820 3.388271 3.669552 4.059624 16 C 3.800986 3.042590 3.818553 2.913296 3.642280 17 C 4.189356 2.698208 3.337569 2.170692 2.554647 18 H 5.676763 2.934050 2.782672 3.698669 4.121552 19 H 3.632620 3.850007 4.732660 3.628481 4.415913 20 H 4.439193 3.287832 3.919533 2.327706 2.369828 21 H 6.615003 4.355130 4.384438 4.664035 4.935374 22 O 5.330075 2.912908 3.091718 2.804583 2.910326 23 O 4.809459 3.431550 3.913371 3.767236 4.448926 11 12 13 14 15 11 C 0.000000 12 H 1.086253 0.000000 13 C 1.372628 2.148819 0.000000 14 H 2.143336 2.493041 1.089679 0.000000 15 C 3.287181 3.402573 3.689098 4.083970 0.000000 16 C 2.706053 3.346581 2.192822 2.578086 2.301967 17 C 3.047630 3.825889 2.928062 3.657885 2.302613 18 H 2.943703 2.798805 3.715844 4.143766 1.097768 19 H 3.282471 3.915238 2.333734 2.378769 3.248972 20 H 3.861952 4.745643 3.645884 4.431434 3.247801 21 H 4.363895 4.398090 4.683478 4.960241 1.097169 22 O 3.443445 3.928764 3.786925 4.470447 1.453651 23 O 2.916708 3.098773 2.822354 2.934710 1.454130 16 17 18 19 20 16 C 0.000000 17 C 1.382953 0.000000 18 H 2.961852 2.961350 0.000000 19 H 1.071477 2.260107 3.922897 0.000000 20 H 2.258231 1.072189 3.923811 2.859877 0.000000 21 H 3.050305 3.052255 1.865067 3.856547 3.854046 22 O 2.283234 1.412176 2.083294 3.306271 2.064749 23 O 1.410825 2.283531 2.082986 2.064558 3.304241 21 22 23 21 H 0.000000 22 O 2.076065 0.000000 23 O 2.076527 2.329450 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.074282 0.784028 -0.565426 2 6 0 2.085018 -0.757830 -0.579406 3 1 0 2.000140 1.178067 -1.595935 4 1 0 3.050011 1.152405 -0.180405 5 1 0 2.009059 -1.134324 -1.616376 6 1 0 3.068691 -1.119388 -0.208244 7 6 0 0.584376 0.698663 1.449918 8 1 0 0.081575 1.219718 2.259394 9 6 0 0.994893 1.360704 0.318609 10 1 0 0.831864 2.433516 0.215326 11 6 0 0.595904 -0.726630 1.438987 12 1 0 0.100194 -1.267559 2.239994 13 6 0 1.020418 -1.365458 0.300657 14 1 0 0.869811 -2.437629 0.177501 15 6 0 -2.409826 -0.008056 0.318809 16 6 0 -0.628886 -0.683976 -0.973645 17 6 0 -0.629957 0.698905 -0.959588 18 1 0 -2.260760 -0.016845 1.406374 19 1 0 -0.249317 -1.417026 -1.656747 20 1 0 -0.262339 1.442764 -1.638646 21 1 0 -3.449947 -0.008541 -0.030373 22 8 0 -1.747939 1.162978 -0.232268 23 8 0 -1.740349 -1.166385 -0.250901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522654 1.0814283 0.9923154 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.919824396361 1.481598799445 -1.068500311458 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.940112992713 -1.432090552896 -1.094918682796 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 3.779716194508 2.226224571242 -3.015880098932 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 5.763684867632 2.177730757353 -0.340916066049 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.796571406643 -2.143561128035 -3.054507990815 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 5.798985683474 -2.115335837237 -0.393524151862 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 1.104310120112 1.320281848255 2.739947912096 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.154153762954 2.304932936488 4.269635863240 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 1.880074609781 2.571358159212 0.602083730427 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 1.571995992267 4.598678978779 0.406907146244 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 1.126095342018 -1.373131577151 2.719291315737 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 0.189339374903 -2.395339404141 4.232975176262 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 28 - 31 1.928310747342 -2.580341406446 0.568159366890 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 32 - 32 1.643705108962 -4.606451012575 0.335428255268 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -4.553911418812 -0.015224478999 0.602461675654 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -1.188422342017 -1.292527593149 -1.839922423699 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -1.190446684091 1.320738770877 -1.813358543449 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -4.272217500257 -0.031833233971 2.657661677365 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -0.471140647389 -2.677791212613 -3.130798124525 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -0.495749582148 2.726428680758 -3.096592191794 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -6.519455253720 -0.016139441441 -0.057396674880 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 -3.303126635052 2.197709286473 -0.438922932479 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -3.288782863482 -2.204148845159 -0.474134199513 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1759542722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.741563870537E-02 A.U. after 18 cycles NFock= 17 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.04D-03 Max=3.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=9.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.22D-05 Max=4.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.60D-06 Max=9.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.96D-06 Max=2.61D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.79D-07 Max=6.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.07D-07 Max=9.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.41D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=1.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16716 -1.08738 -1.05782 -0.96512 -0.95399 Alpha occ. eigenvalues -- -0.94824 -0.86981 -0.80234 -0.79036 -0.76429 Alpha occ. eigenvalues -- -0.65909 -0.63386 -0.62254 -0.60095 -0.58314 Alpha occ. eigenvalues -- -0.56814 -0.55455 -0.53011 -0.50556 -0.49886 Alpha occ. eigenvalues -- -0.49281 -0.48499 -0.46361 -0.46253 -0.44410 Alpha occ. eigenvalues -- -0.43048 -0.42336 -0.38961 -0.31081 -0.29973 Alpha virt. eigenvalues -- 0.01715 0.02255 0.06108 0.08311 0.08796 Alpha virt. eigenvalues -- 0.11234 0.14371 0.14856 0.16301 0.17065 Alpha virt. eigenvalues -- 0.17281 0.18382 0.18454 0.18885 0.19189 Alpha virt. eigenvalues -- 0.20340 0.20831 0.20861 0.21227 0.21764 Alpha virt. eigenvalues -- 0.22016 0.22673 0.23037 0.23530 0.24053 Alpha virt. eigenvalues -- 0.24158 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16716 -1.08738 -1.05782 -0.96512 -0.95399 1 1 C 1S 0.05287 0.35886 0.01540 0.13580 0.36686 2 1PX -0.01978 -0.06108 -0.00828 0.00690 0.05716 3 1PY -0.00826 -0.05606 0.01121 -0.01897 -0.07522 4 1PZ 0.00945 0.05301 0.00312 -0.05358 -0.03796 5 2 C 1S 0.05259 0.35816 -0.01951 0.12685 0.38238 6 1PX -0.01964 -0.06139 0.00847 0.00928 0.05200 7 1PY 0.00799 0.05467 0.01061 0.02539 0.06743 8 1PZ 0.00955 0.05405 -0.00350 -0.05514 -0.03345 9 3 H 1S 0.02172 0.13669 0.00908 0.08897 0.16676 10 4 H 1S 0.01714 0.13861 0.00587 0.05173 0.17153 11 5 H 1S 0.02163 0.13645 -0.01062 0.08471 0.17393 12 6 H 1S 0.01702 0.13818 -0.00754 0.04789 0.17889 13 7 C 1S 0.07839 0.31590 0.02246 -0.31870 -0.29265 14 1PX -0.00647 0.04477 -0.00303 0.00198 0.03111 15 1PY -0.01393 -0.05016 0.01750 0.07434 0.05690 16 1PZ -0.03329 -0.10817 -0.01289 -0.00389 0.00420 17 8 H 1S 0.02589 0.09008 0.01121 -0.13312 -0.12548 18 9 C 1S 0.07896 0.34539 0.04730 -0.07085 -0.04563 19 1PX -0.01919 0.03144 -0.01566 0.03245 0.13076 20 1PY -0.02799 -0.10667 0.00258 0.03980 0.01735 21 1PZ -0.00106 0.01292 -0.00389 -0.13872 -0.12754 22 10 H 1S 0.02796 0.11109 0.02670 -0.00726 -0.01756 23 11 C 1S 0.07780 0.31569 -0.02542 -0.32787 -0.27907 24 1PX -0.00650 0.04409 0.00210 0.00171 0.03410 25 1PY 0.01476 0.05271 0.01657 -0.06787 -0.06596 26 1PZ -0.03265 -0.10698 0.01397 -0.00102 -0.00294 27 12 H 1S 0.02558 0.09001 -0.01197 -0.13701 -0.11970 28 13 C 1S 0.07752 0.34398 -0.04989 -0.08930 -0.01714 29 1PX -0.01889 0.02938 0.01452 0.03371 0.13176 30 1PY 0.02765 0.10722 0.00135 -0.03677 -0.01425 31 1PZ -0.00045 0.01454 0.00360 -0.13942 -0.12777 32 14 H 1S 0.02727 0.11036 -0.02712 -0.01598 -0.00398 33 15 C 1S 0.32532 -0.12433 0.00195 -0.34429 0.27287 34 1PX 0.15282 -0.02551 -0.00026 0.02613 -0.02847 35 1PY 0.00107 0.00065 0.24774 -0.00079 0.00207 36 1PZ -0.11648 0.03757 0.00160 -0.03174 -0.00235 37 16 C 1S 0.30191 0.08020 -0.15894 0.36300 -0.23170 38 1PX -0.13626 0.09790 0.11861 0.00718 -0.00123 39 1PY 0.07232 0.01830 0.11665 0.08368 -0.05809 40 1PZ 0.09899 -0.00603 -0.07689 -0.05691 0.00200 41 17 C 1S 0.30139 0.08316 0.15959 0.36581 -0.23643 42 1PX -0.13544 0.09739 -0.12023 0.00876 -0.00406 43 1PY -0.07496 -0.01590 0.11383 -0.08049 0.05462 44 1PZ 0.09667 -0.00499 0.07840 -0.05919 0.00304 45 18 H 1S 0.10519 -0.03412 0.00067 -0.17069 0.11011 46 19 H 1S 0.07472 0.05846 -0.06781 0.16233 -0.08131 47 20 H 1S 0.07484 0.05946 0.06769 0.16546 -0.08590 48 21 H 1S 0.09803 -0.04830 0.00069 -0.15843 0.13340 49 22 O 1S 0.46640 -0.14460 0.62425 -0.06292 0.07688 50 1PX 0.06543 0.03406 0.06094 0.17076 -0.14375 51 1PY -0.21007 0.05292 -0.08873 0.05033 -0.04728 52 1PZ -0.02854 -0.00893 -0.02921 -0.14383 0.09163 53 23 O 1S 0.46891 -0.15048 -0.62198 -0.05972 0.07064 54 1PX 0.06432 0.03331 -0.06080 0.16927 -0.14077 55 1PY 0.21130 -0.05333 -0.08781 -0.04606 0.04343 56 1PZ -0.02584 -0.00925 0.02875 -0.14399 0.09116 6 7 8 9 10 O O O O O Eigenvalues -- -0.94824 -0.86981 -0.80234 -0.79036 -0.76429 1 1 C 1S 0.25323 -0.05453 -0.03647 0.35454 -0.14201 2 1PX -0.06279 -0.02897 0.00495 0.02821 -0.16493 3 1PY 0.14246 0.00735 -0.02158 0.19086 0.15217 4 1PZ 0.05412 -0.01832 0.03633 -0.02839 0.11522 5 2 C 1S -0.23658 -0.05288 0.03968 -0.35232 -0.14448 6 1PX 0.06334 -0.02889 -0.00187 -0.02883 -0.16282 7 1PY 0.14740 -0.00842 -0.01764 0.19203 -0.15520 8 1PZ -0.05224 -0.01800 -0.03821 0.03066 0.11271 9 3 H 1S 0.11897 -0.00881 -0.04664 0.21136 -0.08942 10 4 H 1S 0.11890 -0.04026 -0.01050 0.20163 -0.09620 11 5 H 1S -0.11230 -0.00798 0.04818 -0.21003 -0.09010 12 6 H 1S -0.11063 -0.03925 0.01258 -0.20037 -0.09817 13 7 C 1S 0.22930 -0.03609 0.16481 -0.25331 -0.20532 14 1PX 0.03380 -0.02008 0.01303 0.02706 0.07859 15 1PY 0.16432 -0.00029 0.10491 -0.16707 0.22670 16 1PZ -0.09568 -0.00232 -0.00983 0.01379 -0.21155 17 8 H 1S 0.10118 -0.01107 0.09680 -0.16175 -0.14424 18 9 C 1S 0.45164 -0.02342 0.08924 -0.04091 0.36256 19 1PX 0.02124 -0.02764 0.00189 0.18811 -0.01443 20 1PY 0.01507 -0.00404 -0.01196 0.00660 0.13922 21 1PZ 0.02066 -0.02711 0.13170 -0.21893 -0.03140 22 10 H 1S 0.21422 -0.01038 0.02153 -0.02007 0.25144 23 11 C 1S -0.23602 -0.03451 -0.15975 0.25495 -0.20523 24 1PX -0.03505 -0.01962 -0.01597 -0.02426 0.08203 25 1PY 0.16102 -0.00115 0.10961 -0.16531 -0.22229 26 1PZ 0.09835 -0.00278 0.01498 -0.01416 -0.21502 27 12 H 1S -0.10398 -0.01039 -0.09400 0.16276 -0.14422 28 13 C 1S -0.45114 -0.02111 -0.09718 0.03644 0.36172 29 1PX -0.01430 -0.02694 0.00005 -0.18723 -0.01479 30 1PY 0.01476 0.00329 -0.00576 0.00221 -0.13899 31 1PZ -0.02295 -0.02595 -0.12986 0.22034 -0.03393 32 14 H 1S -0.21437 -0.00887 -0.02776 0.01674 0.25152 33 15 C 1S 0.01616 0.45318 0.00031 0.00025 0.04401 34 1PX -0.00153 -0.09938 -0.00097 -0.00075 -0.02693 35 1PY -0.06680 -0.00181 0.27093 0.10362 0.00367 36 1PZ 0.00071 0.08119 0.00239 0.00017 0.01588 37 16 C 1S -0.09267 0.23950 0.33421 0.10422 -0.03314 38 1PX -0.04871 0.12815 -0.01586 -0.01596 0.05761 39 1PY 0.05412 0.21664 -0.23152 -0.07157 -0.08137 40 1PZ 0.00046 -0.09699 -0.04122 0.01044 0.02541 41 17 C 1S 0.06462 0.23968 -0.33238 -0.10321 -0.04077 42 1PX 0.05044 0.12868 0.01749 0.01627 0.05946 43 1PY 0.06115 -0.21416 -0.23353 -0.07192 0.07570 44 1PZ 0.00392 -0.10109 0.03766 -0.01344 0.02839 45 18 H 1S 0.00759 0.23866 0.00033 -0.00040 0.01994 46 19 H 1S -0.08167 0.09359 0.25659 0.05854 0.02666 47 20 H 1S 0.07013 0.09374 -0.25632 -0.05771 0.02027 48 21 H 1S 0.00774 0.24085 0.00017 0.00044 0.03316 49 22 O 1S -0.09219 -0.37044 0.11280 0.04845 0.03464 50 1PX 0.04429 -0.10442 -0.28944 -0.11964 -0.02030 51 1PY 0.01989 -0.17015 -0.06444 -0.02381 0.03352 52 1PZ -0.01618 0.08085 0.22326 0.07085 0.03671 53 23 O 1S 0.09638 -0.36867 -0.11529 -0.04831 0.03268 54 1PX -0.06028 -0.10577 0.29028 0.11865 -0.01213 55 1PY 0.02385 0.16861 -0.05822 -0.02151 -0.03585 56 1PZ 0.02923 0.08438 -0.22514 -0.07244 0.02909 11 12 13 14 15 O O O O O Eigenvalues -- -0.65909 -0.63386 -0.62254 -0.60095 -0.58314 1 1 C 1S 0.00703 0.01699 -0.00775 -0.17419 0.00268 2 1PX 0.00086 0.06681 -0.17527 -0.17838 0.25249 3 1PY -0.06319 0.07524 -0.13958 -0.06813 -0.01856 4 1PZ 0.15899 -0.14242 0.00845 0.07113 0.25287 5 2 C 1S 0.00482 0.01681 -0.00447 0.17439 0.00483 6 1PX -0.00100 0.06801 -0.17431 0.17828 0.25399 7 1PY 0.06122 -0.07163 0.13569 -0.06487 0.01696 8 1PZ 0.16046 -0.14346 0.01011 -0.07626 0.25282 9 3 H 1S -0.11825 0.10810 -0.03326 -0.13389 -0.17952 10 4 H 1S 0.02377 0.03244 -0.13587 -0.18499 0.20885 11 5 H 1S -0.11965 0.10755 -0.03022 0.13564 -0.17928 12 6 H 1S 0.02143 0.03322 -0.13292 0.18433 0.21030 13 7 C 1S -0.05431 -0.00849 -0.04454 -0.21839 -0.01743 14 1PX 0.10468 -0.15516 0.02940 0.05011 0.07514 15 1PY -0.02498 0.11620 -0.16926 -0.11643 0.05132 16 1PZ -0.16443 0.12598 -0.17902 -0.14126 -0.03148 17 8 H 1S -0.14276 0.14244 -0.16629 -0.23197 -0.02888 18 9 C 1S 0.02690 0.00810 -0.05191 0.21727 -0.01599 19 1PX 0.05918 -0.08523 -0.03365 -0.04365 0.05302 20 1PY -0.14117 0.18684 -0.24846 0.17422 -0.00198 21 1PZ 0.05582 -0.03845 -0.07264 -0.13866 0.11725 22 10 H 1S -0.09166 0.13365 -0.17485 0.24109 -0.02061 23 11 C 1S -0.05575 -0.00629 -0.03909 0.21888 -0.01423 24 1PX 0.10472 -0.15315 0.02654 -0.04905 0.07645 25 1PY 0.02982 -0.12201 0.16934 -0.11996 -0.05108 26 1PZ -0.16411 0.12480 -0.17418 0.14112 -0.03127 27 12 H 1S -0.14388 0.14421 -0.16160 0.23330 -0.02659 28 13 C 1S 0.02865 0.00777 -0.05591 -0.21637 -0.01742 29 1PX 0.05670 -0.08171 -0.03587 0.04083 0.05553 30 1PY 0.13908 -0.18769 0.25242 0.17092 0.00659 31 1PZ 0.05644 -0.03954 -0.06448 0.14097 0.11906 32 14 H 1S -0.08927 0.13355 -0.17929 -0.23989 -0.02608 33 15 C 1S -0.09727 -0.00105 0.03091 -0.00060 0.12657 34 1PX 0.24601 0.30805 0.08374 -0.00121 -0.19956 35 1PY 0.00131 -0.00071 -0.00235 0.16450 -0.00273 36 1PZ -0.11942 0.32753 0.34850 -0.00543 0.28568 37 16 C 1S -0.06400 -0.01925 0.02624 -0.04225 0.04616 38 1PX -0.11604 0.00871 0.16655 -0.12055 -0.17583 39 1PY 0.25930 0.01327 -0.09222 0.03136 -0.15489 40 1PZ 0.20021 0.19602 0.05918 0.06368 0.03929 41 17 C 1S -0.06372 -0.01940 0.02728 0.03983 0.04618 42 1PX -0.11482 0.00943 0.16568 0.11946 -0.17645 43 1PY -0.26296 -0.01703 0.09146 0.03070 0.15392 44 1PZ 0.19601 0.19644 0.06144 -0.05977 0.04102 45 18 H 1S -0.11747 0.24037 0.24649 -0.00514 0.24513 46 19 H 1S -0.26027 -0.08079 0.06825 -0.10271 0.02278 47 20 H 1S -0.26018 -0.08205 0.06696 0.09834 0.02436 48 21 H 1S -0.18017 -0.25822 -0.10435 0.00148 0.14116 49 22 O 1S -0.15048 -0.07615 0.10018 -0.02607 -0.07444 50 1PX 0.06867 0.24237 0.10469 -0.14321 0.25359 51 1PY -0.26886 -0.06958 0.17590 -0.04410 0.09048 52 1PZ 0.02974 0.20615 0.20323 0.11932 -0.14567 53 23 O 1S -0.15071 -0.07580 0.10043 0.02292 -0.07478 54 1PX 0.06655 0.24347 0.10628 0.13960 0.25396 55 1PY 0.26940 0.06742 -0.17944 -0.03462 -0.08616 56 1PZ 0.03478 0.20506 0.20101 -0.12343 -0.14879 16 17 18 19 20 O O O O O Eigenvalues -- -0.56814 -0.55455 -0.53011 -0.50556 -0.49886 1 1 C 1S 0.03376 -0.01862 -0.00940 -0.03579 -0.04712 2 1PX 0.02765 0.19349 0.21347 0.07506 0.11691 3 1PY 0.00742 0.04694 -0.24664 0.01681 0.13109 4 1PZ -0.11255 0.24497 -0.21515 -0.21774 -0.10269 5 2 C 1S -0.03372 -0.01708 -0.00951 0.03421 -0.04893 6 1PX -0.03135 0.19692 0.21000 -0.07253 0.12191 7 1PY 0.00465 -0.04924 0.25335 0.01159 -0.12819 8 1PZ 0.11307 0.24374 -0.20988 0.21219 -0.11969 9 3 H 1S 0.10253 -0.16310 0.06846 0.13328 0.08726 10 4 H 1S 0.00870 0.18350 0.01874 -0.02064 0.05663 11 5 H 1S -0.10245 -0.16296 0.06677 -0.12900 0.09596 12 6 H 1S -0.01135 0.18524 0.02028 0.01892 0.05508 13 7 C 1S 0.09905 -0.00463 -0.00062 -0.02570 0.03883 14 1PX -0.07168 0.04622 -0.00179 -0.15362 0.11466 15 1PY 0.04893 0.05120 0.29803 0.01919 -0.12920 16 1PZ 0.09915 0.07364 -0.24410 0.24769 -0.15452 17 8 H 1S 0.14152 0.03943 -0.03113 0.18169 -0.15179 18 9 C 1S -0.12253 -0.01261 -0.01967 -0.07494 -0.01440 19 1PX -0.06012 0.08736 -0.27032 -0.10889 -0.03436 20 1PY -0.06139 0.03951 -0.03557 0.41398 -0.01431 21 1PZ -0.00264 0.05284 0.30195 -0.09458 0.10106 22 10 H 1S -0.09421 0.00750 -0.03021 0.28629 -0.01637 23 11 C 1S -0.09870 -0.00389 -0.00206 0.02743 0.03688 24 1PX 0.07038 0.04709 0.00504 0.16062 0.10314 25 1PY 0.05630 -0.05190 -0.29357 0.02744 0.13211 26 1PZ -0.09716 0.07344 -0.24966 -0.25191 -0.13836 27 12 H 1S -0.14214 0.04013 -0.03344 -0.18669 -0.14154 28 13 C 1S 0.12238 -0.01333 -0.01883 0.07461 -0.01849 29 1PX 0.06196 0.08928 -0.26936 0.10179 -0.04227 30 1PY -0.05867 -0.03750 0.02525 0.41499 -0.01113 31 1PZ -0.00288 0.05329 0.30362 0.10670 0.09427 32 14 H 1S 0.09310 0.00554 -0.02890 -0.28731 0.00010 33 15 C 1S 0.00039 -0.09115 -0.02103 0.00180 0.06182 34 1PX -0.00212 0.25644 -0.06178 0.01306 0.33931 35 1PY 0.32681 0.00228 0.00219 -0.07733 0.00511 36 1PZ 0.00484 0.06165 -0.03841 -0.00488 -0.07200 37 16 C 1S -0.17821 0.06499 0.01956 0.06085 -0.05130 38 1PX -0.20284 0.18532 0.06477 0.00477 -0.03841 39 1PY 0.11112 0.15487 0.06655 -0.02906 -0.33150 40 1PZ 0.21631 -0.20310 0.00841 -0.02524 -0.17855 41 17 C 1S 0.17793 0.06592 0.02181 -0.06459 -0.04681 42 1PX 0.20014 0.18682 0.06627 -0.00648 -0.04063 43 1PY 0.11683 -0.14974 -0.06566 -0.00675 0.33583 44 1PZ -0.21386 -0.20879 0.00710 0.01302 -0.17486 45 18 H 1S 0.00169 0.01673 -0.04860 -0.00096 0.00757 46 19 H 1S -0.30109 0.08469 -0.01418 0.04455 0.21825 47 20 H 1S 0.30050 0.08782 -0.01242 -0.02980 0.22193 48 21 H 1S 0.00047 -0.24092 0.04291 -0.00756 -0.20407 49 22 O 1S -0.07704 0.14051 0.04216 0.03804 -0.11017 50 1PX -0.26579 -0.22388 -0.05452 0.02336 -0.01138 51 1PY -0.11767 0.08032 0.06642 0.10767 -0.26533 52 1PZ 0.17075 0.24275 0.05090 0.01837 -0.02185 53 23 O 1S 0.07640 0.14200 0.04426 -0.04620 -0.10595 54 1PX 0.26903 -0.21879 -0.05338 -0.02612 -0.01217 55 1PY -0.11506 -0.08769 -0.07129 0.12808 0.25408 56 1PZ -0.17421 0.24191 0.04717 -0.01670 -0.01705 21 22 23 24 25 O O O O O Eigenvalues -- -0.49281 -0.48499 -0.46361 -0.46253 -0.44410 1 1 C 1S -0.07195 -0.00188 0.02537 0.01065 -0.01198 2 1PX 0.17185 -0.02643 -0.18326 -0.18459 0.30422 3 1PY 0.38930 -0.00804 -0.01668 0.06849 -0.00684 4 1PZ -0.14346 0.03860 -0.19917 -0.16923 0.21859 5 2 C 1S -0.07135 0.00237 -0.02771 0.00117 0.01199 6 1PX 0.17696 0.02370 0.23998 -0.10043 -0.30156 7 1PY -0.38401 -0.00187 0.01029 -0.06909 -0.00423 8 1PZ 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H 0.132925 11 C -0.170678 12 H 0.143129 13 C -0.104358 14 H 0.133006 15 C 0.212985 16 C -0.000620 17 C 0.000367 18 H 0.126329 19 H 0.179825 20 H 0.179505 21 H 0.127469 22 O -0.423548 23 O -0.421664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007972 2 C 0.008869 7 C -0.031290 9 C 0.032702 11 C -0.027550 13 C 0.028647 15 C 0.466783 16 C 0.179205 17 C 0.179872 22 O -0.423548 23 O -0.421664 APT charges: 1 1 C -0.263724 2 C -0.262659 3 H 0.129064 4 H 0.142632 5 H 0.129011 6 H 0.142517 7 C -0.174684 8 H 0.143395 9 C -0.100223 10 H 0.132925 11 C -0.170678 12 H 0.143129 13 C -0.104358 14 H 0.133006 15 C 0.212985 16 C -0.000620 17 C 0.000367 18 H 0.126329 19 H 0.179825 20 H 0.179505 21 H 0.127469 22 O -0.423548 23 O -0.421664 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007972 2 C 0.008869 7 C -0.031290 9 C 0.032702 11 C -0.027550 13 C 0.028647 15 C 0.466783 16 C 0.179205 17 C 0.179872 22 O -0.423548 23 O -0.421664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1366 Y= 0.0090 Z= -0.8341 Tot= 1.4098 N-N= 3.821759542722D+02 E-N=-6.880974926551D+02 KE=-3.753857367744D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167161 -1.025660 2 O -1.087378 -1.118533 3 O -1.057823 -0.868585 4 O -0.965117 -0.964556 5 O -0.953993 -0.973986 6 O -0.948236 -0.986403 7 O -0.869812 -0.802863 8 O -0.802339 -0.744394 9 O -0.790364 -0.811741 10 O -0.764291 -0.794369 11 O -0.659095 -0.634898 12 O -0.633860 -0.604864 13 O -0.622538 -0.605879 14 O -0.600948 -0.640397 15 O -0.583137 -0.550694 16 O -0.568138 -0.542822 17 O -0.554548 -0.509744 18 O -0.530112 -0.500218 19 O -0.505564 -0.530099 20 O -0.498860 -0.479891 21 O -0.492807 -0.497185 22 O -0.484992 -0.338419 23 O -0.463609 -0.419516 24 O -0.462525 -0.470300 25 O -0.444099 -0.400239 26 O -0.430484 -0.450453 27 O -0.423358 -0.446023 28 O -0.389615 -0.387834 29 O -0.310807 -0.373054 30 O -0.299728 -0.295668 31 V 0.017146 -0.302206 32 V 0.022549 -0.281596 33 V 0.061079 -0.190095 34 V 0.083111 -0.150751 35 V 0.087960 -0.258502 36 V 0.112342 -0.134196 37 V 0.143715 -0.214619 38 V 0.148561 -0.228259 39 V 0.163007 -0.126829 40 V 0.170653 -0.190386 41 V 0.172810 -0.221480 42 V 0.183821 -0.199479 43 V 0.184541 -0.270866 44 V 0.188848 -0.271246 45 V 0.191894 -0.245544 46 V 0.203400 -0.223306 47 V 0.208314 -0.240976 48 V 0.208608 -0.253087 49 V 0.212275 -0.252910 50 V 0.217644 -0.270440 51 V 0.220157 -0.264722 52 V 0.226725 -0.262598 53 V 0.230374 -0.258285 54 V 0.235301 -0.242530 55 V 0.240526 -0.244442 56 V 0.241577 -0.215612 Total kinetic energy from orbitals=-3.753857367744D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.381 -0.079 82.397 -5.612 0.303 66.114 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 -0.000008070 0.000001419 -0.000006407 2 6 -0.000043015 -0.000008544 0.000020788 3 1 0.000000722 0.000000525 0.000004751 4 1 0.000003802 -0.000000524 -0.000000588 5 1 0.000019591 -0.000003145 -0.000009945 6 1 0.000003297 -0.000005003 0.000003508 7 6 -0.000009847 -0.000009716 0.000003006 8 1 -0.000000807 -0.000000606 -0.000000892 9 6 -0.011236289 -0.004575634 0.008829453 10 1 0.000002390 0.000002390 -0.000000499 11 6 0.000012795 -0.000007586 0.000006743 12 1 -0.000000187 -0.000001576 0.000004141 13 6 -0.010775565 0.004486061 0.008308080 14 1 -0.000002959 -0.000006553 -0.000000935 15 6 0.000005109 -0.000027921 -0.000002885 16 6 0.010842990 -0.004427299 -0.008300976 17 6 0.011219727 0.004569441 -0.008825891 18 1 0.000001610 0.000001667 -0.000001489 19 1 -0.000012668 0.000003019 -0.000014880 20 1 0.000000584 0.000005366 0.000001117 21 1 -0.000001449 -0.000000213 0.000000777 22 8 0.000016703 0.000007658 0.000008785 23 8 -0.000038465 -0.000003224 -0.000025763 ------------------------------------------------------------------- Cartesian Forces: Max 0.011236289 RMS 0.003532776 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011861828 RMS 0.001300091 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 --- -0.04140 0.00080 0.00245 0.00402 0.00476 Eigenvalues --- 0.00581 0.00842 0.00950 0.01148 0.01291 Eigenvalues --- 0.01498 0.01604 0.01734 0.01929 0.02119 Eigenvalues --- 0.02277 0.02413 0.02572 0.02818 0.02971 Eigenvalues --- 0.03157 0.03528 0.03929 0.04499 0.04863 Eigenvalues --- 0.04977 0.05162 0.05409 0.05699 0.05815 Eigenvalues --- 0.06741 0.07127 0.08509 0.08859 0.08905 Eigenvalues --- 0.10220 0.10258 0.10422 0.11790 0.18568 Eigenvalues --- 0.20911 0.21712 0.22641 0.23055 0.23827 Eigenvalues --- 0.24073 0.25119 0.25454 0.26354 0.26446 Eigenvalues --- 0.26700 0.27571 0.28110 0.29255 0.29995 Eigenvalues --- 0.30484 0.32128 0.33092 0.35683 0.42050 Eigenvalues --- 0.52046 0.52687 0.59510 Eigenvectors required to have negative eigenvalues: R19 R14 D89 R15 D87 1 0.54113 0.49363 -0.18565 0.18470 0.16219 D83 D101 D85 D97 D96 1 -0.14852 0.14633 0.13700 0.12883 -0.12162 RFO step: Lambda0=4.960564972D-03 Lambda=-1.78900170D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01828429 RMS(Int)= 0.00104188 Iteration 2 RMS(Cart)= 0.00076933 RMS(Int)= 0.00064665 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00064665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91388 0.00040 0.00000 0.00117 0.00159 2.91547 R2 2.08959 0.00009 0.00000 0.00001 -0.00006 2.08953 R3 2.10090 0.00000 0.00000 -0.00139 -0.00139 2.09952 R4 2.85289 -0.00056 0.00000 0.00246 0.00204 2.85493 R5 2.08969 0.00084 0.00000 0.00007 -0.00006 2.08962 R6 2.10100 0.00000 0.00000 -0.00134 -0.00134 2.09966 R7 2.85161 -0.00040 0.00000 0.00249 0.00171 2.85332 R8 4.30538 0.00079 0.00000 0.07962 0.08028 4.38566 R9 4.30170 0.00205 0.00000 0.08106 0.08184 4.38354 R10 2.05238 0.00000 0.00000 -0.00036 -0.00036 2.05203 R11 2.59566 0.00073 0.00000 0.02911 0.02922 2.62489 R12 2.69358 0.00114 0.00000 -0.03467 -0.03437 2.65921 R13 2.05986 0.00000 0.00000 -0.00061 -0.00061 2.05926 R14 4.10201 0.00961 0.00000 -0.10667 -0.10779 3.99422 R15 4.39873 0.00439 0.00000 0.03287 0.03327 4.43199 R16 2.05272 0.00000 0.00000 -0.00033 -0.00033 2.05239 R17 2.59389 0.00036 0.00000 0.02868 0.02884 2.62273 R18 2.05920 -0.00001 0.00000 -0.00082 -0.00082 2.05838 R19 4.14383 0.01186 0.00000 -0.10968 -0.11017 4.03366 R20 2.07448 0.00000 0.00000 0.00019 0.00019 2.07467 R21 2.07335 0.00000 0.00000 0.00009 0.00009 2.07344 R22 2.74700 -0.00030 0.00000 -0.00227 -0.00259 2.74442 R23 2.74791 -0.00028 0.00000 -0.00170 -0.00201 2.74590 R24 2.61340 -0.00116 0.00000 0.03139 0.03106 2.64446 R25 2.02480 0.00043 0.00000 0.00293 0.00317 2.02797 R26 2.66607 0.00007 0.00000 0.00001 0.00015 2.66622 R27 2.02614 -0.00100 0.00000 0.00168 0.00213 2.02827 R28 2.66863 0.00015 0.00000 0.00107 0.00120 2.66982 A1 1.92660 0.00033 0.00000 0.00069 0.00103 1.92763 A2 1.90536 -0.00008 0.00000 0.00186 0.00203 1.90739 A3 1.97387 0.00010 0.00000 -0.00757 -0.00798 1.96589 A4 1.83747 0.00006 0.00000 0.00227 0.00234 1.83981 A5 1.94085 -0.00035 0.00000 -0.00210 -0.00236 1.93849 A6 1.87353 -0.00006 0.00000 0.00583 0.00590 1.87943 A7 1.92673 -0.00029 0.00000 0.00014 0.00050 1.92724 A8 1.90531 -0.00022 0.00000 0.00159 0.00178 1.90709 A9 1.97408 0.00068 0.00000 -0.00684 -0.00707 1.96701 A10 1.83704 0.00046 0.00000 0.00286 0.00299 1.84003 A11 1.94050 -0.00018 0.00000 -0.00205 -0.00248 1.93803 A12 1.87397 -0.00047 0.00000 0.00527 0.00522 1.87919 A13 1.69658 0.00112 0.00000 -0.00184 -0.00194 1.69465 A14 1.69820 0.00219 0.00000 -0.00017 -0.00031 1.69789 A15 2.11881 -0.00014 0.00000 -0.00914 -0.00894 2.10988 A16 2.08196 -0.00013 0.00000 0.01634 0.01652 2.09848 A17 2.06374 0.00030 0.00000 -0.00584 -0.00628 2.05747 A18 2.10816 -0.00027 0.00000 -0.01614 -0.01713 2.09103 A19 2.01241 0.00017 0.00000 0.00282 0.00232 2.01473 A20 1.64478 -0.00076 0.00000 0.02170 0.02164 1.66642 A21 1.47792 -0.00024 0.00000 0.01643 0.01658 1.49450 A22 2.10333 0.00017 0.00000 -0.00908 -0.00974 2.09359 A23 1.68537 0.00081 0.00000 0.02955 0.03036 1.71574 A24 2.15091 -0.00005 0.00000 0.03092 0.03067 2.18158 A25 1.70350 -0.00030 0.00000 0.00960 0.00917 1.71267 A26 1.37439 0.00020 0.00000 0.01436 0.01480 1.38919 A27 2.08128 0.00009 0.00000 0.01639 0.01656 2.09784 A28 2.06489 -0.00012 0.00000 -0.00614 -0.00653 2.05837 A29 2.11871 0.00005 0.00000 -0.00888 -0.00871 2.11000 A30 2.11116 -0.00027 0.00000 -0.01608 -0.01712 2.09404 A31 2.01285 0.00007 0.00000 0.00303 0.00245 2.01530 A32 1.63742 -0.00124 0.00000 0.02241 0.02225 1.65967 A33 2.10472 0.00032 0.00000 -0.00820 -0.00873 2.09599 A34 1.67567 0.00109 0.00000 0.03076 0.03140 1.70707 A35 1.70737 -0.00030 0.00000 0.00683 0.00677 1.71414 A36 2.03088 0.00000 0.00000 -0.00026 -0.00026 2.03062 A37 1.89673 -0.00006 0.00000 0.00131 0.00147 1.89820 A38 1.89574 -0.00004 0.00000 0.00100 0.00116 1.89689 A39 1.88742 0.00020 0.00000 -0.00121 -0.00119 1.88623 A40 1.88748 0.00017 0.00000 -0.00142 -0.00139 1.88609 A41 1.85829 -0.00030 0.00000 0.00066 0.00023 1.85852 A42 1.88119 -0.00115 0.00000 -0.00076 -0.00080 1.88039 A43 1.46201 -0.00020 0.00000 0.07063 0.07210 1.53410 A44 1.76051 0.00082 0.00000 0.02177 0.02146 1.78197 A45 2.33349 0.00026 0.00000 -0.03099 -0.03352 2.29997 A46 1.91357 0.00012 0.00000 -0.00635 -0.00655 1.90702 A47 1.95168 -0.00004 0.00000 -0.00388 -0.00646 1.94522 A48 1.88627 0.00029 0.00000 0.00090 0.00069 1.88696 A49 1.76108 0.00072 0.00000 0.02121 0.02090 1.78198 A50 2.32820 0.00084 0.00000 -0.03052 -0.03301 2.29519 A51 1.91182 -0.00007 0.00000 -0.00712 -0.00728 1.90454 A52 1.94942 -0.00021 0.00000 -0.00469 -0.00708 1.94234 A53 1.82883 0.00003 0.00000 -0.04964 -0.05085 1.77797 A54 0.98096 -0.00089 0.00000 -0.01376 -0.01394 0.96702 A55 1.82142 0.00134 0.00000 -0.04688 -0.04825 1.77317 A56 1.86605 0.00019 0.00000 0.00431 0.00443 1.87049 A57 1.86610 0.00010 0.00000 0.00420 0.00434 1.87044 D1 -0.00695 -0.00006 0.00000 0.00019 0.00014 -0.00680 D2 2.00435 0.00021 0.00000 0.00461 0.00506 2.00942 D3 -2.19372 -0.00010 0.00000 0.00798 0.00833 -2.18539 D4 -2.01872 -0.00027 0.00000 -0.00400 -0.00444 -2.02315 D5 -0.00741 0.00000 0.00000 0.00043 0.00048 -0.00693 D6 2.07770 -0.00031 0.00000 0.00379 0.00375 2.08145 D7 2.18001 -0.00020 0.00000 -0.00779 -0.00815 2.17186 D8 -2.09187 0.00007 0.00000 -0.00336 -0.00323 -2.09510 D9 -0.00676 -0.00024 0.00000 0.00000 0.00003 -0.00672 D10 1.65608 -0.00071 0.00000 -0.01063 -0.01154 1.64454 D11 -2.57307 -0.00061 0.00000 -0.00681 -0.00729 -2.58036 D12 -0.54949 -0.00082 0.00000 0.00031 -0.00017 -0.54966 D13 0.55119 -0.00030 0.00000 0.05520 0.05486 0.60606 D14 -2.95177 -0.00005 0.00000 -0.01202 -0.01213 -2.96390 D15 -1.19816 -0.00073 0.00000 0.00990 0.00939 -1.18877 D16 -1.64485 0.00001 0.00000 0.01202 0.01254 -1.63232 D17 2.73045 -0.00007 0.00000 0.04863 0.04832 2.77877 D18 -0.77251 0.00018 0.00000 -0.01859 -0.01868 -0.79119 D19 0.98110 -0.00050 0.00000 0.00333 0.00284 0.98394 D20 0.53440 0.00024 0.00000 0.00545 0.00599 0.54039 D21 -1.55148 -0.00021 0.00000 0.05357 0.05325 -1.49824 D22 1.22874 0.00003 0.00000 -0.01365 -0.01375 1.21499 D23 2.98235 -0.00064 0.00000 0.00827 0.00777 2.99012 D24 2.53565 0.00009 0.00000 0.01039 0.01092 2.54658 D25 -1.64957 0.00076 0.00000 0.00824 0.00960 -1.63997 D26 2.57981 0.00090 0.00000 0.00470 0.00555 2.58536 D27 0.55613 0.00129 0.00000 -0.00213 -0.00108 0.55505 D28 -0.53893 0.00055 0.00000 -0.05561 -0.05532 -0.59425 D29 2.94933 0.00009 0.00000 0.01098 0.01111 2.96044 D30 1.19496 0.00102 0.00000 -0.00819 -0.00800 1.18696 D31 -2.71825 0.00056 0.00000 -0.04891 -0.04867 -2.76692 D32 0.77001 0.00010 0.00000 0.01768 0.01776 0.78776 D33 -0.98436 0.00103 0.00000 -0.00148 -0.00135 -0.98571 D34 1.56412 0.00037 0.00000 -0.05425 -0.05392 1.51020 D35 -1.23080 -0.00009 0.00000 0.01234 0.01250 -1.21830 D36 -2.98517 0.00084 0.00000 -0.00683 -0.00660 -2.99178 D37 0.38979 0.00036 0.00000 0.00120 0.00158 0.39137 D38 -0.49534 -0.00171 0.00000 0.06341 0.06327 -0.43207 D39 0.50603 0.00026 0.00000 -0.06485 -0.06494 0.44109 D40 2.77303 0.00033 0.00000 -0.06786 -0.06739 2.70564 D41 0.01154 0.00007 0.00000 0.00053 0.00027 0.01181 D42 -1.78355 -0.00013 0.00000 -0.02722 -0.02713 -1.81068 D43 -1.67489 -0.00029 0.00000 -0.03324 -0.03364 -1.70852 D44 -0.57652 0.00046 0.00000 -0.05846 -0.05815 -0.63467 D45 2.94518 0.00020 0.00000 0.00992 0.00951 2.95468 D46 1.15009 0.00000 0.00000 -0.01783 -0.01789 1.13220 D47 1.25875 -0.00016 0.00000 -0.02385 -0.02440 1.23435 D48 0.00152 -0.00004 0.00000 -0.00060 -0.00063 0.00089 D49 2.94168 0.00005 0.00000 0.00574 0.00564 2.94732 D50 -2.93661 -0.00017 0.00000 -0.00675 -0.00672 -2.94334 D51 0.00354 -0.00007 0.00000 -0.00040 -0.00045 0.00309 D52 1.12193 -0.00011 0.00000 -0.00066 -0.00033 1.12160 D53 3.12743 0.00023 0.00000 0.00127 0.00131 3.12874 D54 -1.00181 0.00017 0.00000 0.00718 0.00734 -0.99448 D55 1.00369 0.00052 0.00000 0.00911 0.00897 1.01267 D56 -3.13234 -0.00012 0.00000 0.00766 0.00781 -3.12453 D57 -1.12683 0.00023 0.00000 0.00960 0.00944 -1.11739 D58 -0.28101 -0.00029 0.00000 -0.00022 -0.00056 -0.28157 D59 -2.43848 0.00024 0.00000 -0.00216 -0.00229 -2.44078 D60 1.76351 -0.00008 0.00000 -0.00471 -0.00528 1.75823 D61 0.56796 -0.00059 0.00000 0.05906 0.05882 0.62678 D62 -2.93843 -0.00017 0.00000 -0.00893 -0.00860 -2.94703 D63 -1.14452 0.00025 0.00000 0.01657 0.01695 -1.12758 D64 -2.77960 -0.00049 0.00000 0.06860 0.06819 -2.71140 D65 -0.00280 -0.00007 0.00000 0.00061 0.00077 -0.00203 D66 1.79111 0.00035 0.00000 0.02611 0.02632 1.81743 D67 -1.11700 -0.00027 0.00000 0.00122 0.00092 -1.11608 D68 1.22197 -0.00025 0.00000 -0.00776 -0.00819 1.21378 D69 -3.12235 -0.00036 0.00000 -0.00109 -0.00109 -3.12344 D70 1.00705 -0.00059 0.00000 -0.00700 -0.00714 0.99991 D71 -2.93717 -0.00057 0.00000 -0.01598 -0.01625 -2.95342 D72 -0.99830 -0.00067 0.00000 -0.00932 -0.00915 -1.00745 D73 3.13763 -0.00007 0.00000 -0.00700 -0.00701 3.13061 D74 -0.80659 -0.00005 0.00000 -0.01599 -0.01612 -0.82272 D75 1.13227 -0.00016 0.00000 -0.00932 -0.00903 1.12325 D76 1.91628 0.00001 0.00000 -0.02725 -0.02734 1.88894 D77 -2.14765 0.00009 0.00000 -0.02752 -0.02749 -2.17514 D78 -0.12280 0.00024 0.00000 -0.02942 -0.02956 -0.15236 D79 -1.92019 -0.00005 0.00000 0.02705 0.02716 -1.89303 D80 2.14436 -0.00014 0.00000 0.02766 0.02765 2.17201 D81 0.11956 -0.00031 0.00000 0.02943 0.02959 0.14914 D82 -0.00323 0.00040 0.00000 -0.00009 -0.00012 -0.00335 D83 1.73914 -0.00183 0.00000 0.08451 0.08368 1.82282 D84 -1.90709 -0.00055 0.00000 -0.02180 -0.02127 -1.92836 D85 -1.72338 0.00174 0.00000 -0.08794 -0.08710 -1.81048 D86 0.01899 -0.00049 0.00000 -0.00335 -0.00330 0.01569 D87 2.65595 0.00079 0.00000 -0.10965 -0.10825 2.54769 D88 1.89831 0.00085 0.00000 0.02182 0.02129 1.91960 D89 -2.64251 -0.00138 0.00000 0.10641 0.10509 -2.53742 D90 -0.00555 -0.00010 0.00000 0.00011 0.00014 -0.00541 D91 -0.76976 0.00107 0.00000 0.03313 0.03235 -0.73741 D92 1.12741 -0.00068 0.00000 0.09426 0.09149 1.21890 D93 -2.50186 0.00026 0.00000 -0.01792 -0.01888 -2.52074 D94 1.90849 -0.00062 0.00000 -0.01133 -0.01170 1.89679 D95 -0.07246 0.00024 0.00000 -0.01845 -0.01851 -0.09098 D96 -2.84611 -0.00052 0.00000 0.07362 0.07446 -2.77165 D97 -1.15062 0.00130 0.00000 -0.09133 -0.08858 -1.23920 D98 2.50349 -0.00004 0.00000 0.01734 0.01831 2.52180 D99 -1.90501 -0.00071 0.00000 0.00990 0.01041 -1.89460 D100 0.08127 -0.00008 0.00000 0.01833 0.01835 0.09962 D101 2.83513 0.00123 0.00000 -0.07130 -0.07210 2.76303 Item Value Threshold Converged? Maximum Force 0.011862 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.082863 0.001800 NO RMS Displacement 0.018569 0.001200 NO Predicted change in Energy= 1.782973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.073396 -0.784765 -0.561078 2 6 0 -2.083274 0.757943 -0.574989 3 1 0 -2.015481 -1.179959 -1.592147 4 1 0 -3.040147 -1.154275 -0.157082 5 1 0 -2.023253 1.134842 -1.612820 6 1 0 -3.057645 1.121901 -0.184267 7 6 0 -0.591446 -0.689979 1.462017 8 1 0 -0.125424 -1.226893 2.282806 9 6 0 -0.969352 -1.351448 0.300531 10 1 0 -0.808948 -2.425421 0.209287 11 6 0 -0.602438 0.717128 1.451298 12 1 0 -0.143973 1.273208 2.263797 13 6 0 -0.993598 1.355409 0.282609 14 1 0 -0.844566 2.428547 0.170267 15 6 0 2.405755 0.008462 0.312511 16 6 0 0.610323 0.693051 -0.960333 17 6 0 0.610866 -0.706267 -0.946134 18 1 0 2.252112 0.017608 1.399536 19 1 0 0.279638 1.400482 -1.696435 20 1 0 0.290800 -1.425098 -1.676099 21 1 0 3.447470 0.008845 -0.032046 22 8 0 1.748137 -1.161519 -0.242293 23 8 0 1.740925 1.166095 -0.261325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542802 0.000000 3 H 1.105729 2.189673 0.000000 4 H 1.111016 2.178722 1.763522 0.000000 5 H 2.189422 1.105780 2.314907 2.897120 0.000000 6 H 2.178556 1.111093 2.892540 2.276406 1.763774 7 C 2.509597 2.910571 3.405272 2.972069 3.851580 8 H 3.475305 3.992460 4.311587 3.801833 4.935124 9 C 1.510766 2.541040 2.169338 2.129902 3.309571 10 H 2.209987 3.517499 2.500413 2.593894 4.179723 11 C 2.910164 2.510056 3.854632 3.468640 3.403236 12 H 3.992222 3.476362 4.938509 4.487889 4.310336 13 C 2.541282 1.509912 3.314672 3.268059 2.168292 14 H 3.517138 2.209236 4.183116 4.214777 2.498474 15 C 4.631972 4.636891 4.958568 5.588410 4.959006 16 C 3.089610 2.721794 3.286670 4.169383 2.748934 17 C 2.712876 3.088697 2.745800 3.762075 3.282184 18 H 4.816413 4.821039 5.347587 5.639537 5.348013 19 H 3.406040 2.693298 3.455014 4.462887 2.319668 20 H 2.691231 3.407981 2.320792 3.670963 3.451396 21 H 5.602647 5.607590 5.804395 6.592242 5.804784 22 O 3.853269 4.298224 3.998408 4.789047 4.623311 23 O 4.294735 3.858688 4.624462 5.315415 3.999568 6 7 8 9 10 6 H 0.000000 7 C 3.474953 0.000000 8 H 4.494575 1.085885 0.000000 9 C 3.273141 1.389030 2.158040 0.000000 10 H 4.218414 2.151371 2.490612 1.089712 0.000000 11 C 2.977743 1.407191 2.167526 2.395391 3.385388 12 H 3.808595 2.167299 2.500242 3.380011 4.282879 13 C 2.129035 2.395067 3.379763 2.707025 3.786046 14 H 2.594366 3.384951 4.282783 3.784296 4.854255 15 C 5.597791 3.285178 3.437300 3.638797 4.033454 16 C 3.773616 3.037236 3.839982 2.874913 3.620387 17 C 4.169006 2.691656 3.352496 2.113651 2.511246 18 H 5.649904 2.930939 2.825177 3.668781 4.093308 19 H 3.674468 3.886468 4.785555 3.622288 4.410706 20 H 4.463726 3.341636 3.985656 2.345309 2.400994 21 H 6.601407 4.362730 4.432963 4.633499 4.909275 22 O 5.320988 2.932690 3.144937 2.777674 2.887915 23 O 4.799392 3.443091 3.960083 3.741565 4.429708 11 12 13 14 15 11 C 0.000000 12 H 1.086079 0.000000 13 C 1.387891 2.157249 0.000000 14 H 2.151422 2.491688 1.089245 0.000000 15 C 3.293671 3.450828 3.656605 4.054828 0.000000 16 C 2.699506 3.361630 2.134522 2.531186 2.304858 17 C 3.040697 3.846006 2.886974 3.632037 2.305786 18 H 2.939466 2.839842 3.684002 4.112559 1.097868 19 H 3.339648 3.984857 2.353673 2.409425 3.239438 20 H 3.894562 4.795066 3.635579 4.421391 3.237699 21 H 4.370780 4.446118 4.651378 4.931273 1.097219 22 O 3.452936 3.973470 3.758665 4.447571 1.452283 23 O 2.937005 3.152865 2.794516 2.909436 1.453066 16 17 18 19 20 16 C 0.000000 17 C 1.399390 0.000000 18 H 2.953080 2.952940 0.000000 19 H 1.073153 2.260764 3.922758 0.000000 20 H 2.258532 1.073316 3.922713 2.825675 0.000000 21 H 3.062557 3.064843 1.865043 3.839531 3.837143 22 O 2.291208 1.412810 2.083251 3.291636 2.061335 23 O 1.410902 2.291667 2.082978 2.061513 3.289183 21 22 23 21 H 0.000000 22 O 2.074051 0.000000 23 O 2.074631 2.327704 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.071775 0.782627 -0.569608 2 6 0 2.080475 -0.760103 -0.581597 3 1 0 2.010062 1.176556 -1.600941 4 1 0 3.040388 1.151942 -0.169916 5 1 0 2.016067 -1.138275 -1.618703 6 1 0 3.056122 -1.124279 -0.194277 7 6 0 0.597785 0.691493 1.459462 8 1 0 0.135410 1.229789 2.281407 9 6 0 0.971566 1.351211 0.295648 10 1 0 0.811583 2.425184 0.203675 11 6 0 0.607710 -0.715635 1.450487 12 1 0 0.152065 -1.270347 2.265502 13 6 0 0.993772 -1.355684 0.281070 14 1 0 0.843515 -2.428853 0.170683 15 6 0 -2.404455 -0.006210 0.322727 16 6 0 -0.614579 -0.693727 -0.956349 17 6 0 -0.614048 0.705607 -0.943926 18 1 0 -2.246512 -0.014090 1.409147 19 1 0 -0.287329 -1.402333 -1.692855 20 1 0 -0.296355 1.423277 -1.676066 21 1 0 -3.447527 -0.006267 -0.017699 22 8 0 -1.748190 1.162585 -0.236164 23 8 0 -1.742746 -1.165057 -0.252266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9562068 1.0852833 0.9978681 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4488605808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000670 -0.001285 0.000331 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.625642058731E-02 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9998 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 -0.000663931 0.000138150 0.000117405 2 6 -0.000773603 -0.000169312 0.000017186 3 1 -0.000135828 0.000037376 0.000051368 4 1 -0.000096305 0.000080882 -0.000078430 5 1 -0.000159231 -0.000007047 0.000032362 6 1 -0.000122175 -0.000076925 -0.000115279 7 6 0.001513710 0.004587233 0.003160503 8 1 -0.000346219 -0.000013858 0.000219923 9 6 0.001652776 -0.001130379 -0.005091937 10 1 -0.000183627 -0.000198946 0.000120721 11 6 0.001585086 -0.004512479 0.003234924 12 1 -0.000323915 0.000006848 0.000209896 13 6 0.001846433 0.000999060 -0.005212125 14 1 -0.000140796 0.000192809 0.000130936 15 6 0.000044683 0.000012609 0.000159967 16 6 -0.002974125 0.005683823 0.002334642 17 6 -0.002665703 -0.005472296 0.002655972 18 1 -0.000011277 -0.000000363 -0.000002830 19 1 0.000403690 -0.000071835 -0.000816349 20 1 0.000396175 -0.000077385 -0.001090692 21 1 -0.000000933 -0.000000438 0.000014020 22 8 0.000573617 -0.000079065 -0.000039704 23 8 0.000581498 0.000071536 -0.000012479 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683823 RMS 0.001799607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004071842 RMS 0.000637841 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 --- -0.06092 0.00080 0.00245 0.00404 0.00479 Eigenvalues --- 0.00702 0.00845 0.00952 0.01155 0.01386 Eigenvalues --- 0.01498 0.01607 0.01739 0.01939 0.02117 Eigenvalues --- 0.02278 0.02415 0.02569 0.02823 0.02969 Eigenvalues --- 0.03164 0.03523 0.03964 0.04489 0.04905 Eigenvalues --- 0.05018 0.05215 0.05510 0.05718 0.05812 Eigenvalues --- 0.06735 0.07125 0.08508 0.08853 0.08904 Eigenvalues --- 0.10214 0.10248 0.10420 0.11786 0.18541 Eigenvalues --- 0.20882 0.21703 0.22633 0.23048 0.23823 Eigenvalues --- 0.24064 0.25119 0.25445 0.26353 0.26442 Eigenvalues --- 0.26697 0.27570 0.28107 0.29251 0.29988 Eigenvalues --- 0.30479 0.32120 0.33083 0.35487 0.42019 Eigenvalues --- 0.52032 0.52678 0.59279 Eigenvectors required to have negative eigenvalues: R19 R14 D89 R15 D87 1 0.54362 0.49065 -0.18035 0.16638 0.15834 D101 D83 D85 R12 D97 1 0.15021 -0.14616 0.13724 0.12812 0.12447 RFO step: Lambda0=4.491880498D-04 Lambda=-1.73193297D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00517639 RMS(Int)= 0.00003100 Iteration 2 RMS(Cart)= 0.00002793 RMS(Int)= 0.00001889 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91547 0.00039 0.00000 -0.00044 -0.00045 2.91503 R2 2.08953 0.00004 0.00000 0.00000 0.00000 2.08953 R3 2.09952 0.00003 0.00000 0.00041 0.00041 2.09993 R4 2.85493 0.00067 0.00000 -0.00082 -0.00084 2.85410 R5 2.08962 -0.00010 0.00000 0.00009 0.00008 2.08970 R6 2.09966 0.00004 0.00000 0.00035 0.00035 2.10001 R7 2.85332 0.00081 0.00000 -0.00007 -0.00009 2.85323 R8 4.38566 0.00018 0.00000 0.00687 0.00690 4.39256 R9 4.38354 -0.00001 0.00000 0.00580 0.00582 4.38935 R10 2.05203 0.00002 0.00000 0.00016 0.00016 2.05219 R11 2.62489 0.00400 0.00000 -0.00121 -0.00119 2.62370 R12 2.65921 -0.00275 0.00000 0.00166 0.00169 2.66089 R13 2.05926 0.00016 0.00000 -0.00059 -0.00059 2.05867 R14 3.99422 -0.00211 0.00000 0.04701 0.04699 4.04121 R15 4.43199 -0.00043 0.00000 0.02009 0.02009 4.45208 R16 2.05239 0.00002 0.00000 0.00007 0.00007 2.05246 R17 2.62273 0.00407 0.00000 -0.00051 -0.00050 2.62223 R18 2.05838 0.00016 0.00000 -0.00031 -0.00031 2.05807 R19 4.03366 -0.00261 0.00000 0.03350 0.03349 4.06715 R20 2.07467 0.00000 0.00000 -0.00003 -0.00003 2.07464 R21 2.07344 -0.00001 0.00000 -0.00010 -0.00010 2.07335 R22 2.74442 0.00064 0.00000 0.00118 0.00116 2.74558 R23 2.74590 0.00064 0.00000 0.00064 0.00062 2.74651 R24 2.64446 0.00374 0.00000 -0.00089 -0.00089 2.64358 R25 2.02797 0.00030 0.00000 -0.00041 -0.00040 2.02757 R26 2.66622 0.00030 0.00000 -0.00021 -0.00021 2.66601 R27 2.02827 0.00065 0.00000 0.00030 0.00032 2.02859 R28 2.66982 0.00027 0.00000 -0.00162 -0.00161 2.66822 A1 1.92763 0.00003 0.00000 -0.00108 -0.00107 1.92656 A2 1.90739 -0.00019 0.00000 -0.00105 -0.00105 1.90634 A3 1.96589 0.00014 0.00000 0.00338 0.00336 1.96925 A4 1.83981 0.00002 0.00000 -0.00103 -0.00103 1.83878 A5 1.93849 -0.00012 0.00000 0.00005 0.00005 1.93854 A6 1.87943 0.00012 0.00000 -0.00058 -0.00058 1.87885 A7 1.92724 0.00019 0.00000 -0.00071 -0.00070 1.92653 A8 1.90709 -0.00018 0.00000 -0.00083 -0.00082 1.90627 A9 1.96701 -0.00001 0.00000 0.00255 0.00253 1.96954 A10 1.84003 -0.00007 0.00000 -0.00144 -0.00144 1.83860 A11 1.93803 -0.00017 0.00000 0.00031 0.00031 1.93834 A12 1.87919 0.00023 0.00000 -0.00016 -0.00016 1.87903 A13 1.69465 -0.00002 0.00000 0.00342 0.00341 1.69806 A14 1.69789 -0.00022 0.00000 0.00137 0.00137 1.69926 A15 2.10988 0.00007 0.00000 0.00000 0.00001 2.10988 A16 2.09848 -0.00006 0.00000 -0.00169 -0.00169 2.09679 A17 2.05747 0.00003 0.00000 0.00308 0.00305 2.06052 A18 2.09103 -0.00016 0.00000 0.00360 0.00351 2.09454 A19 2.01473 0.00008 0.00000 0.00073 0.00071 2.01544 A20 1.66642 0.00026 0.00000 -0.00339 -0.00340 1.66302 A21 1.49450 0.00007 0.00000 -0.00155 -0.00155 1.49295 A22 2.09359 -0.00001 0.00000 0.00263 0.00260 2.09618 A23 1.71574 -0.00008 0.00000 -0.01267 -0.01264 1.70310 A24 2.18158 0.00017 0.00000 -0.01515 -0.01514 2.16644 A25 1.71267 0.00004 0.00000 0.00026 0.00025 1.71292 A26 1.38919 0.00000 0.00000 0.00138 0.00138 1.39057 A27 2.09784 -0.00008 0.00000 -0.00161 -0.00160 2.09624 A28 2.05837 0.00009 0.00000 0.00294 0.00290 2.06126 A29 2.11000 0.00003 0.00000 -0.00013 -0.00012 2.10988 A30 2.09404 -0.00019 0.00000 0.00252 0.00246 2.09650 A31 2.01530 0.00011 0.00000 0.00077 0.00076 2.01606 A32 1.65967 0.00032 0.00000 -0.00125 -0.00124 1.65843 A33 2.09599 -0.00002 0.00000 0.00153 0.00152 2.09751 A34 1.70707 -0.00009 0.00000 -0.00970 -0.00969 1.69738 A35 1.71414 0.00001 0.00000 -0.00034 -0.00035 1.71379 A36 2.03062 0.00001 0.00000 0.00023 0.00022 2.03085 A37 1.89820 -0.00011 0.00000 -0.00040 -0.00040 1.89780 A38 1.89689 -0.00011 0.00000 0.00005 0.00005 1.89694 A39 1.88623 -0.00023 0.00000 -0.00016 -0.00016 1.88607 A40 1.88609 -0.00023 0.00000 -0.00010 -0.00009 1.88600 A41 1.85852 0.00077 0.00000 0.00042 0.00040 1.85893 A42 1.88039 0.00000 0.00000 0.00028 0.00027 1.88066 A43 1.53410 0.00031 0.00000 -0.01003 -0.01001 1.52410 A44 1.78197 0.00018 0.00000 -0.00334 -0.00333 1.77864 A45 2.29997 -0.00027 0.00000 0.00316 0.00312 2.30309 A46 1.90702 -0.00036 0.00000 0.00015 0.00014 1.90716 A47 1.94522 0.00040 0.00000 0.00405 0.00399 1.94921 A48 1.88696 -0.00026 0.00000 -0.00264 -0.00264 1.88432 A49 1.78198 0.00022 0.00000 -0.00258 -0.00258 1.77940 A50 2.29519 -0.00047 0.00000 0.00362 0.00353 2.29872 A51 1.90454 -0.00029 0.00000 0.00130 0.00128 1.90582 A52 1.94234 0.00048 0.00000 0.00529 0.00521 1.94755 A53 1.77797 -0.00022 0.00000 0.00736 0.00737 1.78534 A54 0.96702 0.00015 0.00000 -0.00341 -0.00341 0.96362 A55 1.77317 -0.00043 0.00000 0.00729 0.00729 1.78045 A56 1.87049 -0.00008 0.00000 -0.00100 -0.00098 1.86951 A57 1.87044 -0.00005 0.00000 -0.00086 -0.00084 1.86960 D1 -0.00680 0.00000 0.00000 0.00262 0.00262 -0.00418 D2 2.00942 -0.00009 0.00000 0.00000 0.00001 2.00943 D3 -2.18539 0.00007 0.00000 0.00087 0.00087 -2.18451 D4 -2.02315 0.00007 0.00000 0.00509 0.00507 -2.01808 D5 -0.00693 -0.00002 0.00000 0.00247 0.00247 -0.00447 D6 2.08145 0.00014 0.00000 0.00333 0.00333 2.08477 D7 2.17186 -0.00004 0.00000 0.00437 0.00436 2.17622 D8 -2.09510 -0.00013 0.00000 0.00175 0.00176 -2.09335 D9 -0.00672 0.00003 0.00000 0.00262 0.00262 -0.00411 D10 1.64454 0.00030 0.00000 0.00017 0.00015 1.64469 D11 -2.58036 0.00010 0.00000 -0.00220 -0.00222 -2.58258 D12 -0.54966 0.00019 0.00000 -0.00345 -0.00346 -0.55312 D13 0.60606 0.00004 0.00000 -0.01777 -0.01780 0.58826 D14 -2.96390 -0.00017 0.00000 -0.00036 -0.00037 -2.96427 D15 -1.18877 0.00002 0.00000 -0.00164 -0.00166 -1.19044 D16 -1.63232 -0.00015 0.00000 0.00026 0.00026 -1.63206 D17 2.77877 0.00009 0.00000 -0.01661 -0.01664 2.76213 D18 -0.79119 -0.00013 0.00000 0.00080 0.00079 -0.79040 D19 0.98394 0.00006 0.00000 -0.00048 -0.00051 0.98343 D20 0.54039 -0.00011 0.00000 0.00142 0.00142 0.54181 D21 -1.49824 0.00011 0.00000 -0.01816 -0.01817 -1.51641 D22 1.21499 -0.00010 0.00000 -0.00074 -0.00074 1.21425 D23 2.99012 0.00009 0.00000 -0.00203 -0.00204 2.98808 D24 2.54658 -0.00008 0.00000 -0.00012 -0.00012 2.54646 D25 -1.63997 -0.00036 0.00000 -0.00116 -0.00114 -1.64111 D26 2.58536 -0.00020 0.00000 0.00100 0.00101 2.58637 D27 0.55505 -0.00034 0.00000 0.00185 0.00185 0.55690 D28 -0.59425 -0.00006 0.00000 0.01329 0.01330 -0.58095 D29 2.96044 0.00018 0.00000 0.00081 0.00081 2.96125 D30 1.18696 -0.00002 0.00000 0.00167 0.00169 1.18865 D31 -2.76692 -0.00018 0.00000 0.01207 0.01208 -2.75484 D32 0.78776 0.00006 0.00000 -0.00041 -0.00041 0.78736 D33 -0.98571 -0.00014 0.00000 0.00046 0.00047 -0.98525 D34 1.51020 -0.00014 0.00000 0.01372 0.01373 1.52393 D35 -1.21830 0.00010 0.00000 0.00124 0.00124 -1.21706 D36 -2.99178 -0.00009 0.00000 0.00210 0.00211 -2.98966 D37 0.39137 -0.00001 0.00000 0.00130 0.00130 0.39267 D38 -0.43207 0.00068 0.00000 -0.00922 -0.00921 -0.44127 D39 0.44109 -0.00033 0.00000 0.00692 0.00691 0.44801 D40 2.70564 -0.00026 0.00000 0.00995 0.00997 2.71561 D41 0.01181 -0.00006 0.00000 -0.00780 -0.00782 0.00399 D42 -1.81068 -0.00005 0.00000 -0.00088 -0.00089 -1.81157 D43 -1.70852 -0.00016 0.00000 -0.00140 -0.00139 -1.70992 D44 -0.63467 -0.00005 0.00000 0.01770 0.01773 -0.61694 D45 2.95468 0.00015 0.00000 -0.00005 -0.00007 2.95462 D46 1.13220 0.00016 0.00000 0.00687 0.00686 1.13906 D47 1.23435 0.00005 0.00000 0.00635 0.00636 1.24071 D48 0.00089 -0.00003 0.00000 0.00011 0.00010 0.00099 D49 2.94732 0.00022 0.00000 0.00693 0.00693 2.95425 D50 -2.94334 -0.00025 0.00000 -0.00779 -0.00779 -2.95112 D51 0.00309 0.00000 0.00000 -0.00096 -0.00096 0.00213 D52 1.12160 -0.00014 0.00000 -0.00341 -0.00338 1.11822 D53 3.12874 -0.00046 0.00000 -0.00417 -0.00415 3.12459 D54 -0.99448 -0.00002 0.00000 -0.00380 -0.00378 -0.99825 D55 1.01267 -0.00034 0.00000 -0.00456 -0.00455 1.00812 D56 -3.12453 0.00001 0.00000 -0.00332 -0.00331 -3.12784 D57 -1.11739 -0.00032 0.00000 -0.00408 -0.00408 -1.12148 D58 -0.28157 0.00007 0.00000 -0.00091 -0.00091 -0.28247 D59 -2.44078 0.00015 0.00000 0.00141 0.00139 -2.43939 D60 1.75823 0.00014 0.00000 -0.00002 -0.00004 1.75818 D61 0.62678 0.00006 0.00000 -0.01492 -0.01494 0.61184 D62 -2.94703 -0.00016 0.00000 -0.00203 -0.00204 -2.94907 D63 -1.12758 -0.00022 0.00000 -0.00813 -0.00814 -1.13572 D64 -2.71140 0.00030 0.00000 -0.00822 -0.00823 -2.71963 D65 -0.00203 0.00008 0.00000 0.00468 0.00468 0.00265 D66 1.81743 0.00003 0.00000 -0.00143 -0.00142 1.81600 D67 -1.11608 0.00017 0.00000 0.00054 0.00052 -1.11556 D68 1.21378 0.00001 0.00000 -0.00006 -0.00007 1.21371 D69 -3.12344 0.00050 0.00000 0.00177 0.00176 -3.12169 D70 0.99991 0.00003 0.00000 0.00104 0.00101 1.00092 D71 -2.95342 -0.00013 0.00000 0.00045 0.00042 -2.95299 D72 -1.00745 0.00035 0.00000 0.00227 0.00225 -1.00521 D73 3.13061 -0.00001 0.00000 0.00006 0.00005 3.13067 D74 -0.82272 -0.00017 0.00000 -0.00053 -0.00053 -0.82325 D75 1.12325 0.00031 0.00000 0.00129 0.00129 1.12454 D76 1.88894 0.00006 0.00000 0.00056 0.00056 1.88950 D77 -2.17514 -0.00016 0.00000 0.00046 0.00047 -2.17467 D78 -0.15236 -0.00016 0.00000 0.00048 0.00048 -0.15187 D79 -1.89303 -0.00006 0.00000 0.00076 0.00076 -1.89227 D80 2.17201 0.00016 0.00000 0.00051 0.00050 2.17251 D81 0.14914 0.00016 0.00000 0.00053 0.00053 0.14967 D82 -0.00335 -0.00004 0.00000 0.00167 0.00166 -0.00169 D83 1.82282 0.00036 0.00000 -0.01626 -0.01628 1.80655 D84 -1.92836 -0.00003 0.00000 0.00534 0.00534 -1.92302 D85 -1.81048 -0.00034 0.00000 0.01419 0.01419 -1.79629 D86 0.01569 0.00005 0.00000 -0.00374 -0.00374 0.01194 D87 2.54769 -0.00033 0.00000 0.01786 0.01787 2.56556 D88 1.91960 0.00000 0.00000 -0.00199 -0.00200 1.91760 D89 -2.53742 0.00039 0.00000 -0.01992 -0.01993 -2.55735 D90 -0.00541 0.00000 0.00000 0.00168 0.00168 -0.00373 D91 -0.73741 -0.00015 0.00000 -0.00013 -0.00014 -0.73755 D92 1.21890 0.00006 0.00000 -0.00825 -0.00829 1.21061 D93 -2.52074 -0.00048 0.00000 0.00722 0.00723 -2.51351 D94 1.89679 -0.00010 0.00000 -0.00259 -0.00259 1.89420 D95 -0.09098 -0.00004 0.00000 -0.00137 -0.00136 -0.09234 D96 -2.77165 0.00041 0.00000 -0.01402 -0.01403 -2.78568 D97 -1.23920 -0.00019 0.00000 0.01417 0.01421 -1.22499 D98 2.52180 0.00041 0.00000 -0.00673 -0.00676 2.51504 D99 -1.89460 0.00033 0.00000 0.00237 0.00238 -1.89222 D100 0.09962 0.00003 0.00000 -0.00133 -0.00133 0.09829 D101 2.76303 -0.00057 0.00000 0.01529 0.01530 2.77833 Item Value Threshold Converged? Maximum Force 0.004072 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.025213 0.001800 NO RMS Displacement 0.005175 0.001200 NO Predicted change in Energy= 1.394276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.077730 -0.784603 -0.559841 2 6 0 -2.086759 0.757875 -0.573575 3 1 0 -2.016748 -1.178583 -1.591200 4 1 0 -3.047471 -1.152661 -0.161117 5 1 0 -2.025952 1.134148 -1.611635 6 1 0 -3.062600 1.121485 -0.185685 7 6 0 -0.588076 -0.691463 1.459671 8 1 0 -0.118815 -1.227005 2.279623 9 6 0 -0.980044 -1.356501 0.305660 10 1 0 -0.822290 -2.430482 0.213634 11 6 0 -0.597309 0.716544 1.448258 12 1 0 -0.134174 1.270976 2.259283 13 6 0 -0.999940 1.358141 0.285610 14 1 0 -0.852157 2.431280 0.173221 15 6 0 2.408429 0.010366 0.315123 16 6 0 0.619160 0.692768 -0.966565 17 6 0 0.622030 -0.706080 -0.952734 18 1 0 2.248834 0.019440 1.401272 19 1 0 0.279714 1.402240 -1.696380 20 1 0 0.292716 -1.428147 -1.675602 21 1 0 3.451890 0.011448 -0.023944 22 8 0 1.754629 -1.160997 -0.242872 23 8 0 1.745747 1.167709 -0.262596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542565 0.000000 3 H 1.105730 2.188683 0.000000 4 H 1.111236 2.177898 1.763008 0.000000 5 H 2.188733 1.105824 2.312839 2.894304 0.000000 6 H 2.177873 1.111277 2.891295 2.274329 1.762989 7 C 2.511210 2.912168 3.403851 2.981322 3.851398 8 H 3.477877 3.994157 4.311353 3.813104 4.934987 9 C 1.510323 2.543317 2.168983 2.129245 3.312594 10 H 2.209822 3.519120 2.500281 2.593202 4.181745 11 C 2.911623 2.511569 3.852871 3.476680 3.402699 12 H 3.993780 3.478641 4.936663 4.496626 4.310632 13 C 2.543181 1.509866 3.315310 3.270485 2.168505 14 H 3.518709 2.209577 4.183368 4.216138 2.499212 15 C 4.639307 4.642766 4.962848 5.598775 4.963771 16 C 3.101817 2.735083 3.292436 4.183125 2.758179 17 C 2.729329 3.102333 2.755730 3.780387 3.291261 18 H 4.817843 4.821065 5.346526 5.644973 5.347334 19 H 3.410505 2.697423 3.456219 4.467070 2.322747 20 H 2.697793 3.413951 2.324443 3.677826 3.456251 21 H 5.612271 5.615682 5.811924 6.604215 5.812742 22 O 3.863822 4.306704 4.005194 4.802803 4.629686 23 O 4.303354 3.866882 4.628892 5.326289 4.005839 6 7 8 9 10 6 H 0.000000 7 C 3.480984 0.000000 8 H 4.501002 1.085970 0.000000 9 C 3.273969 1.388401 2.157548 0.000000 10 H 4.218402 2.152128 2.492297 1.089399 0.000000 11 C 2.985198 1.408083 2.167373 2.397818 3.388021 12 H 3.817839 2.167157 2.498111 3.381682 4.284737 13 C 2.129012 2.397692 3.381634 2.714789 3.793468 14 H 2.594309 3.387656 4.284597 3.792253 4.862022 15 C 5.605137 3.283534 3.431809 3.653789 4.050381 16 C 3.787998 3.043047 3.842898 2.894049 3.636666 17 C 4.183881 2.698938 3.356835 2.138515 2.533779 18 H 5.651926 2.925209 2.816182 3.676851 4.104193 19 H 3.678598 3.885526 4.783342 3.633980 4.421801 20 H 4.469745 3.338927 3.981660 2.355940 2.411872 21 H 6.610365 4.360793 4.426072 4.649942 4.928293 22 O 5.330918 2.933834 3.142790 2.795988 2.908693 23 O 4.809185 3.445207 3.959056 3.758257 4.446188 11 12 13 14 15 11 C 0.000000 12 H 1.086117 0.000000 13 C 1.387626 2.156973 0.000000 14 H 2.151973 2.492681 1.089082 0.000000 15 C 3.288943 3.440018 3.665290 4.063543 0.000000 16 C 2.704021 3.362726 2.152242 2.546823 2.304318 17 C 3.045556 3.846771 2.902635 3.644727 2.304773 18 H 2.930647 2.825110 3.686645 4.115972 1.097850 19 H 3.335881 3.979423 2.359607 2.415670 3.242667 20 H 3.892344 4.790701 3.644271 4.429905 3.241689 21 H 4.365839 4.433891 4.661351 4.941587 1.097168 22 O 3.452057 3.967726 3.770013 4.457905 1.452896 23 O 2.936066 3.147164 2.806348 2.921584 1.453393 16 17 18 19 20 16 C 0.000000 17 C 1.398920 0.000000 18 H 2.952263 2.951985 0.000000 19 H 1.072942 2.261682 3.922375 0.000000 20 H 2.259996 1.073483 3.922889 2.830493 0.000000 21 H 3.062203 3.063593 1.865114 3.846303 3.844578 22 O 2.291171 1.411960 2.083478 3.295185 2.064284 23 O 1.410794 2.291313 2.083285 2.063976 3.293380 21 22 23 21 H 0.000000 22 O 2.074428 0.000000 23 O 2.074806 2.328807 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.077973 0.778818 -0.571135 2 6 0 2.084138 -0.763714 -0.579124 3 1 0 2.012992 1.169048 -1.603674 4 1 0 3.050192 1.146589 -0.178223 5 1 0 2.017904 -1.143756 -1.615477 6 1 0 3.061080 -1.127657 -0.194332 7 6 0 0.597398 0.695966 1.455491 8 1 0 0.132863 1.235432 2.275562 9 6 0 0.985294 1.355963 0.297217 10 1 0 0.829070 2.429879 0.201885 11 6 0 0.604023 -0.712088 1.449316 12 1 0 0.143594 -1.262632 2.264520 13 6 0 1.000170 -1.358768 0.287258 14 1 0 0.849926 -2.432047 0.179569 15 6 0 -2.405577 -0.004649 0.327272 16 6 0 -0.623426 -0.695119 -0.960001 17 6 0 -0.623694 0.703774 -0.951403 18 1 0 -2.241034 -0.009951 1.412708 19 1 0 -0.288608 -1.407938 -1.688693 20 1 0 -0.296378 1.422526 -1.678470 21 1 0 -3.450576 -0.005086 -0.007023 22 8 0 -1.752208 1.163419 -0.238091 23 8 0 -1.747644 -1.165358 -0.249122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528382 1.0806362 0.9935033 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0884004151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001235 -0.000247 0.000463 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615861386666E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9998 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 0.000152459 0.000027179 -0.000023233 2 6 0.000131940 -0.000013608 -0.000043927 3 1 -0.000051976 -0.000024665 0.000001916 4 1 0.000018318 0.000004336 0.000028105 5 1 -0.000050050 0.000018418 0.000019999 6 1 0.000019260 -0.000002449 0.000026088 7 6 -0.000289562 -0.001088421 -0.000543636 8 1 0.000056458 -0.000004372 -0.000026691 9 6 -0.000647866 0.000063239 0.001206857 10 1 0.000075222 0.000061445 -0.000043097 11 6 -0.000263472 0.001047474 -0.000503792 12 1 0.000058875 0.000004223 -0.000029407 13 6 -0.000539833 -0.000098964 0.001047216 14 1 0.000057424 -0.000039988 -0.000028988 15 6 0.000000576 0.000010295 -0.000006987 16 6 0.000662822 -0.000923840 -0.000520824 17 6 0.000747192 0.000963823 -0.000697815 18 1 -0.000013143 -0.000000412 -0.000005699 19 1 0.000044859 -0.000015741 0.000058406 20 1 0.000063462 0.000005364 0.000106435 21 1 0.000004843 0.000000353 0.000012195 22 8 -0.000147630 0.000027297 -0.000028315 23 8 -0.000090177 -0.000020987 -0.000004803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206857 RMS 0.000379406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000737544 RMS 0.000130587 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07886 0.00084 0.00245 0.00401 0.00481 Eigenvalues --- 0.00654 0.00848 0.00953 0.01164 0.01347 Eigenvalues --- 0.01502 0.01619 0.01765 0.01939 0.02123 Eigenvalues --- 0.02278 0.02416 0.02578 0.02828 0.02971 Eigenvalues --- 0.03162 0.03531 0.03977 0.04496 0.04905 Eigenvalues --- 0.05043 0.05244 0.05597 0.05754 0.05830 Eigenvalues --- 0.06738 0.07128 0.08508 0.08857 0.08905 Eigenvalues --- 0.10220 0.10252 0.10419 0.11792 0.18551 Eigenvalues --- 0.20898 0.21706 0.22635 0.23051 0.23825 Eigenvalues --- 0.24069 0.25119 0.25447 0.26354 0.26445 Eigenvalues --- 0.26698 0.27570 0.28107 0.29253 0.29990 Eigenvalues --- 0.30480 0.32120 0.33085 0.35550 0.42016 Eigenvalues --- 0.52038 0.52681 0.59297 Eigenvectors required to have negative eigenvalues: R19 R14 R15 D89 D87 1 0.54320 0.50321 0.18293 -0.17319 0.14952 D101 R12 D83 R24 D85 1 0.14755 0.14250 -0.14004 -0.13152 0.12867 RFO step: Lambda0=2.155772660D-05 Lambda=-1.03276366D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171564 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91503 -0.00006 0.00000 0.00002 0.00002 2.91504 R2 2.08953 0.00001 0.00000 -0.00010 -0.00010 2.08943 R3 2.09993 -0.00001 0.00000 0.00005 0.00005 2.09998 R4 2.85410 -0.00012 0.00000 -0.00009 -0.00010 2.85400 R5 2.08970 0.00003 0.00000 -0.00021 -0.00021 2.08949 R6 2.10001 -0.00001 0.00000 0.00004 0.00004 2.10005 R7 2.85323 -0.00012 0.00000 0.00006 0.00005 2.85329 R8 4.39256 0.00004 0.00000 0.00817 0.00818 4.40074 R9 4.38935 0.00010 0.00000 0.00924 0.00924 4.39860 R10 2.05219 0.00001 0.00000 -0.00001 -0.00001 2.05217 R11 2.62370 -0.00070 0.00000 0.00045 0.00045 2.62415 R12 2.66089 0.00074 0.00000 -0.00027 -0.00027 2.66062 R13 2.05867 -0.00005 0.00000 -0.00011 -0.00011 2.05855 R14 4.04121 0.00063 0.00000 -0.00241 -0.00241 4.03880 R15 4.45208 0.00025 0.00000 0.00322 0.00322 4.45531 R16 2.05246 0.00001 0.00000 -0.00010 -0.00010 2.05237 R17 2.62223 -0.00066 0.00000 0.00086 0.00086 2.62310 R18 2.05807 -0.00003 0.00000 0.00006 0.00006 2.05813 R19 4.06715 0.00070 0.00000 -0.01030 -0.01030 4.05685 R20 2.07464 0.00000 0.00000 0.00001 0.00001 2.07465 R21 2.07335 0.00000 0.00000 -0.00002 -0.00002 2.07333 R22 2.74558 -0.00009 0.00000 -0.00002 -0.00002 2.74556 R23 2.74651 -0.00011 0.00000 -0.00025 -0.00025 2.74626 R24 2.64358 -0.00060 0.00000 0.00079 0.00079 2.64436 R25 2.02757 -0.00004 0.00000 0.00019 0.00019 2.02776 R26 2.66601 -0.00005 0.00000 0.00040 0.00040 2.66642 R27 2.02859 -0.00014 0.00000 -0.00015 -0.00015 2.02844 R28 2.66822 -0.00010 0.00000 -0.00017 -0.00017 2.66805 A1 1.92656 -0.00002 0.00000 0.00051 0.00051 1.92707 A2 1.90634 0.00003 0.00000 -0.00019 -0.00019 1.90615 A3 1.96925 0.00001 0.00000 -0.00046 -0.00047 1.96878 A4 1.83878 0.00000 0.00000 -0.00015 -0.00015 1.83864 A5 1.93854 0.00001 0.00000 0.00037 0.00037 1.93891 A6 1.87885 -0.00004 0.00000 -0.00009 -0.00009 1.87877 A7 1.92653 -0.00004 0.00000 0.00054 0.00055 1.92708 A8 1.90627 0.00002 0.00000 -0.00016 -0.00016 1.90610 A9 1.96954 0.00002 0.00000 -0.00052 -0.00052 1.96902 A10 1.83860 0.00002 0.00000 -0.00008 -0.00008 1.83852 A11 1.93834 0.00002 0.00000 0.00041 0.00040 1.93874 A12 1.87903 -0.00005 0.00000 -0.00019 -0.00019 1.87884 A13 1.69806 0.00003 0.00000 -0.00108 -0.00108 1.69698 A14 1.69926 0.00009 0.00000 -0.00136 -0.00136 1.69789 A15 2.10988 0.00000 0.00000 0.00002 0.00002 2.10990 A16 2.09679 0.00002 0.00000 0.00035 0.00035 2.09714 A17 2.06052 -0.00002 0.00000 -0.00051 -0.00052 2.06000 A18 2.09454 0.00003 0.00000 -0.00064 -0.00064 2.09389 A19 2.01544 0.00001 0.00000 0.00032 0.00033 2.01577 A20 1.66302 -0.00008 0.00000 0.00064 0.00064 1.66367 A21 1.49295 -0.00002 0.00000 0.00115 0.00115 1.49410 A22 2.09618 -0.00001 0.00000 -0.00011 -0.00011 2.09607 A23 1.70310 0.00005 0.00000 0.00110 0.00110 1.70420 A24 2.16644 -0.00003 0.00000 0.00068 0.00068 2.16712 A25 1.71292 -0.00002 0.00000 -0.00075 -0.00075 1.71217 A26 1.39057 0.00000 0.00000 -0.00071 -0.00071 1.38986 A27 2.09624 0.00003 0.00000 0.00051 0.00051 2.09675 A28 2.06126 -0.00005 0.00000 -0.00075 -0.00075 2.06051 A29 2.10988 0.00001 0.00000 0.00003 0.00003 2.10991 A30 2.09650 0.00002 0.00000 -0.00120 -0.00121 2.09529 A31 2.01606 0.00000 0.00000 0.00017 0.00016 2.01622 A32 1.65843 -0.00009 0.00000 0.00211 0.00211 1.66054 A33 2.09751 -0.00001 0.00000 -0.00049 -0.00049 2.09702 A34 1.69738 0.00006 0.00000 0.00289 0.00289 1.70028 A35 1.71379 -0.00002 0.00000 -0.00129 -0.00129 1.71250 A36 2.03085 0.00000 0.00000 -0.00005 -0.00005 2.03079 A37 1.89780 0.00001 0.00000 -0.00008 -0.00008 1.89773 A38 1.89694 0.00001 0.00000 0.00016 0.00016 1.89710 A39 1.88607 0.00005 0.00000 0.00006 0.00006 1.88613 A40 1.88600 0.00004 0.00000 0.00006 0.00006 1.88606 A41 1.85893 -0.00013 0.00000 -0.00016 -0.00016 1.85877 A42 1.88066 -0.00003 0.00000 0.00052 0.00053 1.88119 A43 1.52410 -0.00003 0.00000 0.00581 0.00582 1.52991 A44 1.77864 -0.00003 0.00000 -0.00011 -0.00011 1.77852 A45 2.30309 0.00003 0.00000 -0.00206 -0.00208 2.30101 A46 1.90716 0.00006 0.00000 -0.00043 -0.00044 1.90673 A47 1.94921 -0.00005 0.00000 -0.00106 -0.00106 1.94814 A48 1.88432 0.00006 0.00000 -0.00038 -0.00039 1.88393 A49 1.77940 -0.00005 0.00000 -0.00037 -0.00037 1.77903 A50 2.29872 0.00011 0.00000 -0.00055 -0.00055 2.29816 A51 1.90582 0.00005 0.00000 -0.00010 -0.00009 1.90572 A52 1.94755 -0.00009 0.00000 -0.00069 -0.00069 1.94686 A53 1.78534 0.00001 0.00000 -0.00433 -0.00434 1.78100 A54 0.96362 -0.00005 0.00000 -0.00124 -0.00124 0.96237 A55 1.78045 0.00008 0.00000 -0.00288 -0.00288 1.77758 A56 1.86951 0.00002 0.00000 0.00022 0.00022 1.86973 A57 1.86960 0.00000 0.00000 0.00019 0.00019 1.86978 D1 -0.00418 0.00000 0.00000 0.00139 0.00139 -0.00279 D2 2.00943 0.00001 0.00000 0.00151 0.00151 2.01094 D3 -2.18451 -0.00002 0.00000 0.00082 0.00082 -2.18369 D4 -2.01808 -0.00001 0.00000 0.00139 0.00139 -2.01669 D5 -0.00447 0.00000 0.00000 0.00151 0.00151 -0.00296 D6 2.08477 -0.00003 0.00000 0.00082 0.00082 2.08559 D7 2.17622 0.00001 0.00000 0.00193 0.00193 2.17815 D8 -2.09335 0.00003 0.00000 0.00205 0.00205 -2.09130 D9 -0.00411 0.00000 0.00000 0.00136 0.00136 -0.00275 D10 1.64469 -0.00006 0.00000 -0.00093 -0.00093 1.64376 D11 -2.58258 -0.00003 0.00000 -0.00098 -0.00098 -2.58356 D12 -0.55312 -0.00007 0.00000 -0.00098 -0.00098 -0.55410 D13 0.58826 0.00000 0.00000 0.00242 0.00242 0.59068 D14 -2.96427 0.00005 0.00000 0.00133 0.00133 -2.96294 D15 -1.19044 -0.00001 0.00000 0.00088 0.00087 -1.18956 D16 -1.63206 0.00004 0.00000 0.00106 0.00106 -1.63100 D17 2.76213 0.00000 0.00000 0.00303 0.00303 2.76516 D18 -0.79040 0.00005 0.00000 0.00195 0.00195 -0.78846 D19 0.98343 -0.00001 0.00000 0.00149 0.00149 0.98492 D20 0.54181 0.00004 0.00000 0.00167 0.00167 0.54348 D21 -1.51641 -0.00001 0.00000 0.00301 0.00301 -1.51340 D22 1.21425 0.00004 0.00000 0.00192 0.00192 1.21616 D23 2.98808 -0.00002 0.00000 0.00146 0.00146 2.98954 D24 2.54646 0.00003 0.00000 0.00164 0.00164 2.54810 D25 -1.64111 0.00007 0.00000 0.00002 0.00003 -1.64108 D26 2.58637 0.00006 0.00000 -0.00002 -0.00001 2.58636 D27 0.55690 0.00009 0.00000 0.00005 0.00006 0.55696 D28 -0.58095 0.00000 0.00000 -0.00480 -0.00480 -0.58575 D29 2.96125 -0.00004 0.00000 -0.00072 -0.00072 2.96053 D30 1.18865 0.00003 0.00000 -0.00037 -0.00037 1.18828 D31 -2.75484 0.00002 0.00000 -0.00545 -0.00545 -2.76029 D32 0.78736 -0.00002 0.00000 -0.00137 -0.00137 0.78599 D33 -0.98525 0.00005 0.00000 -0.00101 -0.00101 -0.98626 D34 1.52393 0.00001 0.00000 -0.00546 -0.00546 1.51847 D35 -1.21706 -0.00003 0.00000 -0.00138 -0.00138 -1.21844 D36 -2.98966 0.00004 0.00000 -0.00103 -0.00102 -2.99069 D37 0.39267 0.00002 0.00000 0.00064 0.00064 0.39332 D38 -0.44127 -0.00016 0.00000 0.00250 0.00250 -0.43877 D39 0.44801 0.00004 0.00000 -0.00516 -0.00516 0.44284 D40 2.71561 0.00005 0.00000 -0.00215 -0.00215 2.71346 D41 0.00399 0.00000 0.00000 -0.00111 -0.00111 0.00288 D42 -1.81157 -0.00001 0.00000 -0.00087 -0.00087 -1.81244 D43 -1.70992 0.00003 0.00000 -0.00050 -0.00050 -1.71042 D44 -0.61694 0.00002 0.00000 -0.00301 -0.00301 -0.61995 D45 2.95462 -0.00004 0.00000 -0.00196 -0.00196 2.95266 D46 1.13906 -0.00005 0.00000 -0.00173 -0.00173 1.13733 D47 1.24071 -0.00001 0.00000 -0.00136 -0.00136 1.23935 D48 0.00099 0.00000 0.00000 -0.00019 -0.00019 0.00081 D49 2.95425 -0.00004 0.00000 -0.00144 -0.00144 2.95280 D50 -2.95112 0.00004 0.00000 0.00070 0.00070 -2.95042 D51 0.00213 0.00000 0.00000 -0.00056 -0.00056 0.00158 D52 1.11822 0.00000 0.00000 -0.00052 -0.00052 1.11770 D53 3.12459 0.00006 0.00000 -0.00095 -0.00095 3.12364 D54 -0.99825 -0.00002 0.00000 -0.00021 -0.00021 -0.99846 D55 1.00812 0.00004 0.00000 -0.00063 -0.00063 1.00748 D56 -3.12784 -0.00001 0.00000 -0.00019 -0.00019 -3.12803 D57 -1.12148 0.00004 0.00000 -0.00061 -0.00061 -1.12209 D58 -0.28247 -0.00003 0.00000 -0.00046 -0.00046 -0.28293 D59 -2.43939 -0.00003 0.00000 -0.00077 -0.00077 -2.44016 D60 1.75818 -0.00001 0.00000 -0.00028 -0.00028 1.75790 D61 0.61184 -0.00002 0.00000 0.00451 0.00450 0.61634 D62 -2.94907 0.00003 0.00000 0.00037 0.00038 -2.94869 D63 -1.13572 0.00004 0.00000 0.00053 0.00053 -1.13519 D64 -2.71963 -0.00006 0.00000 0.00329 0.00329 -2.71634 D65 0.00265 -0.00001 0.00000 -0.00084 -0.00084 0.00181 D66 1.81600 0.00000 0.00000 -0.00069 -0.00069 1.81532 D67 -1.11556 -0.00002 0.00000 -0.00043 -0.00044 -1.11600 D68 1.21371 -0.00001 0.00000 -0.00022 -0.00022 1.21349 D69 -3.12169 -0.00007 0.00000 -0.00010 -0.00010 -3.12178 D70 1.00092 0.00000 0.00000 -0.00071 -0.00071 1.00020 D71 -2.95299 0.00001 0.00000 -0.00051 -0.00050 -2.95350 D72 -1.00521 -0.00005 0.00000 -0.00038 -0.00038 -1.00558 D73 3.13067 0.00000 0.00000 -0.00081 -0.00082 3.12985 D74 -0.82325 0.00001 0.00000 -0.00060 -0.00060 -0.82385 D75 1.12454 -0.00005 0.00000 -0.00048 -0.00048 1.12406 D76 1.88950 -0.00003 0.00000 -0.00112 -0.00112 1.88838 D77 -2.17467 0.00001 0.00000 -0.00120 -0.00120 -2.17587 D78 -0.15187 0.00002 0.00000 -0.00118 -0.00118 -0.15305 D79 -1.89227 0.00002 0.00000 0.00197 0.00197 -1.89030 D80 2.17251 -0.00001 0.00000 0.00190 0.00190 2.17441 D81 0.14967 -0.00002 0.00000 0.00188 0.00188 0.15155 D82 -0.00169 0.00001 0.00000 0.00060 0.00060 -0.00109 D83 1.80655 -0.00008 0.00000 0.00419 0.00419 1.81073 D84 -1.92302 0.00001 0.00000 0.00126 0.00126 -1.92176 D85 -1.79629 0.00006 0.00000 -0.00723 -0.00723 -1.80352 D86 0.01194 -0.00003 0.00000 -0.00364 -0.00364 0.00830 D87 2.56556 0.00006 0.00000 -0.00656 -0.00656 2.55900 D88 1.91760 0.00000 0.00000 0.00052 0.00052 1.91812 D89 -2.55735 -0.00009 0.00000 0.00411 0.00411 -2.55324 D90 -0.00373 0.00000 0.00000 0.00119 0.00119 -0.00255 D91 -0.73755 0.00005 0.00000 0.00239 0.00238 -0.73517 D92 1.21061 0.00000 0.00000 0.00799 0.00798 1.21860 D93 -2.51351 0.00010 0.00000 0.00025 0.00024 -2.51326 D94 1.89420 -0.00001 0.00000 -0.00154 -0.00154 1.89267 D95 -0.09234 0.00000 0.00000 -0.00191 -0.00191 -0.09425 D96 -2.78568 -0.00007 0.00000 0.00457 0.00457 -2.78111 D97 -1.22499 0.00005 0.00000 -0.00330 -0.00330 -1.22829 D98 2.51504 -0.00008 0.00000 -0.00048 -0.00047 2.51456 D99 -1.89222 -0.00007 0.00000 0.00067 0.00067 -1.89155 D100 0.09829 0.00000 0.00000 0.00002 0.00002 0.09831 D101 2.77833 0.00013 0.00000 -0.00227 -0.00227 2.77607 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.008472 0.001800 NO RMS Displacement 0.001716 0.001200 NO Predicted change in Energy= 5.617827D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.077978 -0.784712 -0.559498 2 6 0 -2.086281 0.757781 -0.573073 3 1 0 -2.018941 -1.179138 -1.590743 4 1 0 -3.047310 -1.152147 -0.159134 5 1 0 -2.028505 1.134643 -1.610973 6 1 0 -3.060767 1.121678 -0.181999 7 6 0 -0.588533 -0.692076 1.459814 8 1 0 -0.120289 -1.228115 2.280013 9 6 0 -0.979395 -1.356551 0.304818 10 1 0 -0.820752 -2.430282 0.212099 11 6 0 -0.596725 0.715792 1.448099 12 1 0 -0.134021 1.270509 2.259107 13 6 0 -0.996748 1.356726 0.283643 14 1 0 -0.847673 2.429686 0.170922 15 6 0 2.406637 0.011455 0.316123 16 6 0 0.617535 0.693362 -0.966456 17 6 0 0.621347 -0.705904 -0.952986 18 1 0 2.245426 0.020594 1.402040 19 1 0 0.282113 1.401178 -1.699882 20 1 0 0.294919 -1.427517 -1.677500 21 1 0 3.450608 0.012655 -0.021334 22 8 0 1.753826 -1.160085 -0.242637 23 8 0 1.744592 1.168364 -0.262855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542575 0.000000 3 H 1.105678 2.189028 0.000000 4 H 1.111263 2.177785 1.762890 0.000000 5 H 2.189057 1.105712 2.313889 2.893995 0.000000 6 H 2.177776 1.111297 2.892009 2.273980 1.762867 7 C 2.510906 2.911694 3.404291 2.979638 3.852292 8 H 3.477351 3.993621 4.311616 3.810861 4.935958 9 C 1.510273 2.542890 2.169166 2.129156 3.313145 10 H 2.209950 3.518779 2.500252 2.594033 4.182218 11 C 2.911369 2.511110 3.853313 3.475307 3.403432 12 H 3.993424 3.477852 4.937109 4.494931 4.311037 13 C 2.542775 1.509894 3.314937 3.270367 2.168735 14 H 3.518454 2.209739 4.183174 4.216262 2.499330 15 C 4.638142 4.640472 4.963808 5.596908 4.964447 16 C 3.100985 2.733043 3.293478 4.181957 2.758923 17 C 2.728992 3.101284 2.757137 3.779998 3.292761 18 H 4.815388 4.817489 5.346113 5.641422 5.346572 19 H 3.413007 2.700546 3.459015 4.469723 2.327638 20 H 2.700697 3.415465 2.328769 3.681272 3.459391 21 H 5.611656 5.613981 5.813724 6.602931 5.814335 22 O 3.863163 4.305093 4.006435 4.801869 4.630783 23 O 4.302853 3.865282 4.630144 5.325210 4.006846 6 7 8 9 10 6 H 0.000000 7 C 3.478102 0.000000 8 H 4.497715 1.085963 0.000000 9 C 3.272724 1.388639 2.157767 0.000000 10 H 4.217749 2.152226 2.492413 1.089340 0.000000 11 C 2.982191 1.407941 2.167452 2.397527 3.387575 12 H 3.814051 2.167301 2.498749 3.381620 4.284588 13 C 2.128906 2.397417 3.381579 2.713416 3.791770 14 H 2.594845 3.387299 4.284490 3.790893 4.860217 15 C 5.601180 3.282381 3.432018 3.651956 4.048324 16 C 3.785331 3.043161 3.843959 2.892831 3.635218 17 C 4.182397 2.699186 3.357828 2.137238 2.531906 18 H 5.645993 2.922766 2.815443 3.674221 4.101731 19 H 3.681974 3.888883 4.786927 3.635284 4.421771 20 H 4.471638 3.341272 3.984227 2.357646 2.412642 21 H 6.607099 4.359485 4.425722 4.648229 4.926149 22 O 5.328267 2.933261 3.143358 2.794424 2.906654 23 O 4.806266 3.445621 3.960691 3.757334 4.444865 11 12 13 14 15 11 C 0.000000 12 H 1.086066 0.000000 13 C 1.388083 2.157357 0.000000 14 H 2.152112 2.492690 1.089115 0.000000 15 C 3.285977 3.437346 3.659759 4.057026 0.000000 16 C 2.702778 3.361873 2.146791 2.540726 2.304537 17 C 3.044689 3.846340 2.898608 3.640483 2.304886 18 H 2.926302 2.821102 3.680727 4.109335 1.097856 19 H 3.339445 3.982943 2.360472 2.415399 3.241791 20 H 3.893350 4.791681 3.642320 4.427211 3.241068 21 H 4.362860 4.430821 4.656020 4.935000 1.097158 22 O 3.450014 3.966167 3.765232 4.452560 1.452887 23 O 2.934954 3.146413 2.801622 2.915294 1.453258 16 17 18 19 20 16 C 0.000000 17 C 1.399336 0.000000 18 H 2.951680 2.951538 0.000000 19 H 1.073044 2.261134 3.922056 0.000000 20 H 2.260043 1.073406 3.922380 2.828812 0.000000 21 H 3.063156 3.064151 1.865079 3.845112 3.843873 22 O 2.291362 1.411873 2.083419 3.293869 2.063677 23 O 1.411006 2.291472 2.083287 2.063515 3.292624 21 22 23 21 H 0.000000 22 O 2.074455 0.000000 23 O 2.074726 2.328556 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078813 0.776281 -0.571675 2 6 0 2.082978 -0.766280 -0.576830 3 1 0 2.016297 1.165215 -1.604799 4 1 0 3.050861 1.143312 -0.177572 5 1 0 2.019654 -1.148659 -1.612386 6 1 0 3.058203 -1.130632 -0.188030 7 6 0 0.597999 0.698667 1.454606 8 1 0 0.134776 1.240432 2.273893 9 6 0 0.985548 1.355769 0.294287 10 1 0 0.829339 2.429395 0.196378 11 6 0 0.602416 -0.709261 1.450573 12 1 0 0.141808 -1.258297 2.266624 13 6 0 0.995632 -1.357621 0.287910 14 1 0 0.843228 -2.430779 0.181726 15 6 0 -2.404008 -0.003114 0.327892 16 6 0 -0.622358 -0.696799 -0.958738 17 6 0 -0.622410 0.702525 -0.952922 18 1 0 -2.238061 -0.006744 1.413127 19 1 0 -0.292028 -1.409509 -1.689732 20 1 0 -0.297255 1.419290 -1.682801 21 1 0 -3.449449 -0.003375 -0.004988 22 8 0 -1.750558 1.163606 -0.240131 23 8 0 -1.747571 -1.164936 -0.247625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533008 1.0815172 0.9943603 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1464218635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000883 0.000096 0.000361 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615321619932E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9998 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 0.000010797 0.000009745 0.000007549 2 6 -0.000025796 -0.000013310 -0.000010399 3 1 -0.000010892 -0.000002413 -0.000001991 4 1 0.000002060 0.000004180 0.000004803 5 1 -0.000012769 0.000000098 -0.000006970 6 1 -0.000001820 -0.000005587 0.000000596 7 6 -0.000027532 -0.000047605 -0.000052100 8 1 -0.000002480 -0.000001888 0.000000661 9 6 -0.000057376 0.000002505 0.000103087 10 1 0.000008394 0.000010513 -0.000003288 11 6 0.000002467 0.000020239 -0.000002760 12 1 -0.000004037 0.000001469 0.000000456 13 6 0.000045863 -0.000010403 0.000001138 14 1 -0.000007449 0.000009847 0.000010085 15 6 0.000004886 0.000011376 -0.000001370 16 6 -0.000037620 -0.000012103 0.000034676 17 6 0.000054350 0.000017907 -0.000044862 18 1 -0.000002228 -0.000000682 -0.000001658 19 1 0.000017312 0.000002070 -0.000021720 20 1 0.000028045 -0.000004347 -0.000003296 21 1 0.000000674 0.000000186 0.000002531 22 8 -0.000018717 0.000006806 -0.000021353 23 8 0.000033866 0.000001397 0.000006185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103087 RMS 0.000022926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058241 RMS 0.000008139 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07819 0.00081 0.00239 0.00277 0.00484 Eigenvalues --- 0.00598 0.00841 0.00954 0.01154 0.01312 Eigenvalues --- 0.01503 0.01619 0.01782 0.01932 0.02128 Eigenvalues --- 0.02277 0.02415 0.02588 0.02829 0.02972 Eigenvalues --- 0.03155 0.03530 0.03976 0.04496 0.04894 Eigenvalues --- 0.05044 0.05247 0.05594 0.05748 0.05826 Eigenvalues --- 0.06737 0.07130 0.08508 0.08856 0.08905 Eigenvalues --- 0.10225 0.10251 0.10420 0.11795 0.18555 Eigenvalues --- 0.20902 0.21705 0.22634 0.23052 0.23826 Eigenvalues --- 0.24074 0.25119 0.25446 0.26356 0.26449 Eigenvalues --- 0.26698 0.27570 0.28107 0.29252 0.29991 Eigenvalues --- 0.30479 0.32117 0.33085 0.35709 0.42048 Eigenvalues --- 0.52036 0.52682 0.59367 Eigenvectors required to have negative eigenvalues: R19 R14 R15 D89 D87 1 0.54580 0.50611 0.19078 -0.17032 0.14637 D101 R12 D83 R24 D85 1 0.14608 0.14144 -0.13701 -0.13085 0.12566 RFO step: Lambda0=2.033346391D-08 Lambda=-7.86557317D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097552 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91504 -0.00001 0.00000 -0.00002 -0.00002 2.91502 R2 2.08943 0.00000 0.00000 -0.00001 -0.00001 2.08942 R3 2.09998 0.00000 0.00000 0.00005 0.00005 2.10003 R4 2.85400 -0.00001 0.00000 -0.00018 -0.00018 2.85382 R5 2.08949 0.00001 0.00000 -0.00006 -0.00006 2.08944 R6 2.10005 0.00000 0.00000 0.00002 0.00002 2.10007 R7 2.85329 0.00002 0.00000 0.00022 0.00022 2.85351 R8 4.40074 0.00001 0.00000 0.00234 0.00234 4.40307 R9 4.39860 0.00002 0.00000 0.00424 0.00424 4.40284 R10 2.05217 0.00000 0.00000 0.00006 0.00006 2.05223 R11 2.62415 -0.00006 0.00000 -0.00033 -0.00033 2.62382 R12 2.66062 0.00002 0.00000 0.00005 0.00005 2.66067 R13 2.05855 -0.00001 0.00000 -0.00014 -0.00014 2.05841 R14 4.03880 0.00004 0.00000 0.00549 0.00548 4.04428 R15 4.45531 0.00003 0.00000 0.00254 0.00255 4.45785 R16 2.05237 0.00000 0.00000 -0.00006 -0.00006 2.05231 R17 2.62310 -0.00001 0.00000 0.00029 0.00029 2.62338 R18 2.05813 0.00001 0.00000 0.00011 0.00011 2.05824 R19 4.05685 0.00000 0.00000 -0.00545 -0.00545 4.05140 R20 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R21 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 R22 2.74556 0.00001 0.00000 0.00018 0.00018 2.74574 R23 2.74626 -0.00001 0.00000 -0.00024 -0.00024 2.74602 R24 2.64436 -0.00001 0.00000 0.00003 0.00003 2.64439 R25 2.02776 0.00001 0.00000 0.00021 0.00021 2.02797 R26 2.66642 0.00003 0.00000 0.00054 0.00054 2.66695 R27 2.02844 -0.00001 0.00000 -0.00019 -0.00019 2.02826 R28 2.66805 -0.00002 0.00000 -0.00045 -0.00045 2.66760 A1 1.92707 0.00000 0.00000 0.00015 0.00015 1.92722 A2 1.90615 0.00000 0.00000 -0.00018 -0.00018 1.90597 A3 1.96878 0.00001 0.00000 0.00005 0.00005 1.96883 A4 1.83864 0.00000 0.00000 -0.00010 -0.00010 1.83854 A5 1.93891 0.00000 0.00000 0.00013 0.00013 1.93904 A6 1.87877 -0.00001 0.00000 -0.00008 -0.00008 1.87869 A7 1.92708 0.00001 0.00000 0.00016 0.00016 1.92724 A8 1.90610 0.00000 0.00000 -0.00015 -0.00015 1.90595 A9 1.96902 -0.00001 0.00000 -0.00010 -0.00010 1.96892 A10 1.83852 0.00000 0.00000 -0.00002 -0.00002 1.83850 A11 1.93874 0.00000 0.00000 0.00027 0.00027 1.93901 A12 1.87884 0.00001 0.00000 -0.00018 -0.00018 1.87866 A13 1.69698 0.00000 0.00000 -0.00011 -0.00011 1.69687 A14 1.69789 0.00000 0.00000 -0.00081 -0.00081 1.69708 A15 2.10990 0.00000 0.00000 0.00001 0.00001 2.10991 A16 2.09714 0.00000 0.00000 -0.00010 -0.00010 2.09703 A17 2.06000 0.00001 0.00000 0.00012 0.00012 2.06012 A18 2.09389 0.00000 0.00000 0.00026 0.00026 2.09415 A19 2.01577 0.00000 0.00000 0.00019 0.00019 2.01596 A20 1.66367 -0.00001 0.00000 -0.00061 -0.00061 1.66306 A21 1.49410 0.00000 0.00000 -0.00003 -0.00003 1.49407 A22 2.09607 0.00000 0.00000 0.00032 0.00032 2.09640 A23 1.70420 0.00000 0.00000 -0.00113 -0.00113 1.70307 A24 2.16712 0.00000 0.00000 -0.00156 -0.00156 2.16556 A25 1.71217 0.00000 0.00000 -0.00011 -0.00011 1.71206 A26 1.38986 0.00000 0.00000 -0.00015 -0.00015 1.38971 A27 2.09675 0.00001 0.00000 0.00013 0.00013 2.09688 A28 2.06051 -0.00001 0.00000 -0.00020 -0.00020 2.06031 A29 2.10991 0.00000 0.00000 0.00002 0.00002 2.10993 A30 2.09529 -0.00001 0.00000 -0.00062 -0.00062 2.09467 A31 2.01622 0.00000 0.00000 -0.00005 -0.00006 2.01617 A32 1.66054 0.00000 0.00000 0.00131 0.00131 1.66186 A33 2.09702 0.00000 0.00000 -0.00024 -0.00024 2.09677 A34 1.70028 0.00001 0.00000 0.00130 0.00130 1.70158 A35 1.71250 0.00000 0.00000 -0.00039 -0.00039 1.71211 A36 2.03079 0.00000 0.00000 -0.00001 -0.00001 2.03078 A37 1.89773 0.00000 0.00000 -0.00020 -0.00020 1.89753 A38 1.89710 0.00000 0.00000 0.00019 0.00019 1.89729 A39 1.88613 0.00000 0.00000 0.00002 0.00002 1.88614 A40 1.88606 0.00000 0.00000 0.00005 0.00005 1.88611 A41 1.85877 0.00000 0.00000 -0.00006 -0.00006 1.85871 A42 1.88119 0.00000 0.00000 0.00082 0.00082 1.88201 A43 1.52991 0.00000 0.00000 0.00249 0.00249 1.53241 A44 1.77852 0.00001 0.00000 0.00017 0.00017 1.77869 A45 2.30101 0.00000 0.00000 -0.00096 -0.00096 2.30005 A46 1.90673 0.00000 0.00000 -0.00035 -0.00035 1.90637 A47 1.94814 0.00000 0.00000 -0.00068 -0.00069 1.94745 A48 1.88393 0.00000 0.00000 -0.00087 -0.00087 1.88307 A49 1.77903 0.00001 0.00000 -0.00004 -0.00004 1.77899 A50 2.29816 0.00001 0.00000 0.00081 0.00081 2.29897 A51 1.90572 0.00000 0.00000 0.00028 0.00028 1.90600 A52 1.94686 -0.00001 0.00000 0.00015 0.00015 1.94701 A53 1.78100 0.00000 0.00000 -0.00170 -0.00170 1.77930 A54 0.96237 -0.00001 0.00000 -0.00057 -0.00057 0.96180 A55 1.77758 0.00000 0.00000 0.00037 0.00037 1.77795 A56 1.86973 0.00001 0.00000 0.00004 0.00004 1.86977 A57 1.86978 0.00000 0.00000 0.00002 0.00002 1.86980 D1 -0.00279 0.00000 0.00000 0.00200 0.00200 -0.00080 D2 2.01094 0.00000 0.00000 0.00197 0.00197 2.01292 D3 -2.18369 0.00000 0.00000 0.00159 0.00159 -2.18210 D4 -2.01669 0.00000 0.00000 0.00213 0.00213 -2.01456 D5 -0.00296 0.00000 0.00000 0.00211 0.00211 -0.00085 D6 2.08559 0.00000 0.00000 0.00172 0.00172 2.08732 D7 2.17815 0.00000 0.00000 0.00232 0.00232 2.18047 D8 -2.09130 0.00000 0.00000 0.00230 0.00230 -2.08900 D9 -0.00275 0.00000 0.00000 0.00191 0.00191 -0.00084 D10 1.64376 0.00000 0.00000 -0.00065 -0.00065 1.64311 D11 -2.58356 0.00000 0.00000 -0.00084 -0.00084 -2.58440 D12 -0.55410 -0.00001 0.00000 -0.00092 -0.00092 -0.55502 D13 0.59068 0.00000 0.00000 -0.00126 -0.00126 0.58942 D14 -2.96294 0.00000 0.00000 0.00078 0.00078 -2.96216 D15 -1.18956 0.00000 0.00000 0.00038 0.00038 -1.18918 D16 -1.63100 0.00000 0.00000 0.00055 0.00055 -1.63045 D17 2.76516 0.00000 0.00000 -0.00093 -0.00093 2.76423 D18 -0.78846 0.00000 0.00000 0.00111 0.00111 -0.78734 D19 0.98492 0.00000 0.00000 0.00071 0.00071 0.98563 D20 0.54348 0.00000 0.00000 0.00088 0.00088 0.54436 D21 -1.51340 0.00000 0.00000 -0.00102 -0.00102 -1.51442 D22 1.21616 0.00000 0.00000 0.00102 0.00102 1.21718 D23 2.98954 0.00000 0.00000 0.00062 0.00062 2.99016 D24 2.54810 0.00000 0.00000 0.00079 0.00079 2.54889 D25 -1.64108 0.00000 0.00000 -0.00059 -0.00059 -1.64167 D26 2.58636 0.00000 0.00000 -0.00048 -0.00048 2.58587 D27 0.55696 0.00000 0.00000 -0.00040 -0.00040 0.55656 D28 -0.58575 0.00000 0.00000 -0.00210 -0.00210 -0.58785 D29 2.96053 0.00001 0.00000 0.00032 0.00032 2.96085 D30 1.18828 0.00001 0.00000 0.00010 0.00010 1.18838 D31 -2.76029 0.00000 0.00000 -0.00244 -0.00244 -2.76273 D32 0.78599 0.00000 0.00000 -0.00003 -0.00003 0.78596 D33 -0.98626 0.00000 0.00000 -0.00025 -0.00025 -0.98650 D34 1.51847 -0.00001 0.00000 -0.00246 -0.00246 1.51600 D35 -1.21844 0.00000 0.00000 -0.00005 -0.00005 -1.21849 D36 -2.99069 0.00000 0.00000 -0.00027 -0.00027 -2.99096 D37 0.39332 0.00000 0.00000 0.00050 0.00050 0.39382 D38 -0.43877 -0.00001 0.00000 -0.00098 -0.00098 -0.43975 D39 0.44284 0.00000 0.00000 -0.00220 -0.00220 0.44064 D40 2.71346 0.00000 0.00000 0.00051 0.00051 2.71397 D41 0.00288 0.00000 0.00000 -0.00159 -0.00159 0.00129 D42 -1.81244 -0.00001 0.00000 -0.00084 -0.00084 -1.81328 D43 -1.71042 0.00000 0.00000 -0.00056 -0.00056 -1.71098 D44 -0.61995 0.00000 0.00000 0.00068 0.00068 -0.61928 D45 2.95266 -0.00001 0.00000 -0.00143 -0.00143 2.95123 D46 1.13733 -0.00001 0.00000 -0.00067 -0.00067 1.13666 D47 1.23935 0.00000 0.00000 -0.00040 -0.00040 1.23896 D48 0.00081 0.00000 0.00000 -0.00043 -0.00043 0.00038 D49 2.95280 0.00000 0.00000 -0.00072 -0.00072 2.95209 D50 -2.95042 0.00000 0.00000 -0.00061 -0.00061 -2.95103 D51 0.00158 0.00000 0.00000 -0.00089 -0.00089 0.00068 D52 1.11770 0.00000 0.00000 -0.00078 -0.00078 1.11692 D53 3.12364 0.00000 0.00000 -0.00081 -0.00081 3.12283 D54 -0.99846 0.00000 0.00000 -0.00070 -0.00070 -0.99916 D55 1.00748 0.00000 0.00000 -0.00074 -0.00074 1.00675 D56 -3.12803 0.00000 0.00000 -0.00073 -0.00073 -3.12876 D57 -1.12209 0.00000 0.00000 -0.00076 -0.00076 -1.12285 D58 -0.28293 0.00000 0.00000 -0.00037 -0.00037 -0.28330 D59 -2.44016 -0.00001 0.00000 -0.00011 -0.00011 -2.44028 D60 1.75790 0.00000 0.00000 -0.00014 -0.00014 1.75777 D61 0.61634 0.00000 0.00000 0.00156 0.00155 0.61790 D62 -2.94869 -0.00001 0.00000 -0.00094 -0.00094 -2.94963 D63 -1.13519 0.00000 0.00000 -0.00064 -0.00064 -1.13583 D64 -2.71634 0.00000 0.00000 0.00128 0.00128 -2.71506 D65 0.00181 0.00000 0.00000 -0.00121 -0.00121 0.00060 D66 1.81532 0.00000 0.00000 -0.00092 -0.00092 1.81440 D67 -1.11600 0.00000 0.00000 -0.00055 -0.00056 -1.11655 D68 1.21349 0.00000 0.00000 -0.00038 -0.00038 1.21311 D69 -3.12178 0.00000 0.00000 -0.00055 -0.00055 -3.12233 D70 1.00020 -0.00001 0.00000 -0.00068 -0.00068 0.99952 D71 -2.95350 -0.00001 0.00000 -0.00051 -0.00051 -2.95400 D72 -1.00558 -0.00001 0.00000 -0.00068 -0.00068 -1.00626 D73 3.12985 0.00000 0.00000 -0.00070 -0.00070 3.12915 D74 -0.82385 -0.00001 0.00000 -0.00053 -0.00053 -0.82438 D75 1.12406 0.00000 0.00000 -0.00070 -0.00070 1.12337 D76 1.88838 0.00000 0.00000 0.00013 0.00013 1.88851 D77 -2.17587 0.00000 0.00000 0.00000 0.00000 -2.17587 D78 -0.15305 0.00000 0.00000 0.00003 0.00003 -0.15302 D79 -1.89030 0.00000 0.00000 0.00109 0.00109 -1.88921 D80 2.17441 0.00000 0.00000 0.00094 0.00094 2.17535 D81 0.15155 0.00000 0.00000 0.00093 0.00093 0.15248 D82 -0.00109 0.00000 0.00000 0.00086 0.00086 -0.00024 D83 1.81073 0.00000 0.00000 -0.00134 -0.00134 1.80939 D84 -1.92176 0.00000 0.00000 0.00119 0.00119 -1.92056 D85 -1.80352 0.00000 0.00000 -0.00305 -0.00305 -1.80657 D86 0.00830 -0.00001 0.00000 -0.00524 -0.00524 0.00306 D87 2.55900 -0.00001 0.00000 -0.00271 -0.00271 2.55629 D88 1.91812 0.00001 0.00000 0.00129 0.00129 1.91941 D89 -2.55324 0.00000 0.00000 -0.00091 -0.00091 -2.55415 D90 -0.00255 0.00000 0.00000 0.00163 0.00163 -0.00092 D91 -0.73517 0.00000 0.00000 0.00105 0.00105 -0.73412 D92 1.21860 0.00000 0.00000 0.00424 0.00424 1.22284 D93 -2.51326 -0.00001 0.00000 -0.00009 -0.00009 -2.51335 D94 1.89267 0.00000 0.00000 -0.00071 -0.00071 1.89196 D95 -0.09425 0.00000 0.00000 -0.00158 -0.00158 -0.09583 D96 -2.78111 0.00001 0.00000 0.00194 0.00194 -2.77916 D97 -1.22829 0.00001 0.00000 0.00228 0.00228 -1.22601 D98 2.51456 0.00000 0.00000 -0.00034 -0.00034 2.51422 D99 -1.89155 0.00000 0.00000 -0.00013 -0.00013 -1.89168 D100 0.09831 0.00000 0.00000 -0.00101 -0.00101 0.09730 D101 2.77607 0.00001 0.00000 0.00121 0.00121 2.77727 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004102 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-3.830821D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078639 -0.784828 -0.559469 2 6 0 -2.086031 0.757658 -0.572869 3 1 0 -2.019513 -1.179323 -1.590679 4 1 0 -3.048452 -1.151564 -0.159551 5 1 0 -2.029776 1.134746 -1.610739 6 1 0 -3.059705 1.121953 -0.180115 7 6 0 -0.589267 -0.692937 1.459874 8 1 0 -0.121397 -1.229102 2.280245 9 6 0 -0.981034 -1.357440 0.305408 10 1 0 -0.822351 -2.431047 0.212223 11 6 0 -0.596115 0.714961 1.447752 12 1 0 -0.133183 1.269572 2.258659 13 6 0 -0.994918 1.355768 0.282626 14 1 0 -0.845503 2.428757 0.170075 15 6 0 2.406597 0.012858 0.316344 16 6 0 0.616998 0.693786 -0.966313 17 6 0 0.622265 -0.705494 -0.953401 18 1 0 2.244847 0.021964 1.402182 19 1 0 0.283088 1.400841 -1.701325 20 1 0 0.295603 -1.427729 -1.677042 21 1 0 3.450732 0.014274 -0.020586 22 8 0 1.754337 -1.159072 -0.242493 23 8 0 1.744500 1.169298 -0.263198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542562 0.000000 3 H 1.105675 2.189123 0.000000 4 H 1.111290 2.177663 1.762843 0.000000 5 H 2.189137 1.105682 2.314179 2.893244 0.000000 6 H 2.177663 1.111310 2.892674 2.273638 1.762840 7 C 2.510861 2.911456 3.404123 2.980011 3.852812 8 H 3.477377 3.993402 4.311540 3.811334 4.936541 9 C 1.510176 2.542838 2.169172 2.129034 3.313980 10 H 2.209934 3.518679 2.500093 2.594382 4.182816 11 C 2.911388 2.510893 3.853107 3.475816 3.403817 12 H 3.993396 3.477531 4.936875 4.495379 4.311321 13 C 2.542780 1.510012 3.314477 3.270969 2.169013 14 H 3.518521 2.209853 4.182917 4.216674 2.499654 15 C 4.639041 4.639950 4.964724 5.598207 4.965248 16 C 3.101336 2.732259 3.293867 4.182309 2.759555 17 C 2.730634 3.101691 2.758555 3.781976 3.294222 18 H 4.815758 4.816490 5.346501 5.642268 5.346810 19 H 3.414490 2.701818 3.459980 4.471130 2.329883 20 H 2.701725 3.415742 2.330005 3.682628 3.460934 21 H 5.612746 5.613678 5.814933 6.604384 5.815498 22 O 3.864226 4.304815 4.007488 4.803511 4.631761 23 O 4.303810 3.865011 4.630985 5.326305 4.007770 6 7 8 9 10 6 H 0.000000 7 C 3.476558 0.000000 8 H 4.496052 1.085994 0.000000 9 C 3.271696 1.388466 2.157644 0.000000 10 H 4.217048 2.152206 2.492533 1.089265 0.000000 11 C 2.980750 1.407967 2.167437 2.397490 3.387489 12 H 3.812341 2.167375 2.498795 3.381602 4.284558 13 C 2.128884 2.397428 3.381578 2.713339 3.791399 14 H 2.594815 3.387361 4.284516 3.791038 4.860042 15 C 5.599735 3.283445 3.433676 3.654296 4.050879 16 C 3.784122 3.043758 3.844849 2.894565 3.636655 17 C 4.182636 2.700346 3.359117 2.140141 2.534389 18 H 5.643750 2.923459 2.816961 3.675864 4.103775 19 H 3.683223 3.890770 4.788852 3.637732 4.423463 20 H 4.472109 3.341131 3.984151 2.358993 2.413667 21 H 6.605922 4.360448 4.427179 4.650637 4.928796 22 O 5.327473 2.933908 3.144437 2.796748 2.909296 23 O 4.805157 3.447226 3.962700 3.759821 4.447160 11 12 13 14 15 11 C 0.000000 12 H 1.086034 0.000000 13 C 1.388234 2.157480 0.000000 14 H 2.152149 2.492647 1.089173 0.000000 15 C 3.284709 3.435463 3.657164 4.053901 0.000000 16 C 2.701814 3.360766 2.143908 2.537796 2.304678 17 C 3.044286 3.845637 2.896869 3.638691 2.304804 18 H 2.924617 2.818706 3.678112 4.106214 1.097858 19 H 3.340676 3.983966 2.360380 2.415050 3.241415 20 H 3.892379 4.790515 3.640549 4.425658 3.241169 21 H 4.361645 4.428903 4.653531 4.931908 1.097151 22 O 3.448703 3.964443 3.762788 4.449932 1.452984 23 O 2.934663 3.145713 2.799483 2.912400 1.453133 16 17 18 19 20 16 C 0.000000 17 C 1.399350 0.000000 18 H 2.951441 2.951396 0.000000 19 H 1.073156 2.260769 3.921932 0.000000 20 H 2.260367 1.073306 3.922089 2.828702 0.000000 21 H 3.063689 3.064056 1.865070 3.844661 3.844224 22 O 2.291406 1.411634 2.083363 3.293314 2.063495 23 O 1.411291 2.291427 2.083318 2.063382 3.292842 21 22 23 21 H 0.000000 22 O 2.074546 0.000000 23 O 2.074650 2.328484 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080291 0.773109 -0.573313 2 6 0 2.081951 -0.769452 -0.575029 3 1 0 2.018050 1.159993 -1.607220 4 1 0 3.053207 1.139264 -0.180463 5 1 0 2.019715 -1.154184 -1.609746 6 1 0 3.056009 -1.134370 -0.183806 7 6 0 0.599547 0.702054 1.453204 8 1 0 0.137289 1.246154 2.271528 9 6 0 0.988639 1.356328 0.292010 10 1 0 0.833494 2.429780 0.191372 11 6 0 0.601164 -0.705911 1.451746 12 1 0 0.139791 -1.252639 2.268872 13 6 0 0.992445 -1.357007 0.289778 14 1 0 0.838588 -2.430256 0.186040 15 6 0 -2.403927 -0.001267 0.328260 16 6 0 -0.622540 -0.698534 -0.957049 17 6 0 -0.622605 0.700814 -0.954744 18 1 0 -2.237404 -0.002742 1.413414 19 1 0 -0.294491 -1.412374 -1.688131 20 1 0 -0.296496 1.416326 -1.685279 21 1 0 -3.449541 -0.001361 -0.004051 22 8 0 -1.749842 1.163966 -0.242327 23 8 0 -1.748659 -1.164515 -0.245388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533931 1.0814138 0.9942709 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1407683954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001076 -0.000023 0.000450 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615366805391E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9998 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 0.000005848 -0.000003290 0.000006362 2 6 -0.000015358 -0.000000816 -0.000001219 3 1 0.000008373 0.000004567 -0.000000517 4 1 0.000001215 -0.000004186 -0.000001149 5 1 0.000009709 -0.000005238 -0.000003452 6 1 -0.000002179 0.000002522 -0.000005809 7 6 0.000004924 0.000025120 -0.000007953 8 1 -0.000001728 0.000000562 0.000000911 9 6 -0.000013109 -0.000001211 0.000004120 10 1 -0.000001394 0.000002545 0.000001538 11 6 0.000022762 -0.000043866 0.000023737 12 1 -0.000003308 -0.000000545 0.000001010 13 6 0.000036177 0.000006786 -0.000052053 14 1 -0.000008554 0.000008400 0.000006194 15 6 -0.000001511 0.000007424 0.000002092 16 6 -0.000019554 0.000017644 0.000024058 17 6 0.000006108 -0.000023673 -0.000008105 18 1 0.000001165 -0.000000291 0.000000854 19 1 -0.000023417 0.000003066 0.000000149 20 1 -0.000006274 -0.000000681 0.000004711 21 1 -0.000000293 0.000000064 -0.000001193 22 8 -0.000014888 -0.000001115 -0.000007074 23 8 0.000015286 0.000006212 0.000012789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052053 RMS 0.000013260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033040 RMS 0.000005167 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07689 0.00079 0.00195 0.00253 0.00486 Eigenvalues --- 0.00617 0.00840 0.00955 0.01139 0.01282 Eigenvalues --- 0.01501 0.01615 0.01791 0.01923 0.02131 Eigenvalues --- 0.02276 0.02414 0.02594 0.02828 0.02971 Eigenvalues --- 0.03148 0.03529 0.03971 0.04495 0.04885 Eigenvalues --- 0.05045 0.05244 0.05580 0.05738 0.05823 Eigenvalues --- 0.06737 0.07132 0.08508 0.08855 0.08905 Eigenvalues --- 0.10229 0.10251 0.10420 0.11795 0.18559 Eigenvalues --- 0.20906 0.21705 0.22634 0.23053 0.23827 Eigenvalues --- 0.24077 0.25119 0.25446 0.26357 0.26452 Eigenvalues --- 0.26698 0.27570 0.28106 0.29252 0.29991 Eigenvalues --- 0.30479 0.32114 0.33085 0.35821 0.42074 Eigenvalues --- 0.52035 0.52683 0.59415 Eigenvectors required to have negative eigenvalues: R19 R14 R15 D89 D87 1 -0.54963 -0.50080 -0.18974 0.16885 -0.14983 D101 R12 D83 D85 R24 1 -0.14429 -0.13805 0.13672 -0.13062 0.12821 RFO step: Lambda0=9.904306875D-09 Lambda=-1.76133300D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047568 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R2 2.08942 0.00000 0.00000 0.00003 0.00003 2.08945 R3 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R4 2.85382 -0.00001 0.00000 -0.00011 -0.00011 2.85371 R5 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 R6 2.10007 0.00000 0.00000 -0.00002 -0.00002 2.10005 R7 2.85351 0.00001 0.00000 0.00014 0.00014 2.85365 R8 4.40307 -0.00001 0.00000 -0.00148 -0.00148 4.40159 R9 4.40284 -0.00001 0.00000 -0.00036 -0.00036 4.40248 R10 2.05223 0.00000 0.00000 0.00003 0.00003 2.05227 R11 2.62382 0.00000 0.00000 -0.00019 -0.00019 2.62363 R12 2.66067 -0.00002 0.00000 -0.00002 -0.00002 2.66065 R13 2.05841 0.00000 0.00000 -0.00006 -0.00006 2.05835 R14 4.04428 0.00000 0.00000 0.00297 0.00297 4.04724 R15 4.45785 0.00000 0.00000 0.00062 0.00062 4.45847 R16 2.05231 0.00000 0.00000 -0.00003 -0.00003 2.05228 R17 2.62338 0.00003 0.00000 0.00016 0.00016 2.62355 R18 2.05824 0.00001 0.00000 0.00008 0.00008 2.05832 R19 4.05140 -0.00003 0.00000 -0.00304 -0.00304 4.04835 R20 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R21 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R22 2.74574 0.00001 0.00000 0.00013 0.00013 2.74587 R23 2.74602 0.00000 0.00000 -0.00011 -0.00011 2.74591 R24 2.64439 0.00002 0.00000 -0.00001 -0.00001 2.64438 R25 2.02797 0.00001 0.00000 0.00013 0.00013 2.02810 R26 2.66695 0.00002 0.00000 0.00027 0.00027 2.66722 R27 2.02826 0.00000 0.00000 -0.00011 -0.00011 2.02815 R28 2.66760 -0.00001 0.00000 -0.00028 -0.00028 2.66732 A1 1.92722 0.00000 0.00000 -0.00005 -0.00005 1.92717 A2 1.90597 0.00000 0.00000 0.00004 0.00004 1.90601 A3 1.96883 0.00000 0.00000 0.00004 0.00004 1.96887 A4 1.83854 0.00000 0.00000 0.00001 0.00001 1.83855 A5 1.93904 0.00000 0.00000 -0.00008 -0.00008 1.93896 A6 1.87869 0.00000 0.00000 0.00005 0.00005 1.87874 A7 1.92724 0.00000 0.00000 -0.00006 -0.00006 1.92718 A8 1.90595 0.00000 0.00000 0.00005 0.00005 1.90600 A9 1.96892 -0.00001 0.00000 -0.00003 -0.00003 1.96889 A10 1.83850 0.00000 0.00000 0.00005 0.00005 1.83855 A11 1.93901 0.00000 0.00000 -0.00001 -0.00001 1.93901 A12 1.87866 0.00001 0.00000 0.00001 0.00001 1.87867 A13 1.69687 0.00000 0.00000 0.00035 0.00035 1.69722 A14 1.69708 0.00000 0.00000 -0.00010 -0.00010 1.69698 A15 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A16 2.09703 0.00000 0.00000 -0.00007 -0.00007 2.09696 A17 2.06012 0.00001 0.00000 0.00010 0.00010 2.06023 A18 2.09415 0.00000 0.00000 0.00030 0.00030 2.09445 A19 2.01596 0.00000 0.00000 0.00005 0.00005 2.01601 A20 1.66306 0.00000 0.00000 -0.00066 -0.00066 1.66240 A21 1.49407 0.00000 0.00000 -0.00047 -0.00047 1.49360 A22 2.09640 0.00000 0.00000 0.00014 0.00014 2.09654 A23 1.70307 0.00000 0.00000 -0.00066 -0.00066 1.70241 A24 2.16556 0.00000 0.00000 -0.00079 -0.00079 2.16476 A25 1.71206 0.00000 0.00000 0.00016 0.00016 1.71222 A26 1.38971 0.00000 0.00000 0.00014 0.00014 1.38985 A27 2.09688 0.00000 0.00000 0.00006 0.00006 2.09694 A28 2.06031 0.00000 0.00000 -0.00007 -0.00007 2.06024 A29 2.10993 0.00000 0.00000 0.00000 -0.00001 2.10993 A30 2.09467 0.00000 0.00000 -0.00021 -0.00021 2.09446 A31 2.01617 0.00000 0.00000 -0.00010 -0.00010 2.01607 A32 1.66186 0.00000 0.00000 0.00044 0.00044 1.66229 A33 2.09677 0.00000 0.00000 -0.00016 -0.00016 2.09661 A34 1.70158 0.00000 0.00000 0.00063 0.00063 1.70221 A35 1.71211 0.00000 0.00000 0.00004 0.00004 1.71216 A36 2.03078 0.00000 0.00000 0.00000 0.00000 2.03078 A37 1.89753 0.00000 0.00000 -0.00010 -0.00010 1.89743 A38 1.89729 0.00000 0.00000 0.00011 0.00011 1.89740 A39 1.88614 0.00000 0.00000 -0.00002 -0.00002 1.88612 A40 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A41 1.85871 0.00000 0.00000 0.00002 0.00002 1.85873 A42 1.88201 0.00000 0.00000 0.00048 0.00048 1.88249 A43 1.53241 0.00000 0.00000 0.00077 0.00077 1.53318 A44 1.77869 0.00000 0.00000 0.00005 0.00005 1.77874 A45 2.30005 0.00000 0.00000 -0.00045 -0.00045 2.29960 A46 1.90637 0.00000 0.00000 -0.00015 -0.00015 1.90622 A47 1.94745 0.00000 0.00000 -0.00015 -0.00015 1.94731 A48 1.88307 0.00000 0.00000 -0.00046 -0.00046 1.88260 A49 1.77899 0.00000 0.00000 -0.00010 -0.00010 1.77889 A50 2.29897 0.00000 0.00000 0.00049 0.00049 2.29946 A51 1.90600 0.00000 0.00000 0.00018 0.00018 1.90618 A52 1.94701 0.00000 0.00000 0.00028 0.00028 1.94729 A53 1.77930 0.00000 0.00000 -0.00039 -0.00039 1.77891 A54 0.96180 0.00000 0.00000 0.00005 0.00005 0.96185 A55 1.77795 0.00000 0.00000 0.00072 0.00072 1.77867 A56 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A57 1.86980 -0.00001 0.00000 -0.00002 -0.00002 1.86978 D1 -0.00080 0.00000 0.00000 0.00108 0.00108 0.00028 D2 2.01292 0.00000 0.00000 0.00113 0.00113 2.01405 D3 -2.18210 0.00000 0.00000 0.00115 0.00115 -2.18095 D4 -2.01456 0.00000 0.00000 0.00108 0.00108 -2.01349 D5 -0.00085 0.00000 0.00000 0.00113 0.00113 0.00028 D6 2.08732 0.00000 0.00000 0.00115 0.00115 2.08847 D7 2.18047 0.00000 0.00000 0.00096 0.00096 2.18143 D8 -2.08900 0.00000 0.00000 0.00101 0.00101 -2.08799 D9 -0.00084 0.00000 0.00000 0.00104 0.00104 0.00020 D10 1.64311 0.00000 0.00000 -0.00038 -0.00038 1.64273 D11 -2.58440 0.00000 0.00000 -0.00036 -0.00036 -2.58475 D12 -0.55502 0.00000 0.00000 -0.00034 -0.00034 -0.55535 D13 0.58942 0.00000 0.00000 -0.00103 -0.00103 0.58839 D14 -2.96216 0.00000 0.00000 0.00023 0.00023 -2.96194 D15 -1.18918 0.00000 0.00000 0.00008 0.00008 -1.18911 D16 -1.63045 0.00000 0.00000 0.00014 0.00014 -1.63032 D17 2.76423 0.00000 0.00000 -0.00113 -0.00113 2.76310 D18 -0.78734 0.00000 0.00000 0.00013 0.00013 -0.78722 D19 0.98563 0.00000 0.00000 -0.00002 -0.00002 0.98561 D20 0.54436 0.00000 0.00000 0.00004 0.00004 0.54440 D21 -1.51442 0.00000 0.00000 -0.00114 -0.00114 -1.51556 D22 1.21718 0.00000 0.00000 0.00012 0.00012 1.21731 D23 2.99016 0.00000 0.00000 -0.00003 -0.00003 2.99014 D24 2.54889 0.00000 0.00000 0.00003 0.00003 2.54892 D25 -1.64167 0.00000 0.00000 -0.00041 -0.00041 -1.64208 D26 2.58587 0.00000 0.00000 -0.00047 -0.00047 2.58540 D27 0.55656 -0.00001 0.00000 -0.00050 -0.00050 0.55606 D28 -0.58785 0.00000 0.00000 -0.00080 -0.00080 -0.58865 D29 2.96085 0.00001 0.00000 0.00042 0.00042 2.96126 D30 1.18838 0.00000 0.00000 0.00016 0.00016 1.18854 D31 -2.76273 0.00000 0.00000 -0.00070 -0.00070 -2.76343 D32 0.78596 0.00000 0.00000 0.00052 0.00052 0.78648 D33 -0.98650 0.00000 0.00000 0.00027 0.00027 -0.98624 D34 1.51600 0.00000 0.00000 -0.00076 -0.00076 1.51524 D35 -1.21849 0.00000 0.00000 0.00046 0.00046 -1.21803 D36 -2.99096 0.00000 0.00000 0.00021 0.00021 -2.99075 D37 0.39382 0.00000 0.00000 0.00015 0.00015 0.39397 D38 -0.43975 0.00000 0.00000 -0.00091 -0.00091 -0.44066 D39 0.44064 0.00000 0.00000 -0.00056 -0.00056 0.44008 D40 2.71397 0.00000 0.00000 0.00060 0.00060 2.71457 D41 0.00129 0.00000 0.00000 -0.00070 -0.00070 0.00059 D42 -1.81328 0.00000 0.00000 -0.00051 -0.00051 -1.81379 D43 -1.71098 0.00000 0.00000 -0.00046 -0.00046 -1.71144 D44 -0.61928 0.00000 0.00000 0.00074 0.00074 -0.61854 D45 2.95123 0.00000 0.00000 -0.00055 -0.00055 2.95068 D46 1.13666 0.00000 0.00000 -0.00036 -0.00037 1.13629 D47 1.23896 0.00000 0.00000 -0.00031 -0.00031 1.23865 D48 0.00038 0.00000 0.00000 -0.00027 -0.00027 0.00011 D49 2.95209 0.00000 0.00000 -0.00037 -0.00037 2.95172 D50 -2.95103 0.00000 0.00000 -0.00042 -0.00042 -2.95145 D51 0.00068 0.00000 0.00000 -0.00052 -0.00052 0.00016 D52 1.11692 0.00000 0.00000 -0.00022 -0.00022 1.11670 D53 3.12283 0.00000 0.00000 -0.00025 -0.00025 3.12258 D54 -0.99916 0.00000 0.00000 -0.00027 -0.00027 -0.99943 D55 1.00675 0.00000 0.00000 -0.00029 -0.00029 1.00646 D56 -3.12876 0.00000 0.00000 -0.00028 -0.00028 -3.12904 D57 -1.12285 0.00000 0.00000 -0.00031 -0.00031 -1.12316 D58 -0.28330 0.00000 0.00000 -0.00012 -0.00012 -0.28342 D59 -2.44028 0.00000 0.00000 0.00015 0.00015 -2.44013 D60 1.75777 0.00000 0.00000 0.00002 0.00002 1.75779 D61 0.61790 0.00000 0.00000 0.00051 0.00051 0.61841 D62 -2.94963 -0.00001 0.00000 -0.00075 -0.00075 -2.95038 D63 -1.13583 0.00000 0.00000 -0.00034 -0.00034 -1.13617 D64 -2.71506 0.00000 0.00000 0.00042 0.00042 -2.71464 D65 0.00060 0.00000 0.00000 -0.00084 -0.00084 -0.00025 D66 1.81440 0.00000 0.00000 -0.00044 -0.00044 1.81396 D67 -1.11655 0.00000 0.00000 -0.00030 -0.00030 -1.11685 D68 1.21311 0.00000 0.00000 -0.00035 -0.00035 1.21276 D69 -3.12233 0.00000 0.00000 -0.00033 -0.00033 -3.12267 D70 0.99952 0.00000 0.00000 -0.00030 -0.00030 0.99922 D71 -2.95400 -0.00001 0.00000 -0.00035 -0.00035 -2.95435 D72 -1.00626 0.00000 0.00000 -0.00033 -0.00033 -1.00659 D73 3.12915 0.00000 0.00000 -0.00030 -0.00030 3.12885 D74 -0.82438 0.00000 0.00000 -0.00035 -0.00035 -0.82472 D75 1.12337 0.00000 0.00000 -0.00033 -0.00033 1.12304 D76 1.88851 0.00000 0.00000 0.00048 0.00048 1.88899 D77 -2.17587 0.00000 0.00000 0.00040 0.00040 -2.17548 D78 -0.15302 0.00000 0.00000 0.00040 0.00040 -0.15262 D79 -1.88921 0.00000 0.00000 0.00015 0.00015 -1.88906 D80 2.17535 0.00000 0.00000 0.00008 0.00008 2.17543 D81 0.15248 0.00000 0.00000 0.00009 0.00009 0.15257 D82 -0.00024 0.00000 0.00000 0.00036 0.00036 0.00012 D83 1.80939 0.00000 0.00000 -0.00139 -0.00139 1.80800 D84 -1.92056 0.00000 0.00000 0.00062 0.00062 -1.91995 D85 -1.80657 0.00000 0.00000 -0.00100 -0.00100 -1.80756 D86 0.00306 0.00000 0.00000 -0.00275 -0.00275 0.00031 D87 2.55629 0.00000 0.00000 -0.00074 -0.00074 2.55555 D88 1.91941 0.00000 0.00000 0.00057 0.00057 1.91998 D89 -2.55415 0.00000 0.00000 -0.00118 -0.00118 -2.55533 D90 -0.00092 0.00000 0.00000 0.00083 0.00083 -0.00009 D91 -0.73412 0.00000 0.00000 0.00013 0.00013 -0.73399 D92 1.22284 0.00000 0.00000 0.00139 0.00139 1.22422 D93 -2.51335 0.00000 0.00000 -0.00022 -0.00022 -2.51357 D94 1.89196 0.00000 0.00000 -0.00006 -0.00006 1.89190 D95 -0.09583 0.00000 0.00000 -0.00057 -0.00057 -0.09639 D96 -2.77916 0.00000 0.00000 0.00077 0.00077 -2.77839 D97 -1.22601 0.00000 0.00000 0.00189 0.00189 -1.22412 D98 2.51422 0.00000 0.00000 -0.00013 -0.00013 2.51410 D99 -1.89168 0.00000 0.00000 -0.00026 -0.00026 -1.89194 D100 0.09730 0.00000 0.00000 -0.00076 -0.00076 0.09654 D101 2.77727 0.00000 0.00000 0.00090 0.00090 2.77818 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002000 0.001800 NO RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-8.311458D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078809 -0.784916 -0.559536 2 6 0 -2.085727 0.757574 -0.572878 3 1 0 -2.019045 -1.179335 -1.590753 4 1 0 -3.049008 -1.151417 -0.160346 5 1 0 -2.029713 1.134625 -1.610776 6 1 0 -3.059107 1.122202 -0.179735 7 6 0 -0.589601 -0.693347 1.460040 8 1 0 -0.121866 -1.229543 2.280490 9 6 0 -0.981972 -1.357929 0.305947 10 1 0 -0.823409 -2.431513 0.212663 11 6 0 -0.595752 0.714540 1.447678 12 1 0 -0.132684 1.269107 2.258515 13 6 0 -0.994001 1.355299 0.282232 14 1 0 -0.844615 2.428356 0.169902 15 6 0 2.406607 0.013544 0.316263 16 6 0 0.616553 0.694039 -0.966082 17 6 0 0.622577 -0.705236 -0.953552 18 1 0 2.245038 0.022547 1.402129 19 1 0 0.282942 1.400794 -1.701617 20 1 0 0.295299 -1.427804 -1.676497 21 1 0 3.450686 0.015086 -0.020844 22 8 0 1.754417 -1.158583 -0.242425 23 8 0 1.744274 1.169811 -0.263207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542564 0.000000 3 H 1.105689 2.189095 0.000000 4 H 1.111289 2.177692 1.762858 0.000000 5 H 2.189099 1.105684 2.314072 2.892870 0.000000 6 H 2.177690 1.111298 2.893057 2.273724 1.762863 7 C 2.510938 2.911412 3.403944 2.980631 3.852962 8 H 3.477509 3.993382 4.311420 3.812080 4.936712 9 C 1.510117 2.542826 2.169075 2.129018 3.314274 10 H 2.209887 3.518636 2.499961 2.594431 4.182994 11 C 2.911483 2.510881 3.852868 3.476493 3.403947 12 H 3.993473 3.477474 4.936608 4.496085 4.311405 13 C 2.542814 1.510084 3.314085 3.271476 2.169072 14 H 3.518584 2.209885 4.182658 4.217012 2.499802 15 C 4.639344 4.639527 4.964480 5.598931 4.965001 16 C 3.101219 2.731476 3.293345 4.182255 2.759070 17 C 2.731131 3.101553 2.758435 3.782696 3.294187 18 H 4.816199 4.816268 5.346425 5.643265 5.346756 19 H 3.414607 2.701550 3.459552 4.471151 2.329693 20 H 2.701350 3.415133 2.329222 3.682322 3.460641 21 H 5.612976 5.613190 5.814569 6.605015 5.815154 22 O 3.864428 4.304366 4.007173 4.804132 4.631503 23 O 4.304036 3.864549 4.630706 5.326747 4.007512 6 7 8 9 10 6 H 0.000000 7 C 3.476138 0.000000 8 H 4.495642 1.086012 0.000000 9 C 3.271304 1.388364 2.157565 0.000000 10 H 4.216778 2.152170 2.492550 1.089232 0.000000 11 C 2.980399 1.407955 2.167396 2.397466 3.387438 12 H 3.811902 2.167386 2.498771 3.381587 4.284530 13 C 2.128946 2.397440 3.381577 2.713358 3.791291 14 H 2.594660 3.387406 4.284528 3.791217 4.860103 15 C 5.599032 3.284080 3.434622 3.655613 4.052411 16 C 3.783139 3.043964 3.845213 2.895498 3.637582 17 C 4.182477 2.700915 3.359780 2.141710 2.535934 18 H 5.643180 2.924216 2.818063 3.677080 4.105192 19 H 3.682802 3.891379 4.789543 3.638800 4.424370 20 H 4.471562 3.340709 3.983853 2.359319 2.414097 21 H 6.605177 4.361057 4.428134 4.651926 4.930341 22 O 5.326906 2.934153 3.144929 2.797906 2.910781 23 O 4.804342 3.447885 3.963556 3.761093 4.448481 11 12 13 14 15 11 C 0.000000 12 H 1.086018 0.000000 13 C 1.388322 2.157542 0.000000 14 H 2.152164 2.492591 1.089213 0.000000 15 C 3.284152 3.434643 3.655899 4.052552 0.000000 16 C 2.701174 3.360072 2.142297 2.536400 2.304729 17 C 3.044009 3.845233 2.895908 3.637883 2.304742 18 H 2.924212 2.817955 3.677195 4.105149 1.097857 19 H 3.340824 3.984059 2.359726 2.414508 3.241335 20 H 3.891539 4.789657 3.639309 4.424766 3.241326 21 H 4.361130 4.428158 4.652232 4.930503 1.097153 22 O 3.447946 3.963525 3.761471 4.448720 1.453053 23 O 2.934301 3.145141 2.798224 2.910990 1.453074 16 17 18 19 20 16 C 0.000000 17 C 1.399343 0.000000 18 H 2.951489 2.951487 0.000000 19 H 1.073224 2.260600 3.922068 0.000000 20 H 2.260555 1.073250 3.922108 2.828736 0.000000 21 H 3.063782 3.063823 1.865072 3.844449 3.844422 22 O 2.291423 1.411484 2.083346 3.293158 2.063508 23 O 1.411434 2.291414 2.083344 2.063460 3.293101 21 22 23 21 H 0.000000 22 O 2.074590 0.000000 23 O 2.074602 2.328509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080871 0.771502 -0.574197 2 6 0 2.081226 -0.771062 -0.574213 3 1 0 2.018211 1.157248 -1.608519 4 1 0 3.054364 1.137307 -0.182455 5 1 0 2.019032 -1.156824 -1.608552 6 1 0 3.054789 -1.136417 -0.182201 7 6 0 0.600238 0.703723 1.452608 8 1 0 0.138401 1.248973 2.270429 9 6 0 0.990299 1.356633 0.291094 10 1 0 0.835854 2.430036 0.189214 11 6 0 0.600397 -0.704232 1.452410 12 1 0 0.138585 -1.249798 2.270042 13 6 0 0.990782 -1.356725 0.290821 14 1 0 0.836376 -2.430067 0.188442 15 6 0 -2.403954 -0.000268 0.328148 16 6 0 -0.622475 -0.699428 -0.956096 17 6 0 -0.622542 0.699915 -0.955656 18 1 0 -2.237623 -0.000577 1.413332 19 1 0 -0.295103 -1.413924 -1.686940 20 1 0 -0.295421 1.414811 -1.686259 21 1 0 -3.449511 -0.000280 -0.004350 22 8 0 -1.749305 1.164202 -0.243523 23 8 0 -1.749072 -1.164307 -0.244189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533653 1.0814496 0.9943021 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1426177883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000544 0.000006 0.000236 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615376650973E-02 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9998 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 0.000000078 -0.000000500 0.000004306 2 6 -0.000006268 -0.000000913 0.000001693 3 1 0.000002006 0.000002062 0.000000402 4 1 0.000000451 -0.000002036 -0.000000664 5 1 0.000005427 -0.000002242 -0.000000243 6 1 -0.000001265 0.000001442 -0.000004093 7 6 0.000006001 0.000013145 0.000002423 8 1 -0.000001968 -0.000000375 0.000001172 9 6 -0.000006059 -0.000003551 -0.000007885 10 1 -0.000001544 0.000000994 0.000001988 11 6 0.000013775 -0.000020538 0.000014358 12 1 -0.000002280 0.000000431 0.000001125 13 6 0.000005846 0.000006799 -0.000027395 14 1 -0.000003590 0.000002905 0.000002823 15 6 -0.000000388 0.000002142 0.000000665 16 6 -0.000002099 0.000017371 0.000006774 17 6 -0.000004281 -0.000020229 0.000002129 18 1 -0.000000117 0.000000066 -0.000000004 19 1 -0.000010043 0.000000522 0.000002038 20 1 0.000002083 0.000000668 -0.000000512 21 1 0.000000072 -0.000000060 -0.000000018 22 8 -0.000003046 0.000001446 -0.000004346 23 8 0.000007209 0.000000449 0.000003264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027395 RMS 0.000006753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019951 RMS 0.000002471 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07656 0.00104 0.00175 0.00251 0.00486 Eigenvalues --- 0.00575 0.00831 0.00954 0.01126 0.01263 Eigenvalues --- 0.01499 0.01613 0.01795 0.01918 0.02131 Eigenvalues --- 0.02276 0.02414 0.02597 0.02829 0.02971 Eigenvalues --- 0.03144 0.03528 0.03968 0.04495 0.04879 Eigenvalues --- 0.05046 0.05244 0.05574 0.05733 0.05823 Eigenvalues --- 0.06737 0.07133 0.08508 0.08855 0.08904 Eigenvalues --- 0.10230 0.10251 0.10420 0.11795 0.18558 Eigenvalues --- 0.20907 0.21705 0.22634 0.23054 0.23827 Eigenvalues --- 0.24078 0.25119 0.25446 0.26357 0.26453 Eigenvalues --- 0.26699 0.27570 0.28106 0.29252 0.29991 Eigenvalues --- 0.30479 0.32112 0.33085 0.35861 0.42083 Eigenvalues --- 0.52034 0.52683 0.59426 Eigenvectors required to have negative eigenvalues: R19 R14 R15 D89 D87 1 -0.55700 -0.49572 -0.19142 0.16535 -0.15071 D101 R12 D83 D85 R24 1 -0.14166 -0.13731 0.13322 -0.13246 0.12762 RFO step: Lambda0=2.022305080D-09 Lambda=-1.77876692D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011296 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R2 2.08945 0.00000 0.00000 0.00001 0.00001 2.08945 R3 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R4 2.85371 0.00000 0.00000 -0.00004 -0.00004 2.85367 R5 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 R6 2.10005 0.00000 0.00000 -0.00001 -0.00001 2.10004 R7 2.85365 0.00000 0.00000 0.00003 0.00003 2.85368 R8 4.40159 0.00000 0.00000 -0.00014 -0.00014 4.40145 R9 4.40248 0.00000 0.00000 -0.00057 -0.00057 4.40191 R10 2.05227 0.00000 0.00000 0.00001 0.00001 2.05227 R11 2.62363 0.00001 0.00000 -0.00003 -0.00003 2.62359 R12 2.66065 -0.00001 0.00000 -0.00001 -0.00001 2.66064 R13 2.05835 0.00000 0.00000 -0.00002 -0.00002 2.05833 R14 4.04724 0.00000 0.00000 0.00068 0.00068 4.04793 R15 4.45847 0.00000 0.00000 0.00026 0.00026 4.45873 R16 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R17 2.62355 0.00002 0.00000 0.00005 0.00005 2.62360 R18 2.05832 0.00000 0.00000 0.00002 0.00002 2.05833 R19 4.04835 -0.00001 0.00000 -0.00059 -0.00059 4.04776 R20 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R21 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R22 2.74587 0.00000 0.00000 0.00002 0.00002 2.74590 R23 2.74591 0.00000 0.00000 -0.00002 -0.00002 2.74589 R24 2.64438 0.00001 0.00000 0.00002 0.00002 2.64439 R25 2.02810 0.00000 0.00000 0.00002 0.00002 2.02812 R26 2.66722 0.00001 0.00000 0.00005 0.00005 2.66727 R27 2.02815 0.00000 0.00000 -0.00003 -0.00003 2.02812 R28 2.66732 0.00000 0.00000 -0.00006 -0.00006 2.66726 A1 1.92717 0.00000 0.00000 -0.00003 -0.00003 1.92714 A2 1.90601 0.00000 0.00000 0.00003 0.00003 1.90604 A3 1.96887 0.00000 0.00000 0.00002 0.00002 1.96889 A4 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A5 1.93896 0.00000 0.00000 -0.00003 -0.00003 1.93894 A6 1.87874 0.00000 0.00000 0.00001 0.00001 1.87874 A7 1.92718 0.00000 0.00000 -0.00004 -0.00004 1.92714 A8 1.90600 0.00000 0.00000 0.00004 0.00004 1.90604 A9 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A10 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A11 1.93901 0.00000 0.00000 -0.00004 -0.00004 1.93896 A12 1.87867 0.00000 0.00000 0.00004 0.00004 1.87872 A13 1.69722 0.00000 0.00000 0.00003 0.00003 1.69725 A14 1.69698 0.00000 0.00000 0.00013 0.00013 1.69711 A15 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A16 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A17 2.06023 0.00000 0.00000 0.00002 0.00002 2.06025 A18 2.09445 0.00000 0.00000 0.00006 0.00006 2.09451 A19 2.01601 0.00000 0.00000 0.00002 0.00002 2.01602 A20 1.66240 0.00000 0.00000 -0.00012 -0.00012 1.66228 A21 1.49360 0.00000 0.00000 -0.00011 -0.00011 1.49349 A22 2.09654 0.00000 0.00000 0.00002 0.00002 2.09656 A23 1.70241 0.00000 0.00000 -0.00016 -0.00016 1.70225 A24 2.16476 0.00000 0.00000 -0.00020 -0.00020 2.16457 A25 1.71222 0.00000 0.00000 0.00006 0.00006 1.71227 A26 1.38985 0.00000 0.00000 0.00009 0.00009 1.38994 A27 2.09694 0.00000 0.00000 0.00002 0.00002 2.09696 A28 2.06024 0.00000 0.00000 -0.00001 -0.00001 2.06024 A29 2.10993 0.00000 0.00000 -0.00001 -0.00001 2.10992 A30 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A31 2.01607 0.00000 0.00000 -0.00004 -0.00004 2.01603 A32 1.66229 0.00000 0.00000 0.00005 0.00005 1.66234 A33 2.09661 0.00000 0.00000 -0.00006 -0.00006 2.09656 A34 1.70221 0.00000 0.00000 0.00009 0.00009 1.70231 A35 1.71216 0.00000 0.00000 0.00008 0.00008 1.71224 A36 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A37 1.89743 0.00000 0.00000 -0.00002 -0.00002 1.89741 A38 1.89740 0.00000 0.00000 0.00002 0.00002 1.89742 A39 1.88612 0.00000 0.00000 0.00000 0.00000 1.88612 A40 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A41 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A42 1.88249 0.00000 0.00000 0.00008 0.00008 1.88257 A43 1.53318 0.00000 0.00000 0.00006 0.00006 1.53324 A44 1.77874 0.00000 0.00000 0.00011 0.00011 1.77885 A45 2.29960 0.00000 0.00000 -0.00009 -0.00009 2.29951 A46 1.90622 0.00000 0.00000 -0.00003 -0.00003 1.90619 A47 1.94731 0.00000 0.00000 -0.00001 -0.00001 1.94730 A48 1.88260 0.00000 0.00000 -0.00008 -0.00008 1.88252 A49 1.77889 0.00000 0.00000 -0.00001 -0.00001 1.77888 A50 2.29946 0.00000 0.00000 0.00009 0.00009 2.29955 A51 1.90618 0.00000 0.00000 0.00003 0.00003 1.90621 A52 1.94729 0.00000 0.00000 0.00005 0.00005 1.94733 A53 1.77891 0.00000 0.00000 -0.00007 -0.00007 1.77884 A54 0.96185 0.00000 0.00000 -0.00003 -0.00003 0.96182 A55 1.77867 0.00000 0.00000 0.00019 0.00019 1.77886 A56 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A57 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86978 D1 0.00028 0.00000 0.00000 -0.00007 -0.00007 0.00021 D2 2.01405 0.00000 0.00000 -0.00006 -0.00006 2.01398 D3 -2.18095 0.00000 0.00000 0.00001 0.00001 -2.18094 D4 -2.01349 0.00000 0.00000 -0.00007 -0.00007 -2.01356 D5 0.00028 0.00000 0.00000 -0.00007 -0.00007 0.00022 D6 2.08847 0.00000 0.00000 0.00001 0.00001 2.08848 D7 2.18143 0.00000 0.00000 -0.00011 -0.00011 2.18132 D8 -2.08799 0.00000 0.00000 -0.00011 -0.00011 -2.08809 D9 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00018 D10 1.64273 0.00000 0.00000 -0.00024 -0.00024 1.64248 D11 -2.58475 0.00000 0.00000 -0.00022 -0.00022 -2.58498 D12 -0.55535 0.00000 0.00000 -0.00023 -0.00023 -0.55558 D13 0.58839 0.00000 0.00000 -0.00008 -0.00008 0.58831 D14 -2.96194 0.00000 0.00000 0.00017 0.00017 -2.96177 D15 -1.18911 0.00000 0.00000 0.00017 0.00017 -1.18893 D16 -1.63032 0.00000 0.00000 0.00021 0.00021 -1.63011 D17 2.76310 0.00000 0.00000 -0.00012 -0.00012 2.76298 D18 -0.78722 0.00000 0.00000 0.00013 0.00013 -0.78709 D19 0.98561 0.00000 0.00000 0.00013 0.00013 0.98574 D20 0.54440 0.00000 0.00000 0.00017 0.00017 0.54457 D21 -1.51556 0.00000 0.00000 -0.00013 -0.00013 -1.51569 D22 1.21731 0.00000 0.00000 0.00012 0.00012 1.21742 D23 2.99014 0.00000 0.00000 0.00012 0.00012 2.99026 D24 2.54892 0.00000 0.00000 0.00016 0.00016 2.54908 D25 -1.64208 0.00000 0.00000 -0.00025 -0.00025 -1.64233 D26 2.58540 0.00000 0.00000 -0.00027 -0.00027 2.58513 D27 0.55606 0.00000 0.00000 -0.00031 -0.00031 0.55575 D28 -0.58865 0.00000 0.00000 0.00007 0.00007 -0.58858 D29 2.96126 0.00000 0.00000 0.00032 0.00032 2.96158 D30 1.18854 0.00000 0.00000 0.00021 0.00021 1.18875 D31 -2.76343 0.00000 0.00000 0.00015 0.00015 -2.76328 D32 0.78648 0.00000 0.00000 0.00040 0.00040 0.78689 D33 -0.98624 0.00000 0.00000 0.00029 0.00029 -0.98595 D34 1.51524 0.00000 0.00000 0.00014 0.00014 1.51539 D35 -1.21803 0.00000 0.00000 0.00039 0.00039 -1.21763 D36 -2.99075 0.00000 0.00000 0.00028 0.00028 -2.99047 D37 0.39397 0.00000 0.00000 0.00014 0.00014 0.39410 D38 -0.44066 0.00000 0.00000 0.00004 0.00004 -0.44061 D39 0.44008 0.00000 0.00000 0.00019 0.00019 0.44027 D40 2.71457 0.00000 0.00000 0.00008 0.00008 2.71465 D41 0.00059 0.00000 0.00000 -0.00018 -0.00018 0.00041 D42 -1.81379 0.00000 0.00000 -0.00015 -0.00015 -1.81394 D43 -1.71144 0.00000 0.00000 -0.00019 -0.00019 -1.71163 D44 -0.61854 0.00000 0.00000 0.00018 0.00018 -0.61835 D45 2.95068 0.00000 0.00000 -0.00008 -0.00008 2.95060 D46 1.13629 0.00000 0.00000 -0.00005 -0.00005 1.13624 D47 1.23865 0.00000 0.00000 -0.00009 -0.00009 1.23856 D48 0.00011 0.00000 0.00000 -0.00010 -0.00010 0.00001 D49 2.95172 0.00000 0.00000 -0.00006 -0.00006 2.95167 D50 -2.95145 0.00000 0.00000 -0.00020 -0.00020 -2.95165 D51 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00001 D52 1.11670 0.00000 0.00000 0.00003 0.00003 1.11673 D53 3.12258 0.00000 0.00000 0.00003 0.00003 3.12261 D54 -0.99943 0.00000 0.00000 0.00003 0.00003 -0.99939 D55 1.00646 0.00000 0.00000 0.00002 0.00002 1.00648 D56 -3.12904 0.00000 0.00000 0.00004 0.00004 -3.12900 D57 -1.12316 0.00000 0.00000 0.00003 0.00003 -1.12313 D58 -0.28342 0.00000 0.00000 -0.00010 -0.00010 -0.28352 D59 -2.44013 0.00000 0.00000 -0.00002 -0.00002 -2.44015 D60 1.75779 0.00000 0.00000 -0.00007 -0.00007 1.75772 D61 0.61841 0.00000 0.00000 0.00003 0.00003 0.61843 D62 -2.95038 0.00000 0.00000 -0.00023 -0.00023 -2.95061 D63 -1.13617 0.00000 0.00000 -0.00009 -0.00009 -1.13626 D64 -2.71464 0.00000 0.00000 0.00007 0.00007 -2.71457 D65 -0.00025 0.00000 0.00000 -0.00019 -0.00019 -0.00043 D66 1.81396 0.00000 0.00000 -0.00004 -0.00004 1.81392 D67 -1.11685 0.00000 0.00000 0.00002 0.00002 -1.11683 D68 1.21276 0.00000 0.00000 -0.00003 -0.00003 1.21273 D69 -3.12267 0.00000 0.00000 -0.00002 -0.00002 -3.12269 D70 0.99922 0.00000 0.00000 0.00005 0.00005 0.99927 D71 -2.95435 0.00000 0.00000 0.00000 0.00000 -2.95435 D72 -1.00659 0.00000 0.00000 0.00000 0.00000 -1.00659 D73 3.12885 0.00000 0.00000 0.00003 0.00003 3.12888 D74 -0.82472 0.00000 0.00000 -0.00002 -0.00002 -0.82474 D75 1.12304 0.00000 0.00000 -0.00001 -0.00001 1.12303 D76 1.88899 0.00000 0.00000 -0.00001 -0.00001 1.88898 D77 -2.17548 0.00000 0.00000 -0.00002 -0.00002 -2.17550 D78 -0.15262 0.00000 0.00000 -0.00002 -0.00002 -0.15264 D79 -1.88906 0.00000 0.00000 0.00012 0.00012 -1.88894 D80 2.17543 0.00000 0.00000 0.00010 0.00010 2.17553 D81 0.15257 0.00000 0.00000 0.00010 0.00010 0.15267 D82 0.00012 0.00000 0.00000 -0.00004 -0.00004 0.00008 D83 1.80800 0.00000 0.00000 -0.00034 -0.00034 1.80766 D84 -1.91995 0.00000 0.00000 0.00000 0.00000 -1.91995 D85 -1.80756 0.00000 0.00000 -0.00016 -0.00016 -1.80773 D86 0.00031 0.00000 0.00000 -0.00046 -0.00046 -0.00015 D87 2.55555 0.00000 0.00000 -0.00012 -0.00012 2.55543 D88 1.91998 0.00000 0.00000 0.00010 0.00010 1.92008 D89 -2.55533 0.00000 0.00000 -0.00019 -0.00019 -2.55552 D90 -0.00009 0.00000 0.00000 0.00014 0.00014 0.00005 D91 -0.73399 0.00000 0.00000 -0.00012 -0.00012 -0.73410 D92 1.22422 0.00000 0.00000 0.00002 0.00002 1.22424 D93 -2.51357 0.00000 0.00000 -0.00026 -0.00026 -2.51383 D94 1.89190 0.00000 0.00000 -0.00003 -0.00003 1.89187 D95 -0.09639 0.00000 0.00000 -0.00015 -0.00015 -0.09655 D96 -2.77839 0.00000 0.00000 0.00008 0.00008 -2.77831 D97 -1.22412 0.00000 0.00000 0.00022 0.00022 -1.22390 D98 2.51410 0.00000 0.00000 -0.00012 -0.00012 2.51397 D99 -1.89194 0.00000 0.00000 0.00001 0.00001 -1.89192 D100 0.09654 0.00000 0.00000 -0.00008 -0.00008 0.09647 D101 2.77818 0.00000 0.00000 0.00021 0.00021 2.77838 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-7.882662D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5426 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1057 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1113 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5101 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1057 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1113 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5101 -DE/DX = 0.0 ! ! R8 R(3,20) 2.3292 -DE/DX = 0.0 ! ! R9 R(5,19) 2.3297 -DE/DX = 0.0 ! ! R10 R(7,8) 1.086 -DE/DX = 0.0 ! ! R11 R(7,9) 1.3884 -DE/DX = 0.0 ! ! R12 R(7,11) 1.408 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0892 -DE/DX = 0.0 ! ! R14 R(9,17) 2.1417 -DE/DX = 0.0 ! ! R15 R(9,20) 2.3593 -DE/DX = 0.0 ! ! R16 R(11,12) 1.086 -DE/DX = 0.0 ! ! R17 R(11,13) 1.3883 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0892 -DE/DX = 0.0 ! ! R19 R(13,16) 2.1423 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0979 -DE/DX = 0.0 ! ! R21 R(15,21) 1.0972 -DE/DX = 0.0 ! ! R22 R(15,22) 1.4531 -DE/DX = 0.0 ! ! R23 R(15,23) 1.4531 -DE/DX = 0.0 ! ! R24 R(16,17) 1.3993 -DE/DX = 0.0 ! ! R25 R(16,19) 1.0732 -DE/DX = 0.0 ! ! R26 R(16,23) 1.4114 -DE/DX = 0.0 ! ! R27 R(17,20) 1.0732 -DE/DX = 0.0 ! ! R28 R(17,22) 1.4115 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.4186 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2065 -DE/DX = 0.0 ! ! A3 A(2,1,9) 112.8081 -DE/DX = 0.0 ! ! A4 A(3,1,4) 105.341 -DE/DX = 0.0 ! ! A5 A(3,1,9) 111.0945 -DE/DX = 0.0 ! ! A6 A(4,1,9) 107.6437 -DE/DX = 0.0 ! ! A7 A(1,2,5) 110.4192 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.2058 -DE/DX = 0.0 ! ! A9 A(1,2,13) 112.8091 -DE/DX = 0.0 ! ! A10 A(5,2,6) 105.3411 -DE/DX = 0.0 ! ! A11 A(5,2,13) 111.0969 -DE/DX = 0.0 ! ! A12 A(6,2,13) 107.6399 -DE/DX = 0.0 ! ! A13 A(1,3,20) 97.2438 -DE/DX = 0.0 ! ! A14 A(2,5,19) 97.23 -DE/DX = 0.0 ! ! A15 A(8,7,9) 120.8889 -DE/DX = 0.0 ! ! A16 A(8,7,11) 120.147 -DE/DX = 0.0 ! ! A17 A(9,7,11) 118.0423 -DE/DX = 0.0 ! ! A18 A(1,9,7) 120.0033 -DE/DX = 0.0 ! ! A19 A(1,9,10) 115.5087 -DE/DX = 0.0 ! ! A20 A(1,9,17) 95.2485 -DE/DX = 0.0 ! ! A21 A(1,9,20) 85.5768 -DE/DX = 0.0 ! ! A22 A(7,9,10) 120.1227 -DE/DX = 0.0 ! ! A23 A(7,9,17) 97.5411 -DE/DX = 0.0 ! ! A24 A(7,9,20) 124.0319 -DE/DX = 0.0 ! ! A25 A(10,9,17) 98.1028 -DE/DX = 0.0 ! ! A26 A(10,9,20) 79.6325 -DE/DX = 0.0 ! ! A27 A(7,11,12) 120.1457 -DE/DX = 0.0 ! ! A28 A(7,11,13) 118.0432 -DE/DX = 0.0 ! ! A29 A(12,11,13) 120.8899 -DE/DX = 0.0 ! ! A30 A(2,13,11) 120.0039 -DE/DX = 0.0 ! ! A31 A(2,13,14) 115.5123 -DE/DX = 0.0 ! ! A32 A(2,13,16) 95.2424 -DE/DX = 0.0 ! ! A33 A(11,13,14) 120.1271 -DE/DX = 0.0 ! ! A34 A(11,13,16) 97.5296 -DE/DX = 0.0 ! ! A35 A(14,13,16) 98.0993 -DE/DX = 0.0 ! ! A36 A(18,15,21) 116.3554 -DE/DX = 0.0 ! ! A37 A(18,15,22) 108.7145 -DE/DX = 0.0 ! ! A38 A(18,15,23) 108.7129 -DE/DX = 0.0 ! ! A39 A(21,15,22) 108.0667 -DE/DX = 0.0 ! ! A40 A(21,15,23) 108.0662 -DE/DX = 0.0 ! ! A41 A(22,15,23) 106.4975 -DE/DX = 0.0 ! ! A42 A(13,16,17) 107.8588 -DE/DX = 0.0 ! ! A43 A(13,16,19) 87.8447 -DE/DX = 0.0 ! ! A44 A(13,16,23) 101.9142 -DE/DX = 0.0 ! ! A45 A(17,16,19) 131.7573 -DE/DX = 0.0 ! ! A46 A(17,16,23) 109.2183 -DE/DX = 0.0 ! ! A47 A(19,16,23) 111.5725 -DE/DX = 0.0 ! ! A48 A(9,17,16) 107.8653 -DE/DX = 0.0 ! ! A49 A(9,17,22) 101.9229 -DE/DX = 0.0 ! ! A50 A(16,17,20) 131.7495 -DE/DX = 0.0 ! ! A51 A(16,17,22) 109.2161 -DE/DX = 0.0 ! ! A52 A(20,17,22) 111.5713 -DE/DX = 0.0 ! ! A53 A(5,19,16) 101.924 -DE/DX = 0.0 ! ! A54 A(3,20,9) 55.1098 -DE/DX = 0.0 ! ! A55 A(3,20,17) 101.9101 -DE/DX = 0.0 ! ! A56 A(15,22,17) 107.13 -DE/DX = 0.0 ! ! A57 A(15,23,16) 107.1307 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.016 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 115.3963 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -124.9593 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -115.3643 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 0.0161 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) 119.6604 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) 124.9868 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) -119.6328 -DE/DX = 0.0 ! ! D9 D(9,1,2,13) 0.0115 -DE/DX = 0.0 ! ! D10 D(2,1,3,20) 94.1214 -DE/DX = 0.0 ! ! D11 D(4,1,3,20) -148.0955 -DE/DX = 0.0 ! ! D12 D(9,1,3,20) -31.8194 -DE/DX = 0.0 ! ! D13 D(2,1,9,7) 33.712 -DE/DX = 0.0 ! ! D14 D(2,1,9,10) -169.7064 -DE/DX = 0.0 ! ! D15 D(2,1,9,17) -68.1307 -DE/DX = 0.0 ! ! D16 D(2,1,9,20) -93.4103 -DE/DX = 0.0 ! ! D17 D(3,1,9,7) 158.3142 -DE/DX = 0.0 ! ! D18 D(3,1,9,10) -45.1042 -DE/DX = 0.0 ! ! D19 D(3,1,9,17) 56.4714 -DE/DX = 0.0 ! ! D20 D(3,1,9,20) 31.1918 -DE/DX = 0.0 ! ! D21 D(4,1,9,7) -86.8351 -DE/DX = 0.0 ! ! D22 D(4,1,9,10) 69.7465 -DE/DX = 0.0 ! ! D23 D(4,1,9,17) 171.3222 -DE/DX = 0.0 ! ! D24 D(4,1,9,20) 146.0426 -DE/DX = 0.0 ! ! D25 D(1,2,5,19) -94.0845 -DE/DX = 0.0 ! ! D26 D(6,2,5,19) 148.1328 -DE/DX = 0.0 ! ! D27 D(13,2,5,19) 31.8599 -DE/DX = 0.0 ! ! D28 D(1,2,13,11) -33.7273 -DE/DX = 0.0 ! ! D29 D(1,2,13,14) 169.6678 -DE/DX = 0.0 ! ! D30 D(1,2,13,16) 68.0984 -DE/DX = 0.0 ! ! D31 D(5,2,13,11) -158.3329 -DE/DX = 0.0 ! ! D32 D(5,2,13,14) 45.0621 -DE/DX = 0.0 ! ! D33 D(5,2,13,16) -56.5073 -DE/DX = 0.0 ! ! D34 D(6,2,13,11) 86.8171 -DE/DX = 0.0 ! ! D35 D(6,2,13,14) -69.7878 -DE/DX = 0.0 ! ! D36 D(6,2,13,16) -171.3572 -DE/DX = 0.0 ! ! D37 D(1,3,20,9) 22.5725 -DE/DX = 0.0 ! ! D38 D(1,3,20,17) -25.2479 -DE/DX = 0.0 ! ! D39 D(2,5,19,16) 25.2149 -DE/DX = 0.0 ! ! D40 D(8,7,9,1) 155.5331 -DE/DX = 0.0 ! ! D41 D(8,7,9,10) 0.0339 -DE/DX = 0.0 ! ! D42 D(8,7,9,17) -103.9227 -DE/DX = 0.0 ! ! D43 D(8,7,9,20) -98.0583 -DE/DX = 0.0 ! ! D44 D(11,7,9,1) -35.4395 -DE/DX = 0.0 ! ! D45 D(11,7,9,10) 169.0613 -DE/DX = 0.0 ! ! D46 D(11,7,9,17) 65.1047 -DE/DX = 0.0 ! ! D47 D(11,7,9,20) 70.9692 -DE/DX = 0.0 ! ! D48 D(8,7,11,12) 0.0063 -DE/DX = 0.0 ! ! D49 D(8,7,11,13) 169.1213 -DE/DX = 0.0 ! ! D50 D(9,7,11,12) -169.1056 -DE/DX = 0.0 ! ! D51 D(9,7,11,13) 0.0094 -DE/DX = 0.0 ! ! D52 D(1,9,17,16) 63.982 -DE/DX = 0.0 ! ! D53 D(1,9,17,22) 178.9106 -DE/DX = 0.0 ! ! D54 D(7,9,17,16) -57.2629 -DE/DX = 0.0 ! ! D55 D(7,9,17,22) 57.6658 -DE/DX = 0.0 ! ! D56 D(10,9,17,16) -179.2807 -DE/DX = 0.0 ! ! D57 D(10,9,17,22) -64.3521 -DE/DX = 0.0 ! ! D58 D(1,9,20,3) -16.2388 -DE/DX = 0.0 ! ! D59 D(7,9,20,3) -139.8092 -DE/DX = 0.0 ! ! D60 D(10,9,20,3) 100.7139 -DE/DX = 0.0 ! ! D61 D(7,11,13,2) 35.4321 -DE/DX = 0.0 ! ! D62 D(7,11,13,14) -169.0444 -DE/DX = 0.0 ! ! D63 D(7,11,13,16) -65.0979 -DE/DX = 0.0 ! ! D64 D(12,11,13,2) -155.5376 -DE/DX = 0.0 ! ! D65 D(12,11,13,14) -0.0141 -DE/DX = 0.0 ! ! D66 D(12,11,13,16) 103.9323 -DE/DX = 0.0 ! ! D67 D(2,13,16,17) -63.9908 -DE/DX = 0.0 ! ! D68 D(2,13,16,19) 69.486 -DE/DX = 0.0 ! ! D69 D(2,13,16,23) -178.9156 -DE/DX = 0.0 ! ! D70 D(11,13,16,17) 57.2513 -DE/DX = 0.0 ! ! D71 D(11,13,16,19) -169.2719 -DE/DX = 0.0 ! ! D72 D(11,13,16,23) -57.6735 -DE/DX = 0.0 ! ! D73 D(14,13,16,17) 179.2701 -DE/DX = 0.0 ! ! D74 D(14,13,16,19) -47.2531 -DE/DX = 0.0 ! ! D75 D(14,13,16,23) 64.3453 -DE/DX = 0.0 ! ! D76 D(18,15,22,17) 108.2309 -DE/DX = 0.0 ! ! D77 D(21,15,22,17) -124.6456 -DE/DX = 0.0 ! ! D78 D(23,15,22,17) -8.7447 -DE/DX = 0.0 ! ! D79 D(18,15,23,16) -108.235 -DE/DX = 0.0 ! ! D80 D(21,15,23,16) 124.6429 -DE/DX = 0.0 ! ! D81 D(22,15,23,16) 8.7416 -DE/DX = 0.0 ! ! D82 D(13,16,17,9) 0.0069 -DE/DX = 0.0 ! ! D83 D(13,16,17,20) 103.5906 -DE/DX = 0.0 ! ! D84 D(13,16,17,22) -110.005 -DE/DX = 0.0 ! ! D85 D(19,16,17,9) -103.5657 -DE/DX = 0.0 ! ! D86 D(19,16,17,20) 0.018 -DE/DX = 0.0 ! ! D87 D(19,16,17,22) 146.4224 -DE/DX = 0.0 ! ! D88 D(23,16,17,9) 110.0066 -DE/DX = 0.0 ! ! D89 D(23,16,17,20) -146.4097 -DE/DX = 0.0 ! ! D90 D(23,16,17,22) -0.0053 -DE/DX = 0.0 ! ! D91 D(13,16,19,5) -42.0543 -DE/DX = 0.0 ! ! D92 D(17,16,19,5) 70.1429 -DE/DX = 0.0 ! ! D93 D(23,16,19,5) -144.017 -DE/DX = 0.0 ! ! D94 D(13,16,23,15) 108.3977 -DE/DX = 0.0 ! ! D95 D(17,16,23,15) -5.523 -DE/DX = 0.0 ! ! D96 D(19,16,23,15) -159.19 -DE/DX = 0.0 ! ! D97 D(16,17,20,3) -70.1367 -DE/DX = 0.0 ! ! D98 D(22,17,20,3) 144.0471 -DE/DX = 0.0 ! ! D99 D(9,17,22,15) -108.3999 -DE/DX = 0.0 ! ! D100 D(16,17,22,15) 5.5314 -DE/DX = 0.0 ! ! D101 D(20,17,22,15) 159.1779 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078809 -0.784916 -0.559536 2 6 0 -2.085727 0.757574 -0.572878 3 1 0 -2.019045 -1.179335 -1.590753 4 1 0 -3.049008 -1.151417 -0.160346 5 1 0 -2.029713 1.134625 -1.610776 6 1 0 -3.059107 1.122202 -0.179735 7 6 0 -0.589601 -0.693347 1.460040 8 1 0 -0.121866 -1.229543 2.280490 9 6 0 -0.981972 -1.357929 0.305947 10 1 0 -0.823409 -2.431513 0.212663 11 6 0 -0.595752 0.714540 1.447678 12 1 0 -0.132684 1.269107 2.258515 13 6 0 -0.994001 1.355299 0.282232 14 1 0 -0.844615 2.428356 0.169902 15 6 0 2.406607 0.013544 0.316263 16 6 0 0.616553 0.694039 -0.966082 17 6 0 0.622577 -0.705236 -0.953552 18 1 0 2.245038 0.022547 1.402129 19 1 0 0.282942 1.400794 -1.701617 20 1 0 0.295299 -1.427804 -1.676497 21 1 0 3.450686 0.015086 -0.020844 22 8 0 1.754417 -1.158583 -0.242425 23 8 0 1.744274 1.169811 -0.263207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542564 0.000000 3 H 1.105689 2.189095 0.000000 4 H 1.111289 2.177692 1.762858 0.000000 5 H 2.189099 1.105684 2.314072 2.892870 0.000000 6 H 2.177690 1.111298 2.893057 2.273724 1.762863 7 C 2.510938 2.911412 3.403944 2.980631 3.852962 8 H 3.477509 3.993382 4.311420 3.812080 4.936712 9 C 1.510117 2.542826 2.169075 2.129018 3.314274 10 H 2.209887 3.518636 2.499961 2.594431 4.182994 11 C 2.911483 2.510881 3.852868 3.476493 3.403947 12 H 3.993473 3.477474 4.936608 4.496085 4.311405 13 C 2.542814 1.510084 3.314085 3.271476 2.169072 14 H 3.518584 2.209885 4.182658 4.217012 2.499802 15 C 4.639344 4.639527 4.964480 5.598931 4.965001 16 C 3.101219 2.731476 3.293345 4.182255 2.759070 17 C 2.731131 3.101553 2.758435 3.782696 3.294187 18 H 4.816199 4.816268 5.346425 5.643265 5.346756 19 H 3.414607 2.701550 3.459552 4.471151 2.329693 20 H 2.701350 3.415133 2.329222 3.682322 3.460641 21 H 5.612976 5.613190 5.814569 6.605015 5.815154 22 O 3.864428 4.304366 4.007173 4.804132 4.631503 23 O 4.304036 3.864549 4.630706 5.326747 4.007512 6 7 8 9 10 6 H 0.000000 7 C 3.476138 0.000000 8 H 4.495642 1.086012 0.000000 9 C 3.271304 1.388364 2.157565 0.000000 10 H 4.216778 2.152170 2.492550 1.089232 0.000000 11 C 2.980399 1.407955 2.167396 2.397466 3.387438 12 H 3.811902 2.167386 2.498771 3.381587 4.284530 13 C 2.128946 2.397440 3.381577 2.713358 3.791291 14 H 2.594660 3.387406 4.284528 3.791217 4.860103 15 C 5.599032 3.284080 3.434622 3.655613 4.052411 16 C 3.783139 3.043964 3.845213 2.895498 3.637582 17 C 4.182477 2.700915 3.359780 2.141710 2.535934 18 H 5.643180 2.924216 2.818063 3.677080 4.105192 19 H 3.682802 3.891379 4.789543 3.638800 4.424370 20 H 4.471562 3.340709 3.983853 2.359319 2.414097 21 H 6.605177 4.361057 4.428134 4.651926 4.930341 22 O 5.326906 2.934153 3.144929 2.797906 2.910781 23 O 4.804342 3.447885 3.963556 3.761093 4.448481 11 12 13 14 15 11 C 0.000000 12 H 1.086018 0.000000 13 C 1.388322 2.157542 0.000000 14 H 2.152164 2.492591 1.089213 0.000000 15 C 3.284152 3.434643 3.655899 4.052552 0.000000 16 C 2.701174 3.360072 2.142297 2.536400 2.304729 17 C 3.044009 3.845233 2.895908 3.637883 2.304742 18 H 2.924212 2.817955 3.677195 4.105149 1.097857 19 H 3.340824 3.984059 2.359726 2.414508 3.241335 20 H 3.891539 4.789657 3.639309 4.424766 3.241326 21 H 4.361130 4.428158 4.652232 4.930503 1.097153 22 O 3.447946 3.963525 3.761471 4.448720 1.453053 23 O 2.934301 3.145141 2.798224 2.910990 1.453074 16 17 18 19 20 16 C 0.000000 17 C 1.399343 0.000000 18 H 2.951489 2.951487 0.000000 19 H 1.073224 2.260600 3.922068 0.000000 20 H 2.260555 1.073250 3.922108 2.828736 0.000000 21 H 3.063782 3.063823 1.865072 3.844449 3.844422 22 O 2.291423 1.411484 2.083346 3.293158 2.063508 23 O 1.411434 2.291414 2.083344 2.063460 3.293101 21 22 23 21 H 0.000000 22 O 2.074590 0.000000 23 O 2.074602 2.328509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080871 0.771502 -0.574197 2 6 0 2.081226 -0.771062 -0.574213 3 1 0 2.018211 1.157248 -1.608519 4 1 0 3.054364 1.137307 -0.182455 5 1 0 2.019032 -1.156824 -1.608552 6 1 0 3.054789 -1.136417 -0.182201 7 6 0 0.600238 0.703723 1.452608 8 1 0 0.138401 1.248973 2.270429 9 6 0 0.990299 1.356633 0.291094 10 1 0 0.835854 2.430036 0.189214 11 6 0 0.600397 -0.704232 1.452410 12 1 0 0.138585 -1.249798 2.270042 13 6 0 0.990782 -1.356725 0.290821 14 1 0 0.836376 -2.430067 0.188442 15 6 0 -2.403954 -0.000268 0.328148 16 6 0 -0.622475 -0.699428 -0.956096 17 6 0 -0.622542 0.699915 -0.955656 18 1 0 -2.237623 -0.000577 1.413332 19 1 0 -0.295103 -1.413924 -1.686940 20 1 0 -0.295421 1.414811 -1.686259 21 1 0 -3.449511 -0.000280 -0.004350 22 8 0 -1.749305 1.164202 -0.243523 23 8 0 -1.749072 -1.164307 -0.244189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533653 1.0814496 0.9943021 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96427 -0.95368 1 1 C 1S 0.05197 0.35854 0.01631 -0.16237 0.36119 2 1PX -0.01963 -0.06175 -0.00806 -0.01082 0.05274 3 1PY -0.00819 -0.05602 0.01026 0.02731 -0.06899 4 1PZ 0.00953 0.05335 0.00311 0.05523 -0.03085 5 2 C 1S 0.05196 0.35853 -0.01642 -0.16198 0.36162 6 1PX -0.01963 -0.06177 0.00807 -0.01092 0.05259 7 1PY 0.00818 0.05600 0.01025 -0.02755 0.06876 8 1PZ 0.00953 0.05335 -0.00312 0.05530 -0.03076 9 3 H 1S 0.02106 0.13601 0.00915 -0.09989 0.16250 10 4 H 1S 0.01688 0.13861 0.00626 -0.06368 0.16926 11 5 H 1S 0.02105 0.13599 -0.00918 -0.09969 0.16272 12 6 H 1S 0.01688 0.13861 -0.00630 -0.06350 0.16945 13 7 C 1S 0.07834 0.31890 0.02252 0.34706 -0.26126 14 1PX -0.00693 0.04182 -0.00278 -0.00626 0.03269 15 1PY -0.01518 -0.05625 0.01638 -0.08256 0.06021 16 1PZ -0.03270 -0.10652 -0.01276 0.00633 -0.00102 17 8 H 1S 0.02534 0.09111 0.01098 0.14468 -0.11126 18 9 C 1S 0.07849 0.34278 0.04736 0.07158 -0.02345 19 1PX -0.01942 0.03425 -0.01570 -0.03915 0.12763 20 1PY -0.02806 -0.10654 0.00221 -0.03784 0.01321 21 1PZ -0.00058 0.01493 -0.00397 0.14885 -0.11343 22 10 H 1S 0.02764 0.10994 0.02649 0.00883 -0.00950 23 11 C 1S 0.07833 0.31890 -0.02259 0.34740 -0.26090 24 1PX -0.00693 0.04182 0.00275 -0.00623 0.03275 25 1PY 0.01519 0.05629 0.01636 0.08231 -0.06047 26 1PZ -0.03269 -0.10649 0.01278 0.00620 -0.00120 27 12 H 1S 0.02534 0.09111 -0.01100 0.14483 -0.11110 28 13 C 1S 0.07846 0.34276 -0.04743 0.07229 -0.02267 29 1PX -0.01941 0.03423 0.01567 -0.03917 0.12767 30 1PY 0.02806 0.10655 0.00218 0.03777 -0.01317 31 1PZ -0.00057 0.01497 0.00397 0.14886 -0.11343 32 14 H 1S 0.02763 0.10992 -0.02650 0.00916 -0.00913 33 15 C 1S 0.32743 -0.12255 0.00007 0.32590 0.30488 34 1PX 0.15187 -0.02442 -0.00001 -0.02603 -0.03260 35 1PY 0.00004 0.00001 0.24857 0.00002 0.00005 36 1PZ -0.11809 0.03799 0.00006 0.03216 0.00049 37 16 C 1S 0.29774 0.08222 -0.15946 -0.34013 -0.26023 38 1PX -0.13709 0.09795 0.12176 -0.00280 0.00104 39 1PY 0.07170 0.01745 0.11271 -0.07181 -0.05846 40 1PZ 0.09578 -0.00358 -0.07636 0.05879 0.00778 41 17 C 1S 0.29772 0.08231 0.15946 -0.34025 -0.26037 42 1PX -0.13706 0.09794 -0.12180 -0.00287 0.00095 43 1PY -0.07179 -0.01738 0.11263 0.07169 0.05835 44 1PZ 0.09571 -0.00356 0.07641 0.05885 0.00780 45 18 H 1S 0.10655 -0.03309 0.00002 0.16316 0.12532 46 19 H 1S 0.07465 0.05559 -0.06661 -0.15759 -0.09781 47 20 H 1S 0.07466 0.05563 0.06660 -0.15771 -0.09794 48 21 H 1S 0.09841 -0.04773 0.00002 0.15055 0.14906 49 22 O 1S 0.46975 -0.14648 0.62346 0.04742 0.07259 50 1PX 0.06625 0.03278 0.06256 -0.16034 -0.15762 51 1PY -0.21020 0.05235 -0.08801 -0.04670 -0.05147 52 1PZ -0.02420 -0.00929 -0.02666 0.13814 0.10536 53 23 O 1S 0.46983 -0.14663 -0.62339 0.04732 0.07244 54 1PX 0.06622 0.03276 -0.06257 -0.16028 -0.15754 55 1PY 0.21024 -0.05236 -0.08798 0.04656 0.05134 56 1PZ -0.02410 -0.00930 0.02665 0.13814 0.10535 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 1 1 C 1S 0.24955 -0.05802 0.01006 0.35335 -0.14468 2 1PX -0.06396 -0.03202 0.00624 0.02912 -0.16665 3 1PY 0.14710 0.00949 0.00647 0.19064 0.15112 4 1PZ 0.05249 -0.01773 0.03329 -0.03599 0.11408 5 2 C 1S -0.24923 -0.05799 -0.00995 -0.35331 -0.14473 6 1PX 0.06397 -0.03202 -0.00614 -0.02918 -0.16662 7 1PY 0.14719 -0.00953 0.00660 0.19065 -0.15117 8 1PZ -0.05244 -0.01770 -0.03334 0.03595 0.11403 9 3 H 1S 0.11799 -0.01045 -0.01808 0.21521 -0.09225 10 4 H 1S 0.11734 -0.04287 0.01544 0.19982 -0.09836 11 5 H 1S -0.11788 -0.01046 0.01812 -0.21518 -0.09227 12 6 H 1S -0.11717 -0.04285 -0.01537 -0.19979 -0.09839 13 7 C 1S 0.22649 -0.04027 0.13056 -0.27366 -0.19908 14 1PX 0.03159 -0.01985 0.01662 0.02374 0.07297 15 1PY 0.16126 0.00335 0.08809 -0.18283 0.22229 16 1PZ -0.09482 -0.00556 -0.01022 0.01482 -0.21601 17 8 H 1S 0.10205 -0.01398 0.07699 -0.17633 -0.13885 18 9 C 1S 0.45042 -0.01739 0.08664 -0.05588 0.36696 19 1PX 0.02352 -0.03109 0.02991 0.18348 -0.01678 20 1PY 0.01793 -0.00426 -0.00689 0.00341 0.13521 21 1PZ 0.01945 -0.02975 0.10395 -0.23224 -0.02719 22 10 H 1S 0.21565 -0.00751 0.02297 -0.02655 0.25166 23 11 C 1S -0.22644 -0.04015 -0.13039 0.27370 -0.19911 24 1PX -0.03162 -0.01984 -0.01667 -0.02371 0.07303 25 1PY 0.16124 -0.00344 0.08824 -0.18280 -0.22220 26 1PZ 0.09488 -0.00559 0.01037 -0.01482 -0.21607 27 12 H 1S -0.10202 -0.01392 -0.07689 0.17636 -0.13887 28 13 C 1S -0.45036 -0.01726 -0.08690 0.05580 0.36693 29 1PX -0.02337 -0.03107 -0.02984 -0.18351 -0.01681 30 1PY 0.01794 0.00423 -0.00674 0.00332 -0.13521 31 1PZ -0.01943 -0.02968 -0.10389 0.23223 -0.02727 32 14 H 1S -0.21564 -0.00743 -0.02316 0.02651 0.25166 33 15 C 1S 0.00057 0.44578 0.00003 -0.00002 0.03931 34 1PX -0.00006 -0.09704 -0.00004 -0.00001 -0.02293 35 1PY -0.06682 -0.00006 0.28200 0.06817 0.00012 36 1PZ 0.00003 0.08246 0.00009 0.00001 0.01776 37 16 C 1S -0.08369 0.24791 0.34479 0.06158 -0.04202 38 1PX -0.05070 0.12910 -0.02466 -0.01349 0.06118 39 1PY 0.05944 0.21368 -0.23458 -0.04147 -0.08087 40 1PZ -0.00325 -0.09954 -0.04247 0.01745 0.03658 41 17 C 1S 0.08278 0.24792 -0.34472 -0.06163 -0.04225 42 1PX 0.05080 0.12912 0.02470 0.01350 0.06125 43 1PY 0.05964 -0.21360 -0.23466 -0.04142 0.08070 44 1PZ 0.00339 -0.09967 0.04231 -0.01752 0.03666 45 18 H 1S 0.00027 0.23521 0.00002 -0.00001 0.01923 46 19 H 1S -0.07503 0.10067 0.25993 0.02601 0.01412 47 20 H 1S 0.07466 0.10068 -0.25990 -0.02599 0.01394 48 21 H 1S 0.00027 0.23734 0.00002 -0.00001 0.02863 49 22 O 1S -0.09224 -0.37006 0.11790 0.03479 0.03691 50 1PX 0.05343 -0.09854 -0.30256 -0.08120 -0.01449 51 1PY 0.02190 -0.16920 -0.06454 -0.01489 0.03684 52 1PZ -0.02368 0.07992 0.23235 0.04213 0.03686 53 23 O 1S 0.09233 -0.37002 -0.11800 -0.03471 0.03685 54 1PX -0.05399 -0.09857 0.30258 0.08117 -0.01423 55 1PY 0.02205 0.16915 -0.06432 -0.01489 -0.03693 56 1PZ 0.02413 0.08003 -0.23242 -0.04215 0.03663 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 1 1 C 1S 0.00593 0.01754 -0.00524 0.17285 0.00367 2 1PX -0.00577 0.06963 -0.17209 0.17817 0.25763 3 1PY -0.06728 0.07305 -0.13846 0.06654 -0.01831 4 1PZ 0.14641 -0.15188 -0.00251 -0.06955 0.26321 5 2 C 1S 0.00586 0.01752 -0.00518 -0.17285 0.00358 6 1PX -0.00583 0.06964 -0.17207 -0.17849 0.25744 7 1PY 0.06731 -0.07300 0.13836 0.06651 0.01847 8 1PZ 0.14641 -0.15191 -0.00249 0.06926 0.26320 9 3 H 1S -0.11123 0.11454 -0.02555 0.13299 -0.18415 10 4 H 1S 0.01658 0.03093 -0.13475 0.18348 0.21557 11 5 H 1S -0.11126 0.11457 -0.02557 -0.13285 -0.18414 12 6 H 1S 0.01654 0.03087 -0.13465 -0.18370 0.21544 13 7 C 1S -0.05639 -0.00351 -0.03822 0.21859 -0.01549 14 1PX 0.08939 -0.15547 0.01926 -0.04437 0.08017 15 1PY -0.03109 0.11677 -0.17269 0.12275 0.05497 16 1PZ -0.16902 0.13711 -0.17110 0.14087 -0.04030 17 8 H 1S -0.14208 0.14866 -0.16094 0.23331 -0.03038 18 9 C 1S 0.01960 0.00390 -0.05528 -0.21926 -0.01730 19 1PX 0.04725 -0.08966 -0.03972 0.04693 0.05521 20 1PY -0.14474 0.18798 -0.24655 -0.16949 -0.00419 21 1PZ 0.05185 -0.04191 -0.07118 0.13963 0.12712 22 10 H 1S -0.09550 0.13322 -0.17541 -0.23892 -0.02348 23 11 C 1S -0.05638 -0.00351 -0.03814 -0.21857 -0.01552 24 1PX 0.08938 -0.15545 0.01923 0.04431 0.08018 25 1PY 0.03116 -0.11685 0.17270 0.12285 -0.05491 26 1PZ -0.16900 0.13708 -0.17101 -0.14089 -0.04037 27 12 H 1S -0.14207 0.14868 -0.16086 -0.23333 -0.03044 28 13 C 1S 0.01960 0.00392 -0.05534 0.21928 -0.01724 29 1PX 0.04716 -0.08960 -0.03970 -0.04696 0.05511 30 1PY 0.14470 -0.18804 0.24659 -0.16941 0.00423 31 1PZ 0.05189 -0.04199 -0.07104 -0.13978 0.12707 32 14 H 1S -0.09547 0.13328 -0.17545 0.23893 -0.02350 33 15 C 1S -0.09629 0.00947 0.03684 -0.00003 0.12411 34 1PX 0.26677 0.28871 0.05811 0.00004 -0.19090 35 1PY 0.00004 -0.00005 -0.00010 -0.16701 -0.00033 36 1PZ -0.09170 0.34008 0.35272 -0.00009 0.27748 37 16 C 1S -0.06103 -0.01202 0.03056 0.04214 0.04339 38 1PX -0.09789 0.01028 0.16213 0.12399 -0.17866 39 1PY 0.25556 -0.00602 -0.10668 -0.03074 -0.14742 40 1PZ 0.21787 0.18948 0.04901 -0.05843 0.02747 41 17 C 1S -0.06104 -0.01202 0.03059 -0.04216 0.04318 42 1PX -0.09787 0.01029 0.16210 -0.12390 -0.17901 43 1PY -0.25570 0.00591 0.10667 -0.03087 0.14726 44 1PZ 0.21774 0.18949 0.04909 0.05835 0.02780 45 18 H 1S 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O 1S -0.00346 -0.03167 0.00010 0.00486 -0.00083 54 1PX -0.00855 -0.06209 0.00978 0.01913 0.05400 55 1PY 0.00259 -0.00945 -0.00289 -0.00328 -0.00108 56 1PZ 0.01474 0.03789 -0.00730 -0.01104 0.05935 46 47 48 49 50 V V V V V Eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 1 1 C 1S -0.06468 -0.10313 0.05594 0.07713 -0.17699 2 1PX -0.03234 -0.05406 -0.05813 -0.19828 -0.10700 3 1PY -0.03038 -0.04895 0.01377 0.02275 -0.07127 4 1PZ -0.19374 -0.05545 -0.12636 -0.30429 0.01510 5 2 C 1S -0.06473 -0.10246 -0.05721 -0.07718 -0.17666 6 1PX -0.03219 -0.05457 0.05746 0.19819 -0.10704 7 1PY 0.03039 0.04877 0.01439 0.02284 0.07123 8 1PZ -0.19366 -0.05676 0.12585 0.30436 0.01498 9 3 H 1S -0.11471 0.00196 -0.13996 -0.35359 0.13569 10 4 H 1S 0.15593 0.14824 0.05209 0.21462 0.20191 11 5 H 1S -0.11460 0.00053 0.14015 0.35368 0.13539 12 6 H 1S 0.15584 0.14863 -0.05036 -0.21461 0.20172 13 7 C 1S -0.14080 -0.05451 0.01931 0.25216 -0.15057 14 1PX -0.15550 -0.01374 -0.01511 0.00734 0.04156 15 1PY -0.09676 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35 1PY -0.00001 0.00039 -0.06355 0.01199 0.00000 36 1PZ -0.01525 -0.02999 -0.00019 0.00003 0.02883 37 16 C 1S 0.06860 -0.28689 -0.10828 0.02820 0.08290 38 1PX -0.00140 -0.06216 -0.11973 0.01812 0.01288 39 1PY -0.06513 0.26174 0.34157 -0.07822 -0.08403 40 1PZ -0.05043 0.17151 0.28612 -0.09624 -0.04704 41 17 C 1S 0.06864 -0.28822 0.10478 -0.02791 0.08286 42 1PX -0.00137 -0.06354 0.11888 -0.01803 0.01281 43 1PY 0.06532 -0.26595 0.33853 -0.07800 0.08401 44 1PZ -0.05059 0.17497 -0.28384 0.09605 -0.04697 45 18 H 1S 0.03524 -0.02379 -0.00015 -0.00001 -0.02315 46 19 H 1S -0.11079 0.47587 0.46992 -0.13054 -0.14710 47 20 H 1S -0.11102 0.48163 -0.46409 0.13007 -0.14701 48 21 H 1S 0.00809 -0.04003 -0.00023 0.00002 0.01182 49 22 O 1S -0.00106 -0.00337 0.02485 -0.00694 -0.00071 50 1PX -0.01358 0.06041 0.00423 -0.00711 -0.02363 51 1PY -0.00963 0.04971 -0.05617 0.01274 -0.01500 52 1PZ 0.02199 -0.05400 0.02748 -0.00862 0.01384 53 23 O 1S -0.00107 -0.00306 -0.02489 0.00694 -0.00071 54 1PX -0.01360 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0.00001 -0.00203 0.00000 0.00001 0.01400 37 16 C 1S -0.02088 -0.01836 -0.02273 0.00304 -0.01988 38 1PX -0.02974 0.00656 -0.00790 0.01243 0.00021 39 1PY 0.04300 0.01630 0.03875 -0.02330 0.01866 40 1PZ 0.03077 0.00900 0.02846 -0.00087 0.00410 41 17 C 1S 0.02095 -0.01839 0.02273 -0.00307 -0.01988 42 1PX 0.02974 0.00659 0.00788 -0.01242 0.00023 43 1PY 0.04309 -0.01629 0.03877 -0.02334 -0.01862 44 1PZ -0.03078 0.00899 -0.02843 0.00086 0.00407 45 18 H 1S -0.00002 0.00439 0.00001 -0.00002 -0.02796 46 19 H 1S 0.07045 0.03486 0.07027 -0.02586 0.03609 47 20 H 1S -0.07058 0.03488 -0.07026 0.02592 0.03604 48 21 H 1S 0.00000 -0.00031 0.00000 0.00000 -0.00188 49 22 O 1S 0.00405 0.00142 0.00121 -0.00010 0.00158 50 1PX -0.00108 0.00411 -0.00379 0.00609 0.00542 51 1PY -0.00844 -0.00189 -0.00330 0.00527 0.00099 52 1PZ 0.00068 -0.00573 0.00625 0.00134 -0.00657 53 23 O 1S -0.00405 0.00142 -0.00121 0.00010 0.00158 54 1PX 0.00106 0.00410 0.00378 -0.00609 0.00542 55 1PY -0.00843 0.00189 -0.00330 0.00527 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0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.12965 42 1PX 0.00000 0.88916 43 1PY 0.00000 0.00000 0.97601 44 1PZ 0.00000 0.00000 0.00000 0.99901 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.87367 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 19 H 1S 0.82533 47 20 H 1S 0.00000 0.82534 48 21 H 1S 0.00000 0.00000 0.87191 49 22 O 1S 0.00000 0.00000 0.00000 1.85724 50 1PX 0.00000 0.00000 0.00000 0.00000 1.45282 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.40146 52 1PZ 0.00000 1.71438 53 23 O 1S 0.00000 0.00000 1.85724 54 1PX 0.00000 0.00000 0.00000 1.45283 55 1PY 0.00000 0.00000 0.00000 0.00000 1.40155 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.71425 Gross orbital populations: 1 1 1 C 1S 1.08632 2 1PX 1.07750 3 1PY 1.00095 4 1PZ 1.09980 5 2 C 1S 1.08631 6 1PX 1.07750 7 1PY 1.00092 8 1PZ 1.09982 9 3 H 1S 0.87074 10 4 H 1S 0.85782 11 5 H 1S 0.87073 12 6 H 1S 0.85782 13 7 C 1S 1.10352 14 1PX 1.05084 15 1PY 1.00039 16 1PZ 1.01974 17 8 H 1S 0.85669 18 9 C 1S 1.12079 19 1PX 0.95946 20 1PY 1.04873 21 1PZ 0.96765 22 10 H 1S 0.86794 23 11 C 1S 1.10352 24 1PX 1.05079 25 1PY 1.00040 26 1PZ 1.01972 27 12 H 1S 0.85669 28 13 C 1S 1.12078 29 1PX 0.95950 30 1PY 1.04872 31 1PZ 0.96768 32 14 H 1S 0.86794 33 15 C 1S 1.12671 34 1PX 0.96819 35 1PY 0.68783 36 1PZ 1.00383 37 16 C 1S 1.12965 38 1PX 0.88922 39 1PY 0.97595 40 1PZ 0.99907 41 17 C 1S 1.12965 42 1PX 0.88916 43 1PY 0.97601 44 1PZ 0.99901 45 18 H 1S 0.87367 46 19 H 1S 0.82533 47 20 H 1S 0.82534 48 21 H 1S 0.87191 49 22 O 1S 1.85724 50 1PX 1.45282 51 1PY 1.40146 52 1PZ 1.71438 53 23 O 1S 1.85724 54 1PX 1.45283 55 1PY 1.40155 56 1PZ 1.71425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.264563 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.264547 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.870736 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857825 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870734 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857820 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.174496 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856686 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.096625 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867943 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.174437 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856690 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.096691 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867936 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786552 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993884 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993830 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873671 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825327 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825336 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871906 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425906 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425860 Mulliken charges: 1 1 C -0.264563 2 C -0.264547 3 H 0.129264 4 H 0.142175 5 H 0.129266 6 H 0.142180 7 C -0.174496 8 H 0.143314 9 C -0.096625 10 H 0.132057 11 C -0.174437 12 H 0.143310 13 C -0.096691 14 H 0.132064 15 C 0.213448 16 C 0.006116 17 C 0.006170 18 H 0.126329 19 H 0.174673 20 H 0.174664 21 H 0.128094 22 O -0.425906 23 O -0.425860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006876 2 C 0.006899 7 C -0.031181 9 C 0.035431 11 C -0.031127 13 C 0.035374 15 C 0.467872 16 C 0.180790 17 C 0.180834 22 O -0.425906 23 O -0.425860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1532 Y= 0.0002 Z= -0.8205 Tot= 1.4153 N-N= 3.821426177883D+02 E-N=-6.880778282016D+02 KE=-3.752893651578D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023688 2 O -1.086770 -1.118408 3 O -1.057414 -0.868343 4 O -0.964274 -0.969581 5 O -0.953677 -0.967509 6 O -0.944924 -0.984036 7 O -0.867810 -0.803183 8 O -0.801064 -0.735986 9 O -0.787714 -0.817667 10 O -0.765503 -0.794924 11 O -0.658266 -0.633348 12 O -0.634238 -0.606768 13 O -0.621552 -0.602759 14 O -0.602481 -0.640960 15 O -0.583668 -0.555581 16 O -0.567804 -0.543466 17 O -0.552644 -0.507349 18 O -0.528804 -0.499503 19 O -0.502936 -0.527590 20 O -0.499280 -0.493974 21 O -0.493850 -0.487823 22 O -0.486207 -0.342742 23 O -0.463795 -0.415796 24 O -0.461723 -0.470806 25 O -0.443937 -0.403965 26 O -0.429387 -0.448086 27 O -0.423915 -0.445389 28 O -0.388789 -0.382050 29 O -0.308447 -0.370854 30 O -0.298958 -0.302332 31 V 0.016331 -0.300414 32 V 0.017878 -0.285191 33 V 0.061143 -0.190746 34 V 0.083465 -0.151133 35 V 0.089344 -0.257393 36 V 0.113458 -0.133736 37 V 0.143965 -0.214546 38 V 0.148815 -0.227470 39 V 0.162429 -0.159831 40 V 0.168108 -0.154124 41 V 0.173745 -0.219010 42 V 0.184888 -0.270749 43 V 0.185582 -0.196647 44 V 0.188630 -0.267241 45 V 0.192294 -0.245692 46 V 0.199763 -0.226006 47 V 0.207498 -0.259819 48 V 0.208363 -0.240235 49 V 0.212163 -0.257048 50 V 0.217985 -0.270276 51 V 0.219140 -0.261651 52 V 0.227083 -0.263245 53 V 0.230033 -0.261825 54 V 0.236029 -0.243493 55 V 0.239533 -0.246724 56 V 0.241073 -0.215540 Total kinetic energy from orbitals=-3.752893651578D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C9H12O2|ST4215|17-Oct-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne pop=full gfprint||Title Card Required||0,1|C,-2.0788085019,-0.78491 63864,-0.5595359267|C,-2.085727003,0.7575742953,-0.572878007|H,-2.0190 450857,-1.1793354174,-1.5907534663|H,-3.0490083228,-1.1514172478,-0.16 03462987|H,-2.0297125766,1.1346249252,-1.6107760074|H,-3.0591072144,1. 1222018458,-0.1797345427|C,-0.589601414,-0.693347217,1.4600400031|H,-0 .1218658312,-1.2295434832,2.2804904549|C,-0.9819718873,-1.3579290414,0 .3059467277|H,-0.8234088492,-2.4315131642,0.2126627525|C,-0.5957522877 ,0.7145396865,1.4476776331|H,-0.1326836082,1.2691071437,2.2585145341|C ,-0.9940007625,1.3552985648,0.2822320649|H,-0.8446148051,2.4283556964, 0.1699015404|C,2.4066065243,0.0135437675,0.3162631861|C,0.6165529234,0 .694038621,-0.9660823837|C,0.6225765579,-0.7052356687,-0.9535515742|H, 2.2450376176,0.0225468689,1.4021286098|H,0.2829418106,1.4007935319,-1. 7016169629|H,0.2952990015,-1.4278036033,-1.6764967604|H,3.4506859733,0 .015085989,-0.0208439678|O,1.7544171794,-1.1585826966,-0.2424251155|O, 1.7442735615,1.16981099,-0.2632074931||Version=EM64W-G09RevD.01|State= 1-A|HF=-0.0061538|RMSD=9.865e-009|RMSF=6.753e-006|Dipole=-0.455106,-0. 0047944,-0.3207917|PG=C01 [X(C9H12O2)]||@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 15:25:33 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0788085019,-0.7849163864,-0.5595359267 C,0,-2.085727003,0.7575742953,-0.572878007 H,0,-2.0190450857,-1.1793354174,-1.5907534663 H,0,-3.0490083228,-1.1514172478,-0.1603462987 H,0,-2.0297125766,1.1346249252,-1.6107760074 H,0,-3.0591072144,1.1222018458,-0.1797345427 C,0,-0.589601414,-0.693347217,1.4600400031 H,0,-0.1218658312,-1.2295434832,2.2804904549 C,0,-0.9819718873,-1.3579290414,0.3059467277 H,0,-0.8234088492,-2.4315131642,0.2126627525 C,0,-0.5957522877,0.7145396865,1.4476776331 H,0,-0.1326836082,1.2691071437,2.2585145341 C,0,-0.9940007625,1.3552985648,0.2822320649 H,0,-0.8446148051,2.4283556964,0.1699015404 C,0,2.4066065243,0.0135437675,0.3162631861 C,0,0.6165529234,0.694038621,-0.9660823837 C,0,0.6225765579,-0.7052356687,-0.9535515742 H,0,2.2450376176,0.0225468689,1.4021286098 H,0,0.2829418106,1.4007935319,-1.7016169629 H,0,0.2952990015,-1.4278036033,-1.6764967604 H,0,3.4506859733,0.015085989,-0.0208439678 O,0,1.7544171794,-1.1585826966,-0.2424251155 O,0,1.7442735615,1.16981099,-0.2632074931 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5426 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1057 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1113 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1057 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1113 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(3,20) 2.3292 calculate D2E/DX2 analytically ! ! R9 R(5,19) 2.3297 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.086 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.3884 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.408 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0892 calculate D2E/DX2 analytically ! ! R14 R(9,17) 2.1417 calculate D2E/DX2 analytically ! ! R15 R(9,20) 2.3593 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.086 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.3883 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(13,16) 2.1423 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.3993 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R26 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.4186 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.2065 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 112.8081 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 105.341 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 111.0945 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 107.6437 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 110.4192 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 109.2058 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 112.8091 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 105.3411 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 111.0969 calculate D2E/DX2 analytically ! ! A12 A(6,2,13) 107.6399 calculate D2E/DX2 analytically ! ! A13 A(1,3,20) 97.2438 calculate D2E/DX2 analytically ! ! A14 A(2,5,19) 97.23 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 120.8889 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 120.147 calculate D2E/DX2 analytically ! ! A17 A(9,7,11) 118.0423 calculate D2E/DX2 analytically ! ! A18 A(1,9,7) 120.0033 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 115.5087 calculate D2E/DX2 analytically ! ! A20 A(1,9,17) 95.2485 calculate D2E/DX2 analytically ! ! A21 A(1,9,20) 85.5768 calculate D2E/DX2 analytically ! ! A22 A(7,9,10) 120.1227 calculate D2E/DX2 analytically ! ! A23 A(7,9,17) 97.5411 calculate D2E/DX2 analytically ! ! A24 A(7,9,20) 124.0319 calculate D2E/DX2 analytically ! ! A25 A(10,9,17) 98.1028 calculate D2E/DX2 analytically ! ! A26 A(10,9,20) 79.6325 calculate D2E/DX2 analytically ! ! A27 A(7,11,12) 120.1457 calculate D2E/DX2 analytically ! ! A28 A(7,11,13) 118.0432 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 120.8899 calculate D2E/DX2 analytically ! ! A30 A(2,13,11) 120.0039 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 115.5123 calculate D2E/DX2 analytically ! ! A32 A(2,13,16) 95.2424 calculate D2E/DX2 analytically ! ! A33 A(11,13,14) 120.1271 calculate D2E/DX2 analytically ! ! A34 A(11,13,16) 97.5296 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 98.0993 calculate D2E/DX2 analytically ! ! A36 A(18,15,21) 116.3554 calculate D2E/DX2 analytically ! ! A37 A(18,15,22) 108.7145 calculate D2E/DX2 analytically ! ! A38 A(18,15,23) 108.7129 calculate D2E/DX2 analytically ! ! A39 A(21,15,22) 108.0667 calculate D2E/DX2 analytically ! ! A40 A(21,15,23) 108.0662 calculate D2E/DX2 analytically ! ! A41 A(22,15,23) 106.4975 calculate D2E/DX2 analytically ! ! A42 A(13,16,17) 107.8588 calculate D2E/DX2 analytically ! ! A43 A(13,16,19) 87.8447 calculate D2E/DX2 analytically ! ! A44 A(13,16,23) 101.9142 calculate D2E/DX2 analytically ! ! A45 A(17,16,19) 131.7573 calculate D2E/DX2 analytically ! ! A46 A(17,16,23) 109.2183 calculate D2E/DX2 analytically ! ! A47 A(19,16,23) 111.5725 calculate D2E/DX2 analytically ! ! A48 A(9,17,16) 107.8653 calculate D2E/DX2 analytically ! ! A49 A(9,17,22) 101.9229 calculate D2E/DX2 analytically ! ! A50 A(16,17,20) 131.7495 calculate D2E/DX2 analytically ! ! A51 A(16,17,22) 109.2161 calculate D2E/DX2 analytically ! ! A52 A(20,17,22) 111.5713 calculate D2E/DX2 analytically ! ! A53 A(5,19,16) 101.924 calculate D2E/DX2 analytically ! ! A54 A(3,20,9) 55.1098 calculate D2E/DX2 analytically ! ! A55 A(3,20,17) 101.9101 calculate D2E/DX2 analytically ! ! A56 A(15,22,17) 107.13 calculate D2E/DX2 analytically ! ! A57 A(15,23,16) 107.1307 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.016 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 115.3963 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -124.9593 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -115.3643 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) 0.0161 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,13) 119.6604 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,5) 124.9868 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,6) -119.6328 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,13) 0.0115 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,20) 94.1214 calculate D2E/DX2 analytically ! ! D11 D(4,1,3,20) -148.0955 calculate D2E/DX2 analytically ! ! D12 D(9,1,3,20) -31.8194 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,7) 33.712 calculate D2E/DX2 analytically ! ! D14 D(2,1,9,10) -169.7064 calculate D2E/DX2 analytically ! ! D15 D(2,1,9,17) -68.1307 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,20) -93.4103 calculate D2E/DX2 analytically ! ! D17 D(3,1,9,7) 158.3142 calculate D2E/DX2 analytically ! ! D18 D(3,1,9,10) -45.1042 calculate D2E/DX2 analytically ! ! D19 D(3,1,9,17) 56.4714 calculate D2E/DX2 analytically ! ! D20 D(3,1,9,20) 31.1918 calculate D2E/DX2 analytically ! ! D21 D(4,1,9,7) -86.8351 calculate D2E/DX2 analytically ! ! D22 D(4,1,9,10) 69.7465 calculate D2E/DX2 analytically ! ! D23 D(4,1,9,17) 171.3222 calculate D2E/DX2 analytically ! ! D24 D(4,1,9,20) 146.0426 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,19) -94.0845 calculate D2E/DX2 analytically ! ! D26 D(6,2,5,19) 148.1328 calculate D2E/DX2 analytically ! ! D27 D(13,2,5,19) 31.8599 calculate D2E/DX2 analytically ! ! D28 D(1,2,13,11) -33.7273 calculate D2E/DX2 analytically ! ! D29 D(1,2,13,14) 169.6678 calculate D2E/DX2 analytically ! ! D30 D(1,2,13,16) 68.0984 calculate D2E/DX2 analytically ! ! D31 D(5,2,13,11) -158.3329 calculate D2E/DX2 analytically ! ! D32 D(5,2,13,14) 45.0621 calculate D2E/DX2 analytically ! ! D33 D(5,2,13,16) -56.5073 calculate D2E/DX2 analytically ! ! D34 D(6,2,13,11) 86.8171 calculate D2E/DX2 analytically ! ! D35 D(6,2,13,14) -69.7878 calculate D2E/DX2 analytically ! ! D36 D(6,2,13,16) -171.3572 calculate D2E/DX2 analytically ! ! D37 D(1,3,20,9) 22.5725 calculate D2E/DX2 analytically ! ! D38 D(1,3,20,17) -25.2479 calculate D2E/DX2 analytically ! ! D39 D(2,5,19,16) 25.2149 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,1) 155.5331 calculate D2E/DX2 analytically ! ! D41 D(8,7,9,10) 0.0339 calculate D2E/DX2 analytically ! ! D42 D(8,7,9,17) -103.9227 calculate D2E/DX2 analytically ! ! D43 D(8,7,9,20) -98.0583 calculate D2E/DX2 analytically ! ! D44 D(11,7,9,1) -35.4395 calculate D2E/DX2 analytically ! ! D45 D(11,7,9,10) 169.0613 calculate D2E/DX2 analytically ! ! D46 D(11,7,9,17) 65.1047 calculate D2E/DX2 analytically ! ! D47 D(11,7,9,20) 70.9692 calculate D2E/DX2 analytically ! ! D48 D(8,7,11,12) 0.0063 calculate D2E/DX2 analytically ! ! D49 D(8,7,11,13) 169.1213 calculate D2E/DX2 analytically ! ! D50 D(9,7,11,12) -169.1056 calculate D2E/DX2 analytically ! ! D51 D(9,7,11,13) 0.0094 calculate D2E/DX2 analytically ! ! D52 D(1,9,17,16) 63.982 calculate D2E/DX2 analytically ! ! D53 D(1,9,17,22) 178.9106 calculate D2E/DX2 analytically ! ! D54 D(7,9,17,16) -57.2629 calculate D2E/DX2 analytically ! ! D55 D(7,9,17,22) 57.6658 calculate D2E/DX2 analytically ! ! D56 D(10,9,17,16) -179.2807 calculate D2E/DX2 analytically ! ! D57 D(10,9,17,22) -64.3521 calculate D2E/DX2 analytically ! ! D58 D(1,9,20,3) -16.2388 calculate D2E/DX2 analytically ! ! D59 D(7,9,20,3) -139.8092 calculate D2E/DX2 analytically ! ! D60 D(10,9,20,3) 100.7139 calculate D2E/DX2 analytically ! ! D61 D(7,11,13,2) 35.4321 calculate D2E/DX2 analytically ! ! D62 D(7,11,13,14) -169.0444 calculate D2E/DX2 analytically ! ! D63 D(7,11,13,16) -65.0979 calculate D2E/DX2 analytically ! ! D64 D(12,11,13,2) -155.5376 calculate D2E/DX2 analytically ! ! D65 D(12,11,13,14) -0.0141 calculate D2E/DX2 analytically ! ! D66 D(12,11,13,16) 103.9323 calculate D2E/DX2 analytically ! ! D67 D(2,13,16,17) -63.9908 calculate D2E/DX2 analytically ! ! D68 D(2,13,16,19) 69.486 calculate D2E/DX2 analytically ! ! D69 D(2,13,16,23) -178.9156 calculate D2E/DX2 analytically ! ! D70 D(11,13,16,17) 57.2513 calculate D2E/DX2 analytically ! ! D71 D(11,13,16,19) -169.2719 calculate D2E/DX2 analytically ! ! D72 D(11,13,16,23) -57.6735 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,17) 179.2701 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,19) -47.2531 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,23) 64.3453 calculate D2E/DX2 analytically ! ! D76 D(18,15,22,17) 108.2309 calculate D2E/DX2 analytically ! ! D77 D(21,15,22,17) -124.6456 calculate D2E/DX2 analytically ! ! D78 D(23,15,22,17) -8.7447 calculate D2E/DX2 analytically ! ! D79 D(18,15,23,16) -108.235 calculate D2E/DX2 analytically ! ! D80 D(21,15,23,16) 124.6429 calculate D2E/DX2 analytically ! ! D81 D(22,15,23,16) 8.7416 calculate D2E/DX2 analytically ! ! D82 D(13,16,17,9) 0.0069 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,20) 103.5906 calculate D2E/DX2 analytically ! ! D84 D(13,16,17,22) -110.005 calculate D2E/DX2 analytically ! ! D85 D(19,16,17,9) -103.5657 calculate D2E/DX2 analytically ! ! D86 D(19,16,17,20) 0.018 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,22) 146.4224 calculate D2E/DX2 analytically ! ! D88 D(23,16,17,9) 110.0066 calculate D2E/DX2 analytically ! ! D89 D(23,16,17,20) -146.4097 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,22) -0.0053 calculate D2E/DX2 analytically ! ! D91 D(13,16,19,5) -42.0543 calculate D2E/DX2 analytically ! ! D92 D(17,16,19,5) 70.1429 calculate D2E/DX2 analytically ! ! D93 D(23,16,19,5) -144.017 calculate D2E/DX2 analytically ! ! D94 D(13,16,23,15) 108.3977 calculate D2E/DX2 analytically ! ! D95 D(17,16,23,15) -5.523 calculate D2E/DX2 analytically ! ! D96 D(19,16,23,15) -159.19 calculate D2E/DX2 analytically ! ! D97 D(16,17,20,3) -70.1367 calculate D2E/DX2 analytically ! ! D98 D(22,17,20,3) 144.0471 calculate D2E/DX2 analytically ! ! D99 D(9,17,22,15) -108.3999 calculate D2E/DX2 analytically ! ! D100 D(16,17,22,15) 5.5314 calculate D2E/DX2 analytically ! ! D101 D(20,17,22,15) 159.1779 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 -2.078809 -0.784916 -0.559536 2 6 0 -2.085727 0.757574 -0.572878 3 1 0 -2.019045 -1.179335 -1.590753 4 1 0 -3.049008 -1.151417 -0.160346 5 1 0 -2.029713 1.134625 -1.610776 6 1 0 -3.059107 1.122202 -0.179735 7 6 0 -0.589601 -0.693347 1.460040 8 1 0 -0.121866 -1.229543 2.280490 9 6 0 -0.981972 -1.357929 0.305947 10 1 0 -0.823409 -2.431513 0.212663 11 6 0 -0.595752 0.714540 1.447678 12 1 0 -0.132684 1.269107 2.258515 13 6 0 -0.994001 1.355299 0.282232 14 1 0 -0.844615 2.428356 0.169902 15 6 0 2.406607 0.013544 0.316263 16 6 0 0.616553 0.694039 -0.966082 17 6 0 0.622577 -0.705236 -0.953552 18 1 0 2.245038 0.022547 1.402129 19 1 0 0.282942 1.400794 -1.701617 20 1 0 0.295299 -1.427804 -1.676497 21 1 0 3.450686 0.015086 -0.020844 22 8 0 1.754417 -1.158583 -0.242425 23 8 0 1.744274 1.169811 -0.263207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542564 0.000000 3 H 1.105689 2.189095 0.000000 4 H 1.111289 2.177692 1.762858 0.000000 5 H 2.189099 1.105684 2.314072 2.892870 0.000000 6 H 2.177690 1.111298 2.893057 2.273724 1.762863 7 C 2.510938 2.911412 3.403944 2.980631 3.852962 8 H 3.477509 3.993382 4.311420 3.812080 4.936712 9 C 1.510117 2.542826 2.169075 2.129018 3.314274 10 H 2.209887 3.518636 2.499961 2.594431 4.182994 11 C 2.911483 2.510881 3.852868 3.476493 3.403947 12 H 3.993473 3.477474 4.936608 4.496085 4.311405 13 C 2.542814 1.510084 3.314085 3.271476 2.169072 14 H 3.518584 2.209885 4.182658 4.217012 2.499802 15 C 4.639344 4.639527 4.964480 5.598931 4.965001 16 C 3.101219 2.731476 3.293345 4.182255 2.759070 17 C 2.731131 3.101553 2.758435 3.782696 3.294187 18 H 4.816199 4.816268 5.346425 5.643265 5.346756 19 H 3.414607 2.701550 3.459552 4.471151 2.329693 20 H 2.701350 3.415133 2.329222 3.682322 3.460641 21 H 5.612976 5.613190 5.814569 6.605015 5.815154 22 O 3.864428 4.304366 4.007173 4.804132 4.631503 23 O 4.304036 3.864549 4.630706 5.326747 4.007512 6 7 8 9 10 6 H 0.000000 7 C 3.476138 0.000000 8 H 4.495642 1.086012 0.000000 9 C 3.271304 1.388364 2.157565 0.000000 10 H 4.216778 2.152170 2.492550 1.089232 0.000000 11 C 2.980399 1.407955 2.167396 2.397466 3.387438 12 H 3.811902 2.167386 2.498771 3.381587 4.284530 13 C 2.128946 2.397440 3.381577 2.713358 3.791291 14 H 2.594660 3.387406 4.284528 3.791217 4.860103 15 C 5.599032 3.284080 3.434622 3.655613 4.052411 16 C 3.783139 3.043964 3.845213 2.895498 3.637582 17 C 4.182477 2.700915 3.359780 2.141710 2.535934 18 H 5.643180 2.924216 2.818063 3.677080 4.105192 19 H 3.682802 3.891379 4.789543 3.638800 4.424370 20 H 4.471562 3.340709 3.983853 2.359319 2.414097 21 H 6.605177 4.361057 4.428134 4.651926 4.930341 22 O 5.326906 2.934153 3.144929 2.797906 2.910781 23 O 4.804342 3.447885 3.963556 3.761093 4.448481 11 12 13 14 15 11 C 0.000000 12 H 1.086018 0.000000 13 C 1.388322 2.157542 0.000000 14 H 2.152164 2.492591 1.089213 0.000000 15 C 3.284152 3.434643 3.655899 4.052552 0.000000 16 C 2.701174 3.360072 2.142297 2.536400 2.304729 17 C 3.044009 3.845233 2.895908 3.637883 2.304742 18 H 2.924212 2.817955 3.677195 4.105149 1.097857 19 H 3.340824 3.984059 2.359726 2.414508 3.241335 20 H 3.891539 4.789657 3.639309 4.424766 3.241326 21 H 4.361130 4.428158 4.652232 4.930503 1.097153 22 O 3.447946 3.963525 3.761471 4.448720 1.453053 23 O 2.934301 3.145141 2.798224 2.910990 1.453074 16 17 18 19 20 16 C 0.000000 17 C 1.399343 0.000000 18 H 2.951489 2.951487 0.000000 19 H 1.073224 2.260600 3.922068 0.000000 20 H 2.260555 1.073250 3.922108 2.828736 0.000000 21 H 3.063782 3.063823 1.865072 3.844449 3.844422 22 O 2.291423 1.411484 2.083346 3.293158 2.063508 23 O 1.411434 2.291414 2.083344 2.063460 3.293101 21 22 23 21 H 0.000000 22 O 2.074590 0.000000 23 O 2.074602 2.328509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080871 0.771502 -0.574197 2 6 0 2.081226 -0.771062 -0.574213 3 1 0 2.018211 1.157248 -1.608519 4 1 0 3.054364 1.137307 -0.182455 5 1 0 2.019032 -1.156824 -1.608552 6 1 0 3.054789 -1.136417 -0.182201 7 6 0 0.600238 0.703723 1.452608 8 1 0 0.138401 1.248973 2.270429 9 6 0 0.990299 1.356633 0.291094 10 1 0 0.835854 2.430036 0.189214 11 6 0 0.600397 -0.704232 1.452410 12 1 0 0.138585 -1.249798 2.270042 13 6 0 0.990782 -1.356725 0.290821 14 1 0 0.836376 -2.430067 0.188442 15 6 0 -2.403954 -0.000268 0.328148 16 6 0 -0.622475 -0.699428 -0.956096 17 6 0 -0.622542 0.699915 -0.955656 18 1 0 -2.237623 -0.000577 1.413332 19 1 0 -0.295103 -1.413924 -1.686940 20 1 0 -0.295421 1.414811 -1.686259 21 1 0 -3.449511 -0.000280 -0.004350 22 8 0 -1.749305 1.164202 -0.243523 23 8 0 -1.749072 -1.164307 -0.244189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533653 1.0814496 0.9943021 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.932276772989 1.457927744417 -1.085075330379 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.932947055998 -1.457095488505 -1.085105649183 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 3.813866646423 2.186880935898 -3.039660514646 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 5.771911524058 2.149198148108 -0.344790289542 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.815417722225 -2.186080280760 -3.039722525774 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 5.772714901796 -2.147517763126 -0.344309072618 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 1.134285549080 1.329843474551 2.745032177893 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.261540095062 2.360217153062 4.290489311295 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 1.871394621628 2.563664897323 0.550088352313 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 1.579535177676 4.592102723258 0.357563451434 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 1.134586093047 -1.330805109707 2.744657089294 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 0.261887051011 -2.361775034920 4.289756836086 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 28 - 31 1.872305692891 -2.563838337011 0.549571223177 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 32 - 32 1.580522425000 -4.592161218832 0.356103207761 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -4.542813963409 -0.000507107022 0.620110090725 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -1.176306652554 -1.321727021769 -1.806760438739 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -1.176433979274 1.322648562709 -1.805927193099 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -4.228494828776 -0.001089895852 2.670809813616 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -0.557664433691 -2.671929967143 -3.187854936178 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -0.558264798815 2.673605558400 -3.186566838063 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -6.518631152499 -0.000529931235 -0.008220804568 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 -3.305706591202 2.200022223900 -0.460192562637 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -3.305266842777 -2.200220988497 -0.461449883714 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1426177883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615376650524E-02 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.59D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.23D-06 Max=5.96D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.85D-07 Max=6.60D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=1.99D-08 Max=2.38D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.88D-09 Max=5.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96427 -0.95368 1 1 C 1S 0.05197 0.35854 0.01631 -0.16237 0.36119 2 1PX -0.01963 -0.06175 -0.00806 -0.01082 0.05274 3 1PY -0.00819 -0.05602 0.01026 0.02731 -0.06899 4 1PZ 0.00953 0.05335 0.00311 0.05523 -0.03085 5 2 C 1S 0.05196 0.35853 -0.01642 -0.16198 0.36162 6 1PX -0.01963 -0.06177 0.00807 -0.01092 0.05259 7 1PY 0.00818 0.05600 0.01025 -0.02755 0.06876 8 1PZ 0.00953 0.05335 -0.00312 0.05530 -0.03076 9 3 H 1S 0.02106 0.13601 0.00915 -0.09989 0.16250 10 4 H 1S 0.01688 0.13861 0.00626 -0.06368 0.16926 11 5 H 1S 0.02105 0.13599 -0.00918 -0.09969 0.16272 12 6 H 1S 0.01688 0.13861 -0.00630 -0.06350 0.16945 13 7 C 1S 0.07834 0.31890 0.02252 0.34706 -0.26126 14 1PX -0.00693 0.04182 -0.00278 -0.00626 0.03269 15 1PY -0.01518 -0.05625 0.01638 -0.08256 0.06021 16 1PZ -0.03270 -0.10652 -0.01276 0.00633 -0.00102 17 8 H 1S 0.02534 0.09111 0.01098 0.14468 -0.11126 18 9 C 1S 0.07849 0.34278 0.04736 0.07158 -0.02345 19 1PX -0.01942 0.03425 -0.01570 -0.03915 0.12763 20 1PY -0.02806 -0.10654 0.00221 -0.03784 0.01321 21 1PZ -0.00058 0.01493 -0.00397 0.14885 -0.11343 22 10 H 1S 0.02764 0.10994 0.02649 0.00883 -0.00950 23 11 C 1S 0.07833 0.31890 -0.02259 0.34740 -0.26090 24 1PX -0.00693 0.04182 0.00275 -0.00623 0.03275 25 1PY 0.01519 0.05629 0.01636 0.08231 -0.06047 26 1PZ -0.03269 -0.10649 0.01278 0.00620 -0.00120 27 12 H 1S 0.02534 0.09111 -0.01100 0.14483 -0.11110 28 13 C 1S 0.07846 0.34276 -0.04743 0.07229 -0.02267 29 1PX -0.01941 0.03423 0.01567 -0.03917 0.12767 30 1PY 0.02806 0.10655 0.00218 0.03777 -0.01317 31 1PZ -0.00057 0.01497 0.00397 0.14886 -0.11343 32 14 H 1S 0.02763 0.10992 -0.02650 0.00916 -0.00913 33 15 C 1S 0.32743 -0.12255 0.00007 0.32590 0.30488 34 1PX 0.15187 -0.02442 -0.00001 -0.02603 -0.03260 35 1PY 0.00004 0.00001 0.24857 0.00002 0.00005 36 1PZ -0.11809 0.03799 0.00006 0.03216 0.00049 37 16 C 1S 0.29774 0.08222 -0.15946 -0.34013 -0.26023 38 1PX -0.13709 0.09795 0.12176 -0.00280 0.00104 39 1PY 0.07170 0.01745 0.11271 -0.07181 -0.05846 40 1PZ 0.09578 -0.00358 -0.07636 0.05879 0.00778 41 17 C 1S 0.29772 0.08231 0.15946 -0.34025 -0.26037 42 1PX -0.13706 0.09794 -0.12180 -0.00287 0.00095 43 1PY -0.07179 -0.01738 0.11263 0.07169 0.05835 44 1PZ 0.09571 -0.00356 0.07641 0.05885 0.00780 45 18 H 1S 0.10655 -0.03309 0.00002 0.16316 0.12532 46 19 H 1S 0.07465 0.05559 -0.06661 -0.15759 -0.09781 47 20 H 1S 0.07466 0.05563 0.06660 -0.15771 -0.09794 48 21 H 1S 0.09841 -0.04773 0.00002 0.15055 0.14906 49 22 O 1S 0.46975 -0.14648 0.62346 0.04742 0.07259 50 1PX 0.06625 0.03278 0.06256 -0.16034 -0.15762 51 1PY -0.21020 0.05235 -0.08801 -0.04670 -0.05147 52 1PZ -0.02420 -0.00929 -0.02666 0.13814 0.10536 53 23 O 1S 0.46983 -0.14663 -0.62339 0.04732 0.07244 54 1PX 0.06622 0.03276 -0.06257 -0.16028 -0.15754 55 1PY 0.21024 -0.05236 -0.08798 0.04656 0.05134 56 1PZ -0.02410 -0.00930 0.02665 0.13814 0.10535 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 1 1 C 1S 0.24955 -0.05802 0.01006 0.35335 -0.14468 2 1PX -0.06396 -0.03202 0.00624 0.02912 -0.16665 3 1PY 0.14710 0.00949 0.00647 0.19064 0.15112 4 1PZ 0.05249 -0.01773 0.03329 -0.03599 0.11408 5 2 C 1S -0.24923 -0.05799 -0.00995 -0.35331 -0.14473 6 1PX 0.06397 -0.03202 -0.00614 -0.02918 -0.16662 7 1PY 0.14719 -0.00953 0.00660 0.19065 -0.15117 8 1PZ -0.05244 -0.01770 -0.03334 0.03595 0.11403 9 3 H 1S 0.11799 -0.01045 -0.01808 0.21521 -0.09225 10 4 H 1S 0.11734 -0.04287 0.01544 0.19982 -0.09836 11 5 H 1S -0.11788 -0.01046 0.01812 -0.21518 -0.09227 12 6 H 1S -0.11717 -0.04285 -0.01537 -0.19979 -0.09839 13 7 C 1S 0.22649 -0.04027 0.13056 -0.27366 -0.19908 14 1PX 0.03159 -0.01985 0.01662 0.02374 0.07297 15 1PY 0.16126 0.00335 0.08809 -0.18283 0.22229 16 1PZ -0.09482 -0.00556 -0.01022 0.01482 -0.21601 17 8 H 1S 0.10205 -0.01398 0.07699 -0.17633 -0.13885 18 9 C 1S 0.45042 -0.01739 0.08664 -0.05588 0.36696 19 1PX 0.02352 -0.03109 0.02991 0.18348 -0.01678 20 1PY 0.01793 -0.00426 -0.00689 0.00341 0.13521 21 1PZ 0.01945 -0.02975 0.10395 -0.23224 -0.02719 22 10 H 1S 0.21565 -0.00751 0.02297 -0.02655 0.25166 23 11 C 1S -0.22644 -0.04015 -0.13039 0.27370 -0.19911 24 1PX -0.03162 -0.01984 -0.01667 -0.02371 0.07303 25 1PY 0.16124 -0.00344 0.08824 -0.18280 -0.22220 26 1PZ 0.09488 -0.00559 0.01037 -0.01482 -0.21607 27 12 H 1S -0.10202 -0.01392 -0.07689 0.17636 -0.13887 28 13 C 1S -0.45036 -0.01726 -0.08690 0.05580 0.36693 29 1PX -0.02337 -0.03107 -0.02984 -0.18351 -0.01681 30 1PY 0.01794 0.00423 -0.00674 0.00332 -0.13521 31 1PZ -0.01943 -0.02968 -0.10389 0.23223 -0.02727 32 14 H 1S -0.21564 -0.00743 -0.02316 0.02651 0.25166 33 15 C 1S 0.00057 0.44578 0.00003 -0.00002 0.03931 34 1PX -0.00006 -0.09704 -0.00004 -0.00001 -0.02293 35 1PY -0.06682 -0.00006 0.28200 0.06817 0.00012 36 1PZ 0.00003 0.08246 0.00009 0.00001 0.01776 37 16 C 1S -0.08369 0.24791 0.34479 0.06158 -0.04202 38 1PX -0.05070 0.12910 -0.02466 -0.01349 0.06118 39 1PY 0.05944 0.21368 -0.23458 -0.04147 -0.08087 40 1PZ -0.00325 -0.09954 -0.04247 0.01745 0.03658 41 17 C 1S 0.08278 0.24792 -0.34472 -0.06163 -0.04225 42 1PX 0.05080 0.12912 0.02470 0.01350 0.06125 43 1PY 0.05964 -0.21360 -0.23466 -0.04142 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32 14 H 1S 0.00000 0.86794 33 15 C 1S 0.00000 0.00000 1.12671 34 1PX 0.00000 0.00000 0.00000 0.96819 35 1PY 0.00000 0.00000 0.00000 0.00000 0.68783 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 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0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.12965 42 1PX 0.00000 0.88916 43 1PY 0.00000 0.00000 0.97601 44 1PZ 0.00000 0.00000 0.00000 0.99901 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.87367 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 19 H 1S 0.82533 47 20 H 1S 0.00000 0.82534 48 21 H 1S 0.00000 0.00000 0.87191 49 22 O 1S 0.00000 0.00000 0.00000 1.85724 50 1PX 0.00000 0.00000 0.00000 0.00000 1.45282 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.40146 52 1PZ 0.00000 1.71438 53 23 O 1S 0.00000 0.00000 1.85724 54 1PX 0.00000 0.00000 0.00000 1.45283 55 1PY 0.00000 0.00000 0.00000 0.00000 1.40155 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.71425 Gross orbital populations: 1 1 1 C 1S 1.08632 2 1PX 1.07750 3 1PY 1.00095 4 1PZ 1.09980 5 2 C 1S 1.08631 6 1PX 1.07750 7 1PY 1.00092 8 1PZ 1.09982 9 3 H 1S 0.87074 10 4 H 1S 0.85782 11 5 H 1S 0.87073 12 6 H 1S 0.85782 13 7 C 1S 1.10352 14 1PX 1.05084 15 1PY 1.00039 16 1PZ 1.01974 17 8 H 1S 0.85669 18 9 C 1S 1.12079 19 1PX 0.95946 20 1PY 1.04873 21 1PZ 0.96765 22 10 H 1S 0.86794 23 11 C 1S 1.10352 24 1PX 1.05079 25 1PY 1.00040 26 1PZ 1.01972 27 12 H 1S 0.85669 28 13 C 1S 1.12078 29 1PX 0.95950 30 1PY 1.04872 31 1PZ 0.96768 32 14 H 1S 0.86794 33 15 C 1S 1.12671 34 1PX 0.96819 35 1PY 0.68783 36 1PZ 1.00383 37 16 C 1S 1.12965 38 1PX 0.88922 39 1PY 0.97595 40 1PZ 0.99907 41 17 C 1S 1.12965 42 1PX 0.88916 43 1PY 0.97601 44 1PZ 0.99901 45 18 H 1S 0.87367 46 19 H 1S 0.82533 47 20 H 1S 0.82534 48 21 H 1S 0.87191 49 22 O 1S 1.85724 50 1PX 1.45282 51 1PY 1.40146 52 1PZ 1.71438 53 23 O 1S 1.85724 54 1PX 1.45283 55 1PY 1.40155 56 1PZ 1.71425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.264563 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.264547 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.870736 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857825 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870734 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857820 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.174496 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856686 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.096625 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867943 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.174437 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856690 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.096690 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867936 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786552 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993884 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993830 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873671 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825327 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825336 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871906 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425906 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425860 Mulliken charges: 1 1 C -0.264563 2 C -0.264547 3 H 0.129264 4 H 0.142175 5 H 0.129266 6 H 0.142180 7 C -0.174496 8 H 0.143314 9 C -0.096625 10 H 0.132057 11 C -0.174437 12 H 0.143310 13 C -0.096690 14 H 0.132064 15 C 0.213448 16 C 0.006116 17 C 0.006170 18 H 0.126329 19 H 0.174673 20 H 0.174664 21 H 0.128094 22 O -0.425906 23 O -0.425860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006876 2 C 0.006899 7 C -0.031181 9 C 0.035431 11 C -0.031127 13 C 0.035374 15 C 0.467872 16 C 0.180790 17 C 0.180834 22 O -0.425906 23 O -0.425860 APT charges: 1 1 C -0.275280 2 C -0.275292 3 H 0.120268 4 H 0.137788 5 H 0.120286 6 H 0.137792 7 C -0.220652 8 H 0.156520 9 C -0.033781 10 H 0.124004 11 C -0.220446 12 H 0.156495 13 C -0.033864 14 H 0.123968 15 C 0.387581 16 C 0.147699 17 C 0.147493 18 H 0.060218 19 H 0.159917 20 H 0.159980 21 H 0.104245 22 O -0.592392 23 O -0.592492 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017224 2 C -0.017215 7 C -0.064132 9 C 0.090223 11 C -0.063951 13 C 0.090105 15 C 0.552044 16 C 0.307616 17 C 0.307474 22 O -0.592392 23 O -0.592492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1532 Y= 0.0002 Z= -0.8205 Tot= 1.4153 N-N= 3.821426177883D+02 E-N=-6.880778281941D+02 KE=-3.752893651642D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023688 2 O -1.086770 -1.118408 3 O -1.057414 -0.868343 4 O -0.964274 -0.969581 5 O -0.953677 -0.967509 6 O -0.944924 -0.984036 7 O -0.867810 -0.803183 8 O -0.801064 -0.735986 9 O -0.787714 -0.817667 10 O -0.765503 -0.794924 11 O -0.658266 -0.633348 12 O -0.634238 -0.606768 13 O -0.621552 -0.602759 14 O -0.602481 -0.640960 15 O -0.583668 -0.555581 16 O -0.567804 -0.543466 17 O -0.552644 -0.507349 18 O -0.528804 -0.499503 19 O -0.502936 -0.527590 20 O -0.499280 -0.493974 21 O -0.493850 -0.487823 22 O -0.486207 -0.342742 23 O -0.463795 -0.415796 24 O -0.461723 -0.470806 25 O -0.443937 -0.403965 26 O -0.429387 -0.448086 27 O -0.423915 -0.445389 28 O -0.388789 -0.382050 29 O -0.308447 -0.370854 30 O -0.298958 -0.302332 31 V 0.016331 -0.300414 32 V 0.017878 -0.285191 33 V 0.061143 -0.190746 34 V 0.083465 -0.151133 35 V 0.089344 -0.257393 36 V 0.113458 -0.133736 37 V 0.143965 -0.214546 38 V 0.148815 -0.227470 39 V 0.162429 -0.159831 40 V 0.168108 -0.154124 41 V 0.173745 -0.219010 42 V 0.184888 -0.270749 43 V 0.185582 -0.196647 44 V 0.188630 -0.267241 45 V 0.192294 -0.245692 46 V 0.199763 -0.226006 47 V 0.207498 -0.259819 48 V 0.208363 -0.240235 49 V 0.212163 -0.257048 50 V 0.217985 -0.270276 51 V 0.219140 -0.261651 52 V 0.227083 -0.263245 53 V 0.230033 -0.261825 54 V 0.236029 -0.243493 55 V 0.239533 -0.246724 56 V 0.241073 -0.215540 Total kinetic energy from orbitals=-3.752893651642D+01 Exact polarizability: 83.330 -0.002 86.558 2.899 0.005 76.886 Approx polarizability: 57.130 -0.002 83.072 0.863 0.008 68.596 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 --- -936.0481 -2.2801 -1.4042 -0.0158 0.0473 0.6888 Low frequencies --- 2.8342 77.0889 127.1956 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3976709 6.6532718 9.7252447 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 -- -936.0481 77.0889 127.1956 Red. masses -- 6.6533 3.9373 4.6135 Frc consts -- 3.4346 0.0138 0.0440 IR Inten -- 0.6463 0.0854 0.2472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 -0.08 -0.08 0.13 0.06 0.12 2 6 -0.01 0.00 0.00 -0.03 -0.08 0.08 -0.13 0.06 -0.12 3 1 -0.07 0.01 0.01 -0.09 -0.18 -0.11 0.22 0.23 0.17 4 1 0.03 -0.02 -0.06 0.09 -0.07 -0.24 0.17 -0.16 0.20 5 1 -0.07 -0.01 0.01 0.09 -0.18 0.11 -0.22 0.23 -0.17 6 1 0.03 0.02 -0.06 -0.09 -0.07 0.24 -0.17 -0.16 -0.20 7 6 0.03 0.11 -0.06 0.09 0.12 -0.01 0.05 0.04 0.05 8 1 -0.20 -0.05 -0.08 0.16 0.19 -0.01 0.05 0.01 0.08 9 6 0.23 0.07 0.24 0.16 0.06 -0.01 0.20 0.10 0.16 10 1 0.03 0.02 0.00 0.26 0.07 -0.04 0.18 0.09 0.14 11 6 0.03 -0.11 -0.06 -0.09 0.12 0.01 -0.05 0.04 -0.05 12 1 -0.20 0.05 -0.08 -0.16 0.19 0.01 -0.05 0.01 -0.08 13 6 0.23 -0.07 0.24 -0.16 0.06 0.01 -0.20 0.10 -0.16 14 1 0.03 -0.02 0.00 -0.26 0.07 0.04 -0.18 0.09 -0.14 15 6 -0.02 0.00 0.01 0.00 -0.17 0.00 0.00 -0.02 0.00 16 6 -0.24 0.13 -0.22 0.05 0.07 -0.05 0.04 -0.12 0.08 17 6 -0.24 -0.13 -0.22 -0.05 0.07 0.05 -0.04 -0.12 -0.08 18 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 0.11 0.00 19 1 0.28 -0.13 0.30 0.08 0.18 -0.15 -0.16 -0.12 -0.03 20 1 0.28 0.13 0.30 -0.08 0.18 0.15 0.16 -0.12 0.03 21 1 -0.02 0.00 0.01 0.00 -0.15 0.00 0.00 -0.04 0.00 22 8 0.00 0.01 0.01 -0.03 -0.06 0.16 0.01 -0.06 -0.11 23 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 -0.01 -0.06 0.11 4 5 6 A A A Frequencies -- 158.6424 182.4387 203.9690 Red. masses -- 2.9486 2.2858 3.5200 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2259 0.0947 7.7983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.05 0.09 -0.01 0.10 -0.08 0.00 -0.02 2 6 -0.01 0.00 -0.05 -0.09 -0.01 -0.10 -0.08 0.00 -0.02 3 1 -0.09 0.00 -0.05 0.39 0.13 0.14 -0.17 0.00 -0.02 4 1 0.02 0.00 -0.13 0.03 -0.17 0.40 -0.05 0.00 -0.10 5 1 -0.09 0.00 -0.05 -0.39 0.13 -0.14 -0.17 0.00 -0.02 6 1 0.02 0.00 -0.13 -0.03 -0.17 -0.40 -0.05 0.00 -0.10 7 6 0.14 0.00 0.06 -0.05 0.07 -0.04 0.13 0.00 0.12 8 1 0.20 0.00 0.10 -0.12 0.09 -0.09 0.25 0.00 0.19 9 6 0.05 0.00 0.03 -0.05 0.01 -0.08 -0.01 0.00 0.07 10 1 0.05 0.00 0.05 -0.07 0.00 -0.15 -0.04 -0.01 0.09 11 6 0.14 0.00 0.06 0.05 0.07 0.04 0.13 0.00 0.12 12 1 0.20 0.00 0.10 0.12 0.09 0.09 0.25 0.00 0.19 13 6 0.05 0.00 0.03 0.05 0.01 0.08 -0.01 0.00 0.07 14 1 0.05 0.00 0.05 0.07 0.00 0.15 -0.04 0.01 0.09 15 6 -0.22 0.00 -0.21 0.00 -0.03 0.00 0.11 0.00 0.08 16 6 0.01 0.00 0.09 -0.04 -0.02 -0.03 0.02 0.00 0.00 17 6 0.01 0.00 0.09 0.04 -0.02 0.03 0.02 0.00 0.00 18 1 -0.56 0.00 -0.16 0.00 -0.13 0.00 0.52 0.00 0.02 19 1 0.04 0.00 0.10 0.02 -0.04 0.01 0.08 0.00 0.02 20 1 0.04 0.00 0.10 -0.02 -0.04 -0.01 0.08 0.00 0.02 21 1 -0.12 0.00 -0.54 0.00 0.06 0.00 -0.01 0.00 0.47 22 8 -0.05 0.01 0.00 0.07 -0.02 0.10 -0.10 -0.01 -0.19 23 8 -0.05 -0.01 0.00 -0.07 -0.02 -0.10 -0.10 0.01 -0.19 7 8 9 A A A Frequencies -- 224.7417 256.3731 359.3566 Red. masses -- 4.4998 4.4625 2.9002 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0085 6.4273 2.7748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.11 -0.08 0.22 0.00 0.08 0.01 0.00 0.10 2 6 0.06 0.11 0.08 0.22 0.00 0.08 0.01 0.00 0.10 3 1 -0.28 0.01 -0.10 0.39 0.00 0.08 0.21 0.01 0.09 4 1 -0.03 0.24 -0.29 0.15 0.00 0.26 -0.06 -0.01 0.30 5 1 0.28 0.01 0.10 0.39 0.00 0.08 0.21 -0.01 0.09 6 1 0.03 0.24 0.29 0.15 0.00 0.26 -0.06 0.01 0.30 7 6 0.02 0.00 0.02 0.04 0.00 -0.09 0.15 0.00 0.05 8 1 0.05 -0.01 0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 9 6 0.01 0.04 0.04 0.08 -0.01 -0.08 -0.11 -0.02 -0.06 10 1 -0.06 0.04 0.06 0.08 -0.01 -0.12 -0.27 -0.05 -0.14 11 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 0.15 0.00 0.05 12 1 -0.05 -0.01 -0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 13 6 -0.01 0.04 -0.04 0.08 0.01 -0.08 -0.11 0.02 -0.06 14 1 0.06 0.04 -0.06 0.08 0.01 -0.12 -0.27 0.05 -0.14 15 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 16 6 -0.07 -0.17 0.01 -0.08 0.00 0.09 -0.10 0.01 -0.15 17 6 0.07 -0.17 -0.01 -0.08 0.00 0.09 -0.10 -0.01 -0.15 18 1 0.00 -0.07 0.00 0.11 0.00 0.06 -0.08 0.00 -0.01 19 1 -0.13 -0.24 0.05 -0.06 0.01 0.09 -0.12 -0.01 -0.14 20 1 0.13 -0.24 -0.05 -0.06 -0.01 0.09 -0.12 0.01 -0.14 21 1 0.00 0.30 0.00 -0.16 0.00 0.29 0.02 0.00 -0.10 22 8 0.24 -0.02 0.12 -0.20 -0.01 -0.06 0.03 0.01 0.04 23 8 -0.24 -0.02 -0.12 -0.19 0.01 -0.06 0.03 -0.01 0.04 10 11 12 A A A Frequencies -- 456.2466 527.1919 535.0027 Red. masses -- 2.5009 5.0128 4.4474 Frc consts -- 0.3067 0.8209 0.7500 IR Inten -- 0.5439 1.2046 1.6760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.16 0.18 -0.12 0.06 0.09 -0.04 2 6 0.00 0.03 -0.01 -0.16 0.18 0.12 -0.06 0.09 0.04 3 1 0.12 0.05 0.01 0.19 0.13 -0.14 0.20 0.11 -0.03 4 1 -0.05 0.02 0.14 0.19 0.14 -0.17 0.02 0.06 0.09 5 1 -0.12 0.05 -0.01 -0.19 0.13 0.14 -0.20 0.11 0.03 6 1 0.05 0.02 -0.14 -0.19 0.14 0.17 -0.02 0.06 -0.09 7 6 0.19 0.02 0.08 0.02 -0.14 -0.17 0.13 -0.11 -0.06 8 1 0.56 0.08 0.25 -0.12 -0.04 -0.30 0.28 -0.02 -0.01 9 6 -0.07 -0.02 -0.05 0.11 -0.03 -0.10 0.00 -0.05 -0.08 10 1 -0.07 -0.01 -0.02 0.06 -0.01 0.08 -0.17 -0.07 -0.05 11 6 -0.19 0.02 -0.08 -0.02 -0.14 0.17 -0.13 -0.11 0.06 12 1 -0.56 0.08 -0.25 0.12 -0.04 0.30 -0.28 -0.02 0.01 13 6 0.07 -0.02 0.05 -0.11 -0.03 0.10 0.00 -0.05 0.08 14 1 0.07 -0.01 0.02 -0.06 -0.01 -0.08 0.17 -0.07 0.05 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.09 -0.01 -0.08 -0.12 0.01 -0.13 0.21 0.01 0.23 17 6 0.09 -0.01 0.08 0.12 0.01 0.13 -0.21 0.01 -0.23 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.02 -0.03 -0.01 -0.14 0.05 -0.16 0.28 -0.05 0.29 20 1 0.02 -0.03 0.01 0.14 0.05 0.16 -0.28 -0.05 -0.29 21 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 22 8 -0.02 -0.02 -0.03 -0.02 -0.03 -0.05 0.01 0.05 0.08 23 8 0.02 -0.02 0.03 0.02 -0.03 0.05 -0.01 0.05 -0.08 13 14 15 A A A Frequencies -- 569.9072 695.6790 769.0896 Red. masses -- 5.8598 6.8217 1.2592 Frc consts -- 1.1213 1.9452 0.4388 IR Inten -- 3.3534 0.4103 16.3070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.04 0.12 0.01 0.00 -0.01 0.05 0.00 0.08 2 6 -0.15 -0.04 0.12 0.01 0.00 -0.01 0.05 0.00 0.08 3 1 0.07 -0.04 0.08 0.03 0.01 0.00 -0.36 -0.26 -0.02 4 1 -0.13 -0.12 0.23 0.00 0.00 0.02 0.10 0.25 -0.35 5 1 0.07 0.04 0.08 0.03 -0.01 0.00 -0.36 0.26 -0.02 6 1 -0.13 0.12 0.23 0.00 0.00 0.02 0.10 -0.25 -0.35 7 6 0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 8 1 0.10 -0.19 -0.05 -0.03 0.01 -0.02 0.08 -0.02 0.04 9 6 -0.04 0.34 -0.02 0.00 -0.02 -0.01 0.00 0.04 0.00 10 1 -0.03 0.33 0.03 -0.04 -0.03 -0.05 0.05 0.04 0.02 11 6 0.10 -0.03 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 12 1 0.10 0.19 -0.05 -0.03 -0.01 -0.02 0.08 0.02 0.04 13 6 -0.04 -0.34 -0.02 0.00 0.02 -0.01 0.00 -0.04 0.00 14 1 -0.03 -0.33 0.03 -0.04 0.03 -0.05 0.05 -0.04 0.02 15 6 0.01 0.00 -0.01 0.22 0.00 -0.18 0.00 0.00 0.00 16 6 0.06 0.00 0.09 -0.14 -0.03 0.13 -0.01 -0.02 -0.02 17 6 0.06 0.00 0.09 -0.14 0.03 0.13 -0.01 0.02 -0.02 18 1 0.02 0.00 -0.01 0.43 0.00 -0.22 0.00 0.00 0.00 19 1 0.12 0.02 0.10 0.16 0.32 -0.08 -0.20 0.07 -0.20 20 1 0.12 -0.02 0.10 0.16 -0.32 -0.08 -0.20 -0.07 -0.20 21 1 0.01 0.00 0.00 0.22 0.00 -0.12 0.00 0.00 0.00 22 8 0.01 0.00 -0.01 0.00 0.37 0.00 -0.01 0.01 0.00 23 8 0.01 0.00 -0.01 0.00 -0.37 0.00 -0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 778.1708 788.7075 824.0760 Red. masses -- 5.5397 1.1473 2.2541 Frc consts -- 1.9764 0.4205 0.9019 IR Inten -- 1.1543 50.1391 16.0478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 0.09 0.04 -0.01 2 6 0.05 -0.03 0.00 0.00 0.01 -0.02 -0.09 0.04 0.01 3 1 0.05 -0.04 0.00 0.11 0.07 0.01 -0.11 0.05 0.00 4 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 0.15 0.05 -0.22 5 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 0.10 0.05 0.00 6 1 0.09 -0.03 -0.11 -0.01 0.08 0.10 -0.15 0.05 0.22 7 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 -0.02 0.06 0.12 8 1 0.10 -0.04 0.01 0.40 0.06 0.20 -0.19 0.02 0.03 9 6 -0.04 0.07 -0.02 0.02 0.02 0.01 0.03 -0.11 0.03 10 1 0.27 0.13 0.23 0.40 0.09 0.25 -0.22 -0.16 -0.19 11 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 0.02 0.06 -0.12 12 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 0.19 0.02 -0.03 13 6 0.04 0.07 0.02 0.02 -0.02 0.01 -0.03 -0.11 -0.03 14 1 -0.27 0.13 -0.24 0.40 -0.09 0.25 0.21 -0.16 0.19 15 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 16 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 -0.08 0.07 0.04 17 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 0.08 0.07 -0.04 18 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 19 1 -0.16 0.26 0.13 -0.11 0.01 -0.10 0.26 -0.10 0.36 20 1 0.16 0.26 -0.13 -0.11 -0.01 -0.10 -0.26 -0.10 -0.36 21 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 22 8 0.16 -0.14 -0.09 0.00 0.01 0.01 0.01 -0.03 -0.01 23 8 -0.16 -0.14 0.09 0.00 -0.01 0.01 -0.01 -0.03 0.01 19 20 21 A A A Frequencies -- 860.8102 862.1501 931.7706 Red. masses -- 1.3653 1.1630 1.6622 Frc consts -- 0.5961 0.5093 0.8502 IR Inten -- 18.4638 14.0032 1.7924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.02 -0.01 0.01 -0.02 -0.03 0.06 2 6 0.02 -0.02 -0.01 0.02 0.01 0.02 0.02 -0.03 -0.06 3 1 -0.02 -0.03 0.01 -0.08 -0.11 -0.03 -0.16 -0.07 0.05 4 1 -0.01 -0.05 0.02 -0.01 0.14 -0.08 0.04 -0.06 -0.08 5 1 0.01 -0.01 -0.02 -0.08 0.12 -0.03 0.16 -0.07 -0.05 6 1 0.01 -0.06 -0.03 -0.01 -0.14 -0.08 -0.04 -0.06 0.08 7 6 0.00 -0.04 -0.04 -0.05 0.01 -0.03 0.11 -0.04 -0.03 8 1 0.04 -0.05 -0.01 0.35 0.05 0.15 -0.26 -0.07 -0.21 9 6 0.01 0.07 0.01 -0.03 -0.03 -0.02 0.01 0.08 0.01 10 1 0.18 0.10 0.13 -0.11 -0.04 -0.11 -0.48 -0.03 -0.26 11 6 -0.01 -0.04 0.04 -0.04 -0.01 -0.04 -0.11 -0.04 0.03 12 1 0.01 -0.06 0.03 0.35 -0.05 0.15 0.26 -0.07 0.21 13 6 -0.01 0.07 -0.01 -0.03 0.02 -0.02 -0.01 0.08 -0.01 14 1 -0.19 0.11 -0.15 -0.09 0.03 -0.10 0.49 -0.03 0.27 15 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 6 -0.06 -0.01 -0.02 0.00 0.02 0.02 -0.01 0.02 -0.01 17 6 0.06 -0.01 0.03 -0.01 -0.02 0.01 0.01 0.02 0.01 18 1 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.42 -0.27 0.45 0.33 -0.15 0.33 -0.04 0.01 -0.02 20 1 -0.38 -0.25 -0.40 0.37 0.17 0.38 0.04 0.01 0.02 21 1 0.00 -0.06 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 -0.03 0.01 0.02 0.01 0.00 0.00 0.01 0.00 -0.01 23 8 0.03 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 945.5577 958.4790 970.0143 Red. masses -- 1.4368 1.4857 2.0522 Frc consts -- 0.7569 0.8042 1.1377 IR Inten -- 0.0783 0.0000 56.4982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.05 0.05 -0.01 0.05 0.00 0.00 0.01 2 6 -0.04 0.06 0.05 -0.05 -0.01 -0.05 0.00 0.00 -0.01 3 1 -0.05 -0.16 0.00 -0.18 -0.05 0.03 -0.04 0.01 0.02 4 1 -0.08 0.08 0.03 0.14 -0.04 -0.20 0.02 -0.01 -0.02 5 1 -0.05 0.16 0.00 0.18 -0.05 -0.03 0.04 0.01 -0.02 6 1 -0.08 -0.08 0.03 -0.14 -0.04 0.20 -0.02 -0.01 0.02 7 6 0.06 -0.01 -0.01 -0.10 -0.02 -0.06 0.00 0.00 -0.01 8 1 -0.24 -0.01 -0.18 0.50 0.01 0.25 0.01 0.00 0.00 9 6 -0.03 -0.06 -0.05 0.00 0.04 0.01 0.00 0.00 0.00 10 1 0.46 0.05 0.22 -0.22 -0.02 -0.16 -0.03 -0.01 -0.03 11 6 0.07 0.01 -0.01 0.10 -0.02 0.06 0.00 0.00 0.01 12 1 -0.24 0.01 -0.18 -0.50 0.01 -0.25 -0.01 0.00 0.00 13 6 -0.03 0.06 -0.05 0.00 0.04 -0.01 0.00 0.00 0.00 14 1 0.46 -0.05 0.22 0.22 -0.02 0.16 0.03 -0.01 0.03 15 6 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.22 0.00 16 6 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.04 0.01 -0.02 17 6 -0.01 0.01 -0.02 0.01 0.01 0.00 -0.04 0.01 0.02 18 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 19 1 0.12 -0.17 0.20 -0.02 -0.01 0.01 0.39 0.30 -0.14 20 1 0.12 0.17 0.20 0.02 -0.01 -0.01 -0.39 0.30 0.14 21 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.63 0.00 22 8 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 -0.12 0.00 23 8 -0.01 -0.01 0.01 0.00 0.01 0.00 0.01 -0.12 0.00 25 26 27 A A A Frequencies -- 992.4011 997.4110 1006.3329 Red. masses -- 1.4932 2.3954 1.6743 Frc consts -- 0.8664 1.4041 0.9990 IR Inten -- 0.7629 4.0085 0.6896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.11 0.15 -0.08 0.01 0.01 0.14 2 6 -0.01 0.02 0.01 0.11 -0.15 -0.08 -0.01 0.01 -0.14 3 1 -0.01 -0.02 0.01 0.08 0.12 -0.06 -0.42 0.12 0.16 4 1 -0.01 -0.02 0.01 0.04 0.22 -0.06 0.08 0.12 -0.20 5 1 -0.01 0.02 0.01 0.07 -0.12 -0.06 0.42 0.12 -0.16 6 1 -0.01 0.02 0.01 0.04 -0.22 -0.06 -0.08 0.12 0.20 7 6 0.00 0.00 0.00 0.01 -0.02 0.04 0.05 0.01 -0.03 8 1 0.02 0.01 -0.01 -0.17 -0.13 0.03 -0.02 0.18 -0.17 9 6 0.01 -0.01 0.00 -0.10 0.07 0.02 -0.03 -0.06 -0.05 10 1 0.01 -0.01 -0.05 -0.03 0.13 0.44 0.33 0.02 0.13 11 6 0.00 0.00 0.00 0.01 0.02 0.04 -0.05 0.01 0.03 12 1 0.02 -0.01 -0.01 -0.17 0.13 0.03 0.01 0.18 0.17 13 6 0.01 0.01 0.00 -0.10 -0.07 0.02 0.03 -0.06 0.05 14 1 0.01 0.01 -0.05 -0.03 -0.13 0.44 -0.33 0.02 -0.13 15 6 0.12 0.00 0.14 0.05 0.00 0.01 0.00 -0.01 0.00 16 6 -0.02 0.00 0.01 -0.01 -0.02 -0.04 0.02 -0.01 0.00 17 6 -0.02 0.00 0.01 -0.01 0.02 -0.04 -0.02 -0.01 0.00 18 1 -0.63 0.00 0.19 -0.12 0.00 0.03 0.00 0.05 0.00 19 1 0.02 0.07 -0.04 0.08 -0.20 0.18 -0.01 0.01 -0.03 20 1 0.02 -0.07 -0.04 0.08 0.20 0.18 0.01 0.01 0.03 21 1 0.31 0.00 -0.64 0.08 0.00 -0.14 0.00 -0.04 0.00 22 8 -0.02 0.00 -0.05 -0.03 0.02 0.01 0.01 0.01 0.00 23 8 -0.02 0.00 -0.05 -0.03 -0.02 0.01 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1036.7760 1043.7096 1049.4028 Red. masses -- 1.1221 1.7906 2.1144 Frc consts -- 0.7107 1.1493 1.3719 IR Inten -- 4.8412 35.4779 12.8426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.13 -0.01 -0.01 2 6 0.01 0.00 0.00 -0.01 0.01 0.01 -0.13 -0.01 0.01 3 1 0.01 0.01 0.00 -0.02 0.04 0.03 0.01 -0.27 -0.10 4 1 -0.01 0.00 0.02 0.04 -0.11 -0.01 0.22 -0.11 -0.25 5 1 -0.01 0.01 0.00 -0.02 -0.04 0.03 -0.01 -0.27 0.10 6 1 0.01 0.00 -0.02 0.04 0.11 -0.01 -0.22 -0.11 0.25 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.06 8 1 0.01 0.00 0.00 0.04 0.02 0.01 -0.19 -0.29 0.13 9 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.13 0.08 -0.03 10 1 -0.03 -0.01 -0.03 -0.09 -0.03 -0.11 0.14 0.12 0.19 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.06 12 1 -0.01 0.00 0.00 0.04 -0.02 0.01 0.19 -0.29 -0.13 13 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.13 0.08 0.03 14 1 0.03 -0.01 0.03 -0.09 0.03 -0.11 -0.14 0.12 -0.19 15 6 0.00 0.02 0.00 0.18 0.00 -0.14 0.00 0.05 0.00 16 6 0.02 0.00 -0.03 0.00 -0.03 0.01 0.00 -0.02 0.04 17 6 -0.02 0.00 0.03 0.00 0.03 0.01 0.00 -0.02 -0.04 18 1 0.00 0.77 0.00 0.13 0.00 -0.11 0.00 0.10 0.00 19 1 0.17 0.09 -0.04 -0.41 -0.42 0.21 -0.11 0.04 -0.08 20 1 -0.17 0.09 0.04 -0.41 0.42 0.22 0.11 0.04 0.08 21 1 0.00 -0.56 0.00 0.15 0.00 -0.15 0.00 -0.14 0.00 22 8 0.04 -0.02 0.01 -0.05 -0.05 0.03 -0.02 -0.01 0.03 23 8 -0.04 -0.02 -0.01 -0.05 0.05 0.03 0.02 -0.01 -0.03 31 32 33 A A A Frequencies -- 1064.6993 1091.6362 1111.7148 Red. masses -- 3.9906 2.7107 1.7736 Frc consts -- 2.6653 1.9032 1.2915 IR Inten -- 0.2479 21.4407 15.6237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 -0.02 0.00 0.04 -0.02 0.06 0.06 2 6 0.05 0.00 -0.02 -0.02 0.00 0.04 -0.02 -0.06 0.06 3 1 -0.03 0.08 0.04 -0.15 0.21 0.12 -0.26 0.34 0.17 4 1 -0.08 0.07 0.07 0.18 -0.34 -0.13 0.12 -0.20 -0.07 5 1 0.03 0.08 -0.04 -0.15 -0.21 0.12 -0.26 -0.34 0.17 6 1 0.08 0.07 -0.07 0.18 0.34 -0.13 0.12 0.20 -0.07 7 6 -0.01 0.00 -0.03 0.00 -0.03 -0.02 0.02 -0.07 -0.08 8 1 0.08 0.14 -0.08 0.04 0.01 -0.03 0.07 -0.02 -0.08 9 6 0.04 -0.02 0.01 0.03 -0.01 -0.01 0.01 -0.08 -0.01 10 1 -0.06 -0.03 -0.02 -0.13 -0.03 0.02 -0.14 -0.06 0.37 11 6 0.01 0.00 0.03 0.00 0.03 -0.02 0.02 0.07 -0.08 12 1 -0.08 0.14 0.08 0.04 -0.01 -0.03 0.07 0.02 -0.08 13 6 -0.04 -0.02 -0.01 0.03 0.01 -0.01 0.01 0.08 -0.01 14 1 0.06 -0.03 0.02 -0.13 0.03 0.02 -0.15 0.06 0.37 15 6 0.00 0.21 0.00 -0.10 0.00 0.10 0.02 0.00 -0.02 16 6 -0.18 -0.02 0.18 0.13 -0.03 -0.11 -0.06 0.01 0.04 17 6 0.18 -0.02 -0.18 0.13 0.03 -0.11 -0.06 -0.01 0.04 18 1 0.00 0.03 0.00 -0.22 0.00 0.10 0.07 0.00 -0.03 19 1 -0.38 0.09 -0.09 -0.04 -0.34 0.11 0.09 0.13 -0.01 20 1 0.38 0.09 0.09 -0.04 0.34 0.11 0.09 -0.13 -0.01 21 1 0.00 -0.56 0.00 -0.09 0.00 0.10 0.02 0.00 -0.03 22 8 -0.13 -0.05 0.11 -0.06 0.14 0.02 0.03 -0.05 -0.01 23 8 0.13 -0.05 -0.11 -0.06 -0.14 0.02 0.03 0.05 -0.01 34 35 36 A A A Frequencies -- 1140.7022 1141.6773 1167.4061 Red. masses -- 1.3701 1.1135 2.5703 Frc consts -- 1.0504 0.8551 2.0638 IR Inten -- 4.6093 1.6785 184.5286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.00 0.03 0.00 0.06 -0.01 -0.02 0.00 2 6 -0.05 -0.04 0.00 -0.03 0.00 -0.06 -0.01 0.02 0.00 3 1 0.13 -0.26 -0.11 0.09 -0.41 -0.11 0.05 -0.06 -0.02 4 1 -0.23 0.33 0.21 -0.18 0.50 0.11 0.00 0.00 -0.03 5 1 0.13 0.26 -0.11 -0.09 -0.42 0.11 0.05 0.06 -0.02 6 1 -0.23 -0.33 0.21 0.18 0.50 -0.11 0.00 0.00 -0.03 7 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 8 1 0.08 0.11 -0.09 0.00 -0.01 0.01 0.01 -0.06 0.03 9 6 0.07 -0.05 0.02 0.02 0.00 0.01 0.01 -0.01 0.01 10 1 -0.25 -0.06 0.26 0.05 -0.01 -0.08 -0.06 -0.01 0.07 11 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 0.02 -0.01 12 1 0.08 -0.11 -0.09 0.00 -0.01 -0.01 0.01 0.06 0.03 13 6 0.07 0.05 0.02 -0.02 0.00 -0.01 0.01 0.01 0.01 14 1 -0.25 0.06 0.26 -0.05 -0.01 0.08 -0.06 0.01 0.07 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.13 0.00 -0.10 16 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 -0.07 17 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.07 18 1 -0.03 0.00 0.01 0.00 0.01 0.00 -0.07 0.00 -0.04 19 1 -0.15 -0.06 -0.03 0.01 -0.01 0.02 0.47 0.38 -0.22 20 1 -0.15 0.06 -0.03 -0.01 -0.01 -0.02 0.47 -0.38 -0.22 21 1 -0.01 0.00 0.01 0.00 0.01 0.00 0.03 0.00 0.07 22 8 -0.01 0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 0.11 23 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 0.04 0.11 37 38 39 A A A Frequencies -- 1173.5346 1190.3301 1192.2792 Red. masses -- 1.2154 1.0331 1.3284 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0107 0.0072 3.4719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.00 0.03 -0.18 -0.06 0.01 0.00 0.00 4 1 0.05 -0.05 -0.05 0.03 -0.06 0.01 0.01 -0.01 -0.01 5 1 0.00 -0.01 0.00 -0.03 -0.18 0.06 -0.01 0.00 0.00 6 1 0.05 0.05 -0.05 -0.03 -0.06 -0.01 -0.01 -0.01 0.01 7 6 0.00 0.04 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 8 1 0.07 0.61 -0.30 0.05 0.31 -0.16 0.01 0.06 -0.03 9 6 0.00 0.03 -0.03 -0.01 -0.01 0.02 0.00 -0.01 0.00 10 1 0.04 0.04 -0.02 -0.30 0.00 0.49 -0.03 -0.01 0.05 11 6 0.00 -0.04 0.05 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.07 -0.61 -0.30 -0.05 0.31 0.16 -0.01 0.06 0.03 13 6 0.00 -0.03 -0.03 0.01 -0.01 -0.02 0.00 -0.01 0.00 14 1 0.04 -0.04 -0.02 0.30 0.00 -0.49 0.03 -0.01 -0.05 15 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.04 0.00 16 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.06 -0.04 17 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 0.06 0.04 18 1 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.42 0.00 19 1 0.07 0.03 0.00 0.06 0.03 -0.01 -0.37 -0.39 0.20 20 1 0.07 -0.03 0.00 -0.06 0.03 0.01 0.37 -0.39 -0.20 21 1 0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.35 0.00 22 8 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.03 -0.05 0.03 23 8 -0.01 0.01 0.01 0.00 0.01 0.00 0.03 -0.05 -0.03 40 41 42 A A A Frequencies -- 1201.4189 1269.9916 1276.9387 Red. masses -- 1.1078 1.1119 1.5420 Frc consts -- 0.9421 1.0567 1.4814 IR Inten -- 1.8917 15.8612 4.4201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 -0.04 -0.04 0.04 -0.01 0.15 0.00 2 6 0.00 -0.04 0.00 0.04 -0.04 -0.04 -0.01 -0.15 0.00 3 1 -0.23 0.37 0.14 0.46 0.18 0.07 -0.24 -0.34 -0.14 4 1 -0.19 0.34 0.17 0.07 0.21 -0.44 0.02 -0.30 0.28 5 1 -0.23 -0.37 0.14 -0.46 0.18 -0.07 -0.24 0.34 -0.14 6 1 -0.19 -0.34 0.17 -0.07 0.21 0.44 0.02 0.30 0.27 7 6 0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 8 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.15 0.10 9 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.02 -0.03 -0.02 10 1 0.19 -0.01 -0.24 -0.04 0.01 0.06 0.18 -0.02 -0.20 11 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 12 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.15 0.10 13 6 0.00 0.02 0.01 0.00 0.01 0.00 0.02 0.03 -0.02 14 1 0.19 0.01 -0.24 0.04 0.01 -0.06 0.18 0.02 -0.20 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 19 1 -0.04 0.00 -0.03 0.02 0.01 0.00 0.04 0.01 0.00 20 1 -0.04 0.00 -0.03 -0.02 0.01 0.00 0.04 -0.01 0.00 21 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.09 22 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1285.3371 1287.3935 1301.8272 Red. masses -- 1.4481 1.1222 1.5249 Frc consts -- 1.4095 1.0959 1.5226 IR Inten -- 39.2279 2.5255 9.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 -0.08 -0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 3 1 0.45 0.09 0.01 -0.02 -0.02 -0.01 -0.06 0.06 0.03 4 1 0.09 0.15 -0.40 0.00 -0.02 0.03 -0.04 0.06 0.04 5 1 0.45 -0.09 0.01 -0.02 0.02 -0.01 0.06 0.06 -0.03 6 1 0.09 -0.15 -0.40 0.00 0.02 0.03 0.04 0.06 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 8 1 -0.02 -0.13 0.08 -0.01 -0.02 0.01 -0.03 -0.19 0.11 9 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 10 1 0.15 -0.02 -0.17 0.02 0.00 -0.03 -0.08 0.00 0.14 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.01 12 1 -0.02 0.13 0.08 -0.01 0.02 0.01 0.03 -0.19 -0.11 13 6 0.03 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 14 1 0.15 0.02 -0.17 0.02 0.00 -0.03 0.08 0.00 -0.14 15 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 -0.13 0.00 16 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.06 -0.05 0.04 17 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.06 -0.05 -0.04 18 1 -0.01 0.00 0.00 0.71 0.00 -0.07 0.00 0.58 0.00 19 1 0.01 0.00 0.01 0.04 0.02 -0.02 0.10 0.13 -0.08 20 1 0.01 0.00 0.01 0.04 -0.02 -0.02 -0.11 0.13 0.08 21 1 0.00 0.00 0.01 0.17 0.00 -0.67 0.00 0.60 0.00 22 8 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.05 0.03 0.03 23 8 0.00 0.00 0.00 -0.02 0.01 0.02 0.05 0.03 -0.03 46 47 48 A A A Frequencies -- 1305.4162 1345.4669 1394.4910 Red. masses -- 1.3635 1.8489 4.6166 Frc consts -- 1.3690 1.9720 5.2894 IR Inten -- 2.3065 17.2340 35.6962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 -0.11 0.11 0.09 0.02 0.02 0.00 2 6 0.00 0.03 0.01 0.11 0.11 -0.09 0.02 -0.02 0.00 3 1 0.12 -0.14 -0.07 0.15 -0.42 -0.15 0.09 -0.10 -0.04 4 1 0.08 -0.14 -0.08 0.17 -0.38 -0.10 0.13 -0.18 -0.13 5 1 -0.12 -0.14 0.07 -0.15 -0.42 0.15 0.09 0.10 -0.04 6 1 -0.08 -0.14 0.08 -0.17 -0.38 0.10 0.13 0.18 -0.13 7 6 -0.01 -0.06 0.03 0.00 0.03 -0.01 0.03 0.18 -0.07 8 1 0.06 0.40 -0.23 -0.02 -0.19 0.11 0.06 0.03 0.03 9 6 -0.05 0.02 0.06 0.05 -0.05 -0.05 -0.12 -0.08 0.04 10 1 0.20 0.01 -0.31 0.03 -0.03 0.00 0.09 -0.01 0.22 11 6 0.01 -0.06 -0.03 0.00 0.03 0.01 0.03 -0.18 -0.07 12 1 -0.06 0.40 0.23 0.02 -0.19 -0.11 0.06 -0.03 0.03 13 6 0.05 0.02 -0.06 -0.05 -0.05 0.05 -0.12 0.08 0.04 14 1 -0.20 0.01 0.31 -0.03 -0.03 0.00 0.09 0.01 0.22 15 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 16 6 -0.03 -0.02 0.02 0.00 0.00 0.00 0.09 0.30 0.03 17 6 0.03 -0.02 -0.02 0.00 0.00 0.00 0.09 -0.30 0.03 18 1 0.00 0.23 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 19 1 0.06 0.07 -0.04 -0.01 -0.01 0.01 -0.42 0.10 -0.01 20 1 -0.06 0.07 0.04 0.01 -0.01 -0.01 -0.42 -0.10 -0.01 21 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.03 0.00 -0.03 22 8 -0.02 0.02 0.01 0.00 0.00 0.00 -0.02 0.03 0.00 23 8 0.02 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 49 50 51 A A A Frequencies -- 1441.5958 1557.3808 1607.2713 Red. masses -- 3.4398 8.7817 7.9799 Frc consts -- 4.2118 12.5492 12.1458 IR Inten -- 1.2800 17.1279 5.9544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 -0.02 -0.02 0.01 0.04 0.01 -0.04 2 6 -0.03 0.01 0.03 -0.02 0.02 0.01 -0.04 0.01 0.04 3 1 -0.14 0.13 0.07 -0.12 0.11 0.04 0.16 -0.10 -0.04 4 1 -0.06 0.09 0.06 -0.07 0.10 0.08 0.03 -0.05 -0.06 5 1 -0.14 -0.13 0.07 -0.12 -0.11 0.04 -0.16 -0.10 0.04 6 1 -0.06 -0.09 0.06 -0.07 -0.10 0.08 -0.03 -0.05 0.06 7 6 -0.04 0.21 0.09 -0.06 -0.34 0.18 0.12 0.19 -0.33 8 1 -0.11 -0.20 0.29 -0.07 -0.05 0.02 0.03 -0.32 0.05 9 6 0.12 0.02 -0.20 0.11 0.13 -0.19 -0.16 -0.15 0.33 10 1 -0.23 0.05 0.38 0.05 0.09 -0.09 0.09 -0.14 -0.06 11 6 -0.04 -0.21 0.09 -0.06 0.34 0.18 -0.12 0.19 0.33 12 1 -0.11 0.20 0.29 -0.07 0.05 0.02 -0.03 -0.32 -0.05 13 6 0.12 -0.02 -0.20 0.11 -0.13 -0.19 0.16 -0.15 -0.33 14 1 -0.23 -0.06 0.38 0.05 -0.09 -0.09 -0.09 -0.14 0.06 15 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.01 0.36 -0.02 -0.02 0.01 0.00 17 6 -0.01 0.01 0.00 -0.01 -0.36 -0.02 0.02 0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 19 1 0.04 0.00 0.01 -0.11 0.09 0.22 0.05 -0.01 0.04 20 1 0.04 0.00 0.01 -0.11 -0.09 0.22 -0.05 -0.01 -0.04 21 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2015 2661.2388 2675.5169 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4729 4.5697 4.5945 IR Inten -- 1.5039 25.0315 69.6868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 2 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 3 1 0.00 -0.17 0.43 0.00 0.00 0.00 0.00 -0.17 0.42 4 1 0.48 0.18 0.16 0.00 0.00 0.00 0.48 0.19 0.17 5 1 0.00 -0.17 -0.43 0.00 0.00 0.00 0.00 0.17 0.42 6 1 -0.48 0.18 -0.16 0.00 0.00 0.00 0.48 -0.19 0.17 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 0.08 0.00 0.77 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 21 1 0.00 0.00 0.00 0.61 0.00 0.15 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4889 2737.0311 2738.5927 Red. masses -- 1.0403 1.0584 1.0651 Frc consts -- 4.4667 4.6714 4.7063 IR Inten -- 28.9502 1.0299 25.6659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 2 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.02 -0.01 3 1 0.00 0.00 -0.01 0.03 -0.16 0.43 -0.02 0.09 -0.25 4 1 0.00 0.00 0.00 -0.35 -0.13 -0.15 0.19 0.07 0.08 5 1 0.00 0.00 -0.01 -0.03 -0.15 -0.43 0.02 0.10 0.28 6 1 0.00 0.00 0.00 0.35 -0.13 0.15 -0.21 0.08 -0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 8 1 0.00 0.00 0.01 0.03 -0.04 -0.06 0.06 -0.07 -0.11 9 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 0.01 10 1 0.00 0.00 0.00 -0.05 0.32 -0.04 -0.08 0.52 -0.06 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 12 1 0.00 0.00 0.01 -0.03 -0.04 0.06 -0.06 -0.07 0.11 13 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 -0.01 14 1 0.00 0.00 0.00 0.05 0.32 0.03 0.07 0.51 0.05 15 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 17 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 18 1 -0.10 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.02 0.04 -0.08 -0.08 0.09 -0.18 -0.18 20 1 0.01 0.01 -0.02 -0.04 -0.08 0.08 -0.09 -0.18 0.18 21 1 0.73 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7407 2742.8070 2748.2302 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6278 4.7458 4.7802 IR Inten -- 39.2809 9.6931 204.9162 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.03 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 3 1 0.04 -0.18 0.49 -0.01 0.04 -0.12 0.00 0.01 -0.04 4 1 -0.39 -0.14 -0.17 0.08 0.03 0.04 0.02 0.01 0.01 5 1 0.04 0.17 0.48 -0.01 -0.04 -0.12 0.00 0.01 0.04 6 1 -0.39 0.14 -0.16 0.08 -0.03 0.04 -0.02 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.06 -0.07 -0.11 0.02 -0.02 -0.03 9 6 0.01 -0.01 0.00 0.00 -0.05 0.01 0.00 -0.02 0.00 10 1 -0.02 0.15 -0.02 -0.09 0.63 -0.07 -0.04 0.29 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.06 0.08 -0.11 -0.02 -0.02 0.03 13 6 0.01 0.01 0.00 0.00 0.05 0.01 0.00 -0.02 0.00 14 1 -0.03 -0.18 -0.02 -0.09 -0.63 -0.07 0.04 0.28 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.04 -0.03 17 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.07 0.13 0.14 -0.21 0.42 0.43 20 1 0.01 0.01 -0.01 -0.06 -0.13 0.13 0.21 0.43 -0.44 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 2754.8448 2758.5168 2769.1145 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.1325 65.8432 57.1237 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 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 4 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 5 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 6 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 7 6 0.01 0.00 -0.01 0.02 -0.03 -0.04 0.02 -0.02 -0.04 8 1 -0.08 0.09 0.14 -0.28 0.34 0.52 -0.28 0.33 0.51 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 10 1 0.02 -0.15 0.02 -0.02 0.17 -0.02 -0.03 0.18 -0.02 11 6 0.01 0.00 -0.01 -0.02 -0.03 0.04 0.02 0.02 -0.04 12 1 -0.08 -0.09 0.14 0.28 0.34 -0.52 -0.28 -0.33 0.50 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 14 1 0.02 0.15 0.02 0.02 0.17 0.02 -0.03 -0.18 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 17 6 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.21 0.44 0.45 0.01 -0.02 -0.02 0.04 -0.09 -0.09 20 1 -0.21 -0.43 0.45 -0.01 -0.02 0.02 0.04 0.09 -0.09 21 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.913801668.816731815.08328 X 0.99938 0.00001 -0.03515 Y -0.00001 1.00000 -0.00005 Z 0.03515 0.00005 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95337 1.08145 0.99430 1 imaginary frequencies ignored. Zero-point vibrational energy 469023.0 (Joules/Mol) 112.09919 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.91 183.01 228.25 262.49 293.47 (Kelvin) 323.35 368.86 517.03 656.44 758.51 769.75 819.97 1000.93 1106.55 1119.61 1134.77 1185.66 1238.51 1240.44 1340.61 1360.44 1379.04 1395.63 1427.84 1435.05 1447.89 1491.69 1501.66 1509.85 1531.86 1570.62 1599.51 1641.21 1642.62 1679.63 1688.45 1712.62 1715.42 1728.57 1827.23 1837.23 1849.31 1852.27 1873.04 1878.20 1935.82 2006.36 2074.13 2240.72 2312.50 3817.36 3828.92 3849.47 3883.96 3937.97 3940.22 3940.43 3946.28 3954.09 3963.60 3968.89 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144096 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.343 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.594 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525774D-66 -66.279201 -152.613500 Total V=0 0.776209D+16 15.889979 36.588028 Vib (Bot) 0.119098D-79 -79.924095 -184.032030 Vib (Bot) 1 0.267269D+01 0.426949 0.983086 Vib (Bot) 2 0.160389D+01 0.205173 0.472429 Vib (Bot) 3 0.127488D+01 0.105468 0.242850 Vib (Bot) 4 0.109999D+01 0.041389 0.095301 Vib (Bot) 5 0.976081D+00 -0.010514 -0.024210 Vib (Bot) 6 0.878373D+00 -0.056321 -0.129684 Vib (Bot) 7 0.758957D+00 -0.119783 -0.275810 Vib (Bot) 8 0.510271D+00 -0.292199 -0.672814 Vib (Bot) 9 0.373954D+00 -0.427182 -0.983624 Vib (Bot) 10 0.304153D+00 -0.516908 -1.190225 Vib (Bot) 11 0.297536D+00 -0.526460 -1.212219 Vib (Bot) 12 0.270078D+00 -0.568510 -1.309044 Vib (V=0) 0.175827D+03 2.245084 5.169498 Vib (V=0) 1 0.321906D+01 0.507729 1.169089 Vib (V=0) 2 0.218001D+01 0.338459 0.779332 Vib (V=0) 3 0.186942D+01 0.271707 0.625628 Vib (V=0) 4 0.170830D+01 0.232563 0.535496 Vib (V=0) 5 0.159669D+01 0.203221 0.467934 Vib (V=0) 6 0.151071D+01 0.179182 0.412581 Vib (V=0) 7 0.140885D+01 0.148866 0.342777 Vib (V=0) 8 0.121441D+01 0.084364 0.194255 Vib (V=0) 9 0.112437D+01 0.050910 0.117225 Vib (V=0) 10 0.108524D+01 0.035527 0.081804 Vib (V=0) 11 0.108183D+01 0.034160 0.078655 Vib (V=0) 12 0.106828D+01 0.028685 0.066050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598845D+06 5.777315 13.302759 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000078 -0.000000500 0.000004305 2 6 -0.000006270 -0.000000913 0.000001694 3 1 0.000002005 0.000002063 0.000000402 4 1 0.000000452 -0.000002036 -0.000000663 5 1 0.000005427 -0.000002241 -0.000000243 6 1 -0.000001265 0.000001442 -0.000004094 7 6 0.000006003 0.000013157 0.000002428 8 1 -0.000001970 -0.000000376 0.000001173 9 6 -0.000006056 -0.000003553 -0.000007895 10 1 -0.000001545 0.000000994 0.000001989 11 6 0.000013778 -0.000020547 0.000014365 12 1 -0.000002280 0.000000431 0.000001125 13 6 0.000005852 0.000006799 -0.000027406 14 1 -0.000003590 0.000002905 0.000002823 15 6 -0.000000388 0.000002144 0.000000666 16 6 -0.000002104 0.000017380 0.000006774 17 6 -0.000004290 -0.000020239 0.000002139 18 1 -0.000000117 0.000000066 -0.000000004 19 1 -0.000010042 0.000000521 0.000002037 20 1 0.000002085 0.000000668 -0.000000514 21 1 0.000000072 -0.000000060 -0.000000018 22 8 -0.000003046 0.000001446 -0.000004348 23 8 0.000007210 0.000000449 0.000003265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027406 RMS 0.000006755 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019959 RMS 0.000002472 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 --- -0.08437 0.00081 0.00179 0.00258 0.00470 Eigenvalues --- 0.00581 0.00795 0.00983 0.01186 0.01370 Eigenvalues --- 0.01506 0.01663 0.01777 0.01996 0.02199 Eigenvalues --- 0.02324 0.02452 0.02733 0.02891 0.03113 Eigenvalues --- 0.03217 0.03636 0.03962 0.04536 0.04883 Eigenvalues --- 0.04993 0.05134 0.05362 0.05700 0.05835 Eigenvalues --- 0.06758 0.07134 0.08500 0.08809 0.08908 Eigenvalues --- 0.10236 0.10284 0.10417 0.11870 0.18146 Eigenvalues --- 0.20834 0.21579 0.22693 0.22986 0.23813 Eigenvalues --- 0.24111 0.25136 0.25485 0.26379 0.26433 Eigenvalues --- 0.26687 0.27545 0.28128 0.29164 0.29794 Eigenvalues --- 0.30487 0.32005 0.32832 0.34668 0.41888 Eigenvalues --- 0.48449 0.50721 0.57137 Eigenvectors required to have negative eigenvalues: R19 R14 R15 D89 R24 1 -0.56697 -0.49329 -0.18275 0.16010 0.15290 R12 D101 R17 D87 R11 1 -0.15229 -0.13935 0.13678 -0.13653 0.13149 Angle between quadratic step and forces= 76.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015222 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91502 0.00000 0.00000 -0.00001 -0.00001 2.91502 R2 2.08945 0.00000 0.00000 0.00001 0.00001 2.08945 R3 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R4 2.85371 0.00000 0.00000 -0.00003 -0.00003 2.85367 R5 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 R6 2.10005 0.00000 0.00000 -0.00002 -0.00002 2.10003 R7 2.85365 0.00000 0.00000 0.00003 0.00003 2.85367 R8 4.40159 0.00000 0.00000 -0.00006 -0.00006 4.40153 R9 4.40248 0.00000 0.00000 -0.00095 -0.00095 4.40153 R10 2.05227 0.00000 0.00000 0.00001 0.00001 2.05227 R11 2.62363 0.00001 0.00000 -0.00003 -0.00003 2.62360 R12 2.66065 -0.00001 0.00000 -0.00002 -0.00002 2.66063 R13 2.05835 0.00000 0.00000 -0.00002 -0.00002 2.05833 R14 4.04724 0.00000 0.00000 0.00060 0.00060 4.04785 R15 4.45847 0.00000 0.00000 0.00026 0.00026 4.45873 R16 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R17 2.62355 0.00002 0.00000 0.00005 0.00005 2.62360 R18 2.05832 0.00000 0.00000 0.00002 0.00002 2.05833 R19 4.04835 -0.00001 0.00000 -0.00050 -0.00050 4.04785 R20 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R21 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R22 2.74587 0.00000 0.00000 0.00002 0.00002 2.74589 R23 2.74591 0.00000 0.00000 -0.00002 -0.00002 2.74589 R24 2.64438 0.00001 0.00000 0.00002 0.00002 2.64440 R25 2.02810 0.00000 0.00000 0.00002 0.00002 2.02812 R26 2.66722 0.00001 0.00000 0.00004 0.00004 2.66726 R27 2.02815 0.00000 0.00000 -0.00003 -0.00003 2.02812 R28 2.66732 0.00000 0.00000 -0.00006 -0.00006 2.66726 A1 1.92717 0.00000 0.00000 -0.00004 -0.00004 1.92713 A2 1.90601 0.00000 0.00000 0.00004 0.00004 1.90605 A3 1.96887 0.00000 0.00000 0.00002 0.00002 1.96889 A4 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A5 1.93896 0.00000 0.00000 -0.00002 -0.00002 1.93894 A6 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A7 1.92718 0.00000 0.00000 -0.00005 -0.00005 1.92713 A8 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A9 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A10 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A11 1.93901 0.00000 0.00000 -0.00006 -0.00006 1.93894 A12 1.87867 0.00000 0.00000 0.00007 0.00007 1.87874 A13 1.69722 0.00000 0.00000 -0.00002 -0.00002 1.69721 A14 1.69698 0.00000 0.00000 0.00022 0.00022 1.69721 A15 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A16 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A17 2.06023 0.00000 0.00000 0.00002 0.00002 2.06025 A18 2.09445 0.00000 0.00000 0.00004 0.00004 2.09449 A19 2.01601 0.00000 0.00000 0.00002 0.00002 2.01603 A20 1.66240 0.00000 0.00000 -0.00010 -0.00010 1.66230 A21 1.49360 0.00000 0.00000 -0.00011 -0.00011 1.49348 A22 2.09654 0.00000 0.00000 0.00002 0.00002 2.09655 A23 1.70241 0.00000 0.00000 -0.00014 -0.00014 1.70227 A24 2.16476 0.00000 0.00000 -0.00017 -0.00017 2.16459 A25 1.71222 0.00000 0.00000 0.00006 0.00006 1.71228 A26 1.38985 0.00000 0.00000 0.00011 0.00011 1.38996 A27 2.09694 0.00000 0.00000 0.00002 0.00002 2.09696 A28 2.06024 0.00000 0.00000 0.00000 0.00000 2.06025 A29 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A30 2.09446 0.00000 0.00000 0.00003 0.00003 2.09450 A31 2.01607 0.00000 0.00000 -0.00004 -0.00004 2.01603 A32 1.66229 0.00000 0.00000 0.00000 0.00000 1.66230 A33 2.09661 0.00000 0.00000 -0.00006 -0.00006 2.09655 A34 1.70221 0.00000 0.00000 0.00006 0.00006 1.70227 A35 1.71216 0.00000 0.00000 0.00012 0.00012 1.71228 A36 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A37 1.89743 0.00000 0.00000 -0.00001 -0.00001 1.89741 A38 1.89740 0.00000 0.00000 0.00001 0.00001 1.89741 A39 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A40 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A41 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A42 1.88249 0.00000 0.00000 0.00006 0.00006 1.88255 A43 1.53318 0.00000 0.00000 -0.00004 -0.00004 1.53314 A44 1.77874 0.00000 0.00000 0.00013 0.00013 1.77887 A45 2.29960 0.00000 0.00000 -0.00006 -0.00006 2.29954 A46 1.90622 0.00000 0.00000 -0.00002 -0.00002 1.90620 A47 1.94731 0.00000 0.00000 0.00002 0.00002 1.94733 A48 1.88260 0.00000 0.00000 -0.00006 -0.00006 1.88255 A49 1.77889 0.00000 0.00000 -0.00002 -0.00002 1.77887 A50 2.29946 0.00000 0.00000 0.00007 0.00007 2.29954 A51 1.90618 0.00000 0.00000 0.00002 0.00002 1.90620 A52 1.94729 0.00000 0.00000 0.00004 0.00004 1.94733 A53 1.77891 0.00000 0.00000 -0.00003 -0.00003 1.77888 A54 0.96185 0.00000 0.00000 -0.00004 -0.00004 0.96181 A55 1.77867 0.00000 0.00000 0.00021 0.00021 1.77888 A56 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A57 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 D1 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D2 2.01405 0.00000 0.00000 -0.00028 -0.00028 2.01377 D3 -2.18095 0.00000 0.00000 -0.00016 -0.00016 -2.18111 D4 -2.01349 0.00000 0.00000 -0.00028 -0.00028 -2.01377 D5 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D6 2.08847 0.00000 0.00000 -0.00016 -0.00016 2.08831 D7 2.18143 0.00000 0.00000 -0.00032 -0.00032 2.18111 D8 -2.08799 0.00000 0.00000 -0.00032 -0.00032 -2.08831 D9 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D10 1.64273 0.00000 0.00000 -0.00032 -0.00032 1.64241 D11 -2.58475 0.00000 0.00000 -0.00029 -0.00029 -2.58504 D12 -0.55535 0.00000 0.00000 -0.00030 -0.00030 -0.55565 D13 0.58839 0.00000 0.00000 0.00004 0.00004 0.58842 D14 -2.96194 0.00000 0.00000 0.00024 0.00024 -2.96169 D15 -1.18911 0.00000 0.00000 0.00026 0.00026 -1.18885 D16 -1.63032 0.00000 0.00000 0.00030 0.00030 -1.63001 D17 2.76310 0.00000 0.00000 -0.00002 -0.00002 2.76309 D18 -0.78722 0.00000 0.00000 0.00019 0.00019 -0.78703 D19 0.98561 0.00000 0.00000 0.00020 0.00020 0.98582 D20 0.54440 0.00000 0.00000 0.00025 0.00025 0.54465 D21 -1.51556 0.00000 0.00000 -0.00002 -0.00002 -1.51558 D22 1.21731 0.00000 0.00000 0.00018 0.00018 1.21749 D23 2.99014 0.00000 0.00000 0.00020 0.00020 2.99033 D24 2.54892 0.00000 0.00000 0.00025 0.00025 2.54917 D25 -1.64208 0.00000 0.00000 -0.00033 -0.00033 -1.64241 D26 2.58540 0.00000 0.00000 -0.00036 -0.00036 2.58504 D27 0.55606 0.00000 0.00000 -0.00041 -0.00041 0.55565 D28 -0.58865 0.00000 0.00000 0.00023 0.00023 -0.58842 D29 2.96126 0.00000 0.00000 0.00043 0.00043 2.96170 D30 1.18854 0.00000 0.00000 0.00031 0.00031 1.18885 D31 -2.76343 0.00000 0.00000 0.00035 0.00035 -2.76308 D32 0.78648 0.00000 0.00000 0.00055 0.00055 0.78703 D33 -0.98624 0.00000 0.00000 0.00042 0.00042 -0.98582 D34 1.51524 0.00000 0.00000 0.00034 0.00034 1.51558 D35 -1.21803 0.00000 0.00000 0.00054 0.00054 -1.21749 D36 -2.99075 0.00000 0.00000 0.00041 0.00041 -2.99033 D37 0.39397 0.00000 0.00000 0.00018 0.00018 0.39415 D38 -0.44066 0.00000 0.00000 0.00018 0.00018 -0.44048 D39 0.44008 0.00000 0.00000 0.00040 0.00040 0.44048 D40 2.71457 0.00000 0.00000 0.00005 0.00005 2.71462 D41 0.00059 0.00000 0.00000 -0.00016 -0.00016 0.00043 D42 -1.81379 0.00000 0.00000 -0.00015 -0.00015 -1.81394 D43 -1.71144 0.00000 0.00000 -0.00022 -0.00022 -1.71166 D44 -0.61854 0.00000 0.00000 0.00017 0.00017 -0.61837 D45 2.95068 0.00000 0.00000 -0.00005 -0.00005 2.95063 D46 1.13629 0.00000 0.00000 -0.00003 -0.00003 1.13626 D47 1.23865 0.00000 0.00000 -0.00010 -0.00010 1.23855 D48 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D49 2.95172 0.00000 0.00000 -0.00005 -0.00005 2.95167 D50 -2.95145 0.00000 0.00000 -0.00022 -0.00022 -2.95167 D51 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D52 1.11670 0.00000 0.00000 0.00009 0.00009 1.11678 D53 3.12258 0.00000 0.00000 0.00007 0.00007 3.12265 D54 -0.99943 0.00000 0.00000 0.00009 0.00009 -0.99933 D55 1.00646 0.00000 0.00000 0.00008 0.00008 1.00654 D56 -3.12904 0.00000 0.00000 0.00010 0.00010 -3.12894 D57 -1.12316 0.00000 0.00000 0.00008 0.00008 -1.12307 D58 -0.28342 0.00000 0.00000 -0.00014 -0.00014 -0.28356 D59 -2.44013 0.00000 0.00000 -0.00004 -0.00004 -2.44017 D60 1.75779 0.00000 0.00000 -0.00011 -0.00011 1.75768 D61 0.61841 0.00000 0.00000 -0.00004 -0.00004 0.61837 D62 -2.95038 0.00000 0.00000 -0.00025 -0.00025 -2.95063 D63 -1.13617 0.00000 0.00000 -0.00008 -0.00008 -1.13626 D64 -2.71464 0.00000 0.00000 0.00003 0.00003 -2.71462 D65 -0.00025 0.00000 0.00000 -0.00018 -0.00018 -0.00043 D66 1.81396 0.00000 0.00000 -0.00002 -0.00002 1.81394 D67 -1.11685 0.00000 0.00000 0.00007 0.00007 -1.11678 D68 1.21276 0.00000 0.00000 0.00000 0.00000 1.21276 D69 -3.12267 0.00000 0.00000 0.00001 0.00001 -3.12265 D70 0.99922 0.00000 0.00000 0.00011 0.00011 0.99933 D71 -2.95435 0.00000 0.00000 0.00004 0.00004 -2.95431 D72 -1.00659 0.00000 0.00000 0.00006 0.00006 -1.00654 D73 3.12885 0.00000 0.00000 0.00009 0.00009 3.12894 D74 -0.82472 0.00000 0.00000 0.00002 0.00002 -0.82470 D75 1.12304 0.00000 0.00000 0.00004 0.00004 1.12307 D76 1.88899 0.00000 0.00000 -0.00003 -0.00003 1.88896 D77 -2.17548 0.00000 0.00000 -0.00004 -0.00004 -2.17551 D78 -0.15262 0.00000 0.00000 -0.00004 -0.00004 -0.15266 D79 -1.88906 0.00000 0.00000 0.00010 0.00010 -1.88896 D80 2.17543 0.00000 0.00000 0.00008 0.00008 2.17551 D81 0.15257 0.00000 0.00000 0.00009 0.00009 0.15266 D82 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D83 1.80800 0.00000 0.00000 -0.00035 -0.00035 1.80765 D84 -1.91995 0.00000 0.00000 -0.00007 -0.00007 -1.92002 D85 -1.80756 0.00000 0.00000 -0.00009 -0.00009 -1.80765 D86 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D87 2.55555 0.00000 0.00000 -0.00004 -0.00004 2.55551 D88 1.91998 0.00000 0.00000 0.00004 0.00004 1.92002 D89 -2.55533 0.00000 0.00000 -0.00018 -0.00018 -2.55551 D90 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D91 -0.73399 0.00000 0.00000 -0.00022 -0.00022 -0.73421 D92 1.22422 0.00000 0.00000 -0.00020 -0.00020 1.22402 D93 -2.51357 0.00000 0.00000 -0.00035 -0.00035 -2.51392 D94 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 D95 -0.09639 0.00000 0.00000 -0.00011 -0.00011 -0.09651 D96 -2.77839 0.00000 0.00000 0.00002 0.00002 -2.77837 D97 -1.22412 0.00000 0.00000 0.00010 0.00010 -1.22402 D98 2.51410 0.00000 0.00000 -0.00018 -0.00018 2.51392 D99 -1.89194 0.00000 0.00000 0.00004 0.00004 -1.89190 D100 0.09654 0.00000 0.00000 -0.00003 -0.00003 0.09651 D101 2.77818 0.00000 0.00000 0.00020 0.00020 2.77837 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000861 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-1.014796D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5426 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1057 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1113 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5101 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1057 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1113 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5101 -DE/DX = 0.0 ! ! R8 R(3,20) 2.3292 -DE/DX = 0.0 ! ! R9 R(5,19) 2.3297 -DE/DX = 0.0 ! ! R10 R(7,8) 1.086 -DE/DX = 0.0 ! ! R11 R(7,9) 1.3884 -DE/DX = 0.0 ! ! R12 R(7,11) 1.408 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0892 -DE/DX = 0.0 ! ! R14 R(9,17) 2.1417 -DE/DX = 0.0 ! ! R15 R(9,20) 2.3593 -DE/DX = 0.0 ! ! R16 R(11,12) 1.086 -DE/DX = 0.0 ! ! R17 R(11,13) 1.3883 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0892 -DE/DX = 0.0 ! ! R19 R(13,16) 2.1423 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0979 -DE/DX = 0.0 ! ! R21 R(15,21) 1.0972 -DE/DX = 0.0 ! ! R22 R(15,22) 1.4531 -DE/DX = 0.0 ! ! R23 R(15,23) 1.4531 -DE/DX = 0.0 ! ! R24 R(16,17) 1.3993 -DE/DX = 0.0 ! ! R25 R(16,19) 1.0732 -DE/DX = 0.0 ! ! R26 R(16,23) 1.4114 -DE/DX = 0.0 ! ! R27 R(17,20) 1.0732 -DE/DX = 0.0 ! ! R28 R(17,22) 1.4115 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.4186 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2065 -DE/DX = 0.0 ! ! A3 A(2,1,9) 112.8081 -DE/DX = 0.0 ! ! A4 A(3,1,4) 105.341 -DE/DX = 0.0 ! ! A5 A(3,1,9) 111.0945 -DE/DX = 0.0 ! ! A6 A(4,1,9) 107.6437 -DE/DX = 0.0 ! ! A7 A(1,2,5) 110.4192 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.2058 -DE/DX = 0.0 ! ! A9 A(1,2,13) 112.8091 -DE/DX = 0.0 ! ! A10 A(5,2,6) 105.3411 -DE/DX = 0.0 ! ! A11 A(5,2,13) 111.0969 -DE/DX = 0.0 ! ! A12 A(6,2,13) 107.6399 -DE/DX = 0.0 ! ! A13 A(1,3,20) 97.2438 -DE/DX = 0.0 ! ! A14 A(2,5,19) 97.23 -DE/DX = 0.0 ! ! A15 A(8,7,9) 120.8889 -DE/DX = 0.0 ! ! A16 A(8,7,11) 120.147 -DE/DX = 0.0 ! ! A17 A(9,7,11) 118.0423 -DE/DX = 0.0 ! ! A18 A(1,9,7) 120.0033 -DE/DX = 0.0 ! ! A19 A(1,9,10) 115.5087 -DE/DX = 0.0 ! ! A20 A(1,9,17) 95.2485 -DE/DX = 0.0 ! ! A21 A(1,9,20) 85.5768 -DE/DX = 0.0 ! ! A22 A(7,9,10) 120.1227 -DE/DX = 0.0 ! ! A23 A(7,9,17) 97.5411 -DE/DX = 0.0 ! ! A24 A(7,9,20) 124.0319 -DE/DX = 0.0 ! ! A25 A(10,9,17) 98.1028 -DE/DX = 0.0 ! ! A26 A(10,9,20) 79.6325 -DE/DX = 0.0 ! ! A27 A(7,11,12) 120.1457 -DE/DX = 0.0 ! ! A28 A(7,11,13) 118.0432 -DE/DX = 0.0 ! ! A29 A(12,11,13) 120.8899 -DE/DX = 0.0 ! ! A30 A(2,13,11) 120.0039 -DE/DX = 0.0 ! ! A31 A(2,13,14) 115.5123 -DE/DX = 0.0 ! ! A32 A(2,13,16) 95.2424 -DE/DX = 0.0 ! ! A33 A(11,13,14) 120.1271 -DE/DX = 0.0 ! ! A34 A(11,13,16) 97.5296 -DE/DX = 0.0 ! ! A35 A(14,13,16) 98.0993 -DE/DX = 0.0 ! ! A36 A(18,15,21) 116.3554 -DE/DX = 0.0 ! ! A37 A(18,15,22) 108.7145 -DE/DX = 0.0 ! ! A38 A(18,15,23) 108.7129 -DE/DX = 0.0 ! ! A39 A(21,15,22) 108.0667 -DE/DX = 0.0 ! ! A40 A(21,15,23) 108.0662 -DE/DX = 0.0 ! ! A41 A(22,15,23) 106.4975 -DE/DX = 0.0 ! ! A42 A(13,16,17) 107.8588 -DE/DX = 0.0 ! ! A43 A(13,16,19) 87.8447 -DE/DX = 0.0 ! ! A44 A(13,16,23) 101.9142 -DE/DX = 0.0 ! ! A45 A(17,16,19) 131.7573 -DE/DX = 0.0 ! ! A46 A(17,16,23) 109.2183 -DE/DX = 0.0 ! ! A47 A(19,16,23) 111.5725 -DE/DX = 0.0 ! ! A48 A(9,17,16) 107.8653 -DE/DX = 0.0 ! ! A49 A(9,17,22) 101.9229 -DE/DX = 0.0 ! ! A50 A(16,17,20) 131.7495 -DE/DX = 0.0 ! ! A51 A(16,17,22) 109.2161 -DE/DX = 0.0 ! ! A52 A(20,17,22) 111.5713 -DE/DX = 0.0 ! ! A53 A(5,19,16) 101.924 -DE/DX = 0.0 ! ! A54 A(3,20,9) 55.1098 -DE/DX = 0.0 ! ! A55 A(3,20,17) 101.9101 -DE/DX = 0.0 ! ! A56 A(15,22,17) 107.13 -DE/DX = 0.0 ! ! A57 A(15,23,16) 107.1307 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.016 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 115.3963 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -124.9593 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -115.3643 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 0.0161 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) 119.6604 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) 124.9868 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) -119.6328 -DE/DX = 0.0 ! ! D9 D(9,1,2,13) 0.0115 -DE/DX = 0.0 ! ! D10 D(2,1,3,20) 94.1214 -DE/DX = 0.0 ! ! D11 D(4,1,3,20) -148.0955 -DE/DX = 0.0 ! ! D12 D(9,1,3,20) -31.8194 -DE/DX = 0.0 ! ! D13 D(2,1,9,7) 33.712 -DE/DX = 0.0 ! ! D14 D(2,1,9,10) -169.7064 -DE/DX = 0.0 ! ! D15 D(2,1,9,17) -68.1307 -DE/DX = 0.0 ! ! D16 D(2,1,9,20) -93.4103 -DE/DX = 0.0 ! ! D17 D(3,1,9,7) 158.3142 -DE/DX = 0.0 ! ! D18 D(3,1,9,10) -45.1042 -DE/DX = 0.0 ! ! D19 D(3,1,9,17) 56.4714 -DE/DX = 0.0 ! ! D20 D(3,1,9,20) 31.1918 -DE/DX = 0.0 ! ! D21 D(4,1,9,7) -86.8351 -DE/DX = 0.0 ! ! D22 D(4,1,9,10) 69.7465 -DE/DX = 0.0 ! ! D23 D(4,1,9,17) 171.3222 -DE/DX = 0.0 ! ! D24 D(4,1,9,20) 146.0426 -DE/DX = 0.0 ! ! D25 D(1,2,5,19) -94.0845 -DE/DX = 0.0 ! ! D26 D(6,2,5,19) 148.1328 -DE/DX = 0.0 ! ! D27 D(13,2,5,19) 31.8599 -DE/DX = 0.0 ! ! D28 D(1,2,13,11) -33.7273 -DE/DX = 0.0 ! ! D29 D(1,2,13,14) 169.6678 -DE/DX = 0.0 ! ! D30 D(1,2,13,16) 68.0984 -DE/DX = 0.0 ! ! D31 D(5,2,13,11) -158.3329 -DE/DX = 0.0 ! ! D32 D(5,2,13,14) 45.0621 -DE/DX = 0.0 ! ! D33 D(5,2,13,16) -56.5073 -DE/DX = 0.0 ! ! D34 D(6,2,13,11) 86.8171 -DE/DX = 0.0 ! ! D35 D(6,2,13,14) -69.7878 -DE/DX = 0.0 ! ! D36 D(6,2,13,16) -171.3572 -DE/DX = 0.0 ! ! D37 D(1,3,20,9) 22.5725 -DE/DX = 0.0 ! ! D38 D(1,3,20,17) -25.2479 -DE/DX = 0.0 ! ! D39 D(2,5,19,16) 25.2149 -DE/DX = 0.0 ! ! D40 D(8,7,9,1) 155.5331 -DE/DX = 0.0 ! ! D41 D(8,7,9,10) 0.0339 -DE/DX = 0.0 ! ! D42 D(8,7,9,17) -103.9227 -DE/DX = 0.0 ! ! D43 D(8,7,9,20) -98.0583 -DE/DX = 0.0 ! ! D44 D(11,7,9,1) -35.4395 -DE/DX = 0.0 ! ! D45 D(11,7,9,10) 169.0613 -DE/DX = 0.0 ! ! D46 D(11,7,9,17) 65.1047 -DE/DX = 0.0 ! ! D47 D(11,7,9,20) 70.9692 -DE/DX = 0.0 ! ! D48 D(8,7,11,12) 0.0063 -DE/DX = 0.0 ! ! D49 D(8,7,11,13) 169.1213 -DE/DX = 0.0 ! ! D50 D(9,7,11,12) -169.1056 -DE/DX = 0.0 ! ! D51 D(9,7,11,13) 0.0094 -DE/DX = 0.0 ! ! D52 D(1,9,17,16) 63.982 -DE/DX = 0.0 ! ! D53 D(1,9,17,22) 178.9106 -DE/DX = 0.0 ! ! D54 D(7,9,17,16) -57.2629 -DE/DX = 0.0 ! ! D55 D(7,9,17,22) 57.6658 -DE/DX = 0.0 ! ! D56 D(10,9,17,16) -179.2807 -DE/DX = 0.0 ! ! D57 D(10,9,17,22) -64.3521 -DE/DX = 0.0 ! ! D58 D(1,9,20,3) -16.2388 -DE/DX = 0.0 ! ! D59 D(7,9,20,3) -139.8092 -DE/DX = 0.0 ! ! D60 D(10,9,20,3) 100.7139 -DE/DX = 0.0 ! ! D61 D(7,11,13,2) 35.4321 -DE/DX = 0.0 ! ! D62 D(7,11,13,14) -169.0444 -DE/DX = 0.0 ! ! D63 D(7,11,13,16) -65.0979 -DE/DX = 0.0 ! ! D64 D(12,11,13,2) -155.5376 -DE/DX = 0.0 ! ! D65 D(12,11,13,14) -0.0141 -DE/DX = 0.0 ! ! D66 D(12,11,13,16) 103.9323 -DE/DX = 0.0 ! ! D67 D(2,13,16,17) -63.9908 -DE/DX = 0.0 ! ! D68 D(2,13,16,19) 69.486 -DE/DX = 0.0 ! ! D69 D(2,13,16,23) -178.9156 -DE/DX = 0.0 ! ! D70 D(11,13,16,17) 57.2513 -DE/DX = 0.0 ! ! D71 D(11,13,16,19) -169.2719 -DE/DX = 0.0 ! ! D72 D(11,13,16,23) -57.6735 -DE/DX = 0.0 ! ! D73 D(14,13,16,17) 179.2701 -DE/DX = 0.0 ! ! D74 D(14,13,16,19) -47.2531 -DE/DX = 0.0 ! ! D75 D(14,13,16,23) 64.3453 -DE/DX = 0.0 ! ! D76 D(18,15,22,17) 108.2309 -DE/DX = 0.0 ! ! D77 D(21,15,22,17) -124.6456 -DE/DX = 0.0 ! ! D78 D(23,15,22,17) -8.7447 -DE/DX = 0.0 ! ! D79 D(18,15,23,16) -108.235 -DE/DX = 0.0 ! ! D80 D(21,15,23,16) 124.6429 -DE/DX = 0.0 ! ! D81 D(22,15,23,16) 8.7416 -DE/DX = 0.0 ! ! D82 D(13,16,17,9) 0.0069 -DE/DX = 0.0 ! ! D83 D(13,16,17,20) 103.5906 -DE/DX = 0.0 ! ! D84 D(13,16,17,22) -110.005 -DE/DX = 0.0 ! ! D85 D(19,16,17,9) -103.5657 -DE/DX = 0.0 ! ! D86 D(19,16,17,20) 0.018 -DE/DX = 0.0 ! ! D87 D(19,16,17,22) 146.4224 -DE/DX = 0.0 ! ! D88 D(23,16,17,9) 110.0066 -DE/DX = 0.0 ! ! D89 D(23,16,17,20) -146.4097 -DE/DX = 0.0 ! ! D90 D(23,16,17,22) -0.0053 -DE/DX = 0.0 ! ! D91 D(13,16,19,5) -42.0543 -DE/DX = 0.0 ! ! D92 D(17,16,19,5) 70.1429 -DE/DX = 0.0 ! ! D93 D(23,16,19,5) -144.017 -DE/DX = 0.0 ! ! D94 D(13,16,23,15) 108.3977 -DE/DX = 0.0 ! ! D95 D(17,16,23,15) -5.523 -DE/DX = 0.0 ! ! D96 D(19,16,23,15) -159.19 -DE/DX = 0.0 ! ! D97 D(16,17,20,3) -70.1367 -DE/DX = 0.0 ! ! D98 D(22,17,20,3) 144.0471 -DE/DX = 0.0 ! ! D99 D(9,17,22,15) -108.3999 -DE/DX = 0.0 ! ! D100 D(16,17,22,15) 5.5314 -DE/DX = 0.0 ! ! D101 D(20,17,22,15) 159.1779 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C9H12O2|ST4215|17-Oct-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.0788085019,-0.7849163864,-0.5595359267|C,- 2.085727003,0.7575742953,-0.572878007|H,-2.0190450857,-1.1793354174,-1 .5907534663|H,-3.0490083228,-1.1514172478,-0.1603462987|H,-2.029712576 6,1.1346249252,-1.6107760074|H,-3.0591072144,1.1222018458,-0.179734542 7|C,-0.589601414,-0.693347217,1.4600400031|H,-0.1218658312,-1.22954348 32,2.2804904549|C,-0.9819718873,-1.3579290414,0.3059467277|H,-0.823408 8492,-2.4315131642,0.2126627525|C,-0.5957522877,0.7145396865,1.4476776 331|H,-0.1326836082,1.2691071437,2.2585145341|C,-0.9940007625,1.355298 5648,0.2822320649|H,-0.8446148051,2.4283556964,0.1699015404|C,2.406606 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Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 15:26:04 2017.