Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5712. 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 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS exo\TS exo_fin al_B3LYP_freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.48633 -1.13857 -0.19381 O 2.03577 0. 0.40807 C 1.48633 1.13857 -0.19381 C 0.41387 0.69894 -1.11318 C 0.41388 -0.69894 -1.11319 H 0.1268 -1.33973 -1.93394 H 0.12682 1.33973 -1.93395 O 1.87712 2.24266 0.07716 O 1.87712 -2.24266 0.07716 C -1.03495 -0.77919 1.44419 C -1.03495 0.7792 1.44418 C -1.41049 1.36728 0.09996 C -2.33287 0.70173 -0.70144 C -2.33287 -0.70173 -0.70143 C -1.41051 -1.36728 0.09998 H -0.08021 -1.18325 1.79206 H -1.78355 1.14054 2.16146 H -1.28447 2.44238 -0.00417 H -2.86998 1.23975 -1.47934 H -2.86999 -1.23976 -1.47932 H -1.28448 -2.44238 -0.00415 H -1.78352 -1.14053 2.16149 H -0.08022 1.18327 1.79207 Add virtual bond connecting atoms C12 and C4 Dist= 4.33D+00. Add virtual bond connecting atoms C15 and C5 Dist= 4.33D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4002 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4794 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2021 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4002 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2021 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3979 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.2906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0801 calculate D2E/DX2 analytically ! ! R11 R(5,15) 2.2906 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5584 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5145 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0935 calculate D2E/DX2 analytically ! ! R15 R(10,22) 1.0979 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.5145 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(11,23) 1.0935 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3914 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0875 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.4035 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0877 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3914 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.0877 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.0564 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.4921 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 130.4402 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.8127 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 108.0565 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 121.4924 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 130.4399 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 107.287 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 119.2478 calculate D2E/DX2 analytically ! ! A10 A(3,4,12) 99.2961 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 126.3884 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 106.9646 calculate D2E/DX2 analytically ! ! A13 A(7,4,12) 91.0131 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 107.2874 calculate D2E/DX2 analytically ! ! A15 A(1,5,6) 119.2482 calculate D2E/DX2 analytically ! ! A16 A(1,5,15) 99.2957 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 126.3887 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 106.9639 calculate D2E/DX2 analytically ! ! A19 A(6,5,15) 91.0122 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 112.8483 calculate D2E/DX2 analytically ! ! A21 A(11,10,16) 111.685 calculate D2E/DX2 analytically ! ! A22 A(11,10,22) 109.2149 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 110.8156 calculate D2E/DX2 analytically ! ! A24 A(15,10,22) 106.4388 calculate D2E/DX2 analytically ! ! A25 A(16,10,22) 105.4166 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 112.8483 calculate D2E/DX2 analytically ! ! A27 A(10,11,17) 109.2149 calculate D2E/DX2 analytically ! ! A28 A(10,11,23) 111.6849 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 106.4387 calculate D2E/DX2 analytically ! ! A30 A(12,11,23) 110.8157 calculate D2E/DX2 analytically ! ! A31 A(17,11,23) 105.4167 calculate D2E/DX2 analytically ! ! A32 A(4,12,11) 99.1657 calculate D2E/DX2 analytically ! ! A33 A(4,12,13) 94.7827 calculate D2E/DX2 analytically ! ! A34 A(4,12,18) 98.3632 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 119.3304 calculate D2E/DX2 analytically ! ! A36 A(11,12,18) 116.112 calculate D2E/DX2 analytically ! ! A37 A(13,12,18) 119.6414 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 118.5765 calculate D2E/DX2 analytically ! ! A39 A(12,13,19) 120.1768 calculate D2E/DX2 analytically ! ! A40 A(14,13,19) 119.6464 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 118.5766 calculate D2E/DX2 analytically ! ! A42 A(13,14,20) 119.6465 calculate D2E/DX2 analytically ! ! A43 A(15,14,20) 120.1767 calculate D2E/DX2 analytically ! ! A44 A(5,15,10) 99.1649 calculate D2E/DX2 analytically ! ! A45 A(5,15,14) 94.7821 calculate D2E/DX2 analytically ! ! A46 A(5,15,21) 98.363 calculate D2E/DX2 analytically ! ! A47 A(10,15,14) 119.3308 calculate D2E/DX2 analytically ! ! A48 A(10,15,21) 116.112 calculate D2E/DX2 analytically ! ! A49 A(14,15,21) 119.6416 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -7.0326 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 174.0685 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 4.2798 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,6) 156.7033 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,15) -106.856 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -176.9538 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,6) -24.5303 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,15) 71.9104 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 7.0328 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -174.0684 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -4.2804 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,7) -156.702 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,12) 106.8562 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 176.9534 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,7) 24.5318 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,12) -71.91 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.0003 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) -149.8839 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,15) 105.772 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,1) 149.8824 calculate D2E/DX2 analytically ! ! D21 D(7,4,5,6) -0.0017 calculate D2E/DX2 analytically ! ! D22 D(7,4,5,15) -104.3459 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,1) -105.7718 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,6) 104.344 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,15) -0.0002 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,11) -48.8063 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,13) -169.5644 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,18) 69.5095 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,11) 62.5856 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,13) -58.1725 calculate D2E/DX2 analytically ! ! D31 D(5,4,12,18) -179.0986 calculate D2E/DX2 analytically ! ! D32 D(7,4,12,11) -168.6782 calculate D2E/DX2 analytically ! ! D33 D(7,4,12,13) 70.5637 calculate D2E/DX2 analytically ! ! D34 D(7,4,12,18) -50.3624 calculate D2E/DX2 analytically ! ! D35 D(1,5,15,10) 48.8066 calculate D2E/DX2 analytically ! ! D36 D(1,5,15,14) 169.5648 calculate D2E/DX2 analytically ! ! D37 D(1,5,15,21) -69.5091 calculate D2E/DX2 analytically ! ! D38 D(4,5,15,10) -62.5854 calculate D2E/DX2 analytically ! ! D39 D(4,5,15,14) 58.1728 calculate D2E/DX2 analytically ! ! D40 D(4,5,15,21) 179.099 calculate D2E/DX2 analytically ! ! D41 D(6,5,15,10) 168.6786 calculate D2E/DX2 analytically ! ! D42 D(6,5,15,14) -70.5632 calculate D2E/DX2 analytically ! ! D43 D(6,5,15,21) 50.3629 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,12) -0.001 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,17) 118.1668 calculate D2E/DX2 analytically ! ! D46 D(15,10,11,23) -125.6303 calculate D2E/DX2 analytically ! ! D47 D(16,10,11,12) 125.6282 calculate D2E/DX2 analytically ! ! D48 D(16,10,11,17) -116.204 calculate D2E/DX2 analytically ! ! D49 D(16,10,11,23) -0.0011 calculate D2E/DX2 analytically ! ! D50 D(22,10,11,12) -118.169 calculate D2E/DX2 analytically ! ! D51 D(22,10,11,17) -0.0012 calculate D2E/DX2 analytically ! ! D52 D(22,10,11,23) 116.2017 calculate D2E/DX2 analytically ! ! D53 D(11,10,15,5) 67.127 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,14) -33.6807 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,21) 171.1996 calculate D2E/DX2 analytically ! ! D56 D(16,10,15,5) -58.9699 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,14) -159.7776 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,21) 45.1027 calculate D2E/DX2 analytically ! ! D59 D(22,10,15,5) -173.0926 calculate D2E/DX2 analytically ! ! D60 D(22,10,15,14) 86.0997 calculate D2E/DX2 analytically ! ! D61 D(22,10,15,21) -69.02 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,4) -67.1264 calculate D2E/DX2 analytically ! ! D63 D(10,11,12,13) 33.6825 calculate D2E/DX2 analytically ! ! D64 D(10,11,12,18) -171.1995 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,4) 173.0934 calculate D2E/DX2 analytically ! ! D66 D(17,11,12,13) -86.0978 calculate D2E/DX2 analytically ! ! D67 D(17,11,12,18) 69.0202 calculate D2E/DX2 analytically ! ! D68 D(23,11,12,4) 58.9705 calculate D2E/DX2 analytically ! ! D69 D(23,11,12,13) 159.7794 calculate D2E/DX2 analytically ! ! D70 D(23,11,12,18) -45.1026 calculate D2E/DX2 analytically ! ! D71 D(4,12,13,14) 67.7296 calculate D2E/DX2 analytically ! ! D72 D(4,12,13,19) -97.8017 calculate D2E/DX2 analytically ! ! D73 D(11,12,13,14) -35.5888 calculate D2E/DX2 analytically ! ! D74 D(11,12,13,19) 158.8799 calculate D2E/DX2 analytically ! ! D75 D(18,12,13,14) 170.1769 calculate D2E/DX2 analytically ! ! D76 D(18,12,13,19) 4.6456 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,15) 0.0003 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,20) -165.6099 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,15) 165.6101 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,20) -0.0001 calculate D2E/DX2 analytically ! ! D81 D(13,14,15,5) -67.7294 calculate D2E/DX2 analytically ! ! D82 D(13,14,15,10) 35.5878 calculate D2E/DX2 analytically ! ! D83 D(13,14,15,21) -170.1761 calculate D2E/DX2 analytically ! ! D84 D(20,14,15,5) 97.8024 calculate D2E/DX2 analytically ! ! D85 D(20,14,15,10) -158.8804 calculate D2E/DX2 analytically ! ! D86 D(20,14,15,21) -4.6444 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486329 -1.138573 -0.193810 2 8 0 2.035768 -0.000003 0.408068 3 6 0 1.486333 1.138568 -0.193805 4 6 0 0.413874 0.698944 -1.113184 5 6 0 0.413878 -0.698943 -1.113188 6 1 0 0.126800 -1.339733 -1.933940 7 1 0 0.126816 1.339733 -1.933945 8 8 0 1.877124 2.242655 0.077161 9 8 0 1.877120 -2.242661 0.077156 10 6 0 -1.034950 -0.779190 1.444190 11 6 0 -1.034954 0.779201 1.444184 12 6 0 -1.410488 1.367276 0.099960 13 6 0 -2.332865 0.701729 -0.701440 14 6 0 -2.332870 -0.701728 -0.701433 15 6 0 -1.410505 -1.367276 0.099977 16 1 0 -0.080207 -1.183250 1.792058 17 1 0 -1.783545 1.140543 2.161464 18 1 0 -1.284465 2.442378 -0.004166 19 1 0 -2.869980 1.239753 -1.479338 20 1 0 -2.869990 -1.239757 -1.479324 21 1 0 -1.284480 -2.442377 -0.004145 22 1 0 -1.783524 -1.140531 2.161488 23 1 0 -0.080220 1.183267 1.792067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400172 0.000000 3 C 2.277141 1.400169 0.000000 4 C 2.317731 2.330939 1.479424 0.000000 5 C 1.479419 2.330936 2.317730 1.397887 0.000000 6 H 2.217394 3.305153 3.319394 2.216361 1.080120 7 H 3.319389 3.305150 2.217395 1.080121 2.216359 8 O 3.414506 2.272484 1.202143 2.437430 3.494427 9 O 1.202144 2.272485 3.414505 3.494430 2.437429 10 C 3.028044 3.333165 3.566187 3.290005 2.940361 11 C 3.566195 3.333171 3.028042 2.940353 3.290011 12 C 3.841501 3.720358 2.920647 2.290564 3.011528 13 C 4.269736 4.561621 3.877473 2.777430 3.110629 14 C 3.877473 4.561623 4.269741 3.110631 2.777440 15 C 2.920661 3.720370 3.841514 3.011542 2.290592 16 H 2.529763 2.791568 3.433444 3.496742 2.986491 17 H 4.629661 4.354583 4.029814 3.968246 4.351520 18 H 4.531719 4.142355 3.068095 2.674666 3.739278 19 H 5.127031 5.400524 4.543159 3.348170 3.830970 20 H 4.543160 5.400528 5.127040 3.830977 3.348182 21 H 3.068104 4.142361 4.531726 3.739288 2.674688 22 H 4.029810 4.354570 4.629650 4.351517 3.968259 23 H 3.433471 2.791592 2.529777 2.986500 3.496763 6 7 8 9 10 6 H 0.000000 7 H 2.679466 0.000000 8 O 4.465609 2.814852 0.000000 9 O 2.814855 4.465606 4.485316 0.000000 10 C 3.616025 4.153472 4.413671 3.534216 0.000000 11 C 4.153465 3.616028 3.534211 4.413682 1.558391 12 C 3.718589 2.549673 3.402235 4.882677 2.560332 13 C 3.425869 2.824208 4.550240 5.196116 2.912290 14 C 2.824199 3.425887 5.196119 4.550241 2.508843 15 C 2.549683 3.718614 4.882686 3.402249 1.514528 16 H 3.735023 4.504598 4.302190 2.809692 1.093531 17 H 5.154951 4.523442 4.354247 5.402858 2.181800 18 H 4.474378 2.632791 3.168935 5.652594 3.540973 19 H 3.980088 3.032730 5.095439 6.089732 3.998810 20 H 3.032725 3.980112 6.089740 5.095439 3.482302 21 H 2.632802 4.474398 5.652599 3.168945 2.219489 22 H 4.523444 5.154967 5.402843 4.354244 1.097928 23 H 4.504610 3.735038 2.809698 4.302218 2.209924 11 12 13 14 15 11 C 0.000000 12 C 1.514528 0.000000 13 C 2.508840 1.391393 0.000000 14 C 2.912286 2.402873 1.403457 0.000000 15 C 2.560331 2.734552 2.402873 1.391391 0.000000 16 H 2.209926 3.337368 3.852940 3.394680 2.160254 17 H 1.097929 2.107220 2.947970 3.448463 3.267728 18 H 2.219489 1.087460 2.148300 3.386848 3.813161 19 H 3.482299 2.154196 1.087698 2.159392 3.379483 20 H 3.998806 3.379483 2.159392 1.087698 2.154193 21 H 3.540972 3.813158 3.386847 2.148300 1.087458 22 H 2.181800 3.267744 3.448486 2.947990 2.107222 23 H 1.093530 2.160254 3.394682 3.852944 3.337379 16 17 18 19 20 16 H 0.000000 17 H 2.904795 0.000000 18 H 4.221592 2.575618 0.000000 19 H 4.935160 3.800740 2.477155 0.000000 20 H 4.299770 4.483473 4.271779 2.479510 0.000000 21 H 2.502403 4.216188 4.884755 4.271778 2.477154 22 H 1.743443 2.281074 4.216201 4.483498 3.800759 23 H 2.366517 1.743444 2.502403 4.299772 4.935166 21 22 23 21 H 0.000000 22 H 2.575619 0.000000 23 H 4.221601 2.904781 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486329 1.138573 -0.193810 2 8 0 -2.035768 0.000003 0.408068 3 6 0 -1.486333 -1.138568 -0.193805 4 6 0 -0.413874 -0.698944 -1.113184 5 6 0 -0.413878 0.698943 -1.113188 6 1 0 -0.126800 1.339733 -1.933940 7 1 0 -0.126816 -1.339733 -1.933945 8 8 0 -1.877124 -2.242655 0.077161 9 8 0 -1.877121 2.242661 0.077156 10 6 0 1.034950 0.779190 1.444190 11 6 0 1.034954 -0.779201 1.444184 12 6 0 1.410488 -1.367276 0.099960 13 6 0 2.332865 -0.701728 -0.701440 14 6 0 2.332870 0.701729 -0.701433 15 6 0 1.410505 1.367276 0.099977 16 1 0 0.080207 1.183250 1.792058 17 1 0 1.783545 -1.140543 2.161464 18 1 0 1.284466 -2.442378 -0.004166 19 1 0 2.869980 -1.239752 -1.479338 20 1 0 2.869990 1.239758 -1.479324 21 1 0 1.284479 2.442377 -0.004145 22 1 0 1.783524 1.140531 2.161488 23 1 0 0.080220 -1.183267 1.792067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958685 0.8576445 0.6606261 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1683153721 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679310958 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.33D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.73D-01 1.80D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.59D-03 6.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.34D-05 5.99D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.01D-08 3.13D-05. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-10 1.23D-06. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-13 3.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20909 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50646 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43984 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07073 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15046 0.17167 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49411 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83833 0.84026 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89330 0.91080 0.93357 Alpha virt. eigenvalues -- 0.94485 0.97566 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03239 1.07038 1.07684 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13317 1.16472 1.17526 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24046 1.27621 1.33201 1.35507 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39702 1.43768 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48135 1.50627 1.51624 1.60112 1.62365 Alpha virt. eigenvalues -- 1.68551 1.70750 1.71615 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80956 1.83287 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85173 1.87087 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95142 1.95990 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06700 2.09126 2.09854 Alpha virt. eigenvalues -- 2.14603 2.15950 2.22484 2.22933 2.25727 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29269 2.30831 2.36276 Alpha virt. eigenvalues -- 2.36522 2.40348 2.42320 2.44868 2.50038 Alpha virt. eigenvalues -- 2.52763 2.55814 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65720 2.65992 2.67465 2.69513 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82336 2.90364 2.91252 Alpha virt. eigenvalues -- 2.99701 3.02486 3.09371 3.14508 3.23547 Alpha virt. eigenvalues -- 4.04688 4.11119 4.12092 4.20148 4.28986 Alpha virt. eigenvalues -- 4.29798 4.37617 4.39942 4.48844 4.55250 Alpha virt. eigenvalues -- 4.58705 4.73808 4.97434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324124 0.209086 -0.024533 -0.029128 0.327337 -0.029702 2 O 0.209086 8.376180 0.209089 -0.098225 -0.098225 0.002657 3 C -0.024533 0.209089 4.324125 0.327332 -0.029128 0.004091 4 C -0.029128 -0.098225 0.327332 5.385468 0.356869 -0.031302 5 C 0.327337 -0.098225 -0.029128 0.356869 5.385462 0.365869 6 H -0.029702 0.002657 0.004091 -0.031302 0.365869 0.528287 7 H 0.004091 0.002657 -0.029702 0.365869 -0.031302 -0.002775 8 O -0.000008 -0.063851 0.590954 -0.074053 0.003832 -0.000034 9 O 0.590954 -0.063851 -0.000008 0.003832 -0.074053 0.000190 10 C -0.004081 0.001221 0.000600 -0.009481 -0.004648 0.000908 11 C 0.000600 0.001221 -0.004081 -0.004649 -0.009482 0.000096 12 C -0.000146 -0.001347 -0.001985 0.099025 -0.016543 0.000915 13 C 0.000411 -0.000002 0.000629 -0.010274 -0.028570 -0.000017 14 C 0.000628 -0.000002 0.000411 -0.028570 -0.010273 -0.004738 15 C -0.001984 -0.001347 -0.000146 -0.016542 0.099021 -0.010207 16 H 0.007960 -0.000003 -0.000192 0.000913 -0.008217 0.000148 17 H -0.000058 0.000040 0.000185 0.001864 0.000118 0.000005 18 H -0.000007 0.000042 -0.000329 -0.011801 0.001322 -0.000033 19 H 0.000006 0.000000 -0.000021 0.000789 -0.000162 -0.000002 20 H -0.000021 0.000000 0.000006 -0.000162 0.000789 0.000777 21 H -0.000329 0.000042 -0.000007 0.001322 -0.011800 -0.000684 22 H 0.000185 0.000040 -0.000058 0.000118 0.001864 -0.000035 23 H -0.000192 -0.000003 0.007960 -0.008216 0.000913 -0.000021 7 8 9 10 11 12 1 C 0.004091 -0.000008 0.590954 -0.004081 0.000600 -0.000146 2 O 0.002657 -0.063851 -0.063851 0.001221 0.001221 -0.001347 3 C -0.029702 0.590954 -0.000008 0.000600 -0.004081 -0.001985 4 C 0.365869 -0.074053 0.003832 -0.009481 -0.004649 0.099025 5 C -0.031302 0.003832 -0.074053 -0.004648 -0.009482 -0.016543 6 H -0.002775 -0.000034 0.000190 0.000908 0.000096 0.000915 7 H 0.528287 0.000190 -0.000034 0.000096 0.000908 -0.010208 8 O 0.000190 7.998490 -0.000030 0.000024 -0.003707 -0.000623 9 O -0.000034 -0.000030 7.998492 -0.003707 0.000024 0.000013 10 C 0.000096 0.000024 -0.003707 5.081262 0.321512 -0.033532 11 C 0.000908 -0.003707 0.000024 0.321512 5.081260 0.381304 12 C -0.010208 -0.000623 0.000013 -0.033532 0.381304 4.979784 13 C -0.004738 0.000156 0.000003 -0.029368 -0.031818 0.538863 14 C -0.000017 0.000003 0.000156 -0.031818 -0.029367 -0.039101 15 C 0.000915 0.000013 -0.000623 0.381304 -0.033532 -0.022523 16 H -0.000021 -0.000013 0.004245 0.360086 -0.026268 0.001458 17 H -0.000035 -0.000021 -0.000001 -0.032830 0.376815 -0.038409 18 H -0.000684 0.002158 0.000000 0.004806 -0.045513 0.364986 19 H 0.000777 -0.000001 0.000000 -0.000144 0.005151 -0.048888 20 H -0.000002 0.000000 -0.000001 0.005151 -0.000144 0.005577 21 H -0.000033 0.000000 0.002158 -0.045513 0.004806 0.000205 22 H 0.000005 -0.000001 -0.000021 0.376815 -0.032830 0.001986 23 H 0.000148 0.004245 -0.000013 -0.026268 0.360087 -0.031109 13 14 15 16 17 18 1 C 0.000411 0.000628 -0.001984 0.007960 -0.000058 -0.000007 2 O -0.000002 -0.000002 -0.001347 -0.000003 0.000040 0.000042 3 C 0.000629 0.000411 -0.000146 -0.000192 0.000185 -0.000329 4 C -0.010274 -0.028570 -0.016542 0.000913 0.001864 -0.011801 5 C -0.028570 -0.010273 0.099021 -0.008217 0.000118 0.001322 6 H -0.000017 -0.004738 -0.010207 0.000148 0.000005 -0.000033 7 H -0.004738 -0.000017 0.000915 -0.000021 -0.000035 -0.000684 8 O 0.000156 0.000003 0.000013 -0.000013 -0.000021 0.002158 9 O 0.000003 0.000156 -0.000623 0.004245 -0.000001 0.000000 10 C -0.029368 -0.031818 0.381304 0.360086 -0.032830 0.004806 11 C -0.031818 -0.029367 -0.033532 -0.026268 0.376815 -0.045513 12 C 0.538863 -0.039101 -0.022523 0.001458 -0.038409 0.364986 13 C 4.899075 0.514809 -0.039101 0.000809 -0.006106 -0.039222 14 C 0.514809 4.899070 0.538867 0.003525 0.001710 0.006560 15 C -0.039101 0.538867 4.979779 -0.031109 0.001985 0.000205 16 H 0.000809 0.003525 -0.031109 0.544452 0.003827 -0.000129 17 H -0.006106 0.001710 0.001985 0.003827 0.572292 -0.000810 18 H -0.039222 0.006560 0.000205 -0.000129 -0.000810 0.562649 19 H 0.370493 -0.047984 0.005577 0.000013 -0.000045 -0.006821 20 H -0.047984 0.370493 -0.048888 -0.000168 -0.000004 -0.000125 21 H 0.006560 -0.039222 0.364986 -0.000899 -0.000103 -0.000003 22 H 0.001709 -0.006105 -0.038408 -0.035938 -0.012212 -0.000103 23 H 0.003525 0.000809 0.001458 -0.008526 -0.035938 -0.000899 19 20 21 22 23 1 C 0.000006 -0.000021 -0.000329 0.000185 -0.000192 2 O 0.000000 0.000000 0.000042 0.000040 -0.000003 3 C -0.000021 0.000006 -0.000007 -0.000058 0.007960 4 C 0.000789 -0.000162 0.001322 0.000118 -0.008216 5 C -0.000162 0.000789 -0.011800 0.001864 0.000913 6 H -0.000002 0.000777 -0.000684 -0.000035 -0.000021 7 H 0.000777 -0.000002 -0.000033 0.000005 0.000148 8 O -0.000001 0.000000 0.000000 -0.000001 0.004245 9 O 0.000000 -0.000001 0.002158 -0.000021 -0.000013 10 C -0.000144 0.005151 -0.045513 0.376815 -0.026268 11 C 0.005151 -0.000144 0.004806 -0.032830 0.360087 12 C -0.048888 0.005577 0.000205 0.001986 -0.031109 13 C 0.370493 -0.047984 0.006560 0.001709 0.003525 14 C -0.047984 0.370493 -0.039222 -0.006105 0.000809 15 C 0.005577 -0.048888 0.364986 -0.038408 0.001458 16 H 0.000013 -0.000168 -0.000899 -0.035938 -0.008526 17 H -0.000045 -0.000004 -0.000103 -0.012212 -0.035938 18 H -0.006821 -0.000125 -0.000003 -0.000103 -0.000899 19 H 0.585945 -0.006812 -0.000125 -0.000004 -0.000168 20 H -0.006812 0.585945 -0.006821 -0.000045 0.000013 21 H -0.000125 -0.006821 0.562648 -0.000810 -0.000129 22 H -0.000004 -0.000045 -0.000810 0.572291 0.003827 23 H -0.000168 0.000013 -0.000129 0.003827 0.544452 Mulliken charges: 1 1 C 0.624807 2 O -0.475420 3 C 0.624808 4 C -0.220997 5 C -0.220994 6 H 0.175609 7 H 0.175610 8 O -0.457724 9 O -0.457725 10 C -0.312394 11 C -0.312393 12 C -0.129702 13 C -0.099843 14 C -0.099845 15 C -0.129699 16 H 0.184045 17 H 0.167730 18 H 0.163750 19 H 0.142426 20 H 0.142426 21 H 0.163750 22 H 0.167731 23 H 0.184045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.624807 2 O -0.475420 3 C 0.624808 4 C -0.045388 5 C -0.045385 8 O -0.457724 9 O -0.457725 10 C 0.039382 11 C 0.039383 12 C 0.034047 13 C 0.042583 14 C 0.042581 15 C 0.034051 APT charges: 1 1 C -0.354276 2 O -0.183951 3 C -0.354275 4 C -0.585334 5 C -0.585330 6 H 0.550617 7 H 0.550621 8 O 0.386494 9 O 0.386494 10 C -0.898000 11 C -0.898002 12 C -0.683010 13 C -0.405884 14 C -0.405885 15 C -0.683002 16 H 0.340582 17 H 0.603498 18 H 0.509119 19 H 0.628161 20 H 0.628161 21 H 0.509117 22 H 0.603499 23 H 0.340586 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.354276 2 O -0.183951 3 C -0.354275 4 C -0.034714 5 C -0.034713 8 O 0.386494 9 O 0.386494 10 C 0.046081 11 C 0.046082 12 C -0.173891 13 C 0.222277 14 C 0.222277 15 C -0.173885 Electronic spatial extent (au): = 1897.9468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3052 Y= 0.0000 Z= -1.6310 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4281 YY= -81.7944 ZZ= -68.4206 XY= 0.0001 XZ= 1.7987 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2138 YY= -4.5800 ZZ= 8.7938 XY= 0.0001 XZ= 1.7987 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6011 YYY= 0.0000 ZZZ= 0.8654 XYY= 26.9275 XXY= 0.0000 XXZ= -10.7806 XZZ= -0.2095 YZZ= 0.0000 YYZ= -4.0828 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9083 YYYY= -844.9271 ZZZZ= -410.9033 XXXY= 0.0002 XXXZ= -8.2061 YYYX= 0.0005 YYYZ= 0.0001 ZZZX= -4.2243 ZZZY= 0.0001 XXYY= -374.7291 XXZZ= -253.6028 YYZZ= -189.1904 XXYZ= 0.0000 YYXZ= -0.9411 ZZXY= 0.0001 N-N= 8.141683153721D+02 E-N=-3.055689703884D+03 KE= 6.071047443142D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 224.822 -0.001 242.576 -7.546 0.001 134.570 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 -0.000007480 -0.000011733 0.000004478 2 8 0.000015418 -0.000000125 -0.000007807 3 6 -0.000009105 0.000010735 0.000003701 4 6 0.000008935 0.000008221 -0.000000561 5 6 0.000007578 -0.000008138 -0.000000605 6 1 0.000006191 0.000004632 -0.000002591 7 1 0.000005796 -0.000004773 -0.000002025 8 8 -0.000001185 -0.000004689 0.000009645 9 8 -0.000001881 0.000005862 0.000009275 10 6 0.000000453 -0.000000886 -0.000000033 11 6 0.000000141 0.000000566 0.000000145 12 6 -0.000007219 -0.000000634 0.000003290 13 6 -0.000002463 -0.000007418 -0.000006332 14 6 -0.000003302 0.000007244 -0.000006000 15 6 -0.000006197 0.000001592 0.000003705 16 1 -0.000004398 0.000003743 -0.000003239 17 1 -0.000002014 0.000000996 0.000000633 18 1 0.000005354 0.000000935 -0.000000891 19 1 -0.000001808 0.000001472 -0.000000667 20 1 -0.000001824 -0.000001382 -0.000000816 21 1 0.000005120 -0.000001685 -0.000000906 22 1 -0.000002234 -0.000000982 0.000000692 23 1 -0.000003877 -0.000003553 -0.000003092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015418 RMS 0.000005175 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007795 RMS 0.000002896 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 --- -0.02457 0.00152 0.00274 0.00493 0.01036 Eigenvalues --- 0.01330 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02284 0.02597 0.02790 0.03146 Eigenvalues --- 0.03371 0.03924 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05816 Eigenvalues --- 0.06218 0.07299 0.07360 0.08268 0.08858 Eigenvalues --- 0.09445 0.10768 0.11293 0.11882 0.11937 Eigenvalues --- 0.13453 0.14327 0.17468 0.19094 0.23429 Eigenvalues --- 0.24004 0.25083 0.25556 0.26361 0.27710 Eigenvalues --- 0.28980 0.32630 0.33004 0.33404 0.34284 Eigenvalues --- 0.34288 0.34508 0.35676 0.35821 0.35945 Eigenvalues --- 0.35995 0.37651 0.37710 0.40605 0.41701 Eigenvalues --- 0.44486 0.90755 0.91720 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D18 D73 1 0.56493 0.56492 0.14568 -0.14568 0.13616 D82 D63 D54 D74 D85 1 -0.13616 -0.12923 0.12923 0.12453 -0.12453 RFO step: Lambda0=1.247613091D-09 Lambda=-3.17651070D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011599 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64594 0.00000 0.00000 0.00000 0.00000 2.64595 R2 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R3 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R4 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R5 2.79571 0.00000 0.00000 0.00000 0.00000 2.79571 R6 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R7 2.64162 0.00001 0.00000 0.00003 0.00003 2.64165 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 4.32854 0.00001 0.00000 0.00001 0.00001 4.32855 R10 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R11 4.32859 0.00001 0.00000 -0.00004 -0.00004 4.32855 R12 2.94493 0.00000 0.00000 -0.00001 -0.00001 2.94492 R13 2.86204 0.00000 0.00000 0.00000 0.00000 2.86205 R14 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06646 R15 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R16 2.86204 0.00000 0.00000 0.00000 0.00000 2.86205 R17 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R18 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R19 2.62935 0.00001 0.00000 0.00003 0.00003 2.62938 R20 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R21 2.65215 0.00000 0.00000 -0.00002 -0.00002 2.65213 R22 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R23 2.62935 0.00001 0.00000 0.00003 0.00003 2.62938 R24 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R25 2.05500 0.00000 0.00000 0.00001 0.00001 2.05500 A1 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A2 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 A3 2.27661 0.00001 0.00000 0.00003 0.00003 2.27664 A4 1.89914 0.00000 0.00000 0.00005 0.00005 1.89919 A5 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A6 2.12044 -0.00001 0.00000 -0.00003 -0.00003 2.12041 A7 2.27661 0.00001 0.00000 0.00004 0.00004 2.27664 A8 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A9 2.08127 0.00000 0.00000 0.00002 0.00002 2.08129 A10 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A11 2.20589 0.00000 0.00000 -0.00006 -0.00006 2.20583 A12 1.86688 0.00000 0.00000 -0.00001 -0.00001 1.86687 A13 1.58848 0.00000 0.00000 0.00008 0.00008 1.58856 A14 1.87252 0.00000 0.00000 0.00001 0.00001 1.87252 A15 2.08127 0.00000 0.00000 0.00002 0.00002 2.08129 A16 1.73304 0.00000 0.00000 -0.00001 -0.00001 1.73302 A17 2.20590 0.00000 0.00000 -0.00007 -0.00007 2.20583 A18 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A19 1.58846 0.00000 0.00000 0.00009 0.00009 1.58856 A20 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A21 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A22 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A23 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93408 A24 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A25 1.83987 0.00000 0.00000 0.00001 0.00001 1.83987 A26 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A27 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A28 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A29 1.85771 0.00000 0.00000 0.00003 0.00003 1.85773 A30 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93408 A31 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A32 1.73077 -0.00001 0.00000 -0.00005 -0.00005 1.73072 A33 1.65427 0.00001 0.00000 0.00010 0.00010 1.65437 A34 1.71676 0.00000 0.00000 -0.00007 -0.00007 1.71670 A35 2.08271 0.00000 0.00000 -0.00001 -0.00001 2.08270 A36 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A37 2.08814 0.00000 0.00000 0.00003 0.00003 2.08817 A38 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A39 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A40 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A41 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A42 2.08823 0.00000 0.00000 0.00002 0.00002 2.08825 A43 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A44 1.73075 -0.00001 0.00000 -0.00004 -0.00004 1.73072 A45 1.65426 0.00001 0.00000 0.00011 0.00011 1.65437 A46 1.71676 0.00000 0.00000 -0.00006 -0.00006 1.71670 A47 2.08272 0.00000 0.00000 -0.00002 -0.00002 2.08270 A48 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A49 2.08814 0.00000 0.00000 0.00003 0.00003 2.08817 D1 -0.12274 0.00001 0.00000 0.00041 0.00041 -0.12233 D2 3.03807 0.00000 0.00000 0.00045 0.00045 3.03852 D3 0.07470 0.00000 0.00000 -0.00025 -0.00025 0.07445 D4 2.73499 0.00000 0.00000 -0.00035 -0.00035 2.73464 D5 -1.86499 0.00000 0.00000 -0.00024 -0.00024 -1.86523 D6 -3.08843 0.00000 0.00000 -0.00029 -0.00029 -3.08872 D7 -0.42813 0.00000 0.00000 -0.00039 -0.00039 -0.42852 D8 1.25507 0.00000 0.00000 -0.00028 -0.00028 1.25479 D9 0.12274 -0.00001 0.00000 -0.00042 -0.00042 0.12233 D10 -3.03807 0.00000 0.00000 -0.00045 -0.00045 -3.03852 D11 -0.07471 0.00000 0.00000 0.00026 0.00026 -0.07445 D12 -2.73497 0.00000 0.00000 0.00033 0.00033 -2.73464 D13 1.86499 0.00000 0.00000 0.00024 0.00024 1.86523 D14 3.08842 0.00000 0.00000 0.00030 0.00030 3.08872 D15 0.42816 0.00000 0.00000 0.00036 0.00036 0.42852 D16 -1.25507 0.00000 0.00000 0.00028 0.00028 -1.25479 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -2.61597 0.00000 0.00000 0.00007 0.00007 -2.61590 D19 1.84607 0.00000 0.00000 -0.00002 -0.00002 1.84605 D20 2.61594 0.00000 0.00000 -0.00004 -0.00004 2.61590 D21 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D22 -1.82118 0.00000 0.00000 -0.00006 -0.00006 -1.82124 D23 -1.84607 0.00000 0.00000 0.00002 0.00002 -1.84605 D24 1.82115 0.00000 0.00000 0.00009 0.00009 1.82124 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.85183 0.00000 0.00000 0.00003 0.00003 -0.85180 D27 -2.95946 0.00000 0.00000 0.00003 0.00003 -2.95943 D28 1.21317 0.00000 0.00000 -0.00002 -0.00002 1.21315 D29 1.09232 0.00000 0.00000 0.00003 0.00003 1.09235 D30 -1.01530 0.00000 0.00000 0.00003 0.00003 -1.01528 D31 -3.12586 0.00000 0.00000 -0.00002 -0.00002 -3.12588 D32 -2.94399 0.00000 0.00000 -0.00001 -0.00001 -2.94400 D33 1.23157 0.00000 0.00000 -0.00001 -0.00001 1.23156 D34 -0.87899 0.00000 0.00000 -0.00006 -0.00006 -0.87904 D35 0.85184 0.00000 0.00000 -0.00003 -0.00003 0.85180 D36 2.95946 0.00000 0.00000 -0.00003 -0.00003 2.95943 D37 -1.21316 0.00000 0.00000 0.00001 0.00001 -1.21315 D38 -1.09232 0.00000 0.00000 -0.00003 -0.00003 -1.09235 D39 1.01531 0.00000 0.00000 -0.00003 -0.00003 1.01528 D40 3.12587 0.00000 0.00000 0.00001 0.00001 3.12588 D41 2.94400 0.00000 0.00000 0.00000 0.00000 2.94400 D42 -1.23156 0.00000 0.00000 0.00000 0.00000 -1.23156 D43 0.87900 0.00000 0.00000 0.00005 0.00005 0.87905 D44 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D45 2.06240 0.00000 0.00000 0.00006 0.00006 2.06246 D46 -2.19266 0.00000 0.00000 0.00006 0.00006 -2.19260 D47 2.19263 0.00000 0.00000 -0.00003 -0.00003 2.19260 D48 -2.02814 0.00000 0.00000 0.00001 0.00001 -2.02813 D49 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D50 -2.06244 0.00000 0.00000 -0.00002 -0.00002 -2.06246 D51 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D52 2.02810 0.00000 0.00000 0.00003 0.00003 2.02813 D53 1.17159 0.00000 0.00000 0.00003 0.00003 1.17162 D54 -0.58784 0.00000 0.00000 -0.00008 -0.00008 -0.58792 D55 2.98800 0.00000 0.00000 -0.00007 -0.00007 2.98793 D56 -1.02922 0.00001 0.00000 0.00008 0.00008 -1.02914 D57 -2.78865 0.00000 0.00000 -0.00003 -0.00003 -2.78868 D58 0.78719 0.00000 0.00000 -0.00002 -0.00002 0.78717 D59 -3.02104 0.00000 0.00000 0.00007 0.00007 -3.02097 D60 1.50272 0.00000 0.00000 -0.00004 -0.00004 1.50268 D61 -1.20463 0.00000 0.00000 -0.00003 -0.00003 -1.20466 D62 -1.17158 0.00000 0.00000 -0.00004 -0.00004 -1.17162 D63 0.58787 0.00000 0.00000 0.00005 0.00005 0.58792 D64 -2.98800 0.00000 0.00000 0.00007 0.00007 -2.98793 D65 3.02105 0.00000 0.00000 -0.00008 -0.00008 3.02097 D66 -1.50269 0.00000 0.00000 0.00001 0.00001 -1.50268 D67 1.20463 0.00000 0.00000 0.00003 0.00003 1.20466 D68 1.02923 -0.00001 0.00000 -0.00009 -0.00009 1.02914 D69 2.78868 0.00000 0.00000 0.00000 0.00000 2.78868 D70 -0.78719 0.00000 0.00000 0.00002 0.00002 -0.78717 D71 1.18210 0.00000 0.00000 -0.00006 -0.00006 1.18205 D72 -1.70696 0.00000 0.00000 -0.00016 -0.00016 -1.70712 D73 -0.62114 0.00000 0.00000 -0.00006 -0.00006 -0.62120 D74 2.77298 0.00000 0.00000 -0.00016 -0.00016 2.77282 D75 2.97015 0.00000 0.00000 -0.00006 -0.00006 2.97008 D76 0.08108 0.00000 0.00000 -0.00016 -0.00016 0.08092 D77 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D78 -2.89044 0.00000 0.00000 -0.00010 -0.00010 -2.89053 D79 2.89044 0.00000 0.00000 0.00009 0.00009 2.89053 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -1.18210 0.00000 0.00000 0.00005 0.00005 -1.18205 D82 0.62112 0.00000 0.00000 0.00007 0.00007 0.62120 D83 -2.97013 0.00000 0.00000 0.00005 0.00005 -2.97008 D84 1.70697 0.00000 0.00000 0.00014 0.00014 1.70712 D85 -2.77299 0.00000 0.00000 0.00017 0.00017 -2.77282 D86 -0.08106 0.00000 0.00000 0.00014 0.00014 -0.08092 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000589 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.525875D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4002 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4794 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2021 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4002 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2021 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3979 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,12) 2.2906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R11 R(5,15) 2.2906 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5584 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5145 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0935 -DE/DX = 0.0 ! ! R15 R(10,22) 1.0979 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5145 -DE/DX = 0.0 ! ! R17 R(11,17) 1.0979 -DE/DX = 0.0 ! ! R18 R(11,23) 1.0935 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3914 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0875 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4035 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0877 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3914 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0877 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.0564 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.4921 -DE/DX = 0.0 ! ! A3 A(5,1,9) 130.4402 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.8127 -DE/DX = 0.0 ! ! A5 A(2,3,4) 108.0565 -DE/DX = 0.0 ! ! A6 A(2,3,8) 121.4924 -DE/DX = 0.0 ! ! A7 A(4,3,8) 130.4399 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.287 -DE/DX = 0.0 ! ! A9 A(3,4,7) 119.2478 -DE/DX = 0.0 ! ! A10 A(3,4,12) 99.2961 -DE/DX = 0.0 ! ! A11 A(5,4,7) 126.3884 -DE/DX = 0.0 ! ! A12 A(5,4,12) 106.9646 -DE/DX = 0.0 ! ! A13 A(7,4,12) 91.0131 -DE/DX = 0.0 ! ! A14 A(1,5,4) 107.2874 -DE/DX = 0.0 ! ! A15 A(1,5,6) 119.2482 -DE/DX = 0.0 ! ! A16 A(1,5,15) 99.2957 -DE/DX = 0.0 ! ! A17 A(4,5,6) 126.3887 -DE/DX = 0.0 ! ! A18 A(4,5,15) 106.9639 -DE/DX = 0.0 ! ! A19 A(6,5,15) 91.0122 -DE/DX = 0.0 ! ! A20 A(11,10,15) 112.8483 -DE/DX = 0.0 ! ! A21 A(11,10,16) 111.685 -DE/DX = 0.0 ! ! A22 A(11,10,22) 109.2149 -DE/DX = 0.0 ! ! A23 A(15,10,16) 110.8156 -DE/DX = 0.0 ! ! A24 A(15,10,22) 106.4388 -DE/DX = 0.0 ! ! A25 A(16,10,22) 105.4166 -DE/DX = 0.0 ! ! A26 A(10,11,12) 112.8483 -DE/DX = 0.0 ! ! A27 A(10,11,17) 109.2149 -DE/DX = 0.0 ! ! A28 A(10,11,23) 111.6849 -DE/DX = 0.0 ! ! A29 A(12,11,17) 106.4387 -DE/DX = 0.0 ! ! A30 A(12,11,23) 110.8157 -DE/DX = 0.0 ! ! A31 A(17,11,23) 105.4167 -DE/DX = 0.0 ! ! A32 A(4,12,11) 99.1657 -DE/DX = 0.0 ! ! A33 A(4,12,13) 94.7827 -DE/DX = 0.0 ! ! A34 A(4,12,18) 98.3632 -DE/DX = 0.0 ! ! A35 A(11,12,13) 119.3304 -DE/DX = 0.0 ! ! A36 A(11,12,18) 116.112 -DE/DX = 0.0 ! ! A37 A(13,12,18) 119.6414 -DE/DX = 0.0 ! ! A38 A(12,13,14) 118.5765 -DE/DX = 0.0 ! ! A39 A(12,13,19) 120.1768 -DE/DX = 0.0 ! ! A40 A(14,13,19) 119.6464 -DE/DX = 0.0 ! ! A41 A(13,14,15) 118.5766 -DE/DX = 0.0 ! ! A42 A(13,14,20) 119.6465 -DE/DX = 0.0 ! ! A43 A(15,14,20) 120.1767 -DE/DX = 0.0 ! ! A44 A(5,15,10) 99.1649 -DE/DX = 0.0 ! ! A45 A(5,15,14) 94.7821 -DE/DX = 0.0 ! ! A46 A(5,15,21) 98.363 -DE/DX = 0.0 ! ! A47 A(10,15,14) 119.3308 -DE/DX = 0.0 ! ! A48 A(10,15,21) 116.112 -DE/DX = 0.0 ! ! A49 A(14,15,21) 119.6416 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -7.0326 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 174.0685 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 4.2798 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 156.7033 -DE/DX = 0.0 ! ! D5 D(2,1,5,15) -106.856 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -176.9538 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) -24.5303 -DE/DX = 0.0 ! ! D8 D(9,1,5,15) 71.9104 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 7.0328 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -174.0684 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -4.2804 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) -156.702 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) 106.8562 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 176.9534 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 24.5318 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) -71.91 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0003 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) -149.8839 -DE/DX = 0.0 ! ! D19 D(3,4,5,15) 105.772 -DE/DX = 0.0 ! ! D20 D(7,4,5,1) 149.8824 -DE/DX = 0.0 ! ! D21 D(7,4,5,6) -0.0017 -DE/DX = 0.0 ! ! D22 D(7,4,5,15) -104.3459 -DE/DX = 0.0 ! ! D23 D(12,4,5,1) -105.7718 -DE/DX = 0.0 ! ! D24 D(12,4,5,6) 104.344 -DE/DX = 0.0 ! ! D25 D(12,4,5,15) -0.0002 -DE/DX = 0.0 ! ! D26 D(3,4,12,11) -48.8063 -DE/DX = 0.0 ! ! D27 D(3,4,12,13) -169.5644 -DE/DX = 0.0 ! ! D28 D(3,4,12,18) 69.5095 -DE/DX = 0.0 ! ! D29 D(5,4,12,11) 62.5856 -DE/DX = 0.0 ! ! D30 D(5,4,12,13) -58.1725 -DE/DX = 0.0 ! ! D31 D(5,4,12,18) -179.0986 -DE/DX = 0.0 ! ! D32 D(7,4,12,11) -168.6782 -DE/DX = 0.0 ! ! D33 D(7,4,12,13) 70.5637 -DE/DX = 0.0 ! ! D34 D(7,4,12,18) -50.3624 -DE/DX = 0.0 ! ! D35 D(1,5,15,10) 48.8066 -DE/DX = 0.0 ! ! D36 D(1,5,15,14) 169.5648 -DE/DX = 0.0 ! ! D37 D(1,5,15,21) -69.5091 -DE/DX = 0.0 ! ! D38 D(4,5,15,10) -62.5854 -DE/DX = 0.0 ! ! D39 D(4,5,15,14) 58.1728 -DE/DX = 0.0 ! ! D40 D(4,5,15,21) 179.099 -DE/DX = 0.0 ! ! D41 D(6,5,15,10) 168.6786 -DE/DX = 0.0 ! ! D42 D(6,5,15,14) -70.5632 -DE/DX = 0.0 ! ! D43 D(6,5,15,21) 50.3629 -DE/DX = 0.0 ! ! D44 D(15,10,11,12) -0.001 -DE/DX = 0.0 ! ! D45 D(15,10,11,17) 118.1668 -DE/DX = 0.0 ! ! D46 D(15,10,11,23) -125.6303 -DE/DX = 0.0 ! ! D47 D(16,10,11,12) 125.6282 -DE/DX = 0.0 ! ! D48 D(16,10,11,17) -116.204 -DE/DX = 0.0 ! ! D49 D(16,10,11,23) -0.0011 -DE/DX = 0.0 ! ! D50 D(22,10,11,12) -118.169 -DE/DX = 0.0 ! ! D51 D(22,10,11,17) -0.0012 -DE/DX = 0.0 ! ! D52 D(22,10,11,23) 116.2017 -DE/DX = 0.0 ! ! D53 D(11,10,15,5) 67.127 -DE/DX = 0.0 ! ! D54 D(11,10,15,14) -33.6807 -DE/DX = 0.0 ! ! D55 D(11,10,15,21) 171.1996 -DE/DX = 0.0 ! ! D56 D(16,10,15,5) -58.9699 -DE/DX = 0.0 ! ! D57 D(16,10,15,14) -159.7776 -DE/DX = 0.0 ! ! D58 D(16,10,15,21) 45.1027 -DE/DX = 0.0 ! ! D59 D(22,10,15,5) -173.0926 -DE/DX = 0.0 ! ! D60 D(22,10,15,14) 86.0997 -DE/DX = 0.0 ! ! D61 D(22,10,15,21) -69.02 -DE/DX = 0.0 ! ! D62 D(10,11,12,4) -67.1264 -DE/DX = 0.0 ! ! D63 D(10,11,12,13) 33.6825 -DE/DX = 0.0 ! ! D64 D(10,11,12,18) -171.1995 -DE/DX = 0.0 ! ! D65 D(17,11,12,4) 173.0934 -DE/DX = 0.0 ! ! D66 D(17,11,12,13) -86.0978 -DE/DX = 0.0 ! ! D67 D(17,11,12,18) 69.0202 -DE/DX = 0.0 ! ! D68 D(23,11,12,4) 58.9705 -DE/DX = 0.0 ! ! D69 D(23,11,12,13) 159.7794 -DE/DX = 0.0 ! ! D70 D(23,11,12,18) -45.1026 -DE/DX = 0.0 ! ! D71 D(4,12,13,14) 67.7296 -DE/DX = 0.0 ! ! D72 D(4,12,13,19) -97.8017 -DE/DX = 0.0 ! ! D73 D(11,12,13,14) -35.5888 -DE/DX = 0.0 ! ! D74 D(11,12,13,19) 158.8799 -DE/DX = 0.0 ! ! D75 D(18,12,13,14) 170.1769 -DE/DX = 0.0 ! ! D76 D(18,12,13,19) 4.6456 -DE/DX = 0.0 ! ! D77 D(12,13,14,15) 0.0003 -DE/DX = 0.0 ! ! D78 D(12,13,14,20) -165.6099 -DE/DX = 0.0 ! ! D79 D(19,13,14,15) 165.6101 -DE/DX = 0.0 ! ! D80 D(19,13,14,20) -0.0001 -DE/DX = 0.0 ! ! D81 D(13,14,15,5) -67.7294 -DE/DX = 0.0 ! ! D82 D(13,14,15,10) 35.5878 -DE/DX = 0.0 ! ! D83 D(13,14,15,21) -170.1761 -DE/DX = 0.0 ! ! D84 D(20,14,15,5) 97.8024 -DE/DX = 0.0 ! ! D85 D(20,14,15,10) -158.8804 -DE/DX = 0.0 ! ! D86 D(20,14,15,21) -4.6444 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486329 -1.138573 -0.193810 2 8 0 2.035768 -0.000003 0.408068 3 6 0 1.486333 1.138568 -0.193805 4 6 0 0.413874 0.698944 -1.113184 5 6 0 0.413878 -0.698943 -1.113188 6 1 0 0.126800 -1.339733 -1.933940 7 1 0 0.126816 1.339733 -1.933945 8 8 0 1.877124 2.242655 0.077161 9 8 0 1.877120 -2.242661 0.077156 10 6 0 -1.034950 -0.779190 1.444190 11 6 0 -1.034954 0.779201 1.444184 12 6 0 -1.410488 1.367276 0.099960 13 6 0 -2.332865 0.701729 -0.701440 14 6 0 -2.332870 -0.701728 -0.701433 15 6 0 -1.410505 -1.367276 0.099977 16 1 0 -0.080207 -1.183250 1.792058 17 1 0 -1.783545 1.140543 2.161464 18 1 0 -1.284465 2.442378 -0.004166 19 1 0 -2.869980 1.239753 -1.479338 20 1 0 -2.869990 -1.239757 -1.479324 21 1 0 -1.284480 -2.442377 -0.004145 22 1 0 -1.783524 -1.140531 2.161488 23 1 0 -0.080220 1.183267 1.792067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400172 0.000000 3 C 2.277141 1.400169 0.000000 4 C 2.317731 2.330939 1.479424 0.000000 5 C 1.479419 2.330936 2.317730 1.397887 0.000000 6 H 2.217394 3.305153 3.319394 2.216361 1.080120 7 H 3.319389 3.305150 2.217395 1.080121 2.216359 8 O 3.414506 2.272484 1.202143 2.437430 3.494427 9 O 1.202144 2.272485 3.414505 3.494430 2.437429 10 C 3.028044 3.333165 3.566187 3.290005 2.940361 11 C 3.566195 3.333171 3.028042 2.940353 3.290011 12 C 3.841501 3.720358 2.920647 2.290564 3.011528 13 C 4.269736 4.561621 3.877473 2.777430 3.110629 14 C 3.877473 4.561623 4.269741 3.110631 2.777440 15 C 2.920661 3.720370 3.841514 3.011542 2.290592 16 H 2.529763 2.791568 3.433444 3.496742 2.986491 17 H 4.629661 4.354583 4.029814 3.968246 4.351520 18 H 4.531719 4.142355 3.068095 2.674666 3.739278 19 H 5.127031 5.400524 4.543159 3.348170 3.830970 20 H 4.543160 5.400528 5.127040 3.830977 3.348182 21 H 3.068104 4.142361 4.531726 3.739288 2.674688 22 H 4.029810 4.354570 4.629650 4.351517 3.968259 23 H 3.433471 2.791592 2.529777 2.986500 3.496763 6 7 8 9 10 6 H 0.000000 7 H 2.679466 0.000000 8 O 4.465609 2.814852 0.000000 9 O 2.814855 4.465606 4.485316 0.000000 10 C 3.616025 4.153472 4.413671 3.534216 0.000000 11 C 4.153465 3.616028 3.534211 4.413682 1.558391 12 C 3.718589 2.549673 3.402235 4.882677 2.560332 13 C 3.425869 2.824208 4.550240 5.196116 2.912290 14 C 2.824199 3.425887 5.196119 4.550241 2.508843 15 C 2.549683 3.718614 4.882686 3.402249 1.514528 16 H 3.735023 4.504598 4.302190 2.809692 1.093531 17 H 5.154951 4.523442 4.354247 5.402858 2.181800 18 H 4.474378 2.632791 3.168935 5.652594 3.540973 19 H 3.980088 3.032730 5.095439 6.089732 3.998810 20 H 3.032725 3.980112 6.089740 5.095439 3.482302 21 H 2.632802 4.474398 5.652599 3.168945 2.219489 22 H 4.523444 5.154967 5.402843 4.354244 1.097928 23 H 4.504610 3.735038 2.809698 4.302218 2.209924 11 12 13 14 15 11 C 0.000000 12 C 1.514528 0.000000 13 C 2.508840 1.391393 0.000000 14 C 2.912286 2.402873 1.403457 0.000000 15 C 2.560331 2.734552 2.402873 1.391391 0.000000 16 H 2.209926 3.337368 3.852940 3.394680 2.160254 17 H 1.097929 2.107220 2.947970 3.448463 3.267728 18 H 2.219489 1.087460 2.148300 3.386848 3.813161 19 H 3.482299 2.154196 1.087698 2.159392 3.379483 20 H 3.998806 3.379483 2.159392 1.087698 2.154193 21 H 3.540972 3.813158 3.386847 2.148300 1.087458 22 H 2.181800 3.267744 3.448486 2.947990 2.107222 23 H 1.093530 2.160254 3.394682 3.852944 3.337379 16 17 18 19 20 16 H 0.000000 17 H 2.904795 0.000000 18 H 4.221592 2.575618 0.000000 19 H 4.935160 3.800740 2.477155 0.000000 20 H 4.299770 4.483473 4.271779 2.479510 0.000000 21 H 2.502403 4.216188 4.884755 4.271778 2.477154 22 H 1.743443 2.281074 4.216201 4.483498 3.800759 23 H 2.366517 1.743444 2.502403 4.299772 4.935166 21 22 23 21 H 0.000000 22 H 2.575619 0.000000 23 H 4.221601 2.904781 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486329 1.138573 -0.193810 2 8 0 -2.035768 0.000003 0.408068 3 6 0 -1.486333 -1.138568 -0.193805 4 6 0 -0.413874 -0.698944 -1.113184 5 6 0 -0.413878 0.698943 -1.113188 6 1 0 -0.126800 1.339733 -1.933940 7 1 0 -0.126816 -1.339733 -1.933945 8 8 0 -1.877124 -2.242655 0.077161 9 8 0 -1.877121 2.242661 0.077156 10 6 0 1.034950 0.779190 1.444190 11 6 0 1.034954 -0.779201 1.444184 12 6 0 1.410488 -1.367276 0.099960 13 6 0 2.332865 -0.701728 -0.701440 14 6 0 2.332870 0.701729 -0.701433 15 6 0 1.410505 1.367276 0.099977 16 1 0 0.080207 1.183250 1.792058 17 1 0 1.783545 -1.140543 2.161464 18 1 0 1.284466 -2.442378 -0.004166 19 1 0 2.869980 -1.239752 -1.479338 20 1 0 2.869990 1.239758 -1.479324 21 1 0 1.284479 2.442377 -0.004145 22 1 0 1.783524 1.140531 2.161488 23 1 0 0.080220 -1.183267 1.792067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958685 0.8576445 0.6606261 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RB3LYP|6-31G(d)|C10H10O3|IR511|04-D ec-2013|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity||Title Card Required||0,1|C,1.486329,-1.138573,-0.19381|O,2.03576 8,-0.000003,0.408068|C,1.486333,1.138568,-0.193805|C,0.413874,0.698944 ,-1.113184|C,0.413878,-0.698943,-1.113188|H,0.1268,-1.339733,-1.93394| H,0.126816,1.339733,-1.933945|O,1.877124,2.242655,0.077161|O,1.87712,- 2.242661,0.077156|C,-1.03495,-0.77919,1.44419|C,-1.034954,0.779201,1.4 44184|C,-1.410488,1.367276,0.09996|C,-2.332865,0.701729,-0.70144|C,-2. 33287,-0.701728,-0.701433|C,-1.410505,-1.367276,0.099977|H,-0.080207,- 1.18325,1.792058|H,-1.783545,1.140543,2.161464|H,-1.284465,2.442378,-0 .004166|H,-2.86998,1.239753,-1.479338|H,-2.86999,-1.239757,-1.479324|H ,-1.28448,-2.442377,-0.004145|H,-1.783524,-1.140531,2.161488|H,-0.0802 2,1.183267,1.792067||Version=EM64W-G09RevD.01|State=1-A|HF=-612.679311 |RMSD=2.738e-009|RMSF=5.175e-006|Dipole=-2.0872281,0.0000062,-0.641677 |Polar=0.,0.,0.,0.,0.,0.|Quadrupole=-3.1328325,-3.4051414,6.5379739,0. 000046,-1.337282,-0.0000319|PG=C01 [X(C10H10O3)]||@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 9 minutes 23.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 15:06:22 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS exo\TS exo_final_B3LYP_freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.486329,-1.138573,-0.19381 O,0,2.035768,-0.000003,0.408068 C,0,1.486333,1.138568,-0.193805 C,0,0.413874,0.698944,-1.113184 C,0,0.413878,-0.698943,-1.113188 H,0,0.1268,-1.339733,-1.93394 H,0,0.126816,1.339733,-1.933945 O,0,1.877124,2.242655,0.077161 O,0,1.87712,-2.242661,0.077156 C,0,-1.03495,-0.77919,1.44419 C,0,-1.034954,0.779201,1.444184 C,0,-1.410488,1.367276,0.09996 C,0,-2.332865,0.701729,-0.70144 C,0,-2.33287,-0.701728,-0.701433 C,0,-1.410505,-1.367276,0.099977 H,0,-0.080207,-1.18325,1.792058 H,0,-1.783545,1.140543,2.161464 H,0,-1.284465,2.442378,-0.004166 H,0,-2.86998,1.239753,-1.479338 H,0,-2.86999,-1.239757,-1.479324 H,0,-1.28448,-2.442377,-0.004145 H,0,-1.783524,-1.140531,2.161488 H,0,-0.08022,1.183267,1.792067 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4002 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4794 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2021 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4002 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2021 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3979 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.2906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0801 calculate D2E/DX2 analytically ! ! R11 R(5,15) 2.2906 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5584 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5145 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0935 calculate D2E/DX2 analytically ! ! R15 R(10,22) 1.0979 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.5145 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(11,23) 1.0935 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3914 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0875 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.4035 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0877 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3914 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.0877 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.0564 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.4921 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 130.4402 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.8127 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 108.0565 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 121.4924 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 130.4399 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 107.287 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 119.2478 calculate D2E/DX2 analytically ! ! A10 A(3,4,12) 99.2961 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 126.3884 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 106.9646 calculate D2E/DX2 analytically ! ! A13 A(7,4,12) 91.0131 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 107.2874 calculate D2E/DX2 analytically ! ! A15 A(1,5,6) 119.2482 calculate D2E/DX2 analytically ! ! A16 A(1,5,15) 99.2957 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 126.3887 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 106.9639 calculate D2E/DX2 analytically ! ! A19 A(6,5,15) 91.0122 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 112.8483 calculate D2E/DX2 analytically ! ! A21 A(11,10,16) 111.685 calculate D2E/DX2 analytically ! ! A22 A(11,10,22) 109.2149 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 110.8156 calculate D2E/DX2 analytically ! ! A24 A(15,10,22) 106.4388 calculate D2E/DX2 analytically ! ! A25 A(16,10,22) 105.4166 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 112.8483 calculate D2E/DX2 analytically ! ! A27 A(10,11,17) 109.2149 calculate D2E/DX2 analytically ! ! A28 A(10,11,23) 111.6849 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 106.4387 calculate D2E/DX2 analytically ! ! A30 A(12,11,23) 110.8157 calculate D2E/DX2 analytically ! ! A31 A(17,11,23) 105.4167 calculate D2E/DX2 analytically ! ! A32 A(4,12,11) 99.1657 calculate D2E/DX2 analytically ! ! A33 A(4,12,13) 94.7827 calculate D2E/DX2 analytically ! ! A34 A(4,12,18) 98.3632 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 119.3304 calculate D2E/DX2 analytically ! ! A36 A(11,12,18) 116.112 calculate D2E/DX2 analytically ! ! A37 A(13,12,18) 119.6414 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 118.5765 calculate D2E/DX2 analytically ! ! A39 A(12,13,19) 120.1768 calculate D2E/DX2 analytically ! ! A40 A(14,13,19) 119.6464 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 118.5766 calculate D2E/DX2 analytically ! ! A42 A(13,14,20) 119.6465 calculate D2E/DX2 analytically ! ! A43 A(15,14,20) 120.1767 calculate D2E/DX2 analytically ! ! A44 A(5,15,10) 99.1649 calculate D2E/DX2 analytically ! ! A45 A(5,15,14) 94.7821 calculate D2E/DX2 analytically ! ! A46 A(5,15,21) 98.363 calculate D2E/DX2 analytically ! ! A47 A(10,15,14) 119.3308 calculate D2E/DX2 analytically ! ! A48 A(10,15,21) 116.112 calculate D2E/DX2 analytically ! ! A49 A(14,15,21) 119.6416 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -7.0326 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 174.0685 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 4.2798 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,6) 156.7033 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,15) -106.856 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -176.9538 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,6) -24.5303 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,15) 71.9104 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 7.0328 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -174.0684 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -4.2804 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,7) -156.702 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,12) 106.8562 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 176.9534 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,7) 24.5318 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,12) -71.91 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.0003 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) -149.8839 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,15) 105.772 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,1) 149.8824 calculate D2E/DX2 analytically ! ! D21 D(7,4,5,6) -0.0017 calculate D2E/DX2 analytically ! ! D22 D(7,4,5,15) -104.3459 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,1) -105.7718 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,6) 104.344 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,15) -0.0002 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,11) -48.8063 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,13) -169.5644 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,18) 69.5095 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,11) 62.5856 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,13) -58.1725 calculate D2E/DX2 analytically ! ! D31 D(5,4,12,18) -179.0986 calculate D2E/DX2 analytically ! ! D32 D(7,4,12,11) -168.6782 calculate D2E/DX2 analytically ! ! D33 D(7,4,12,13) 70.5637 calculate D2E/DX2 analytically ! ! D34 D(7,4,12,18) -50.3624 calculate D2E/DX2 analytically ! ! D35 D(1,5,15,10) 48.8066 calculate D2E/DX2 analytically ! ! D36 D(1,5,15,14) 169.5648 calculate D2E/DX2 analytically ! ! D37 D(1,5,15,21) -69.5091 calculate D2E/DX2 analytically ! ! D38 D(4,5,15,10) -62.5854 calculate D2E/DX2 analytically ! ! D39 D(4,5,15,14) 58.1728 calculate D2E/DX2 analytically ! ! D40 D(4,5,15,21) 179.099 calculate D2E/DX2 analytically ! ! D41 D(6,5,15,10) 168.6786 calculate D2E/DX2 analytically ! ! D42 D(6,5,15,14) -70.5632 calculate D2E/DX2 analytically ! ! D43 D(6,5,15,21) 50.3629 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,12) -0.001 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,17) 118.1668 calculate D2E/DX2 analytically ! ! D46 D(15,10,11,23) -125.6303 calculate D2E/DX2 analytically ! ! D47 D(16,10,11,12) 125.6282 calculate D2E/DX2 analytically ! ! D48 D(16,10,11,17) -116.204 calculate D2E/DX2 analytically ! ! D49 D(16,10,11,23) -0.0011 calculate D2E/DX2 analytically ! ! D50 D(22,10,11,12) -118.169 calculate D2E/DX2 analytically ! ! D51 D(22,10,11,17) -0.0012 calculate D2E/DX2 analytically ! ! D52 D(22,10,11,23) 116.2017 calculate D2E/DX2 analytically ! ! D53 D(11,10,15,5) 67.127 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,14) -33.6807 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,21) 171.1996 calculate D2E/DX2 analytically ! ! D56 D(16,10,15,5) -58.9699 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,14) -159.7776 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,21) 45.1027 calculate D2E/DX2 analytically ! ! D59 D(22,10,15,5) -173.0926 calculate D2E/DX2 analytically ! ! D60 D(22,10,15,14) 86.0997 calculate D2E/DX2 analytically ! ! D61 D(22,10,15,21) -69.02 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,4) -67.1264 calculate D2E/DX2 analytically ! ! D63 D(10,11,12,13) 33.6825 calculate D2E/DX2 analytically ! ! D64 D(10,11,12,18) -171.1995 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,4) 173.0934 calculate D2E/DX2 analytically ! ! D66 D(17,11,12,13) -86.0978 calculate D2E/DX2 analytically ! ! D67 D(17,11,12,18) 69.0202 calculate D2E/DX2 analytically ! ! D68 D(23,11,12,4) 58.9705 calculate D2E/DX2 analytically ! ! D69 D(23,11,12,13) 159.7794 calculate D2E/DX2 analytically ! ! D70 D(23,11,12,18) -45.1026 calculate D2E/DX2 analytically ! ! D71 D(4,12,13,14) 67.7296 calculate D2E/DX2 analytically ! ! D72 D(4,12,13,19) -97.8017 calculate D2E/DX2 analytically ! ! D73 D(11,12,13,14) -35.5888 calculate D2E/DX2 analytically ! ! D74 D(11,12,13,19) 158.8799 calculate D2E/DX2 analytically ! ! D75 D(18,12,13,14) 170.1769 calculate D2E/DX2 analytically ! ! D76 D(18,12,13,19) 4.6456 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,15) 0.0003 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,20) -165.6099 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,15) 165.6101 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,20) -0.0001 calculate D2E/DX2 analytically ! ! D81 D(13,14,15,5) -67.7294 calculate D2E/DX2 analytically ! ! D82 D(13,14,15,10) 35.5878 calculate D2E/DX2 analytically ! ! D83 D(13,14,15,21) -170.1761 calculate D2E/DX2 analytically ! ! D84 D(20,14,15,5) 97.8024 calculate D2E/DX2 analytically ! ! D85 D(20,14,15,10) -158.8804 calculate D2E/DX2 analytically ! ! D86 D(20,14,15,21) -4.6444 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486329 -1.138573 -0.193810 2 8 0 2.035768 -0.000003 0.408068 3 6 0 1.486333 1.138568 -0.193805 4 6 0 0.413874 0.698944 -1.113184 5 6 0 0.413878 -0.698943 -1.113188 6 1 0 0.126800 -1.339733 -1.933940 7 1 0 0.126816 1.339733 -1.933945 8 8 0 1.877124 2.242655 0.077161 9 8 0 1.877120 -2.242661 0.077156 10 6 0 -1.034950 -0.779190 1.444190 11 6 0 -1.034954 0.779201 1.444184 12 6 0 -1.410488 1.367276 0.099960 13 6 0 -2.332865 0.701729 -0.701440 14 6 0 -2.332870 -0.701728 -0.701433 15 6 0 -1.410505 -1.367276 0.099977 16 1 0 -0.080207 -1.183250 1.792058 17 1 0 -1.783545 1.140543 2.161464 18 1 0 -1.284465 2.442378 -0.004166 19 1 0 -2.869980 1.239753 -1.479338 20 1 0 -2.869990 -1.239757 -1.479324 21 1 0 -1.284480 -2.442377 -0.004145 22 1 0 -1.783524 -1.140531 2.161488 23 1 0 -0.080220 1.183267 1.792067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400172 0.000000 3 C 2.277141 1.400169 0.000000 4 C 2.317731 2.330939 1.479424 0.000000 5 C 1.479419 2.330936 2.317730 1.397887 0.000000 6 H 2.217394 3.305153 3.319394 2.216361 1.080120 7 H 3.319389 3.305150 2.217395 1.080121 2.216359 8 O 3.414506 2.272484 1.202143 2.437430 3.494427 9 O 1.202144 2.272485 3.414505 3.494430 2.437429 10 C 3.028044 3.333165 3.566187 3.290005 2.940361 11 C 3.566195 3.333171 3.028042 2.940353 3.290011 12 C 3.841501 3.720358 2.920647 2.290564 3.011528 13 C 4.269736 4.561621 3.877473 2.777430 3.110629 14 C 3.877473 4.561623 4.269741 3.110631 2.777440 15 C 2.920661 3.720370 3.841514 3.011542 2.290592 16 H 2.529763 2.791568 3.433444 3.496742 2.986491 17 H 4.629661 4.354583 4.029814 3.968246 4.351520 18 H 4.531719 4.142355 3.068095 2.674666 3.739278 19 H 5.127031 5.400524 4.543159 3.348170 3.830970 20 H 4.543160 5.400528 5.127040 3.830977 3.348182 21 H 3.068104 4.142361 4.531726 3.739288 2.674688 22 H 4.029810 4.354570 4.629650 4.351517 3.968259 23 H 3.433471 2.791592 2.529777 2.986500 3.496763 6 7 8 9 10 6 H 0.000000 7 H 2.679466 0.000000 8 O 4.465609 2.814852 0.000000 9 O 2.814855 4.465606 4.485316 0.000000 10 C 3.616025 4.153472 4.413671 3.534216 0.000000 11 C 4.153465 3.616028 3.534211 4.413682 1.558391 12 C 3.718589 2.549673 3.402235 4.882677 2.560332 13 C 3.425869 2.824208 4.550240 5.196116 2.912290 14 C 2.824199 3.425887 5.196119 4.550241 2.508843 15 C 2.549683 3.718614 4.882686 3.402249 1.514528 16 H 3.735023 4.504598 4.302190 2.809692 1.093531 17 H 5.154951 4.523442 4.354247 5.402858 2.181800 18 H 4.474378 2.632791 3.168935 5.652594 3.540973 19 H 3.980088 3.032730 5.095439 6.089732 3.998810 20 H 3.032725 3.980112 6.089740 5.095439 3.482302 21 H 2.632802 4.474398 5.652599 3.168945 2.219489 22 H 4.523444 5.154967 5.402843 4.354244 1.097928 23 H 4.504610 3.735038 2.809698 4.302218 2.209924 11 12 13 14 15 11 C 0.000000 12 C 1.514528 0.000000 13 C 2.508840 1.391393 0.000000 14 C 2.912286 2.402873 1.403457 0.000000 15 C 2.560331 2.734552 2.402873 1.391391 0.000000 16 H 2.209926 3.337368 3.852940 3.394680 2.160254 17 H 1.097929 2.107220 2.947970 3.448463 3.267728 18 H 2.219489 1.087460 2.148300 3.386848 3.813161 19 H 3.482299 2.154196 1.087698 2.159392 3.379483 20 H 3.998806 3.379483 2.159392 1.087698 2.154193 21 H 3.540972 3.813158 3.386847 2.148300 1.087458 22 H 2.181800 3.267744 3.448486 2.947990 2.107222 23 H 1.093530 2.160254 3.394682 3.852944 3.337379 16 17 18 19 20 16 H 0.000000 17 H 2.904795 0.000000 18 H 4.221592 2.575618 0.000000 19 H 4.935160 3.800740 2.477155 0.000000 20 H 4.299770 4.483473 4.271779 2.479510 0.000000 21 H 2.502403 4.216188 4.884755 4.271778 2.477154 22 H 1.743443 2.281074 4.216201 4.483498 3.800759 23 H 2.366517 1.743444 2.502403 4.299772 4.935166 21 22 23 21 H 0.000000 22 H 2.575619 0.000000 23 H 4.221601 2.904781 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486329 1.138573 -0.193810 2 8 0 -2.035768 0.000003 0.408068 3 6 0 -1.486333 -1.138568 -0.193805 4 6 0 -0.413874 -0.698944 -1.113184 5 6 0 -0.413878 0.698943 -1.113188 6 1 0 -0.126800 1.339733 -1.933940 7 1 0 -0.126816 -1.339733 -1.933945 8 8 0 -1.877124 -2.242655 0.077161 9 8 0 -1.877121 2.242661 0.077156 10 6 0 1.034950 0.779190 1.444190 11 6 0 1.034954 -0.779201 1.444184 12 6 0 1.410488 -1.367276 0.099960 13 6 0 2.332865 -0.701728 -0.701440 14 6 0 2.332870 0.701729 -0.701433 15 6 0 1.410505 1.367276 0.099977 16 1 0 0.080207 1.183250 1.792058 17 1 0 1.783545 -1.140543 2.161464 18 1 0 1.284466 -2.442378 -0.004166 19 1 0 2.869980 -1.239752 -1.479338 20 1 0 2.869990 1.239758 -1.479324 21 1 0 1.284479 2.442377 -0.004145 22 1 0 1.783524 1.140531 2.161488 23 1 0 0.080220 -1.183267 1.792067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958685 0.8576445 0.6606261 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1683153721 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS exo\TS exo_final_B3LYP_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310958 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.24D-12 4.49D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.69D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20909 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50646 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43984 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07073 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15046 0.17167 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49411 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83833 0.84026 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89330 0.91080 0.93357 Alpha virt. eigenvalues -- 0.94485 0.97566 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03239 1.07038 1.07684 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13317 1.16472 1.17526 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24046 1.27621 1.33201 1.35507 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39702 1.43768 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48135 1.50627 1.51624 1.60112 1.62365 Alpha virt. eigenvalues -- 1.68551 1.70750 1.71615 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80956 1.83287 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85173 1.87087 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95142 1.95990 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06700 2.09126 2.09854 Alpha virt. eigenvalues -- 2.14603 2.15950 2.22484 2.22933 2.25727 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29269 2.30831 2.36276 Alpha virt. eigenvalues -- 2.36522 2.40348 2.42320 2.44868 2.50038 Alpha virt. eigenvalues -- 2.52763 2.55814 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65720 2.65992 2.67465 2.69513 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82336 2.90364 2.91252 Alpha virt. eigenvalues -- 2.99701 3.02486 3.09371 3.14508 3.23547 Alpha virt. eigenvalues -- 4.04688 4.11119 4.12092 4.20148 4.28986 Alpha virt. eigenvalues -- 4.29798 4.37617 4.39942 4.48844 4.55250 Alpha virt. eigenvalues -- 4.58705 4.73808 4.97434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324124 0.209087 -0.024533 -0.029128 0.327337 -0.029702 2 O 0.209087 8.376180 0.209089 -0.098225 -0.098225 0.002657 3 C -0.024533 0.209089 4.324125 0.327332 -0.029128 0.004091 4 C -0.029128 -0.098225 0.327332 5.385468 0.356869 -0.031302 5 C 0.327337 -0.098225 -0.029128 0.356869 5.385463 0.365869 6 H -0.029702 0.002657 0.004091 -0.031302 0.365869 0.528287 7 H 0.004091 0.002657 -0.029702 0.365869 -0.031302 -0.002775 8 O -0.000008 -0.063851 0.590954 -0.074053 0.003832 -0.000034 9 O 0.590954 -0.063851 -0.000008 0.003832 -0.074053 0.000190 10 C -0.004081 0.001221 0.000600 -0.009481 -0.004648 0.000908 11 C 0.000600 0.001221 -0.004081 -0.004649 -0.009482 0.000096 12 C -0.000146 -0.001347 -0.001985 0.099025 -0.016543 0.000915 13 C 0.000411 -0.000002 0.000629 -0.010274 -0.028570 -0.000017 14 C 0.000628 -0.000002 0.000411 -0.028570 -0.010273 -0.004738 15 C -0.001984 -0.001347 -0.000146 -0.016542 0.099021 -0.010207 16 H 0.007960 -0.000003 -0.000192 0.000913 -0.008217 0.000148 17 H -0.000058 0.000040 0.000185 0.001864 0.000118 0.000005 18 H -0.000007 0.000042 -0.000329 -0.011801 0.001322 -0.000033 19 H 0.000006 0.000000 -0.000021 0.000789 -0.000162 -0.000002 20 H -0.000021 0.000000 0.000006 -0.000162 0.000789 0.000777 21 H -0.000329 0.000042 -0.000007 0.001322 -0.011800 -0.000684 22 H 0.000185 0.000040 -0.000058 0.000118 0.001864 -0.000035 23 H -0.000192 -0.000003 0.007960 -0.008216 0.000913 -0.000021 7 8 9 10 11 12 1 C 0.004091 -0.000008 0.590954 -0.004081 0.000600 -0.000146 2 O 0.002657 -0.063851 -0.063851 0.001221 0.001221 -0.001347 3 C -0.029702 0.590954 -0.000008 0.000600 -0.004081 -0.001985 4 C 0.365869 -0.074053 0.003832 -0.009481 -0.004649 0.099025 5 C -0.031302 0.003832 -0.074053 -0.004648 -0.009482 -0.016543 6 H -0.002775 -0.000034 0.000190 0.000908 0.000096 0.000915 7 H 0.528287 0.000190 -0.000034 0.000096 0.000908 -0.010208 8 O 0.000190 7.998490 -0.000030 0.000024 -0.003707 -0.000623 9 O -0.000034 -0.000030 7.998492 -0.003707 0.000024 0.000013 10 C 0.000096 0.000024 -0.003707 5.081261 0.321512 -0.033532 11 C 0.000908 -0.003707 0.000024 0.321512 5.081260 0.381304 12 C -0.010208 -0.000623 0.000013 -0.033532 0.381304 4.979784 13 C -0.004738 0.000156 0.000003 -0.029368 -0.031818 0.538863 14 C -0.000017 0.000003 0.000156 -0.031818 -0.029367 -0.039101 15 C 0.000915 0.000013 -0.000623 0.381304 -0.033532 -0.022523 16 H -0.000021 -0.000013 0.004245 0.360086 -0.026268 0.001458 17 H -0.000035 -0.000021 -0.000001 -0.032830 0.376815 -0.038409 18 H -0.000684 0.002158 0.000000 0.004806 -0.045513 0.364986 19 H 0.000777 -0.000001 0.000000 -0.000144 0.005151 -0.048888 20 H -0.000002 0.000000 -0.000001 0.005151 -0.000144 0.005577 21 H -0.000033 0.000000 0.002158 -0.045513 0.004806 0.000205 22 H 0.000005 -0.000001 -0.000021 0.376815 -0.032830 0.001986 23 H 0.000148 0.004245 -0.000013 -0.026268 0.360087 -0.031109 13 14 15 16 17 18 1 C 0.000411 0.000628 -0.001984 0.007960 -0.000058 -0.000007 2 O -0.000002 -0.000002 -0.001347 -0.000003 0.000040 0.000042 3 C 0.000629 0.000411 -0.000146 -0.000192 0.000185 -0.000329 4 C -0.010274 -0.028570 -0.016542 0.000913 0.001864 -0.011801 5 C -0.028570 -0.010273 0.099021 -0.008217 0.000118 0.001322 6 H -0.000017 -0.004738 -0.010207 0.000148 0.000005 -0.000033 7 H -0.004738 -0.000017 0.000915 -0.000021 -0.000035 -0.000684 8 O 0.000156 0.000003 0.000013 -0.000013 -0.000021 0.002158 9 O 0.000003 0.000156 -0.000623 0.004245 -0.000001 0.000000 10 C -0.029368 -0.031818 0.381304 0.360086 -0.032830 0.004806 11 C -0.031818 -0.029367 -0.033532 -0.026268 0.376815 -0.045513 12 C 0.538863 -0.039101 -0.022523 0.001458 -0.038409 0.364986 13 C 4.899075 0.514809 -0.039101 0.000809 -0.006106 -0.039222 14 C 0.514809 4.899070 0.538867 0.003525 0.001710 0.006560 15 C -0.039101 0.538867 4.979779 -0.031109 0.001985 0.000205 16 H 0.000809 0.003525 -0.031109 0.544452 0.003827 -0.000129 17 H -0.006106 0.001710 0.001985 0.003827 0.572292 -0.000810 18 H -0.039222 0.006560 0.000205 -0.000129 -0.000810 0.562649 19 H 0.370493 -0.047984 0.005577 0.000013 -0.000045 -0.006821 20 H -0.047984 0.370493 -0.048888 -0.000168 -0.000004 -0.000125 21 H 0.006560 -0.039222 0.364986 -0.000899 -0.000103 -0.000003 22 H 0.001709 -0.006105 -0.038408 -0.035938 -0.012212 -0.000103 23 H 0.003525 0.000809 0.001458 -0.008526 -0.035938 -0.000899 19 20 21 22 23 1 C 0.000006 -0.000021 -0.000329 0.000185 -0.000192 2 O 0.000000 0.000000 0.000042 0.000040 -0.000003 3 C -0.000021 0.000006 -0.000007 -0.000058 0.007960 4 C 0.000789 -0.000162 0.001322 0.000118 -0.008216 5 C -0.000162 0.000789 -0.011800 0.001864 0.000913 6 H -0.000002 0.000777 -0.000684 -0.000035 -0.000021 7 H 0.000777 -0.000002 -0.000033 0.000005 0.000148 8 O -0.000001 0.000000 0.000000 -0.000001 0.004245 9 O 0.000000 -0.000001 0.002158 -0.000021 -0.000013 10 C -0.000144 0.005151 -0.045513 0.376815 -0.026268 11 C 0.005151 -0.000144 0.004806 -0.032830 0.360087 12 C -0.048888 0.005577 0.000205 0.001986 -0.031109 13 C 0.370493 -0.047984 0.006560 0.001709 0.003525 14 C -0.047984 0.370493 -0.039222 -0.006105 0.000809 15 C 0.005577 -0.048888 0.364986 -0.038408 0.001458 16 H 0.000013 -0.000168 -0.000899 -0.035938 -0.008526 17 H -0.000045 -0.000004 -0.000103 -0.012212 -0.035938 18 H -0.006821 -0.000125 -0.000003 -0.000103 -0.000899 19 H 0.585945 -0.006812 -0.000125 -0.000004 -0.000168 20 H -0.006812 0.585945 -0.006821 -0.000045 0.000013 21 H -0.000125 -0.006821 0.562648 -0.000810 -0.000129 22 H -0.000004 -0.000045 -0.000810 0.572291 0.003827 23 H -0.000168 0.000013 -0.000129 0.003827 0.544452 Mulliken charges: 1 1 C 0.624807 2 O -0.475420 3 C 0.624808 4 C -0.220997 5 C -0.220994 6 H 0.175609 7 H 0.175610 8 O -0.457724 9 O -0.457725 10 C -0.312394 11 C -0.312392 12 C -0.129702 13 C -0.099844 14 C -0.099845 15 C -0.129699 16 H 0.184045 17 H 0.167730 18 H 0.163750 19 H 0.142426 20 H 0.142426 21 H 0.163750 22 H 0.167731 23 H 0.184045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.624807 2 O -0.475420 3 C 0.624808 4 C -0.045388 5 C -0.045385 8 O -0.457724 9 O -0.457725 10 C 0.039382 11 C 0.039383 12 C 0.034047 13 C 0.042582 14 C 0.042581 15 C 0.034050 APT charges: 1 1 C 1.096899 2 O -0.751415 3 C 1.096889 4 C -0.129724 5 C -0.129749 6 H 0.019723 7 H 0.019719 8 O -0.700607 9 O -0.700610 10 C 0.047668 11 C 0.047672 12 C 0.073243 13 C -0.068599 14 C -0.068601 15 C 0.073253 16 H 0.012524 17 H -0.011306 18 H 0.003950 19 H 0.031953 20 H 0.031952 21 H 0.003949 22 H -0.011305 23 H 0.012523 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.096899 2 O -0.751415 3 C 1.096889 4 C -0.110005 5 C -0.110026 8 O -0.700607 9 O -0.700610 10 C 0.048886 11 C 0.048888 12 C 0.077192 13 C -0.036646 14 C -0.036648 15 C 0.077202 Electronic spatial extent (au): = 1897.9468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3052 Y= 0.0000 Z= -1.6310 Tot= 5.5502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4281 YY= -81.7944 ZZ= -68.4206 XY= 0.0001 XZ= 1.7987 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2138 YY= -4.5800 ZZ= 8.7938 XY= 0.0001 XZ= 1.7987 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6011 YYY= 0.0000 ZZZ= 0.8654 XYY= 26.9275 XXY= 0.0000 XXZ= -10.7806 XZZ= -0.2095 YZZ= 0.0000 YYZ= -4.0828 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9083 YYYY= -844.9272 ZZZZ= -410.9033 XXXY= 0.0002 XXXZ= -8.2061 YYYX= 0.0005 YYYZ= 0.0001 ZZZX= -4.2243 ZZZY= 0.0001 XXYY= -374.7291 XXZZ= -253.6028 YYZZ= -189.1904 XXYZ= 0.0000 YYXZ= -0.9411 ZZXY= 0.0001 N-N= 8.141683153721D+02 E-N=-3.055689697794D+03 KE= 6.071047418295D+02 Exact polarizability: 125.188 0.000 122.750 -4.415 0.000 86.867 Approx polarizability: 224.821 -0.001 242.576 -7.546 0.001 134.570 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 --- -448.4446 -13.9173 -11.7986 -0.0009 -0.0002 0.0008 Low frequencies --- 2.9343 53.3054 109.0896 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1574913 16.5047504 7.6598115 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 -- -448.4446 53.1909 109.0851 Red. masses -- 7.7838 4.6186 5.9093 Frc consts -- 0.9223 0.0077 0.0414 IR Inten -- 5.5130 0.4093 0.0644 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 -0.01 0.05 -0.09 0.08 -0.03 0.04 2 8 0.01 0.00 -0.03 0.00 0.09 0.00 0.00 0.02 0.00 3 6 0.04 -0.01 0.02 0.01 0.05 0.09 -0.08 -0.03 -0.04 4 6 0.29 -0.08 0.24 -0.02 -0.02 0.03 -0.05 -0.09 0.00 5 6 0.29 0.08 0.24 0.02 -0.02 -0.03 0.05 -0.09 0.00 6 1 -0.12 -0.07 -0.04 0.06 -0.06 -0.04 -0.02 -0.12 -0.05 7 1 -0.12 0.07 -0.04 -0.06 -0.06 0.04 0.02 -0.12 0.05 8 8 -0.02 0.00 -0.01 0.02 0.07 0.19 -0.24 0.01 -0.10 9 8 -0.02 0.00 -0.01 -0.02 0.07 -0.19 0.24 0.01 0.10 10 6 -0.01 0.00 -0.02 -0.10 -0.19 0.05 -0.07 0.01 -0.04 11 6 -0.01 0.00 -0.02 0.10 -0.19 -0.05 0.07 0.01 0.04 12 6 -0.33 0.09 -0.18 0.10 -0.04 -0.11 0.26 -0.02 0.11 13 6 0.02 0.06 -0.02 0.04 0.09 -0.07 0.12 0.09 0.05 14 6 0.02 -0.06 -0.02 -0.04 0.09 0.07 -0.12 0.09 -0.05 15 6 -0.33 -0.09 -0.18 -0.10 -0.04 0.11 -0.26 -0.02 -0.11 16 1 0.03 -0.01 0.11 -0.16 -0.34 0.04 -0.07 -0.06 0.04 17 1 0.11 -0.03 -0.17 0.18 -0.15 -0.11 0.02 0.12 0.15 18 1 -0.19 0.07 -0.10 0.17 -0.04 -0.21 0.39 -0.03 0.14 19 1 0.20 -0.01 0.15 0.07 0.20 -0.12 0.21 0.12 0.09 20 1 0.20 0.01 0.15 -0.07 0.20 0.12 -0.21 0.12 -0.09 21 1 -0.19 -0.07 -0.10 -0.17 -0.04 0.21 -0.39 -0.03 -0.14 22 1 0.11 0.03 -0.17 -0.18 -0.15 0.11 -0.02 0.12 -0.15 23 1 0.03 0.01 0.11 0.16 -0.34 -0.04 0.07 -0.06 -0.04 4 5 6 A A A Frequencies -- 135.6714 161.5936 181.6354 Red. masses -- 8.0303 6.4355 13.9069 Frc consts -- 0.0871 0.0990 0.2703 IR Inten -- 5.7008 0.2093 1.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.02 -0.07 0.08 0.07 0.12 -0.01 0.05 2 8 0.14 0.00 -0.01 0.00 0.05 0.00 0.58 0.00 0.52 3 6 0.12 -0.01 -0.02 0.07 0.08 -0.07 0.12 0.01 0.05 4 6 -0.04 0.00 -0.18 -0.07 0.18 -0.10 -0.01 0.00 -0.08 5 6 -0.04 0.00 -0.18 0.07 0.18 0.10 -0.01 0.00 -0.08 6 1 -0.05 0.02 -0.17 -0.07 0.22 0.08 -0.10 -0.01 -0.12 7 1 -0.05 -0.02 -0.17 0.07 0.22 -0.08 -0.10 0.01 -0.12 8 8 0.29 -0.02 0.18 0.21 0.05 0.00 -0.18 0.05 -0.25 9 8 0.29 0.02 0.18 -0.21 0.05 0.00 -0.18 -0.05 -0.25 10 6 -0.25 0.00 -0.05 0.00 -0.06 -0.06 -0.11 0.00 0.00 11 6 -0.25 0.00 -0.05 0.00 -0.06 0.06 -0.11 0.00 0.00 12 6 -0.15 0.00 -0.03 0.19 -0.14 0.17 -0.06 -0.01 0.01 13 6 -0.08 0.00 0.05 0.07 -0.13 0.08 -0.05 0.00 0.03 14 6 -0.08 0.00 0.05 -0.07 -0.13 -0.08 -0.05 0.00 0.03 15 6 -0.15 0.00 -0.03 -0.19 -0.14 -0.17 -0.06 0.01 0.01 16 1 -0.26 0.01 -0.10 0.06 -0.05 0.07 -0.11 -0.01 -0.01 17 1 -0.28 0.00 -0.01 -0.13 -0.02 0.22 -0.12 0.00 0.01 18 1 -0.17 0.01 -0.04 0.16 -0.14 0.17 -0.05 -0.01 0.01 19 1 -0.02 0.00 0.09 0.12 -0.16 0.13 -0.04 0.00 0.04 20 1 -0.02 0.00 0.09 -0.12 -0.16 -0.13 -0.04 0.00 0.04 21 1 -0.17 -0.01 -0.04 -0.16 -0.14 -0.17 -0.05 0.01 0.01 22 1 -0.28 0.00 -0.01 0.13 -0.02 -0.22 -0.12 0.00 0.01 23 1 -0.26 -0.01 -0.10 -0.06 -0.05 -0.07 -0.11 0.01 -0.01 7 8 9 A A A Frequencies -- 223.4311 237.9251 364.2108 Red. masses -- 1.8670 3.7386 3.1231 Frc consts -- 0.0549 0.1247 0.2441 IR Inten -- 0.0025 2.1635 3.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.00 0.05 0.03 0.00 0.05 2 8 0.00 0.00 0.00 -0.03 0.00 0.05 -0.05 0.00 0.02 3 6 -0.01 -0.01 0.00 -0.04 0.00 0.05 0.03 0.00 0.05 4 6 -0.02 -0.02 -0.01 -0.03 0.00 0.03 0.09 0.01 0.14 5 6 0.02 -0.02 0.01 -0.03 0.00 0.03 0.09 -0.01 0.14 6 1 0.02 -0.02 0.02 -0.06 -0.01 0.01 0.11 0.00 0.15 7 1 -0.02 -0.02 -0.02 -0.06 0.01 0.01 0.11 0.00 0.15 8 8 0.00 -0.01 0.04 -0.07 0.02 0.06 0.04 -0.02 -0.05 9 8 0.00 -0.01 -0.04 -0.07 -0.02 0.06 0.04 0.02 -0.05 10 6 0.16 -0.02 0.06 -0.12 0.00 -0.15 -0.14 0.00 -0.04 11 6 -0.16 -0.02 -0.06 -0.12 0.00 -0.15 -0.14 0.00 -0.04 12 6 0.02 0.02 -0.02 0.07 0.00 -0.09 0.11 -0.02 0.04 13 6 0.04 0.05 0.02 0.22 0.00 0.07 -0.08 0.00 -0.13 14 6 -0.04 0.05 -0.02 0.22 0.00 0.07 -0.08 0.00 -0.13 15 6 -0.02 0.02 0.02 0.07 0.00 -0.09 0.11 0.02 0.04 16 1 0.32 0.14 0.30 -0.16 0.01 -0.27 -0.21 0.01 -0.25 17 1 -0.41 -0.22 0.10 -0.22 0.02 -0.04 -0.32 0.00 0.15 18 1 0.07 0.01 -0.03 0.11 0.00 -0.11 0.17 -0.03 0.08 19 1 0.09 0.06 0.06 0.40 0.00 0.20 -0.22 -0.01 -0.22 20 1 -0.09 0.06 -0.06 0.40 0.00 0.20 -0.22 0.01 -0.22 21 1 -0.07 0.01 0.03 0.11 0.00 -0.11 0.17 0.03 0.08 22 1 0.41 -0.22 -0.10 -0.22 -0.02 -0.04 -0.32 0.00 0.15 23 1 -0.32 0.14 -0.30 -0.16 -0.01 -0.27 -0.21 -0.01 -0.25 10 11 12 A A A Frequencies -- 406.8903 414.2843 527.9575 Red. masses -- 9.8375 5.9033 3.6640 Frc consts -- 0.9596 0.5970 0.6017 IR Inten -- 7.9809 0.1999 0.0284 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.10 -0.13 0.07 -0.11 -0.01 0.01 0.02 2 8 0.21 0.00 -0.24 0.00 0.05 0.00 0.00 0.01 0.00 3 6 0.07 0.02 -0.10 0.13 0.07 0.11 0.01 0.01 -0.02 4 6 0.18 -0.03 -0.09 0.26 -0.02 0.26 0.02 -0.01 -0.01 5 6 0.18 0.03 -0.09 -0.26 -0.02 -0.26 -0.02 -0.01 0.01 6 1 0.24 -0.01 -0.10 -0.22 -0.15 -0.34 0.03 0.02 0.06 7 1 0.24 0.01 -0.10 0.22 -0.15 0.34 -0.03 0.02 -0.06 8 8 -0.26 0.23 0.26 0.03 0.05 -0.13 0.01 0.01 0.00 9 8 -0.26 -0.23 0.26 -0.03 0.05 0.13 -0.01 0.01 0.00 10 6 -0.04 0.00 0.03 0.03 -0.10 -0.04 -0.03 0.12 0.14 11 6 -0.04 0.00 0.03 -0.03 -0.10 0.04 0.03 0.12 -0.14 12 6 0.06 0.00 0.05 -0.02 -0.02 0.03 -0.01 -0.01 -0.14 13 6 -0.06 0.00 -0.08 0.07 0.00 0.10 0.21 -0.13 0.03 14 6 -0.06 0.00 -0.08 -0.07 0.00 -0.10 -0.21 -0.13 -0.03 15 6 0.06 0.00 0.05 0.02 -0.02 -0.03 0.01 -0.01 0.14 16 1 -0.08 0.00 -0.08 0.07 -0.06 0.00 -0.09 0.06 0.06 17 1 -0.12 -0.01 0.11 -0.08 -0.12 0.08 0.12 0.08 -0.26 18 1 0.12 -0.01 0.10 0.07 -0.03 -0.01 -0.03 -0.03 0.07 19 1 -0.18 -0.01 -0.15 0.14 -0.04 0.18 0.48 -0.07 0.18 20 1 -0.18 0.01 -0.15 -0.14 -0.04 -0.18 -0.48 -0.07 -0.18 21 1 0.12 0.01 0.10 -0.07 -0.03 0.01 0.03 -0.03 -0.07 22 1 -0.12 0.01 0.11 0.08 -0.12 -0.08 -0.12 0.08 0.26 23 1 -0.08 0.00 -0.08 -0.07 -0.06 0.00 0.09 0.06 -0.06 13 14 15 A A A Frequencies -- 559.1755 592.3652 601.3755 Red. masses -- 3.5230 6.2093 4.8694 Frc consts -- 0.6490 1.2837 1.0376 IR Inten -- 0.1527 0.1999 10.0622 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.06 -0.06 0.07 -0.05 -0.15 -0.11 0.10 2 8 0.00 -0.05 0.00 0.04 0.00 0.02 0.00 -0.13 0.00 3 6 -0.03 -0.04 -0.06 -0.06 -0.07 -0.05 0.15 -0.11 -0.10 4 6 0.00 0.06 -0.06 -0.05 -0.02 -0.04 0.21 0.12 -0.04 5 6 0.00 0.06 0.06 -0.05 0.02 -0.04 -0.21 0.12 0.04 6 1 -0.04 0.16 0.13 -0.07 -0.02 -0.09 -0.40 0.33 0.13 7 1 0.04 0.16 -0.13 -0.07 0.02 -0.09 0.40 0.33 -0.13 8 8 -0.04 0.00 0.06 0.00 -0.09 0.02 -0.14 0.06 0.12 9 8 0.04 0.00 -0.06 0.00 0.09 0.02 0.14 0.06 -0.12 10 6 0.01 -0.11 -0.08 -0.06 -0.06 0.20 -0.01 0.03 0.01 11 6 -0.01 -0.11 0.08 -0.06 0.06 0.20 0.01 0.02 -0.01 12 6 -0.13 0.06 0.02 0.01 0.33 0.02 0.05 -0.02 0.01 13 6 0.06 0.08 0.21 0.15 0.03 -0.18 -0.02 -0.04 -0.07 14 6 -0.06 0.08 -0.21 0.15 -0.03 -0.18 0.02 -0.04 0.07 15 6 0.13 0.06 -0.02 0.01 -0.33 0.02 -0.05 -0.02 -0.01 16 1 -0.06 -0.12 -0.27 -0.10 0.04 -0.03 0.03 0.03 0.10 17 1 0.18 -0.07 -0.09 -0.14 -0.12 0.20 -0.07 0.01 0.06 18 1 0.00 0.05 -0.07 0.04 0.32 0.09 -0.04 -0.01 0.00 19 1 0.21 -0.04 0.39 0.04 -0.22 -0.08 -0.10 0.00 -0.16 20 1 -0.21 -0.04 -0.39 0.04 0.22 -0.08 0.10 0.00 0.16 21 1 0.00 0.05 0.07 0.04 -0.32 0.09 0.04 -0.01 0.00 22 1 -0.18 -0.07 0.09 -0.14 0.12 0.20 0.07 0.01 -0.06 23 1 0.06 -0.12 0.27 -0.10 -0.04 -0.03 -0.03 0.03 -0.10 16 17 18 A A A Frequencies -- 627.5824 708.7069 732.6298 Red. masses -- 9.6922 7.9175 5.8747 Frc consts -- 2.2491 2.3430 1.8578 IR Inten -- 3.0286 26.6659 5.3534 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.35 0.07 0.09 -0.04 -0.28 0.28 0.07 0.28 2 8 -0.21 0.00 0.12 0.00 -0.11 0.00 -0.08 0.00 -0.19 3 6 0.03 0.35 0.07 -0.09 -0.04 0.28 0.28 -0.07 0.28 4 6 0.00 0.05 -0.06 -0.13 0.35 0.15 -0.06 0.02 -0.07 5 6 0.00 -0.05 -0.06 0.13 0.35 -0.15 -0.06 -0.02 -0.07 6 1 -0.25 0.22 0.07 -0.01 0.28 -0.26 -0.30 -0.01 -0.16 7 1 -0.25 -0.22 0.07 0.01 0.28 0.26 -0.30 0.01 -0.16 8 8 0.10 0.36 -0.08 -0.10 -0.17 0.01 -0.09 -0.03 -0.05 9 8 0.10 -0.36 -0.08 0.10 -0.17 -0.01 -0.09 0.03 -0.05 10 6 -0.02 -0.02 0.07 -0.01 0.00 0.01 -0.03 0.01 0.02 11 6 -0.02 0.02 0.07 0.01 0.00 -0.01 -0.03 -0.01 0.02 12 6 -0.02 0.13 -0.01 0.03 0.01 -0.01 0.00 0.04 -0.01 13 6 0.06 0.00 -0.03 0.05 -0.04 -0.01 0.04 -0.01 0.02 14 6 0.06 0.00 -0.03 -0.05 -0.04 0.01 0.04 0.01 0.02 15 6 -0.02 -0.13 -0.01 -0.03 0.01 0.01 0.00 -0.04 -0.01 16 1 -0.01 0.05 0.03 0.02 0.00 0.09 0.01 0.06 0.06 17 1 0.00 -0.03 0.03 -0.06 -0.01 0.05 0.02 0.03 -0.02 18 1 -0.13 0.14 -0.05 -0.16 0.04 -0.08 -0.22 0.08 -0.15 19 1 -0.04 -0.07 -0.05 0.07 -0.01 -0.01 -0.23 0.01 -0.18 20 1 -0.04 0.07 -0.05 -0.07 -0.01 0.01 -0.23 -0.01 -0.18 21 1 -0.13 -0.14 -0.05 0.16 0.04 0.08 -0.22 -0.08 -0.15 22 1 -0.01 0.03 0.03 0.06 -0.01 -0.05 0.02 -0.03 -0.02 23 1 -0.01 -0.05 0.03 -0.02 0.00 -0.09 0.01 -0.06 0.06 19 20 21 A A A Frequencies -- 744.2745 764.9699 827.1890 Red. masses -- 1.1994 7.0366 1.3151 Frc consts -- 0.3915 2.4261 0.5302 IR Inten -- 54.4137 5.6998 9.2259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.36 0.04 0.27 0.01 0.00 0.01 2 8 0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 -0.03 0.00 -0.03 -0.36 0.04 -0.27 0.01 0.00 0.01 4 6 0.01 0.01 0.02 0.12 0.03 0.18 -0.02 0.02 0.01 5 6 0.01 -0.01 0.02 -0.12 0.03 -0.18 -0.02 -0.02 0.01 6 1 0.19 0.01 0.10 -0.30 0.07 -0.23 0.32 0.08 0.22 7 1 0.19 -0.01 0.10 0.30 0.07 0.23 0.32 -0.08 0.22 8 8 0.00 0.00 0.01 0.07 -0.05 0.07 0.00 0.00 0.00 9 8 0.00 0.00 0.01 -0.07 -0.05 -0.07 0.00 0.00 0.00 10 6 0.01 0.01 -0.02 -0.04 -0.01 -0.02 -0.05 -0.04 -0.06 11 6 0.01 -0.01 -0.02 0.04 -0.01 0.02 -0.05 0.04 -0.06 12 6 0.00 0.02 0.00 0.03 0.03 0.01 0.01 0.06 0.03 13 6 0.05 -0.01 0.05 0.04 -0.03 -0.03 -0.01 0.00 0.00 14 6 0.05 0.01 0.05 -0.04 -0.03 0.03 -0.01 0.00 0.00 15 6 0.00 -0.02 0.00 -0.03 0.03 -0.01 0.01 -0.06 0.03 16 1 -0.02 -0.01 -0.07 0.01 -0.02 0.14 0.15 0.21 0.21 17 1 -0.04 -0.01 0.03 -0.05 0.00 0.12 0.24 0.28 -0.25 18 1 -0.38 0.09 -0.23 -0.14 0.05 -0.05 0.02 0.06 0.08 19 1 -0.37 0.07 -0.30 -0.06 0.02 -0.13 0.01 -0.07 0.07 20 1 -0.37 -0.07 -0.30 0.06 0.02 0.13 0.01 0.07 0.07 21 1 -0.38 -0.09 -0.23 0.14 0.05 0.05 0.02 -0.06 0.08 22 1 -0.04 0.01 0.03 0.05 0.00 -0.12 0.24 -0.28 -0.25 23 1 -0.02 0.01 -0.07 -0.01 -0.02 -0.14 0.15 -0.21 0.21 22 23 24 A A A Frequencies -- 838.1817 838.6150 873.7663 Red. masses -- 2.4909 1.6048 1.4845 Frc consts -- 1.0310 0.6650 0.6678 IR Inten -- 0.5348 0.6087 8.0498 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.04 -0.02 0.00 0.03 -0.01 0.02 2 8 0.00 0.00 -0.01 0.00 0.04 0.00 0.05 0.00 -0.06 3 6 0.02 0.00 0.02 0.04 -0.02 0.00 0.03 0.01 0.02 4 6 -0.01 0.00 0.00 -0.04 -0.03 -0.03 -0.07 0.02 0.04 5 6 -0.01 0.00 0.00 0.04 -0.03 0.03 -0.07 -0.02 0.04 6 1 0.04 0.03 0.04 -0.10 -0.08 -0.07 0.35 0.10 0.30 7 1 0.04 -0.03 0.04 0.10 -0.08 0.07 0.35 -0.10 0.30 8 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 10 6 0.10 -0.16 -0.12 -0.03 -0.03 -0.05 0.02 0.03 0.05 11 6 0.10 0.16 -0.12 0.03 -0.03 0.05 0.02 -0.03 0.05 12 6 -0.03 0.09 0.06 0.02 0.08 0.01 -0.01 -0.02 -0.04 13 6 -0.05 0.01 0.05 0.10 -0.04 0.01 -0.02 -0.01 -0.04 14 6 -0.05 -0.01 0.05 -0.10 -0.04 -0.01 -0.02 0.01 -0.04 15 6 -0.03 -0.09 0.06 -0.02 0.08 -0.01 -0.01 0.02 -0.04 16 1 -0.08 -0.42 -0.31 0.02 -0.03 0.10 -0.08 -0.10 -0.08 17 1 -0.19 -0.13 0.04 -0.07 -0.04 0.15 -0.11 -0.18 0.12 18 1 -0.01 0.08 0.27 -0.50 0.17 -0.26 -0.17 0.01 -0.16 19 1 -0.02 -0.04 0.11 -0.16 0.01 -0.20 0.28 -0.04 0.19 20 1 -0.02 0.04 0.11 0.16 0.01 0.20 0.28 0.04 0.19 21 1 -0.01 -0.08 0.27 0.50 0.17 0.26 -0.17 -0.01 -0.16 22 1 -0.19 0.13 0.04 0.07 -0.04 -0.15 -0.11 0.18 0.12 23 1 -0.08 0.42 -0.31 -0.02 -0.03 -0.10 -0.08 0.10 -0.08 25 26 27 A A A Frequencies -- 893.1471 897.7664 910.5077 Red. masses -- 3.7172 3.8674 2.6987 Frc consts -- 1.7471 1.8365 1.3182 IR Inten -- 2.8181 102.1598 17.0252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.05 -0.04 -0.12 0.04 0.01 -0.05 -0.01 2 8 0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.17 0.00 3 6 -0.02 0.05 -0.05 0.04 -0.12 -0.04 -0.01 -0.05 0.01 4 6 -0.15 0.01 0.19 -0.01 0.03 -0.02 0.06 0.01 -0.02 5 6 -0.15 -0.01 0.19 0.01 0.03 0.02 -0.06 0.01 0.02 6 1 -0.54 -0.22 -0.10 -0.46 -0.01 -0.18 0.16 0.18 0.23 7 1 -0.54 0.22 -0.10 0.46 -0.01 0.18 -0.16 0.18 -0.23 8 8 0.04 0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 9 8 0.04 -0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 10 6 -0.01 -0.02 -0.03 0.01 -0.01 0.11 0.02 0.03 -0.14 11 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.11 -0.02 0.03 0.14 12 6 0.02 0.01 0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 13 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 14 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 15 6 0.02 -0.01 0.03 0.00 0.04 -0.04 0.02 -0.10 0.08 16 1 0.04 0.07 0.02 -0.06 -0.12 0.04 0.09 0.24 -0.21 17 1 0.05 0.10 -0.05 0.08 -0.09 -0.24 -0.06 0.16 0.24 18 1 0.03 0.01 0.05 0.09 0.02 0.13 0.01 -0.10 -0.19 19 1 -0.12 0.01 -0.08 -0.08 -0.12 0.10 0.15 0.21 -0.10 20 1 -0.12 -0.01 -0.08 0.08 -0.12 -0.10 -0.15 0.21 0.10 21 1 0.03 -0.01 0.05 -0.09 0.02 -0.13 -0.01 -0.10 0.19 22 1 0.05 -0.10 -0.05 -0.08 -0.09 0.24 0.06 0.16 -0.24 23 1 0.04 -0.07 0.02 0.06 -0.12 -0.04 -0.09 0.24 0.21 28 29 30 A A A Frequencies -- 957.0653 981.1372 985.6681 Red. masses -- 1.4994 1.7818 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9229 8.9331 1.2096 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.01 2 8 0.00 0.04 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 3 6 -0.03 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.01 4 6 0.08 -0.01 -0.01 0.01 0.00 0.01 -0.03 -0.01 -0.01 5 6 -0.08 -0.01 0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.01 6 1 0.42 0.22 0.38 0.05 0.04 0.04 0.12 0.17 0.17 7 1 -0.42 0.22 -0.38 -0.05 0.04 -0.04 0.12 -0.17 0.17 8 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 -0.04 -0.02 0.02 0.01 0.03 0.07 0.01 0.05 0.01 11 6 0.04 -0.02 -0.02 -0.01 0.03 -0.07 0.01 -0.05 0.01 12 6 0.01 0.08 0.04 0.00 -0.09 0.00 -0.04 0.03 -0.06 13 6 0.01 -0.03 0.01 0.04 0.04 0.13 0.01 0.04 0.05 14 6 -0.01 -0.03 -0.01 -0.04 0.04 -0.13 0.01 -0.04 0.05 15 6 -0.01 0.08 -0.04 0.00 -0.09 0.00 -0.04 -0.03 -0.06 16 1 -0.01 -0.11 0.18 -0.03 0.04 -0.05 -0.02 0.00 -0.02 17 1 -0.04 -0.10 0.03 0.04 0.07 -0.12 -0.01 -0.18 -0.03 18 1 0.05 0.06 0.15 0.02 -0.09 -0.05 0.52 -0.06 0.10 19 1 -0.12 -0.11 -0.03 -0.54 0.12 -0.34 -0.23 0.11 -0.16 20 1 0.12 -0.11 0.03 0.54 0.12 0.34 -0.23 -0.11 -0.16 21 1 -0.05 0.06 -0.15 -0.02 -0.09 0.05 0.52 0.06 0.10 22 1 0.04 -0.10 -0.03 -0.04 0.07 0.12 -0.01 0.18 -0.03 23 1 0.01 -0.11 -0.18 0.03 0.04 0.05 -0.02 0.00 -0.02 31 32 33 A A A Frequencies -- 1023.5615 1026.6430 1054.1584 Red. masses -- 1.6777 2.5313 1.8297 Frc consts -- 1.0356 1.5719 1.1980 IR Inten -- 3.3624 5.1336 5.8443 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 2 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.03 -0.01 0.00 -0.02 -0.02 -0.01 0.02 0.00 0.03 5 6 -0.03 -0.01 0.00 -0.02 0.02 -0.01 -0.02 0.00 -0.03 6 1 0.08 0.06 0.10 0.05 0.17 0.14 0.20 0.03 0.07 7 1 -0.08 0.06 -0.10 0.05 -0.17 0.14 -0.20 0.03 -0.07 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 0.03 0.07 -0.03 -0.14 0.06 0.15 -0.01 0.01 11 6 0.05 0.03 -0.07 -0.03 0.14 0.06 -0.15 -0.01 -0.01 12 6 0.04 -0.08 0.04 -0.06 -0.12 -0.03 0.08 0.02 0.06 13 6 -0.08 0.06 0.04 0.11 -0.09 -0.05 0.02 -0.01 -0.05 14 6 0.08 0.06 -0.04 0.11 0.09 -0.05 -0.02 -0.01 0.05 15 6 -0.04 -0.08 -0.04 -0.06 0.12 -0.03 -0.08 0.02 -0.06 16 1 -0.03 0.02 0.14 -0.04 -0.31 0.25 -0.04 -0.12 -0.39 17 1 -0.04 0.03 0.03 0.00 0.14 0.02 0.22 0.06 -0.36 18 1 -0.47 0.01 -0.29 -0.03 -0.17 0.33 -0.21 0.07 -0.11 19 1 0.19 -0.03 0.29 -0.08 -0.04 -0.24 0.05 0.00 -0.03 20 1 -0.19 -0.03 -0.29 -0.08 0.04 -0.24 -0.05 0.00 0.03 21 1 0.47 0.01 0.29 -0.03 0.17 0.33 0.21 0.07 0.11 22 1 0.04 0.03 -0.03 0.00 -0.14 0.02 -0.22 0.06 0.36 23 1 0.03 0.02 -0.14 -0.04 0.31 0.25 0.04 -0.12 0.39 34 35 36 A A A Frequencies -- 1068.8551 1074.9401 1114.3536 Red. masses -- 1.2653 2.3385 1.7270 Frc consts -- 0.8517 1.5920 1.2635 IR Inten -- 9.0318 17.8869 0.9172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 -0.10 -0.08 0.13 0.00 0.00 0.00 2 8 0.03 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 3 6 -0.03 0.01 0.01 0.10 -0.08 -0.13 0.00 0.00 0.00 4 6 0.02 -0.08 -0.02 -0.07 0.06 0.13 0.00 0.00 0.00 5 6 0.02 0.08 -0.02 0.07 0.06 -0.13 0.00 0.00 0.00 6 1 -0.29 0.56 0.23 0.60 -0.20 -0.14 -0.01 0.02 0.01 7 1 -0.29 -0.56 0.23 -0.60 -0.20 0.14 -0.01 -0.02 0.01 8 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 9 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 10 6 0.01 0.02 -0.02 -0.03 0.00 0.00 -0.02 -0.11 0.05 11 6 0.01 -0.02 -0.02 0.03 0.00 0.00 -0.02 0.11 0.05 12 6 0.01 0.00 0.03 -0.01 0.00 -0.01 0.05 0.01 -0.06 13 6 -0.01 0.01 -0.01 -0.01 0.00 0.02 -0.05 0.10 0.03 14 6 -0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.05 -0.10 0.03 15 6 0.01 0.00 0.03 0.01 0.00 0.01 0.05 -0.01 -0.06 16 1 0.02 0.09 -0.06 0.01 0.04 0.08 -0.01 -0.15 0.12 17 1 -0.01 0.06 0.03 -0.05 -0.02 0.07 -0.01 0.27 0.11 18 1 -0.13 0.02 -0.03 0.03 -0.01 -0.02 0.08 0.04 -0.35 19 1 0.04 0.02 0.03 -0.01 -0.02 0.04 0.14 0.44 -0.07 20 1 0.04 -0.02 0.03 0.01 -0.02 -0.04 0.14 -0.44 -0.07 21 1 -0.13 -0.02 -0.03 -0.03 -0.01 0.02 0.08 -0.04 -0.35 22 1 -0.01 -0.06 0.03 0.05 -0.02 -0.07 -0.01 -0.27 0.11 23 1 0.02 -0.09 -0.06 -0.01 0.04 -0.08 -0.01 0.15 0.12 37 38 39 A A A Frequencies -- 1181.4758 1186.6445 1233.3484 Red. masses -- 1.1872 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6785 2.1338 7.9118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 6 1 0.02 -0.02 -0.01 -0.07 0.06 0.02 0.07 -0.04 -0.02 7 1 -0.02 -0.02 0.01 -0.07 -0.06 0.02 0.07 0.04 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.04 -0.01 0.00 11 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.04 0.01 0.00 12 6 -0.05 -0.03 0.05 0.02 0.00 -0.01 -0.04 -0.01 -0.02 13 6 0.02 0.03 -0.02 -0.01 -0.02 0.01 0.00 -0.02 0.01 14 6 -0.02 0.03 0.02 -0.01 0.02 0.01 0.00 0.02 0.01 15 6 0.05 -0.03 -0.05 0.02 0.00 -0.01 -0.04 0.01 -0.02 16 1 -0.01 -0.05 0.04 -0.05 -0.27 0.19 0.06 0.22 -0.21 17 1 0.00 -0.11 -0.04 0.02 0.00 -0.04 -0.11 0.43 0.36 18 1 -0.28 -0.05 0.47 0.16 0.02 -0.36 0.12 -0.03 -0.05 19 1 0.17 0.35 -0.15 -0.18 -0.40 0.16 -0.08 -0.19 0.07 20 1 -0.17 0.35 0.15 -0.18 0.40 0.16 -0.08 0.19 0.07 21 1 0.28 -0.05 -0.47 0.16 -0.02 -0.36 0.12 0.03 -0.05 22 1 0.00 -0.11 0.04 0.02 0.00 -0.04 -0.11 -0.43 0.36 23 1 0.01 -0.05 -0.04 -0.05 0.27 0.19 0.06 -0.22 -0.21 40 41 42 A A A Frequencies -- 1267.6254 1288.9943 1317.1752 Red. masses -- 7.3458 1.0896 2.0470 Frc consts -- 6.9545 1.0667 2.0925 IR Inten -- 296.2887 1.8953 7.0166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.17 0.28 0.00 0.00 0.00 -0.02 -0.02 0.04 2 8 0.18 0.00 -0.18 0.00 0.00 0.00 0.01 0.00 -0.02 3 6 -0.29 0.17 0.28 0.00 0.00 0.00 -0.02 0.02 0.04 4 6 0.13 0.08 -0.10 0.00 0.00 -0.01 -0.01 -0.03 -0.02 5 6 0.13 -0.08 -0.10 0.00 0.00 0.01 -0.01 0.03 -0.02 6 1 0.15 -0.21 -0.21 0.01 -0.03 -0.02 0.12 -0.08 -0.06 7 1 0.15 0.21 -0.21 -0.01 -0.03 0.02 0.12 0.08 -0.06 8 8 0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 9 8 0.03 0.08 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 10 6 -0.02 -0.03 0.02 0.05 0.00 0.01 0.01 0.12 -0.08 11 6 -0.02 0.03 0.02 -0.05 0.00 -0.01 0.01 -0.12 -0.08 12 6 0.04 0.01 -0.04 -0.02 0.00 -0.01 -0.05 0.02 0.10 13 6 -0.03 -0.02 0.01 0.00 0.00 0.01 0.05 0.06 -0.05 14 6 -0.03 0.02 0.01 0.00 0.00 -0.01 0.05 -0.06 -0.05 15 6 0.04 -0.01 -0.04 0.02 0.00 0.01 -0.05 -0.02 0.10 16 1 0.01 0.04 0.03 -0.07 -0.43 0.15 -0.08 -0.42 0.30 17 1 0.02 -0.27 -0.16 -0.04 0.48 0.21 -0.05 0.28 0.19 18 1 -0.10 0.02 0.08 0.00 -0.01 0.03 0.04 0.01 0.01 19 1 0.03 0.03 0.02 0.02 0.03 0.00 0.09 0.14 -0.09 20 1 0.03 -0.03 0.02 -0.02 0.03 0.00 0.09 -0.14 -0.09 21 1 -0.10 -0.02 0.08 0.00 -0.01 -0.03 0.04 -0.01 0.01 22 1 0.02 0.27 -0.16 0.04 0.48 -0.21 -0.05 -0.28 0.19 23 1 0.01 -0.04 0.03 0.07 -0.43 -0.15 -0.08 0.42 0.30 43 44 45 A A A Frequencies -- 1342.3230 1369.9653 1405.9608 Red. masses -- 1.7266 1.3202 1.5946 Frc consts -- 1.8330 1.4599 1.8572 IR Inten -- 1.3378 1.0244 2.1892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.23 0.58 0.26 0.00 -0.01 0.00 -0.02 0.00 -0.01 7 1 0.23 0.58 -0.26 0.00 -0.01 0.00 0.02 0.00 0.01 8 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.08 -0.06 0.03 0.05 -0.09 11 6 0.00 0.00 0.00 -0.01 0.08 0.06 -0.03 0.05 0.09 12 6 -0.01 0.00 0.00 -0.02 -0.01 0.03 0.04 -0.04 -0.09 13 6 -0.01 0.00 0.00 -0.02 -0.03 0.02 0.01 0.06 0.00 14 6 0.01 0.00 0.00 0.02 -0.03 -0.02 -0.01 0.06 0.00 15 6 0.01 0.00 0.00 0.02 -0.01 -0.03 -0.04 -0.04 0.09 16 1 -0.01 -0.04 0.01 -0.06 -0.34 0.23 -0.01 -0.24 0.14 17 1 -0.01 0.03 0.02 0.04 -0.30 -0.18 0.05 -0.19 -0.11 18 1 0.00 0.00 0.02 0.16 -0.01 -0.29 -0.20 -0.05 0.30 19 1 0.02 0.03 0.00 0.11 0.24 -0.09 -0.20 -0.38 0.15 20 1 -0.02 0.03 0.00 -0.11 0.24 0.09 0.20 -0.38 -0.15 21 1 0.00 0.00 -0.02 -0.16 -0.01 0.29 0.20 -0.05 -0.30 22 1 0.01 0.03 -0.02 -0.04 -0.30 0.18 -0.05 -0.19 0.11 23 1 0.01 -0.04 -0.01 0.06 -0.34 -0.23 0.01 -0.24 -0.14 46 47 48 A A A Frequencies -- 1430.3066 1479.2859 1523.9896 Red. masses -- 2.9884 1.9503 1.1302 Frc consts -- 3.6020 2.5145 1.5466 IR Inten -- 19.7271 3.0453 8.9315 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 5 6 0.05 -0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 6 1 -0.32 0.17 0.22 -0.07 0.03 0.06 0.00 0.00 0.00 7 1 -0.32 -0.17 0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 8 8 -0.02 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 9 8 -0.02 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.07 -0.01 0.01 -0.04 -0.02 0.01 -0.04 -0.04 11 6 0.01 -0.07 -0.01 0.01 0.04 -0.02 -0.01 -0.04 0.04 12 6 0.01 0.06 -0.07 -0.09 -0.01 0.13 0.02 0.01 -0.01 13 6 -0.03 -0.07 0.02 0.03 -0.08 -0.04 -0.03 -0.02 0.02 14 6 -0.03 0.07 0.02 0.03 0.08 -0.04 0.03 -0.02 -0.02 15 6 0.01 -0.06 -0.07 -0.09 0.01 0.13 -0.02 0.01 0.01 16 1 -0.06 -0.20 0.13 0.05 0.15 -0.14 0.25 0.22 0.38 17 1 -0.02 0.23 0.16 0.00 -0.12 -0.09 0.35 0.23 -0.23 18 1 -0.03 0.03 0.27 0.30 -0.01 -0.44 -0.02 0.01 0.03 19 1 0.07 0.10 -0.02 0.18 0.20 -0.16 0.02 0.09 -0.02 20 1 0.07 -0.10 -0.02 0.18 -0.20 -0.16 -0.02 0.09 0.02 21 1 -0.03 -0.03 0.27 0.30 0.01 -0.44 0.02 0.01 -0.03 22 1 -0.02 -0.23 0.16 0.00 0.12 -0.09 -0.35 0.23 0.23 23 1 -0.06 0.20 0.13 0.05 -0.15 -0.14 -0.25 0.22 -0.38 49 50 51 A A A Frequencies -- 1535.6973 1557.5856 1589.4203 Red. masses -- 1.8618 1.6770 3.1815 Frc consts -- 2.5870 2.3971 4.7354 IR Inten -- 8.6107 0.7797 10.5013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.08 -0.01 0.00 0.07 -0.01 0.01 0.00 0.00 5 6 0.00 -0.08 -0.01 0.00 -0.07 -0.01 -0.01 0.00 0.00 6 1 -0.04 0.03 0.08 -0.02 0.02 0.06 0.02 -0.01 0.00 7 1 -0.04 -0.03 0.08 -0.02 -0.02 0.06 -0.02 -0.01 0.00 8 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.01 -0.05 -0.04 -0.01 0.00 0.05 0.02 0.00 -0.02 11 6 0.01 0.05 -0.04 -0.01 0.00 0.05 -0.02 0.00 0.02 12 6 -0.02 -0.05 0.02 -0.03 -0.05 0.03 0.13 0.07 -0.15 13 6 0.04 0.15 -0.03 0.04 0.13 -0.03 -0.14 -0.11 0.14 14 6 0.04 -0.15 -0.03 0.04 -0.13 -0.03 0.14 -0.11 -0.14 15 6 -0.02 0.05 0.02 -0.03 0.05 0.03 -0.13 0.07 0.15 16 1 0.23 0.24 0.31 -0.21 -0.13 -0.42 -0.09 -0.04 -0.28 17 1 -0.31 -0.26 0.18 0.32 0.15 -0.25 -0.15 -0.10 0.11 18 1 -0.06 -0.05 0.02 -0.04 -0.06 0.02 -0.13 0.09 0.23 19 1 -0.12 -0.15 0.08 -0.10 -0.13 0.06 0.09 0.42 -0.04 20 1 -0.12 0.15 0.08 -0.10 0.13 0.06 -0.09 0.42 0.04 21 1 -0.06 0.05 0.02 -0.04 0.06 0.02 0.13 0.09 -0.23 22 1 -0.31 0.26 0.18 0.32 -0.15 -0.25 0.15 -0.10 -0.11 23 1 0.23 -0.24 0.31 -0.21 0.13 -0.42 0.09 -0.04 0.28 52 53 54 A A A Frequencies -- 1846.8945 1905.2529 3035.2848 Red. masses -- 12.7125 12.5293 1.0748 Frc consts -- 25.5484 26.7968 5.8340 IR Inten -- 555.1525 253.7087 11.6369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.50 0.17 -0.21 0.53 0.15 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 3 6 0.23 0.50 -0.17 -0.21 -0.53 0.15 0.00 0.00 0.00 4 6 -0.03 -0.05 0.03 0.03 0.04 -0.02 0.00 0.00 0.00 5 6 0.03 -0.05 -0.03 0.03 -0.04 -0.02 0.00 0.00 0.00 6 1 -0.04 0.11 0.05 -0.06 0.12 0.03 0.00 0.00 0.00 7 1 0.04 0.11 -0.05 -0.06 -0.12 0.03 0.00 0.00 0.00 8 8 -0.13 -0.34 0.09 0.12 0.32 -0.08 0.00 0.00 0.00 9 8 0.13 -0.34 -0.09 0.12 -0.32 -0.08 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 12 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 1 -0.01 0.02 -0.03 0.01 0.03 -0.02 0.11 -0.04 -0.02 17 1 -0.02 0.00 0.02 0.01 -0.02 -0.01 0.48 -0.22 0.45 18 1 0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 19 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 22 1 0.02 0.00 -0.02 0.01 0.02 -0.01 -0.48 -0.22 -0.45 23 1 0.01 0.02 0.03 0.01 -0.03 -0.02 -0.11 -0.04 0.02 55 56 57 A A A Frequencies -- 3052.4430 3102.1742 3115.4514 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1821 6.2503 IR Inten -- 28.7441 3.3898 9.6829 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.02 -0.04 -0.06 0.02 0.01 -0.06 0.02 0.01 11 6 -0.03 0.02 -0.04 0.06 0.02 -0.01 -0.06 -0.02 0.01 12 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.17 0.06 0.04 0.62 -0.25 -0.21 0.60 -0.25 -0.21 17 1 0.47 -0.21 0.44 -0.06 0.04 -0.07 0.11 -0.06 0.12 18 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 22 1 0.47 0.21 0.44 0.06 0.04 0.07 0.11 0.06 0.12 23 1 -0.17 -0.06 0.04 -0.61 -0.25 0.21 0.60 0.25 -0.21 58 59 60 A A A Frequencies -- 3173.7249 3184.8063 3195.2713 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5047 6.5730 IR Inten -- 1.0204 7.2316 15.7554 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 0.00 -0.04 0.00 0.01 0.06 0.00 13 6 -0.03 0.03 0.04 -0.02 0.02 0.03 -0.01 0.01 0.02 14 6 0.03 0.03 -0.04 -0.02 -0.02 0.03 0.01 0.01 -0.02 15 6 0.00 -0.02 0.00 0.00 0.04 0.00 -0.01 0.06 0.00 16 1 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.03 0.29 0.03 0.06 0.50 0.05 -0.08 -0.63 -0.06 19 1 0.32 -0.32 -0.46 0.24 -0.24 -0.35 0.15 -0.14 -0.21 20 1 -0.32 -0.32 0.46 0.24 0.24 -0.35 -0.14 -0.14 0.21 21 1 -0.03 0.29 -0.03 0.06 -0.50 0.05 0.08 -0.63 0.06 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.01 0.00 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.01 61 62 63 A A A Frequencies -- 3201.7842 3266.1812 3279.3066 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6271 6.8491 6.9619 IR Inten -- 13.3724 1.4660 0.0037 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 5 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 6 1 0.00 0.00 0.00 -0.20 -0.42 0.53 -0.20 -0.42 0.53 7 1 0.00 0.00 0.00 0.20 -0.42 -0.53 -0.20 0.42 0.53 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.48 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 19 1 -0.25 0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.25 -0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.06 -0.48 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.146902104.299832731.86503 X 1.00000 0.00000 0.00015 Y 0.00000 1.00000 0.00000 Z -0.00015 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19587 0.85764 0.66063 1 imaginary frequencies ignored. Zero-point vibrational energy 475999.4 (Joules/Mol) 113.76658 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.53 156.95 195.20 232.50 261.33 (Kelvin) 321.47 342.32 524.02 585.42 596.06 759.61 804.53 852.28 865.24 902.95 1019.67 1054.09 1070.84 1100.62 1190.14 1205.95 1206.58 1257.15 1285.04 1291.68 1310.02 1377.00 1411.64 1418.15 1472.67 1477.11 1516.70 1537.84 1546.60 1603.30 1699.88 1707.31 1774.51 1823.83 1854.57 1895.12 1931.30 1971.07 2022.86 2057.89 2128.36 2192.68 2209.52 2241.02 2286.82 2657.27 2741.23 4367.09 4391.78 4463.33 4482.43 4566.28 4582.22 4597.28 4606.65 4699.30 4718.18 Zero-point correction= 0.181299 (Hartree/Particle) Thermal correction to Energy= 0.191650 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498012 Sum of electronic and thermal Energies= -612.487661 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.073 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.485 34.844 28.095 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.613 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192131D-66 -66.716402 -153.620193 Total V=0 0.473134D+17 16.674984 38.395569 Vib (Bot) 0.195113D-80 -80.709713 -185.840983 Vib (Bot) 1 0.388520D+01 0.589413 1.357173 Vib (Bot) 2 0.187790D+01 0.273674 0.630157 Vib (Bot) 3 0.150046D+01 0.176224 0.405772 Vib (Bot) 4 0.125046D+01 0.097069 0.223510 Vib (Bot) 5 0.110516D+01 0.043427 0.099994 Vib (Bot) 6 0.884019D+00 -0.053538 -0.123276 Vib (Bot) 7 0.824905D+00 -0.083596 -0.192487 Vib (Bot) 8 0.501838D+00 -0.299437 -0.689478 Vib (Bot) 9 0.435825D+00 -0.360688 -0.830515 Vib (Bot) 10 0.425682D+00 -0.370915 -0.854062 Vib (Bot) 11 0.303496D+00 -0.517847 -1.192387 Vib (Bot) 12 0.278172D+00 -0.555686 -1.279514 Vib (Bot) 13 0.254051D+00 -0.595079 -1.370220 Vib (Bot) 14 0.247946D+00 -0.605643 -1.394545 Vib (V=0) 0.480477D+03 2.681672 6.174779 Vib (V=0) 1 0.441724D+01 0.645151 1.485514 Vib (V=0) 2 0.244333D+01 0.387982 0.893361 Vib (V=0) 3 0.208158D+01 0.318392 0.733125 Vib (V=0) 4 0.184672D+01 0.266400 0.613409 Vib (V=0) 5 0.171301D+01 0.233759 0.538251 Vib (V=0) 6 0.151562D+01 0.180591 0.415827 Vib (V=0) 7 0.146461D+01 0.165721 0.381588 Vib (V=0) 8 0.120841D+01 0.082213 0.189303 Vib (V=0) 9 0.116328D+01 0.065685 0.151246 Vib (V=0) 10 0.115666D+01 0.063207 0.145538 Vib (V=0) 11 0.108490D+01 0.035390 0.081489 Vib (V=0) 12 0.107217D+01 0.030264 0.069686 Vib (V=0) 13 0.106084D+01 0.025650 0.059061 Vib (V=0) 14 0.105810D+01 0.024527 0.056476 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105438D+07 6.022996 13.868460 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007438 -0.000011697 0.000004517 2 8 0.000015385 -0.000000125 -0.000007840 3 6 -0.000009063 0.000010699 0.000003741 4 6 0.000008933 0.000008196 -0.000000560 5 6 0.000007577 -0.000008113 -0.000000604 6 1 0.000006183 0.000004623 -0.000002605 7 1 0.000005788 -0.000004764 -0.000002038 8 8 -0.000001199 -0.000004702 0.000009633 9 8 -0.000001894 0.000005874 0.000009264 10 6 0.000000465 -0.000000865 -0.000000036 11 6 0.000000154 0.000000545 0.000000142 12 6 -0.000007205 -0.000000644 0.000003322 13 6 -0.000002467 -0.000007400 -0.000006331 14 6 -0.000003306 0.000007226 -0.000005998 15 6 -0.000006183 0.000001603 0.000003736 16 1 -0.000004409 0.000003743 -0.000003244 17 1 -0.000002017 0.000000999 0.000000630 18 1 0.000005351 0.000000947 -0.000000898 19 1 -0.000001817 0.000001480 -0.000000680 20 1 -0.000001833 -0.000001390 -0.000000829 21 1 0.000005118 -0.000001697 -0.000000914 22 1 -0.000002238 -0.000000986 0.000000690 23 1 -0.000003888 -0.000003553 -0.000003097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015385 RMS 0.000005170 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007808 RMS 0.000002895 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 --- -0.02457 0.00152 0.00274 0.00493 0.01036 Eigenvalues --- 0.01330 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02284 0.02597 0.02790 0.03146 Eigenvalues --- 0.03371 0.03924 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05816 Eigenvalues --- 0.06218 0.07299 0.07360 0.08268 0.08858 Eigenvalues --- 0.09445 0.10768 0.11293 0.11882 0.11937 Eigenvalues --- 0.13453 0.14327 0.17468 0.19094 0.23429 Eigenvalues --- 0.24004 0.25083 0.25556 0.26361 0.27710 Eigenvalues --- 0.28980 0.32630 0.33004 0.33404 0.34284 Eigenvalues --- 0.34288 0.34508 0.35676 0.35821 0.35945 Eigenvalues --- 0.35995 0.37651 0.37710 0.40605 0.41701 Eigenvalues --- 0.44486 0.90755 0.91720 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D18 D73 1 0.56493 0.56492 0.14568 -0.14567 0.13616 D82 D63 D54 D74 D85 1 -0.13616 -0.12923 0.12923 0.12453 -0.12453 Angle between quadratic step and forces= 55.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011599 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64594 0.00000 0.00000 0.00000 0.00000 2.64595 R2 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R3 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R4 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R5 2.79571 0.00000 0.00000 0.00000 0.00000 2.79571 R6 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R7 2.64162 0.00001 0.00000 0.00003 0.00003 2.64165 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 4.32854 0.00001 0.00000 0.00001 0.00001 4.32855 R10 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R11 4.32859 0.00001 0.00000 -0.00004 -0.00004 4.32855 R12 2.94493 0.00000 0.00000 -0.00001 -0.00001 2.94492 R13 2.86204 0.00000 0.00000 0.00000 0.00000 2.86205 R14 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06646 R15 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R16 2.86204 0.00000 0.00000 0.00000 0.00000 2.86205 R17 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R18 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R19 2.62935 0.00001 0.00000 0.00003 0.00003 2.62938 R20 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R21 2.65215 0.00000 0.00000 -0.00002 -0.00002 2.65213 R22 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R23 2.62935 0.00001 0.00000 0.00003 0.00003 2.62938 R24 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R25 2.05500 0.00000 0.00000 0.00001 0.00001 2.05500 A1 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A2 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 A3 2.27661 0.00001 0.00000 0.00003 0.00003 2.27664 A4 1.89914 0.00000 0.00000 0.00005 0.00005 1.89919 A5 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A6 2.12044 -0.00001 0.00000 -0.00003 -0.00003 2.12041 A7 2.27661 0.00001 0.00000 0.00004 0.00004 2.27664 A8 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A9 2.08127 0.00000 0.00000 0.00002 0.00002 2.08129 A10 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A11 2.20589 0.00000 0.00000 -0.00006 -0.00006 2.20583 A12 1.86688 0.00000 0.00000 -0.00001 -0.00001 1.86687 A13 1.58848 0.00000 0.00000 0.00008 0.00008 1.58856 A14 1.87252 0.00000 0.00000 0.00001 0.00001 1.87252 A15 2.08127 0.00000 0.00000 0.00002 0.00002 2.08129 A16 1.73304 0.00000 0.00000 -0.00001 -0.00001 1.73302 A17 2.20590 0.00000 0.00000 -0.00007 -0.00007 2.20583 A18 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A19 1.58846 0.00000 0.00000 0.00009 0.00009 1.58856 A20 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A21 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A22 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A23 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93408 A24 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A25 1.83987 0.00000 0.00000 0.00001 0.00001 1.83987 A26 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A27 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A28 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A29 1.85771 0.00000 0.00000 0.00003 0.00003 1.85773 A30 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93408 A31 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A32 1.73077 -0.00001 0.00000 -0.00005 -0.00005 1.73072 A33 1.65427 0.00001 0.00000 0.00010 0.00010 1.65437 A34 1.71676 0.00000 0.00000 -0.00007 -0.00007 1.71670 A35 2.08271 0.00000 0.00000 -0.00001 -0.00001 2.08270 A36 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A37 2.08814 0.00000 0.00000 0.00003 0.00003 2.08817 A38 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A39 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A40 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A41 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A42 2.08823 0.00000 0.00000 0.00002 0.00002 2.08825 A43 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A44 1.73075 -0.00001 0.00000 -0.00004 -0.00004 1.73072 A45 1.65426 0.00001 0.00000 0.00011 0.00011 1.65437 A46 1.71676 0.00000 0.00000 -0.00006 -0.00006 1.71670 A47 2.08272 0.00000 0.00000 -0.00002 -0.00002 2.08270 A48 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A49 2.08814 0.00000 0.00000 0.00003 0.00003 2.08817 D1 -0.12274 0.00001 0.00000 0.00041 0.00041 -0.12233 D2 3.03807 0.00000 0.00000 0.00045 0.00045 3.03852 D3 0.07470 0.00000 0.00000 -0.00025 -0.00025 0.07445 D4 2.73499 0.00000 0.00000 -0.00035 -0.00035 2.73464 D5 -1.86499 0.00000 0.00000 -0.00024 -0.00024 -1.86523 D6 -3.08843 0.00000 0.00000 -0.00029 -0.00029 -3.08872 D7 -0.42813 0.00000 0.00000 -0.00039 -0.00039 -0.42852 D8 1.25507 0.00000 0.00000 -0.00028 -0.00028 1.25479 D9 0.12274 -0.00001 0.00000 -0.00042 -0.00042 0.12233 D10 -3.03807 0.00000 0.00000 -0.00045 -0.00045 -3.03852 D11 -0.07471 0.00000 0.00000 0.00026 0.00026 -0.07445 D12 -2.73497 0.00000 0.00000 0.00033 0.00033 -2.73464 D13 1.86499 0.00000 0.00000 0.00024 0.00024 1.86523 D14 3.08842 0.00000 0.00000 0.00030 0.00030 3.08872 D15 0.42816 0.00000 0.00000 0.00036 0.00036 0.42852 D16 -1.25507 0.00000 0.00000 0.00028 0.00028 -1.25479 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -2.61597 0.00000 0.00000 0.00007 0.00007 -2.61590 D19 1.84607 0.00000 0.00000 -0.00002 -0.00002 1.84605 D20 2.61594 0.00000 0.00000 -0.00004 -0.00004 2.61590 D21 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D22 -1.82118 0.00000 0.00000 -0.00006 -0.00006 -1.82124 D23 -1.84607 0.00000 0.00000 0.00002 0.00002 -1.84605 D24 1.82115 0.00000 0.00000 0.00009 0.00009 1.82124 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.85183 0.00000 0.00000 0.00003 0.00003 -0.85180 D27 -2.95946 0.00000 0.00000 0.00003 0.00003 -2.95943 D28 1.21317 0.00000 0.00000 -0.00002 -0.00002 1.21315 D29 1.09232 0.00000 0.00000 0.00003 0.00003 1.09235 D30 -1.01530 0.00000 0.00000 0.00003 0.00003 -1.01528 D31 -3.12586 0.00000 0.00000 -0.00002 -0.00002 -3.12588 D32 -2.94399 0.00000 0.00000 -0.00001 -0.00001 -2.94400 D33 1.23157 0.00000 0.00000 -0.00001 -0.00001 1.23156 D34 -0.87899 0.00000 0.00000 -0.00006 -0.00006 -0.87904 D35 0.85184 0.00000 0.00000 -0.00003 -0.00003 0.85180 D36 2.95946 0.00000 0.00000 -0.00003 -0.00003 2.95943 D37 -1.21316 0.00000 0.00000 0.00001 0.00001 -1.21315 D38 -1.09232 0.00000 0.00000 -0.00003 -0.00003 -1.09235 D39 1.01531 0.00000 0.00000 -0.00003 -0.00003 1.01528 D40 3.12587 0.00000 0.00000 0.00001 0.00001 3.12588 D41 2.94400 0.00000 0.00000 0.00000 0.00000 2.94400 D42 -1.23156 0.00000 0.00000 0.00000 0.00000 -1.23156 D43 0.87900 0.00000 0.00000 0.00005 0.00005 0.87905 D44 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D45 2.06240 0.00000 0.00000 0.00006 0.00006 2.06246 D46 -2.19266 0.00000 0.00000 0.00006 0.00006 -2.19260 D47 2.19263 0.00000 0.00000 -0.00003 -0.00003 2.19260 D48 -2.02814 0.00000 0.00000 0.00001 0.00001 -2.02813 D49 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D50 -2.06244 0.00000 0.00000 -0.00002 -0.00002 -2.06246 D51 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D52 2.02810 0.00000 0.00000 0.00003 0.00003 2.02813 D53 1.17159 0.00000 0.00000 0.00003 0.00003 1.17162 D54 -0.58784 0.00000 0.00000 -0.00008 -0.00008 -0.58792 D55 2.98800 0.00000 0.00000 -0.00007 -0.00007 2.98793 D56 -1.02922 0.00001 0.00000 0.00008 0.00008 -1.02914 D57 -2.78865 0.00000 0.00000 -0.00003 -0.00003 -2.78868 D58 0.78719 0.00000 0.00000 -0.00002 -0.00002 0.78717 D59 -3.02104 0.00000 0.00000 0.00007 0.00007 -3.02097 D60 1.50272 0.00000 0.00000 -0.00004 -0.00004 1.50268 D61 -1.20463 0.00000 0.00000 -0.00003 -0.00003 -1.20466 D62 -1.17158 0.00000 0.00000 -0.00004 -0.00004 -1.17162 D63 0.58787 0.00000 0.00000 0.00005 0.00005 0.58792 D64 -2.98800 0.00000 0.00000 0.00007 0.00007 -2.98793 D65 3.02105 0.00000 0.00000 -0.00008 -0.00008 3.02097 D66 -1.50269 0.00000 0.00000 0.00001 0.00001 -1.50268 D67 1.20463 0.00000 0.00000 0.00003 0.00003 1.20466 D68 1.02923 -0.00001 0.00000 -0.00009 -0.00009 1.02914 D69 2.78868 0.00000 0.00000 0.00000 0.00000 2.78868 D70 -0.78719 0.00000 0.00000 0.00002 0.00002 -0.78717 D71 1.18210 0.00000 0.00000 -0.00006 -0.00006 1.18205 D72 -1.70696 0.00000 0.00000 -0.00016 -0.00016 -1.70712 D73 -0.62114 0.00000 0.00000 -0.00006 -0.00006 -0.62120 D74 2.77298 0.00000 0.00000 -0.00016 -0.00016 2.77282 D75 2.97015 0.00000 0.00000 -0.00006 -0.00006 2.97008 D76 0.08108 0.00000 0.00000 -0.00016 -0.00016 0.08092 D77 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D78 -2.89044 0.00000 0.00000 -0.00010 -0.00010 -2.89053 D79 2.89044 0.00000 0.00000 0.00009 0.00009 2.89053 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -1.18210 0.00000 0.00000 0.00005 0.00005 -1.18205 D82 0.62112 0.00000 0.00000 0.00007 0.00007 0.62120 D83 -2.97013 0.00000 0.00000 0.00005 0.00005 -2.97008 D84 1.70697 0.00000 0.00000 0.00014 0.00014 1.70712 D85 -2.77299 0.00000 0.00000 0.00017 0.00017 -2.77282 D86 -0.08106 0.00000 0.00000 0.00014 0.00014 -0.08092 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000589 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.525363D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4002 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4794 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2021 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4002 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2021 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3979 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,12) 2.2906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R11 R(5,15) 2.2906 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5584 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5145 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0935 -DE/DX = 0.0 ! ! R15 R(10,22) 1.0979 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5145 -DE/DX = 0.0 ! ! R17 R(11,17) 1.0979 -DE/DX = 0.0 ! ! R18 R(11,23) 1.0935 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3914 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0875 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4035 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0877 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3914 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0877 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.0564 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.4921 -DE/DX = 0.0 ! ! A3 A(5,1,9) 130.4402 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.8127 -DE/DX = 0.0 ! ! A5 A(2,3,4) 108.0565 -DE/DX = 0.0 ! ! A6 A(2,3,8) 121.4924 -DE/DX = 0.0 ! ! A7 A(4,3,8) 130.4399 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.287 -DE/DX = 0.0 ! ! A9 A(3,4,7) 119.2478 -DE/DX = 0.0 ! ! A10 A(3,4,12) 99.2961 -DE/DX = 0.0 ! ! A11 A(5,4,7) 126.3884 -DE/DX = 0.0 ! ! A12 A(5,4,12) 106.9646 -DE/DX = 0.0 ! ! A13 A(7,4,12) 91.0131 -DE/DX = 0.0 ! ! A14 A(1,5,4) 107.2874 -DE/DX = 0.0 ! ! A15 A(1,5,6) 119.2482 -DE/DX = 0.0 ! ! A16 A(1,5,15) 99.2957 -DE/DX = 0.0 ! ! A17 A(4,5,6) 126.3887 -DE/DX = 0.0 ! ! A18 A(4,5,15) 106.9639 -DE/DX = 0.0 ! ! A19 A(6,5,15) 91.0122 -DE/DX = 0.0 ! ! A20 A(11,10,15) 112.8483 -DE/DX = 0.0 ! ! A21 A(11,10,16) 111.685 -DE/DX = 0.0 ! ! A22 A(11,10,22) 109.2149 -DE/DX = 0.0 ! ! A23 A(15,10,16) 110.8156 -DE/DX = 0.0 ! ! A24 A(15,10,22) 106.4388 -DE/DX = 0.0 ! ! A25 A(16,10,22) 105.4166 -DE/DX = 0.0 ! ! A26 A(10,11,12) 112.8483 -DE/DX = 0.0 ! ! A27 A(10,11,17) 109.2149 -DE/DX = 0.0 ! ! A28 A(10,11,23) 111.6849 -DE/DX = 0.0 ! ! A29 A(12,11,17) 106.4387 -DE/DX = 0.0 ! ! A30 A(12,11,23) 110.8157 -DE/DX = 0.0 ! ! A31 A(17,11,23) 105.4167 -DE/DX = 0.0 ! ! A32 A(4,12,11) 99.1657 -DE/DX = 0.0 ! ! A33 A(4,12,13) 94.7827 -DE/DX = 0.0 ! ! A34 A(4,12,18) 98.3632 -DE/DX = 0.0 ! ! A35 A(11,12,13) 119.3304 -DE/DX = 0.0 ! ! A36 A(11,12,18) 116.112 -DE/DX = 0.0 ! ! A37 A(13,12,18) 119.6414 -DE/DX = 0.0 ! ! A38 A(12,13,14) 118.5765 -DE/DX = 0.0 ! ! A39 A(12,13,19) 120.1768 -DE/DX = 0.0 ! ! A40 A(14,13,19) 119.6464 -DE/DX = 0.0 ! ! A41 A(13,14,15) 118.5766 -DE/DX = 0.0 ! ! A42 A(13,14,20) 119.6465 -DE/DX = 0.0 ! ! A43 A(15,14,20) 120.1767 -DE/DX = 0.0 ! ! A44 A(5,15,10) 99.1649 -DE/DX = 0.0 ! ! A45 A(5,15,14) 94.7821 -DE/DX = 0.0 ! ! A46 A(5,15,21) 98.363 -DE/DX = 0.0 ! ! A47 A(10,15,14) 119.3308 -DE/DX = 0.0 ! ! A48 A(10,15,21) 116.112 -DE/DX = 0.0 ! ! A49 A(14,15,21) 119.6416 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -7.0326 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 174.0685 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 4.2798 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 156.7033 -DE/DX = 0.0 ! ! D5 D(2,1,5,15) -106.856 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -176.9538 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) -24.5303 -DE/DX = 0.0 ! ! D8 D(9,1,5,15) 71.9104 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 7.0328 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -174.0684 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -4.2804 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) -156.702 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) 106.8562 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 176.9534 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 24.5318 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) -71.91 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0003 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) -149.8839 -DE/DX = 0.0 ! ! D19 D(3,4,5,15) 105.772 -DE/DX = 0.0 ! ! D20 D(7,4,5,1) 149.8824 -DE/DX = 0.0 ! ! D21 D(7,4,5,6) -0.0017 -DE/DX = 0.0 ! ! D22 D(7,4,5,15) -104.3459 -DE/DX = 0.0 ! ! D23 D(12,4,5,1) -105.7718 -DE/DX = 0.0 ! ! D24 D(12,4,5,6) 104.344 -DE/DX = 0.0 ! ! D25 D(12,4,5,15) -0.0002 -DE/DX = 0.0 ! ! D26 D(3,4,12,11) -48.8063 -DE/DX = 0.0 ! ! D27 D(3,4,12,13) -169.5644 -DE/DX = 0.0 ! ! D28 D(3,4,12,18) 69.5095 -DE/DX = 0.0 ! ! D29 D(5,4,12,11) 62.5856 -DE/DX = 0.0 ! ! D30 D(5,4,12,13) -58.1725 -DE/DX = 0.0 ! ! D31 D(5,4,12,18) -179.0986 -DE/DX = 0.0 ! ! D32 D(7,4,12,11) -168.6782 -DE/DX = 0.0 ! ! D33 D(7,4,12,13) 70.5637 -DE/DX = 0.0 ! ! D34 D(7,4,12,18) -50.3624 -DE/DX = 0.0 ! ! D35 D(1,5,15,10) 48.8066 -DE/DX = 0.0 ! ! D36 D(1,5,15,14) 169.5648 -DE/DX = 0.0 ! ! D37 D(1,5,15,21) -69.5091 -DE/DX = 0.0 ! ! D38 D(4,5,15,10) -62.5854 -DE/DX = 0.0 ! ! D39 D(4,5,15,14) 58.1728 -DE/DX = 0.0 ! ! D40 D(4,5,15,21) 179.099 -DE/DX = 0.0 ! ! D41 D(6,5,15,10) 168.6786 -DE/DX = 0.0 ! ! D42 D(6,5,15,14) -70.5632 -DE/DX = 0.0 ! ! D43 D(6,5,15,21) 50.3629 -DE/DX = 0.0 ! ! D44 D(15,10,11,12) -0.001 -DE/DX = 0.0 ! ! D45 D(15,10,11,17) 118.1668 -DE/DX = 0.0 ! ! D46 D(15,10,11,23) -125.6303 -DE/DX = 0.0 ! ! D47 D(16,10,11,12) 125.6282 -DE/DX = 0.0 ! ! D48 D(16,10,11,17) -116.204 -DE/DX = 0.0 ! ! D49 D(16,10,11,23) -0.0011 -DE/DX = 0.0 ! ! D50 D(22,10,11,12) -118.169 -DE/DX = 0.0 ! ! D51 D(22,10,11,17) -0.0012 -DE/DX = 0.0 ! ! D52 D(22,10,11,23) 116.2017 -DE/DX = 0.0 ! ! D53 D(11,10,15,5) 67.127 -DE/DX = 0.0 ! ! D54 D(11,10,15,14) -33.6807 -DE/DX = 0.0 ! ! D55 D(11,10,15,21) 171.1996 -DE/DX = 0.0 ! ! D56 D(16,10,15,5) -58.9699 -DE/DX = 0.0 ! ! D57 D(16,10,15,14) -159.7776 -DE/DX = 0.0 ! ! D58 D(16,10,15,21) 45.1027 -DE/DX = 0.0 ! ! D59 D(22,10,15,5) -173.0926 -DE/DX = 0.0 ! ! D60 D(22,10,15,14) 86.0997 -DE/DX = 0.0 ! ! D61 D(22,10,15,21) -69.02 -DE/DX = 0.0 ! ! D62 D(10,11,12,4) -67.1264 -DE/DX = 0.0 ! ! D63 D(10,11,12,13) 33.6825 -DE/DX = 0.0 ! ! D64 D(10,11,12,18) -171.1995 -DE/DX = 0.0 ! ! D65 D(17,11,12,4) 173.0934 -DE/DX = 0.0 ! ! D66 D(17,11,12,13) -86.0978 -DE/DX = 0.0 ! ! D67 D(17,11,12,18) 69.0202 -DE/DX = 0.0 ! ! D68 D(23,11,12,4) 58.9705 -DE/DX = 0.0 ! ! D69 D(23,11,12,13) 159.7794 -DE/DX = 0.0 ! ! D70 D(23,11,12,18) -45.1026 -DE/DX = 0.0 ! ! D71 D(4,12,13,14) 67.7296 -DE/DX = 0.0 ! ! D72 D(4,12,13,19) -97.8017 -DE/DX = 0.0 ! ! D73 D(11,12,13,14) -35.5888 -DE/DX = 0.0 ! ! D74 D(11,12,13,19) 158.8799 -DE/DX = 0.0 ! ! D75 D(18,12,13,14) 170.1769 -DE/DX = 0.0 ! ! D76 D(18,12,13,19) 4.6456 -DE/DX = 0.0 ! ! D77 D(12,13,14,15) 0.0003 -DE/DX = 0.0 ! ! D78 D(12,13,14,20) -165.6099 -DE/DX = 0.0 ! ! D79 D(19,13,14,15) 165.6101 -DE/DX = 0.0 ! ! D80 D(19,13,14,20) -0.0001 -DE/DX = 0.0 ! ! D81 D(13,14,15,5) -67.7294 -DE/DX = 0.0 ! ! D82 D(13,14,15,10) 35.5878 -DE/DX = 0.0 ! ! D83 D(13,14,15,21) -170.1761 -DE/DX = 0.0 ! ! D84 D(20,14,15,5) 97.8024 -DE/DX = 0.0 ! ! D85 D(20,14,15,10) -158.8804 -DE/DX = 0.0 ! ! 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0000784,0.00000906,-0.00001070,-0.00000374,-0.00000893,-0.00000820,0.0 0000056,-0.00000758,0.00000811,0.00000060,-0.00000618,-0.00000462,0.00 000260,-0.00000579,0.00000476,0.00000204,0.00000120,0.00000470,-0.0000 0963,0.00000189,-0.00000587,-0.00000926,-0.00000047,0.00000086,0.00000 004,-0.00000015,-0.00000054,-0.00000014,0.00000720,0.00000064,-0.00000 332,0.00000247,0.00000740,0.00000633,0.00000331,-0.00000723,0.00000600 ,0.00000618,-0.00000160,-0.00000374,0.00000441,-0.00000374,0.00000324, 0.00000202,-0.00000100,-0.00000063,-0.00000535,-0.00000095,0.00000090, 0.00000182,-0.00000148,0.00000068,0.00000183,0.00000139,0.00000083,-0. 00000512,0.00000170,0.00000091,0.00000224,0.00000099,-0.00000069,0.000 00389,0.00000355,0.00000310|||@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 9 minutes 8.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 15:15:30 2013.