Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11072. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endoTS3.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=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=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=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 -0.1444 0.09025 0. C -0.57169 0.73909 1.12704 C 0.9191 0.6872 -0.88853 C 0.91881 2.22905 -0.88555 C -0.57311 2.16969 1.12866 H 1.902 0.32194 -0.51868 H 0.83698 0.30445 -1.92279 H 0.83838 2.6157 -1.9185 H 1.90085 2.59326 -0.51236 H -1.08028 0.21101 1.92844 H -1.08329 2.69494 1.93093 C -0.14653 2.82203 0.00341 C -1.79665 2.14542 -1.28474 C -1.79697 0.76716 -1.28484 O -2.90635 2.62143 -0.55402 O -2.90639 0.29174 -0.55329 C -3.57443 1.45675 0.00434 H -0.30429 3.89441 -0.11115 H -0.30025 -0.98214 -0.11719 H -1.40943 0.02184 -1.94974 H -1.40832 2.89048 -1.9495 H -4.61343 1.45682 -0.34824 H -3.42884 1.45694 1.09238 Add virtual bond connecting atoms C13 and C12 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H20 and C1 Dist= 4.39D+00. Add virtual bond connecting atoms H20 and H7 Dist= 4.28D+00. Add virtual bond connecting atoms H21 and H8 Dist= 4.28D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3689 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5089 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.09 calculate D2E/DX2 analytically ! ! R5 R(1,20) 2.3252 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.4306 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0862 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5419 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.1119 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.1059 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1059 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.1119 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.5089 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0862 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.3688 calculate D2E/DX2 analytically ! ! R16 R(7,20) 2.2643 calculate D2E/DX2 analytically ! ! R17 R(8,21) 2.2637 calculate D2E/DX2 analytically ! ! R18 R(12,13) 2.2 calculate D2E/DX2 analytically ! ! R19 R(12,18) 1.09 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.3783 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.4114 calculate D2E/DX2 analytically ! ! R22 R(13,21) 1.0714 calculate D2E/DX2 analytically ! ! R23 R(14,16) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.0713 calculate D2E/DX2 analytically ! ! R25 R(15,17) 1.4542 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.4541 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.0972 calculate D2E/DX2 analytically ! ! R28 R(17,23) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.1517 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 95.7697 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 120.68 calculate D2E/DX2 analytically ! ! A4 A(2,1,20) 122.3115 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 93.6582 calculate D2E/DX2 analytically ! ! A6 A(3,1,19) 115.2578 calculate D2E/DX2 analytically ! ! A7 A(3,1,20) 84.3371 calculate D2E/DX2 analytically ! ! A8 A(14,1,19) 97.6158 calculate D2E/DX2 analytically ! ! A9 A(19,1,20) 78.6447 calculate D2E/DX2 analytically ! ! A10 A(1,2,5) 118.375 calculate D2E/DX2 analytically ! ! A11 A(1,2,10) 121.5462 calculate D2E/DX2 analytically ! ! A12 A(5,2,10) 119.0046 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 113.2247 calculate D2E/DX2 analytically ! ! A14 A(1,3,6) 107.2901 calculate D2E/DX2 analytically ! ! A15 A(1,3,7) 111.1897 calculate D2E/DX2 analytically ! ! A16 A(4,3,6) 109.1489 calculate D2E/DX2 analytically ! ! A17 A(4,3,7) 110.3594 calculate D2E/DX2 analytically ! ! A18 A(6,3,7) 105.2508 calculate D2E/DX2 analytically ! ! A19 A(3,4,8) 110.3553 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 109.15 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 113.2196 calculate D2E/DX2 analytically ! ! A22 A(8,4,9) 105.2605 calculate D2E/DX2 analytically ! ! A23 A(8,4,12) 111.1948 calculate D2E/DX2 analytically ! ! A24 A(9,4,12) 107.2844 calculate D2E/DX2 analytically ! ! A25 A(2,5,11) 119.0041 calculate D2E/DX2 analytically ! ! A26 A(2,5,12) 118.3805 calculate D2E/DX2 analytically ! ! A27 A(11,5,12) 121.5402 calculate D2E/DX2 analytically ! ! A28 A(3,7,20) 97.3545 calculate D2E/DX2 analytically ! ! A29 A(4,8,21) 97.3204 calculate D2E/DX2 analytically ! ! A30 A(4,12,5) 121.1341 calculate D2E/DX2 analytically ! ! A31 A(4,12,13) 93.6548 calculate D2E/DX2 analytically ! ! A32 A(4,12,18) 115.2719 calculate D2E/DX2 analytically ! ! A33 A(5,12,13) 95.7977 calculate D2E/DX2 analytically ! ! A34 A(5,12,18) 120.6756 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 97.6131 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 107.9248 calculate D2E/DX2 analytically ! ! A37 A(12,13,15) 100.5363 calculate D2E/DX2 analytically ! ! A38 A(12,13,21) 82.9671 calculate D2E/DX2 analytically ! ! A39 A(14,13,15) 109.7015 calculate D2E/DX2 analytically ! ! A40 A(14,13,21) 134.0649 calculate D2E/DX2 analytically ! ! A41 A(15,13,21) 111.8197 calculate D2E/DX2 analytically ! ! A42 A(1,14,13) 107.9067 calculate D2E/DX2 analytically ! ! A43 A(1,14,16) 100.6087 calculate D2E/DX2 analytically ! ! A44 A(13,14,16) 109.6939 calculate D2E/DX2 analytically ! ! A45 A(13,14,20) 134.079 calculate D2E/DX2 analytically ! ! A46 A(16,14,20) 111.8192 calculate D2E/DX2 analytically ! ! A47 A(13,15,17) 106.8521 calculate D2E/DX2 analytically ! ! A48 A(14,16,17) 106.8586 calculate D2E/DX2 analytically ! ! A49 A(15,17,16) 106.4616 calculate D2E/DX2 analytically ! ! A50 A(15,17,22) 108.1569 calculate D2E/DX2 analytically ! ! A51 A(15,17,23) 108.6334 calculate D2E/DX2 analytically ! ! A52 A(16,17,22) 108.1716 calculate D2E/DX2 analytically ! ! A53 A(16,17,23) 108.6205 calculate D2E/DX2 analytically ! ! A54 A(22,17,23) 116.3661 calculate D2E/DX2 analytically ! ! A55 A(1,20,7) 56.3983 calculate D2E/DX2 analytically ! ! A56 A(7,20,14) 105.3466 calculate D2E/DX2 analytically ! ! A57 A(8,21,13) 105.4758 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 31.7807 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) -160.1913 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) -66.0365 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,10) 101.9915 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,5) -168.4421 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,10) -0.4141 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,5) -72.4528 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,10) 95.5752 calculate D2E/DX2 analytically ! ! D9 D(2,1,3,4) -30.2097 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,6) 90.2821 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,7) -155.1267 calculate D2E/DX2 analytically ! ! D12 D(14,1,3,4) 68.7858 calculate D2E/DX2 analytically ! ! D13 D(14,1,3,6) -170.7225 calculate D2E/DX2 analytically ! ! D14 D(14,1,3,7) -56.1313 calculate D2E/DX2 analytically ! ! D15 D(19,1,3,4) 168.981 calculate D2E/DX2 analytically ! ! D16 D(19,1,3,6) -70.5272 calculate D2E/DX2 analytically ! ! D17 D(19,1,3,7) 44.064 calculate D2E/DX2 analytically ! ! D18 D(20,1,3,4) 94.3811 calculate D2E/DX2 analytically ! ! D19 D(20,1,3,6) -145.1272 calculate D2E/DX2 analytically ! ! D20 D(20,1,3,7) -30.536 calculate D2E/DX2 analytically ! ! D21 D(2,1,14,13) 57.7713 calculate D2E/DX2 analytically ! ! D22 D(2,1,14,16) -57.1157 calculate D2E/DX2 analytically ! ! D23 D(3,1,14,13) -64.0628 calculate D2E/DX2 analytically ! ! D24 D(3,1,14,16) -178.9498 calculate D2E/DX2 analytically ! ! D25 D(19,1,14,13) 179.8386 calculate D2E/DX2 analytically ! ! D26 D(19,1,14,16) 64.9516 calculate D2E/DX2 analytically ! ! D27 D(2,1,20,7) 139.6578 calculate D2E/DX2 analytically ! ! D28 D(3,1,20,7) 16.1278 calculate D2E/DX2 analytically ! ! D29 D(19,1,20,7) -101.0825 calculate D2E/DX2 analytically ! ! D30 D(1,2,5,11) 168.3004 calculate D2E/DX2 analytically ! ! D31 D(1,2,5,12) -0.0315 calculate D2E/DX2 analytically ! ! D32 D(10,2,5,11) -0.0381 calculate D2E/DX2 analytically ! ! D33 D(10,2,5,12) -168.37 calculate D2E/DX2 analytically ! ! D34 D(1,3,4,8) -125.4666 calculate D2E/DX2 analytically ! ! D35 D(1,3,4,9) 119.3181 calculate D2E/DX2 analytically ! ! D36 D(1,3,4,12) -0.1024 calculate D2E/DX2 analytically ! ! D37 D(6,3,4,8) 115.1032 calculate D2E/DX2 analytically ! ! D38 D(6,3,4,9) -0.1121 calculate D2E/DX2 analytically ! ! D39 D(6,3,4,12) -119.5326 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,8) -0.1021 calculate D2E/DX2 analytically ! ! D41 D(7,3,4,9) -115.3173 calculate D2E/DX2 analytically ! ! D42 D(7,3,4,12) 125.2621 calculate D2E/DX2 analytically ! ! D43 D(1,3,7,20) 31.5677 calculate D2E/DX2 analytically ! ! D44 D(4,3,7,20) -94.943 calculate D2E/DX2 analytically ! ! D45 D(6,3,7,20) 147.4225 calculate D2E/DX2 analytically ! ! D46 D(3,4,8,21) 94.7635 calculate D2E/DX2 analytically ! ! D47 D(9,4,8,21) -147.5973 calculate D2E/DX2 analytically ! ! D48 D(12,4,8,21) -31.7412 calculate D2E/DX2 analytically ! ! D49 D(3,4,12,5) 30.3588 calculate D2E/DX2 analytically ! ! D50 D(3,4,12,13) -68.6647 calculate D2E/DX2 analytically ! ! D51 D(3,4,12,18) -168.8574 calculate D2E/DX2 analytically ! ! D52 D(8,4,12,5) 155.2705 calculate D2E/DX2 analytically ! ! D53 D(8,4,12,13) 56.247 calculate D2E/DX2 analytically ! ! D54 D(8,4,12,18) -43.9457 calculate D2E/DX2 analytically ! ! D55 D(9,4,12,5) -90.1273 calculate D2E/DX2 analytically ! ! D56 D(9,4,12,13) 170.8492 calculate D2E/DX2 analytically ! ! D57 D(9,4,12,18) 70.6565 calculate D2E/DX2 analytically ! ! D58 D(2,5,12,4) -31.7889 calculate D2E/DX2 analytically ! ! D59 D(2,5,12,13) 66.0385 calculate D2E/DX2 analytically ! ! D60 D(2,5,12,18) 168.4575 calculate D2E/DX2 analytically ! ! D61 D(11,5,12,4) 160.1891 calculate D2E/DX2 analytically ! ! D62 D(11,5,12,13) -101.9835 calculate D2E/DX2 analytically ! ! D63 D(11,5,12,18) 0.4355 calculate D2E/DX2 analytically ! ! D64 D(3,7,20,1) -22.3528 calculate D2E/DX2 analytically ! ! D65 D(3,7,20,14) 30.0048 calculate D2E/DX2 analytically ! ! D66 D(4,8,21,13) -29.6955 calculate D2E/DX2 analytically ! ! D67 D(4,12,13,14) 64.2525 calculate D2E/DX2 analytically ! ! D68 D(4,12,13,15) 179.1223 calculate D2E/DX2 analytically ! ! D69 D(4,12,13,21) -69.9014 calculate D2E/DX2 analytically ! ! D70 D(5,12,13,14) -57.5671 calculate D2E/DX2 analytically ! ! D71 D(5,12,13,15) 57.3027 calculate D2E/DX2 analytically ! ! D72 D(5,12,13,21) 168.279 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,14) -179.6355 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,15) -64.7657 calculate D2E/DX2 analytically ! ! D75 D(18,12,13,21) 46.2106 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,1) -0.1159 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,16) 108.6164 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,20) -97.7294 calculate D2E/DX2 analytically ! ! D79 D(15,13,14,1) -108.7767 calculate D2E/DX2 analytically ! ! D80 D(15,13,14,16) -0.0444 calculate D2E/DX2 analytically ! ! D81 D(15,13,14,20) 153.6097 calculate D2E/DX2 analytically ! ! D82 D(21,13,14,1) 97.5843 calculate D2E/DX2 analytically ! ! D83 D(21,13,14,16) -153.6834 calculate D2E/DX2 analytically ! ! D84 D(21,13,14,20) -0.0293 calculate D2E/DX2 analytically ! ! D85 D(12,13,15,17) -109.4354 calculate D2E/DX2 analytically ! ! D86 D(14,13,15,17) 4.0873 calculate D2E/DX2 analytically ! ! D87 D(21,13,15,17) 163.9862 calculate D2E/DX2 analytically ! ! D88 D(12,13,21,8) 44.4801 calculate D2E/DX2 analytically ! ! D89 D(14,13,21,8) -63.7093 calculate D2E/DX2 analytically ! ! D90 D(15,13,21,8) 143.0531 calculate D2E/DX2 analytically ! ! D91 D(1,14,16,17) 109.5165 calculate D2E/DX2 analytically ! ! D92 D(13,14,16,17) -4.0173 calculate D2E/DX2 analytically ! ! D93 D(20,14,16,17) -163.9325 calculate D2E/DX2 analytically ! ! D94 D(13,14,20,7) 63.4959 calculate D2E/DX2 analytically ! ! D95 D(16,14,20,7) -143.2525 calculate D2E/DX2 analytically ! ! D96 D(13,15,17,16) -6.3941 calculate D2E/DX2 analytically ! ! D97 D(13,15,17,22) -122.4431 calculate D2E/DX2 analytically ! ! D98 D(13,15,17,23) 110.4135 calculate D2E/DX2 analytically ! ! D99 D(14,16,17,15) 6.3687 calculate D2E/DX2 analytically ! ! D100 D(14,16,17,22) 122.4078 calculate D2E/DX2 analytically ! ! D101 D(14,16,17,23) -110.4476 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144404 0.090253 0.000000 2 6 0 -0.571688 0.739092 1.127040 3 6 0 0.919099 0.687201 -0.888531 4 6 0 0.918811 2.229051 -0.885546 5 6 0 -0.573110 2.169691 1.128659 6 1 0 1.902001 0.321940 -0.518675 7 1 0 0.836978 0.304451 -1.922785 8 1 0 0.838384 2.615704 -1.918498 9 1 0 1.900851 2.593264 -0.512355 10 1 0 -1.080283 0.211013 1.928441 11 1 0 -1.083293 2.694939 1.930927 12 6 0 -0.146531 2.822030 0.003410 13 6 0 -1.796649 2.145416 -1.284742 14 6 0 -1.796971 0.767162 -1.284841 15 8 0 -2.906351 2.621426 -0.554019 16 8 0 -2.906389 0.291739 -0.553287 17 6 0 -3.574432 1.456754 0.004339 18 1 0 -0.304294 3.894413 -0.111154 19 1 0 -0.300249 -0.982139 -0.117188 20 1 0 -1.409430 0.021836 -1.949740 21 1 0 -1.408322 2.890478 -1.949504 22 1 0 -4.613426 1.456823 -0.348244 23 1 0 -3.428842 1.456943 1.092377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368862 0.000000 3 C 1.508931 2.507522 0.000000 4 C 2.547366 2.914115 1.541853 0.000000 5 C 2.404521 1.430601 2.914364 2.507264 0.000000 6 H 2.123788 3.000255 1.111893 2.176770 3.500581 7 H 2.169353 3.387430 1.105858 2.187841 3.844318 8 H 3.320303 3.845163 2.187800 1.105875 3.387685 9 H 3.272711 3.498431 2.176792 1.111902 2.998804 10 H 2.146937 1.086177 3.487064 3.998422 2.175614 11 H 3.375556 2.175617 3.998741 3.486831 1.086189 12 C 2.731780 2.404565 2.547277 1.508914 1.368832 13 C 2.933287 3.048765 3.107839 2.745920 2.705946 14 C 2.200000 2.705416 2.745996 3.109988 3.047935 15 O 3.787100 3.437992 4.299674 3.859499 2.911955 16 O 2.824055 2.911091 3.860458 4.300666 3.435089 17 C 3.692213 3.285113 4.645562 4.645166 3.283338 18 H 3.809141 3.400099 3.519547 2.206604 2.141043 19 H 1.089975 2.141126 2.206462 3.519691 3.400091 20 H 2.325179 3.268462 2.644035 3.380091 3.845680 21 H 3.638587 3.846237 3.375942 2.642923 3.269893 22 H 4.686251 4.362023 5.611868 5.611655 4.360456 23 H 3.721379 2.946157 4.839534 4.838431 2.943558 6 7 8 9 10 6 H 0.000000 7 H 1.762414 0.000000 8 H 2.890007 2.311257 0.000000 9 H 2.271333 2.891332 1.762549 0.000000 10 H 3.859365 4.303088 4.925724 4.529875 0.000000 11 H 4.532511 4.924730 4.303161 3.858119 2.483929 12 C 3.274066 3.318994 2.169414 2.123704 3.375655 13 C 4.194274 3.276010 2.750676 3.803769 3.818330 14 C 3.803633 2.749320 3.280812 4.195864 3.338881 15 O 5.330022 4.610250 3.985584 4.807465 3.912445 16 O 4.808609 3.986036 4.613885 5.329939 3.082232 17 C 5.617176 4.949964 4.951102 5.615813 3.387450 18 H 4.218575 4.179992 2.491446 2.591643 4.281301 19 H 2.590699 2.491742 4.181588 4.217168 2.493324 20 H 3.619887 2.264276 3.432462 4.431284 3.896718 21 H 4.427516 3.424854 2.263659 3.619994 4.724997 22 H 6.615723 5.789132 5.790590 6.614698 4.383884 23 H 5.683450 5.349454 5.349515 5.680847 2.786947 11 12 13 14 15 11 H 0.000000 12 C 2.146857 0.000000 13 C 3.339368 2.200007 0.000000 14 C 3.816651 2.933603 1.378254 0.000000 15 O 3.082840 2.822689 1.411375 2.281035 0.000000 16 O 3.907732 3.785380 2.280936 1.411385 2.329687 17 C 3.383876 3.689781 2.301412 2.301497 1.454152 18 H 2.493125 1.089963 2.581361 3.658596 2.930414 19 H 4.281219 3.809183 3.658414 2.581404 4.468587 20 H 4.723497 3.640164 2.258706 1.071349 3.308576 21 H 3.898926 2.326086 1.071365 2.258605 2.064911 22 H 4.380570 4.684080 3.047199 3.047173 2.076716 23 H 2.781618 3.717913 2.964582 2.964788 2.083180 16 17 18 19 20 16 O 0.000000 17 C 1.454128 0.000000 18 H 4.466054 4.080358 0.000000 19 H 2.933413 4.084512 4.876557 0.000000 20 H 2.064901 3.250330 4.427028 2.365691 0.000000 21 H 3.308636 3.250400 2.367761 4.425197 2.868642 22 H 2.076882 1.097189 4.956478 4.960385 3.858700 23 H 2.082995 1.097735 4.141563 4.147320 3.923268 21 22 23 21 H 0.000000 22 H 3.859027 0.000000 23 H 3.923081 1.865108 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017146 1.366148 0.313855 2 6 0 -0.589862 0.717309 1.440895 3 6 0 -2.080649 0.769200 -0.574676 4 6 0 -2.080361 -0.772650 -0.571691 5 6 0 -0.588440 -0.713290 1.442514 6 1 0 -3.063551 1.134461 -0.204820 7 1 0 -1.998528 1.151950 -1.608930 8 1 0 -1.999934 -1.159303 -1.604643 9 1 0 -3.062401 -1.136863 -0.198500 10 1 0 -0.081267 1.245388 2.242296 11 1 0 -0.078257 -1.238538 2.244782 12 6 0 -1.015019 -1.365629 0.317265 13 6 0 0.635099 -0.689015 -0.970887 14 6 0 0.635421 0.689239 -0.970986 15 8 0 1.744801 -1.165025 -0.240164 16 8 0 1.744839 1.164662 -0.239432 17 6 0 2.412882 -0.000353 0.318194 18 1 0 -0.857256 -2.438012 0.202701 19 1 0 -0.861301 2.438540 0.196667 20 1 0 0.247880 1.434565 -1.635885 21 1 0 0.246772 -1.434077 -1.635649 22 1 0 3.451876 -0.000422 -0.034389 23 1 0 2.267292 -0.000542 1.406232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9508592 1.0793328 0.9899980 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0470612673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856280623049E-02 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=7.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.52D-04 Max=2.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.97D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.88D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.44D-07 Max=5.19D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=9.69D-08 Max=7.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.27D-08 Max=9.56D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=9.79D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16761 -1.08728 -1.05798 -0.96540 -0.95410 Alpha occ. eigenvalues -- -0.94910 -0.87041 -0.80280 -0.79110 -0.76393 Alpha occ. eigenvalues -- -0.65925 -0.63370 -0.62284 -0.60041 -0.58295 Alpha occ. eigenvalues -- -0.56830 -0.55523 -0.53055 -0.50637 -0.49872 Alpha occ. eigenvalues -- -0.49243 -0.48470 -0.46347 -0.46266 -0.44429 Alpha occ. eigenvalues -- -0.43078 -0.42321 -0.39010 -0.31165 -0.30040 Alpha virt. eigenvalues -- 0.01777 0.02413 0.06102 0.08300 0.08725 Alpha virt. eigenvalues -- 0.11203 0.14364 0.14854 0.16305 0.17150 Alpha virt. eigenvalues -- 0.17250 0.18320 0.18441 0.18887 0.19174 Alpha virt. eigenvalues -- 0.20442 0.20845 0.20894 0.21236 0.21755 Alpha virt. eigenvalues -- 0.22040 0.22664 0.23051 0.23508 0.24077 Alpha virt. eigenvalues -- 0.24167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.104690 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171393 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.262690 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.262731 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.171692 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857352 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870974 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870968 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857322 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856767 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856776 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.104470 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.002017 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.001931 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.421509 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.421503 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.787260 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866735 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.866773 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.819061 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.819060 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.872673 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873655 Mulliken charges: 1 1 C -0.104690 2 C -0.171393 3 C -0.262690 4 C -0.262731 5 C -0.171692 6 H 0.142648 7 H 0.129026 8 H 0.129032 9 H 0.142678 10 H 0.143233 11 H 0.143224 12 C -0.104470 13 C -0.002017 14 C -0.001931 15 O -0.421509 16 O -0.421503 17 C 0.212740 18 H 0.133265 19 H 0.133227 20 H 0.180939 21 H 0.180940 22 H 0.127327 23 H 0.126345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028538 2 C -0.028160 3 C 0.008985 4 C 0.008979 5 C -0.028468 12 C 0.028795 13 C 0.178922 14 C 0.179008 15 O -0.421509 16 O -0.421503 17 C 0.466413 APT charges: 1 1 C -0.104690 2 C -0.171393 3 C -0.262690 4 C -0.262731 5 C -0.171692 6 H 0.142648 7 H 0.129026 8 H 0.129032 9 H 0.142678 10 H 0.143233 11 H 0.143224 12 C -0.104470 13 C -0.002017 14 C -0.001931 15 O -0.421509 16 O -0.421503 17 C 0.212740 18 H 0.133265 19 H 0.133227 20 H 0.180939 21 H 0.180940 22 H 0.127327 23 H 0.126345 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028538 2 C -0.028160 3 C 0.008985 4 C 0.008979 5 C -0.028468 12 C 0.028795 13 C 0.178922 14 C 0.179008 15 O -0.421509 16 O -0.421503 17 C 0.466413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1326 Y= -0.0007 Z= -0.8294 Tot= 1.4038 N-N= 3.820470612673D+02 E-N=-6.878296657992D+02 KE=-3.753815063697D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.770 -0.014 81.903 7.676 0.005 64.938 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 0.013643545 -0.005636469 0.010627605 2 6 0.000019779 0.000072126 -0.000013723 3 6 -0.000007398 0.000019690 0.000005676 4 6 -0.000018019 -0.000030652 -0.000015798 5 6 -0.000010604 -0.000077057 0.000026253 6 1 0.000001912 -0.000005683 0.000004797 7 1 -0.000002445 -0.000006204 -0.000007974 8 1 0.000002851 0.000009157 0.000007337 9 1 0.000002071 0.000007418 -0.000004939 10 1 -0.000007839 -0.000021948 0.000001998 11 1 0.000004400 0.000014937 0.000010966 12 6 0.013644030 0.005643013 0.010617536 13 6 -0.013639275 -0.005545935 -0.010634339 14 6 -0.013660666 0.005576463 -0.010602456 15 8 0.000008390 -0.000013556 0.000000368 16 8 0.000004226 -0.000019923 -0.000039259 17 6 -0.000008906 0.000016256 -0.000000278 18 1 -0.000001822 -0.000013353 -0.000014665 19 1 0.000005298 0.000014340 0.000009863 20 1 0.000005704 0.000006664 0.000003006 21 1 0.000008753 -0.000006717 0.000013160 22 1 0.000006831 -0.000008751 0.000005905 23 1 -0.000000816 0.000006184 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.013660666 RMS 0.004376512 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014915285 RMS 0.001612281 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 --- -0.02911 0.00076 0.00240 0.00447 0.00476 Eigenvalues --- 0.00578 0.00852 0.00935 0.01132 0.01262 Eigenvalues --- 0.01477 0.01582 0.01714 0.01912 0.02073 Eigenvalues --- 0.02263 0.02378 0.02520 0.02780 0.02946 Eigenvalues --- 0.03142 0.03484 0.03933 0.04498 0.04874 Eigenvalues --- 0.04992 0.05180 0.05433 0.05698 0.05820 Eigenvalues --- 0.06738 0.07128 0.08511 0.08874 0.08905 Eigenvalues --- 0.10218 0.10246 0.10429 0.11771 0.18671 Eigenvalues --- 0.20967 0.21748 0.22634 0.23075 0.23841 Eigenvalues --- 0.24080 0.25114 0.25451 0.26338 0.26466 Eigenvalues --- 0.26704 0.27580 0.28106 0.29345 0.30032 Eigenvalues --- 0.30482 0.32192 0.33103 0.36080 0.42072 Eigenvalues --- 0.53131 0.53306 0.60551 Eigenvectors required to have negative eigenvalues: R18 R3 D81 R5 D83 1 -0.53070 -0.48259 -0.19507 -0.17964 0.17375 D78 D93 D82 D94 D58 1 -0.15457 0.14717 0.14593 0.13484 -0.12962 RFO step: Lambda0=8.912657302D-03 Lambda=-3.05845759D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.891 Iteration 1 RMS(Cart)= 0.02294645 RMS(Int)= 0.00151231 Iteration 2 RMS(Cart)= 0.00112118 RMS(Int)= 0.00093669 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00093669 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58677 0.00093 0.00000 0.03115 0.03137 2.61815 R2 2.85147 -0.00066 0.00000 0.00359 0.00303 2.85450 R3 4.15740 0.01169 0.00000 -0.14841 -0.15009 4.00731 R4 2.05975 -0.00002 0.00000 -0.00047 -0.00047 2.05928 R5 4.39395 0.00541 0.00000 0.02306 0.02362 4.41758 R6 2.70344 0.00137 0.00000 -0.03769 -0.03717 2.66627 R7 2.05258 0.00002 0.00000 -0.00040 -0.00040 2.05217 R8 2.91368 0.00050 0.00000 0.00156 0.00207 2.91575 R9 2.10117 0.00001 0.00000 -0.00176 -0.00176 2.09941 R10 2.08977 0.00012 0.00000 0.00000 -0.00009 2.08968 R11 2.08980 0.00104 0.00000 0.00003 -0.00016 2.08964 R12 2.10119 0.00000 0.00000 -0.00167 -0.00167 2.09952 R13 2.85143 -0.00052 0.00000 0.00348 0.00232 2.85376 R14 2.05260 0.00001 0.00000 -0.00048 -0.00048 2.05212 R15 2.58672 0.00044 0.00000 0.03072 0.03099 2.61770 R16 4.27886 0.00092 0.00000 0.07937 0.08034 4.35920 R17 4.27769 0.00258 0.00000 0.08708 0.08823 4.36592 R18 4.15741 0.01492 0.00000 -0.13860 -0.13937 4.01804 R19 2.05973 -0.00001 0.00000 -0.00061 -0.00061 2.05912 R20 2.60452 -0.00144 0.00000 0.03356 0.03318 2.63770 R21 2.66711 0.00012 0.00000 0.00066 0.00088 2.66799 R22 2.02459 0.00057 0.00000 0.00362 0.00399 2.02858 R23 2.66713 0.00016 0.00000 0.00150 0.00171 2.66884 R24 2.02456 -0.00110 0.00000 0.00158 0.00227 2.02683 R25 2.74795 -0.00036 0.00000 -0.00231 -0.00284 2.74511 R26 2.74790 -0.00034 0.00000 -0.00250 -0.00302 2.74488 R27 2.07339 -0.00001 0.00000 0.00008 0.00008 2.07346 R28 2.07442 0.00000 0.00000 0.00028 0.00028 2.07470 A1 2.11450 -0.00038 0.00000 -0.01962 -0.02138 2.09311 A2 1.67150 0.00104 0.00000 0.04280 0.04404 1.71554 A3 2.10626 0.00023 0.00000 -0.01040 -0.01144 2.09482 A4 2.13474 0.00000 0.00000 0.04749 0.04719 2.18193 A5 1.63464 -0.00092 0.00000 0.02563 0.02559 1.66023 A6 2.01163 0.00022 0.00000 0.00359 0.00290 2.01453 A7 1.47196 -0.00031 0.00000 0.01812 0.01836 1.49032 A8 1.70372 -0.00040 0.00000 0.00855 0.00790 1.71162 A9 1.37261 0.00023 0.00000 0.01230 0.01289 1.38550 A10 2.06603 0.00040 0.00000 -0.00790 -0.00864 2.05739 A11 2.12138 -0.00020 0.00000 -0.01004 -0.00967 2.11172 A12 2.07702 -0.00016 0.00000 0.01835 0.01868 2.09570 A13 1.97614 0.00011 0.00000 -0.01008 -0.01074 1.96541 A14 1.87257 -0.00005 0.00000 0.00631 0.00642 1.87898 A15 1.94063 -0.00043 0.00000 -0.00208 -0.00237 1.93826 A16 1.90501 -0.00011 0.00000 0.00248 0.00273 1.90774 A17 1.92613 0.00041 0.00000 0.00145 0.00192 1.92805 A18 1.83697 0.00006 0.00000 0.00318 0.00329 1.84026 A19 1.92606 -0.00039 0.00000 0.00069 0.00123 1.92730 A20 1.90503 -0.00025 0.00000 0.00201 0.00229 1.90731 A21 1.97605 0.00085 0.00000 -0.00900 -0.00941 1.96665 A22 1.83714 0.00058 0.00000 0.00422 0.00441 1.84156 A23 1.94071 -0.00019 0.00000 -0.00200 -0.00256 1.93815 A24 1.87247 -0.00063 0.00000 0.00531 0.00525 1.87771 A25 2.07701 0.00013 0.00000 0.01860 0.01893 2.09594 A26 2.06613 -0.00017 0.00000 -0.00852 -0.00922 2.05691 A27 2.12128 0.00006 0.00000 -0.00946 -0.00913 2.11215 A28 1.69916 0.00139 0.00000 -0.00354 -0.00364 1.69551 A29 1.69856 0.00274 0.00000 -0.00049 -0.00069 1.69787 A30 2.11419 -0.00032 0.00000 -0.01924 -0.02092 2.09326 A31 1.63459 -0.00158 0.00000 0.02424 0.02407 1.65865 A32 2.01187 0.00008 0.00000 0.00303 0.00218 2.01405 A33 1.67199 0.00132 0.00000 0.04161 0.04257 1.71455 A34 2.10619 0.00040 0.00000 -0.00959 -0.01043 2.09576 A35 1.70367 -0.00033 0.00000 0.00917 0.00905 1.71272 A36 1.88364 -0.00145 0.00000 -0.00077 -0.00087 1.88278 A37 1.75469 0.00102 0.00000 0.02694 0.02656 1.78125 A38 1.44805 -0.00023 0.00000 0.08485 0.08692 1.53497 A39 1.91465 0.00014 0.00000 -0.00701 -0.00733 1.90732 A40 2.33987 0.00031 0.00000 -0.03503 -0.03870 2.30118 A41 1.95162 -0.00004 0.00000 -0.00585 -0.00968 1.94194 A42 1.88333 0.00039 0.00000 0.00306 0.00272 1.88605 A43 1.75595 0.00089 0.00000 0.02504 0.02466 1.78062 A44 1.91452 -0.00007 0.00000 -0.00775 -0.00805 1.90647 A45 2.34012 0.00091 0.00000 -0.03299 -0.03676 2.30336 A46 1.95161 -0.00024 0.00000 -0.00661 -0.01018 1.94144 A47 1.86492 0.00012 0.00000 0.00476 0.00506 1.86998 A48 1.86503 0.00022 0.00000 0.00488 0.00517 1.87020 A49 1.85811 -0.00037 0.00000 0.00067 0.00004 1.85814 A50 1.88769 0.00021 0.00000 -0.00119 -0.00112 1.88658 A51 1.89601 -0.00004 0.00000 0.00101 0.00123 1.89724 A52 1.88795 0.00024 0.00000 -0.00131 -0.00125 1.88671 A53 1.89578 -0.00007 0.00000 0.00128 0.00150 1.89728 A54 2.03097 -0.00001 0.00000 -0.00038 -0.00039 2.03058 A55 0.98434 -0.00109 0.00000 -0.01225 -0.01260 0.97174 A56 1.83864 0.00162 0.00000 -0.05526 -0.05712 1.78153 A57 1.84090 0.00002 0.00000 -0.06006 -0.06164 1.77926 D1 0.55468 -0.00056 0.00000 0.07816 0.07761 0.63229 D2 -2.79587 -0.00039 0.00000 0.08262 0.08189 -2.71398 D3 -1.15255 -0.00006 0.00000 0.02476 0.02487 -1.12769 D4 1.78009 0.00012 0.00000 0.02922 0.02915 1.80923 D5 -2.93987 -0.00029 0.00000 -0.00989 -0.00929 -2.94916 D6 -0.00723 -0.00011 0.00000 -0.00543 -0.00501 -0.01224 D7 -1.26454 0.00018 0.00000 0.03101 0.03176 -1.23278 D8 1.66810 0.00036 0.00000 0.03547 0.03604 1.70414 D9 -0.52726 0.00034 0.00000 -0.07486 -0.07428 -0.60154 D10 1.57572 0.00023 0.00000 -0.07365 -0.07313 1.50259 D11 -2.70747 0.00005 0.00000 -0.06735 -0.06679 -2.77426 D12 1.20054 0.00094 0.00000 -0.01158 -0.01079 1.18975 D13 -2.97967 0.00082 0.00000 -0.01037 -0.00964 -2.98931 D14 -0.97968 0.00064 0.00000 -0.00407 -0.00329 -0.98297 D15 2.94928 0.00007 0.00000 0.01107 0.01126 2.96053 D16 -1.23093 -0.00004 0.00000 0.01228 0.01241 -1.21852 D17 0.76906 -0.00022 0.00000 0.01858 0.01876 0.78782 D18 1.64726 0.00002 0.00000 -0.01136 -0.01207 1.63519 D19 -2.53295 -0.00009 0.00000 -0.01015 -0.01092 -2.54387 D20 -0.53295 -0.00027 0.00000 -0.00385 -0.00457 -0.53753 D21 1.00830 -0.00022 0.00000 -0.01150 -0.01176 0.99654 D22 -0.99686 -0.00067 0.00000 -0.01509 -0.01493 -1.01178 D23 -1.11811 0.00016 0.00000 -0.00157 -0.00213 -1.12023 D24 -3.12326 -0.00029 0.00000 -0.00516 -0.00530 -3.12856 D25 3.13878 0.00016 0.00000 -0.01101 -0.01121 3.12756 D26 1.13362 -0.00029 0.00000 -0.01460 -0.01438 1.11924 D27 2.43749 -0.00033 0.00000 0.00198 0.00225 2.43974 D28 0.28148 0.00034 0.00000 -0.00089 -0.00044 0.28104 D29 -1.76422 0.00008 0.00000 0.00303 0.00397 -1.76025 D30 2.93740 0.00019 0.00000 0.00221 0.00211 2.93951 D31 -0.00055 0.00009 0.00000 0.00006 0.00010 -0.00045 D32 -0.00066 0.00003 0.00000 0.00124 0.00130 0.00063 D33 -2.93861 -0.00007 0.00000 -0.00091 -0.00071 -2.93932 D34 -2.18981 0.00026 0.00000 0.01099 0.01151 -2.17830 D35 2.08249 -0.00007 0.00000 0.00438 0.00417 2.08667 D36 -0.00179 0.00034 0.00000 0.00205 0.00201 0.00023 D37 2.00893 0.00034 0.00000 0.00778 0.00843 2.01736 D38 -0.00196 0.00000 0.00000 0.00116 0.00109 -0.00087 D39 -2.08624 0.00042 0.00000 -0.00117 -0.00107 -2.08731 D40 -0.00178 0.00010 0.00000 0.00172 0.00180 0.00002 D41 -2.01267 -0.00024 0.00000 -0.00490 -0.00554 -2.01820 D42 2.18624 0.00018 0.00000 -0.00723 -0.00770 2.17854 D43 0.55096 0.00100 0.00000 -0.00334 -0.00266 0.54830 D44 -1.65707 0.00087 0.00000 0.01031 0.01167 -1.64540 D45 2.57301 0.00076 0.00000 0.00487 0.00561 2.57861 D46 1.65394 -0.00098 0.00000 -0.01064 -0.01261 1.64132 D47 -2.57606 -0.00114 0.00000 -0.00556 -0.00679 -2.58285 D48 -0.55399 -0.00165 0.00000 0.00210 0.00063 -0.55336 D49 0.52986 -0.00071 0.00000 0.07173 0.07126 0.60113 D50 -1.19842 -0.00123 0.00000 0.01067 0.01035 -1.18808 D51 -2.94712 -0.00010 0.00000 -0.01192 -0.01210 -2.95922 D52 2.70998 -0.00073 0.00000 0.06411 0.06372 2.77370 D53 0.98170 -0.00126 0.00000 0.00305 0.00280 0.98450 D54 -0.76700 -0.00012 0.00000 -0.01953 -0.01965 -0.78664 D55 -1.57302 -0.00049 0.00000 0.07111 0.07064 -1.50238 D56 2.98188 -0.00102 0.00000 0.01006 0.00972 2.99160 D57 1.23319 0.00011 0.00000 -0.01253 -0.01273 1.22046 D58 -0.55482 0.00073 0.00000 -0.07695 -0.07654 -0.63136 D59 1.15259 -0.00037 0.00000 -0.02590 -0.02641 1.12618 D60 2.94014 0.00017 0.00000 0.00893 0.00849 2.94863 D61 2.79583 0.00062 0.00000 -0.08259 -0.08199 2.71384 D62 -1.77995 -0.00048 0.00000 -0.03153 -0.03186 -1.81181 D63 0.00760 0.00006 0.00000 0.00330 0.00304 0.01064 D64 -0.39013 -0.00043 0.00000 0.00019 -0.00031 -0.39044 D65 0.52368 0.00208 0.00000 -0.07653 -0.07634 0.44734 D66 -0.51828 -0.00030 0.00000 0.07786 0.07798 -0.44030 D67 1.12142 0.00034 0.00000 -0.00103 -0.00054 1.12087 D68 3.12627 0.00044 0.00000 0.00285 0.00290 3.12918 D69 -1.22001 0.00030 0.00000 0.00814 0.00876 -1.21125 D70 -1.00474 0.00073 0.00000 0.00888 0.00922 -0.99552 D71 1.00012 0.00083 0.00000 0.01277 0.01267 1.01279 D72 2.93702 0.00068 0.00000 0.01806 0.01852 2.95554 D73 -3.13523 0.00009 0.00000 0.00767 0.00769 -3.12755 D74 -1.13037 0.00019 0.00000 0.01156 0.01113 -1.11924 D75 0.80653 0.00005 0.00000 0.01685 0.01699 0.82351 D76 -0.00202 -0.00049 0.00000 0.00128 0.00134 -0.00068 D77 1.89571 0.00069 0.00000 0.02819 0.02750 1.92322 D78 -1.70570 0.00225 0.00000 -0.10586 -0.10467 -1.81037 D79 -1.89851 -0.00104 0.00000 -0.02632 -0.02560 -1.92411 D80 -0.00077 0.00015 0.00000 0.00060 0.00056 -0.00021 D81 2.68100 0.00170 0.00000 -0.13345 -0.13161 2.54939 D82 1.70317 -0.00217 0.00000 0.10877 0.10759 1.81075 D83 -2.68228 -0.00099 0.00000 0.13569 0.13375 -2.54853 D84 -0.00051 0.00057 0.00000 0.00163 0.00158 0.00107 D85 -1.91001 0.00079 0.00000 0.01090 0.01141 -1.89860 D86 0.07134 -0.00030 0.00000 0.02022 0.02030 0.09164 D87 2.86210 0.00065 0.00000 -0.09109 -0.09216 2.76994 D88 0.77632 -0.00135 0.00000 -0.03819 -0.03707 0.73926 D89 -1.11194 0.00085 0.00000 -0.11353 -0.10963 -1.22157 D90 2.49675 -0.00034 0.00000 0.02403 0.02525 2.52200 D91 1.91142 0.00090 0.00000 -0.00871 -0.00944 1.90199 D92 -0.07012 0.00007 0.00000 -0.02118 -0.02120 -0.09131 D93 -2.86116 -0.00144 0.00000 0.08852 0.08953 -2.77164 D94 1.10821 -0.00159 0.00000 0.11366 0.10990 1.21811 D95 -2.50023 0.00003 0.00000 -0.02283 -0.02400 -2.52422 D96 -0.11160 0.00037 0.00000 -0.03285 -0.03303 -0.14463 D97 -2.13704 0.00018 0.00000 -0.03110 -0.03106 -2.16809 D98 1.92708 0.00007 0.00000 -0.03050 -0.03064 1.89644 D99 0.11115 -0.00028 0.00000 0.03320 0.03336 0.14452 D100 2.13642 -0.00010 0.00000 0.03153 0.03148 2.16790 D101 -1.92767 0.00000 0.00000 0.03102 0.03115 -1.89652 Item Value Threshold Converged? Maximum Force 0.014915 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.111877 0.001800 NO RMS Displacement 0.023374 0.001200 NO Predicted change in Energy= 3.578269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180774 0.103993 -0.022734 2 6 0 -0.560066 0.749735 1.142884 3 6 0 0.914388 0.686439 -0.884761 4 6 0 0.914501 2.229383 -0.881530 5 6 0 -0.559707 2.160662 1.145581 6 1 0 1.885505 0.318251 -0.490289 7 1 0 0.852211 0.301905 -1.919692 8 1 0 0.852345 2.617470 -1.915114 9 1 0 1.885523 2.595343 -0.484599 10 1 0 -1.025320 0.204083 1.958433 11 1 0 -1.024090 2.703639 1.963373 12 6 0 -0.179530 2.809959 -0.017492 13 6 0 -1.770912 2.154822 -1.266198 14 6 0 -1.768927 0.759010 -1.265940 15 8 0 -2.905536 2.619543 -0.566233 16 8 0 -2.902778 0.292308 -0.565129 17 6 0 -3.569442 1.455328 -0.005854 18 1 0 -0.335484 3.883540 -0.119550 19 1 0 -0.337446 -0.969339 -0.127210 20 1 0 -1.438752 0.042044 -1.992100 21 1 0 -1.442620 2.871330 -1.995030 22 1 0 -4.608997 1.453995 -0.356904 23 1 0 -3.422639 1.456030 1.082173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385463 0.000000 3 C 1.510534 2.507860 0.000000 4 C 2.540560 2.908945 1.542947 0.000000 5 C 2.395504 1.410930 2.910082 2.507427 0.000000 6 H 2.129324 2.972246 1.110962 2.179069 3.471255 7 H 2.169027 3.402124 1.105810 2.190167 3.852842 8 H 3.311496 3.851583 2.189602 1.105790 3.401532 9 H 3.269515 3.469276 2.178795 1.111019 2.970789 10 H 2.155991 1.085964 3.475469 3.991258 2.169269 11 H 3.378455 2.169392 3.992325 3.475130 1.085937 12 C 2.705971 2.394954 2.541288 1.510144 1.385229 13 C 2.877611 3.040411 3.084231 2.713849 2.698839 14 C 2.120575 2.695156 2.711226 3.083919 3.040111 15 O 3.748028 3.452318 4.293038 3.852834 2.940033 16 O 2.781899 2.935106 3.850748 4.292318 3.450690 17 C 3.648214 3.297545 4.633400 4.633759 3.298758 18 H 3.783951 3.385988 3.516985 2.208917 2.149219 19 H 1.089726 2.148933 2.209655 3.516845 3.386193 20 H 2.337680 3.331822 2.679312 3.399356 3.886683 21 H 3.624964 3.889290 3.400285 2.684772 3.338866 22 H 4.641480 4.374836 5.601389 5.602276 4.376481 23 H 3.682188 2.949044 4.823992 4.823380 2.949052 6 7 8 9 10 6 H 0.000000 7 H 1.763847 0.000000 8 H 2.895506 2.315570 0.000000 9 H 2.277099 2.896046 1.764743 0.000000 10 H 3.805545 4.309820 4.935021 4.489938 0.000000 11 H 4.491801 4.936297 4.309419 3.803965 2.499561 12 C 3.270552 3.312580 2.168591 2.128073 3.377903 13 C 4.164662 3.277366 2.741644 3.764900 3.841814 14 C 3.761751 2.739836 3.278165 4.163847 3.355216 15 O 5.315617 4.617788 3.992638 4.791816 3.967820 16 O 4.788938 3.991852 4.618419 5.313971 3.146585 17 C 5.593216 4.954208 4.954599 5.593342 3.449143 18 H 4.216815 4.180819 2.497583 2.593374 4.281622 19 H 2.594461 2.498868 4.180599 4.216193 2.489979 20 H 3.658197 2.306791 3.447880 4.454515 3.975411 21 H 4.456330 3.445849 2.310346 3.665257 4.787298 22 H 6.594411 5.796069 5.797236 6.595284 4.445875 23 H 5.651864 5.349536 5.348660 5.650610 2.842945 11 12 13 14 15 11 H 0.000000 12 C 2.156017 0.000000 13 C 3.359921 2.126257 0.000000 14 C 3.842502 2.879444 1.395813 0.000000 15 O 3.153698 2.787200 1.411839 2.289772 0.000000 16 O 3.967027 3.748940 2.289449 1.412291 2.327237 17 C 3.451803 3.650570 2.304879 2.305327 1.452650 18 H 2.490966 1.089640 2.522642 3.623763 2.898686 19 H 4.281680 3.784187 3.621119 2.516552 4.434851 20 H 4.785582 3.625750 2.258560 1.072550 3.290601 21 H 3.983998 2.347301 1.073479 2.258306 2.060336 22 H 4.449365 4.644783 3.061487 3.061919 2.074632 23 H 2.843602 3.682410 2.954887 2.955374 2.082883 16 17 18 19 20 16 O 0.000000 17 C 1.452530 0.000000 18 H 4.436946 4.045692 0.000000 19 H 2.892137 4.042219 4.852886 0.000000 20 H 2.059672 3.237651 4.413699 2.390311 0.000000 21 H 3.290598 3.238094 2.401613 4.411452 2.829290 22 H 2.074622 1.097230 4.921578 4.916447 3.836395 23 H 2.082812 1.097886 4.107002 4.106511 3.922539 21 22 23 21 H 0.000000 22 H 3.836436 0.000000 23 H 3.923357 1.865045 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980753 1.352588 0.288791 2 6 0 -0.607707 0.704881 1.455334 3 6 0 -2.071891 0.772068 -0.579614 4 6 0 -2.072902 -0.770878 -0.578701 5 6 0 -0.608886 -0.706049 1.455911 6 1 0 -3.044772 1.140227 -0.189487 7 1 0 -2.004281 1.158117 -1.613641 8 1 0 -2.005761 -1.157452 -1.612540 9 1 0 -3.046120 -1.136871 -0.187216 10 1 0 -0.146255 1.249040 2.274034 11 1 0 -0.148938 -1.250519 2.275215 12 6 0 -0.983569 -1.353381 0.289964 13 6 0 0.614457 -0.697295 -0.949726 14 6 0 0.613269 0.698515 -0.947382 15 8 0 1.745275 -1.163722 -0.244753 16 8 0 1.743842 1.163510 -0.240169 17 6 0 2.407014 -0.000733 0.320711 18 1 0 -0.827716 -2.426899 0.187081 19 1 0 -0.822943 2.425985 0.186718 20 1 0 0.287166 1.416760 -1.674118 21 1 0 0.289432 -1.412521 -1.681277 22 1 0 3.448325 0.000524 -0.025096 23 1 0 2.254731 -0.002980 1.407982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9563314 1.0858588 0.9984776 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5236826528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000738 0.001737 0.000221 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.608739959216E-02 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256960 -0.002486087 -0.005098649 2 6 -0.002400988 0.006887240 0.004383446 3 6 0.000796165 0.000271539 -0.000001293 4 6 0.000938163 -0.000343854 -0.000177335 5 6 -0.002409745 -0.006918077 0.004251699 6 1 0.000138816 0.000102902 -0.000111661 7 1 0.000227903 0.000085862 0.000065804 8 1 0.000277339 -0.000024053 0.000065896 9 1 0.000199448 -0.000087452 -0.000213893 10 1 0.000428372 0.000034317 0.000295494 11 1 0.000394968 -0.000041709 0.000278842 12 6 0.000046849 0.002564533 -0.005208059 13 6 0.001583264 0.007123808 0.001350693 14 6 0.001295791 -0.006918121 0.001873008 15 8 -0.000686858 0.000172363 0.000094718 16 8 -0.000785057 -0.000193327 0.000038821 17 6 -0.000020257 -0.000000643 0.000326408 18 1 0.000102567 0.000250917 0.000076030 19 1 0.000225392 -0.000285678 0.000095102 20 1 -0.000340376 -0.000159936 -0.001519064 21 1 -0.000285407 -0.000034401 -0.000879783 22 1 0.000004325 -0.000003932 0.000013529 23 1 0.000012365 0.000003788 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.007123808 RMS 0.002172141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005761469 RMS 0.000829033 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05179 0.00076 0.00240 0.00447 0.00480 Eigenvalues --- 0.00695 0.00855 0.00938 0.01136 0.01351 Eigenvalues --- 0.01480 0.01581 0.01721 0.01922 0.02071 Eigenvalues --- 0.02264 0.02378 0.02517 0.02786 0.02944 Eigenvalues --- 0.03147 0.03476 0.03972 0.04481 0.04922 Eigenvalues --- 0.05038 0.05238 0.05561 0.05733 0.05811 Eigenvalues --- 0.06729 0.07125 0.08510 0.08864 0.08904 Eigenvalues --- 0.10211 0.10231 0.10427 0.11763 0.18641 Eigenvalues --- 0.20926 0.21734 0.22622 0.23065 0.23835 Eigenvalues --- 0.24067 0.25114 0.25438 0.26335 0.26461 Eigenvalues --- 0.26699 0.27578 0.28102 0.29338 0.30023 Eigenvalues --- 0.30476 0.32180 0.33090 0.35846 0.42039 Eigenvalues --- 0.53108 0.53289 0.60273 Eigenvectors required to have negative eigenvalues: R18 R3 D81 D83 R5 1 0.53848 0.48617 0.18664 -0.16532 0.16378 D93 D78 D82 D94 D87 1 -0.15059 0.15005 -0.14266 -0.12889 0.12857 RFO step: Lambda0=2.972350705D-04 Lambda=-3.83767522D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00731788 RMS(Int)= 0.00004155 Iteration 2 RMS(Cart)= 0.00004259 RMS(Int)= 0.00001986 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61815 0.00576 0.00000 0.00457 0.00459 2.62274 R2 2.85450 0.00090 0.00000 -0.00069 -0.00073 2.85377 R3 4.00731 -0.00113 0.00000 0.04301 0.04301 4.05032 R4 2.05928 0.00024 0.00000 -0.00075 -0.00075 2.05854 R5 4.41758 0.00023 0.00000 0.03748 0.03748 4.45506 R6 2.66627 -0.00408 0.00000 -0.00600 -0.00596 2.66032 R7 2.05217 0.00002 0.00000 0.00016 0.00016 2.05234 R8 2.91575 0.00060 0.00000 -0.00054 -0.00056 2.91519 R9 2.09941 0.00005 0.00000 0.00052 0.00052 2.09993 R10 2.08968 0.00006 0.00000 -0.00014 -0.00016 2.08951 R11 2.08964 -0.00004 0.00000 -0.00004 -0.00005 2.08959 R12 2.09952 0.00007 0.00000 0.00045 0.00045 2.09997 R13 2.85376 0.00110 0.00000 0.00002 -0.00001 2.85375 R14 2.05212 0.00002 0.00000 0.00028 0.00028 2.05241 R15 2.61770 0.00574 0.00000 0.00467 0.00469 2.62239 R16 4.35920 0.00043 0.00000 0.03062 0.03065 4.38985 R17 4.36592 0.00041 0.00000 0.02593 0.02595 4.39187 R18 4.01804 -0.00139 0.00000 0.03916 0.03913 4.05717 R19 2.05912 0.00023 0.00000 -0.00077 -0.00077 2.05835 R20 2.63770 0.00511 0.00000 0.00535 0.00535 2.64306 R21 2.66799 0.00041 0.00000 -0.00099 -0.00098 2.66701 R22 2.02858 0.00045 0.00000 -0.00068 -0.00067 2.02791 R23 2.66884 0.00045 0.00000 -0.00140 -0.00139 2.66745 R24 2.02683 0.00074 0.00000 0.00130 0.00128 2.02811 R25 2.74511 0.00090 0.00000 0.00105 0.00103 2.74614 R26 2.74488 0.00089 0.00000 0.00111 0.00109 2.74597 R27 2.07346 -0.00001 0.00000 -0.00012 -0.00012 2.07335 R28 2.07470 0.00000 0.00000 -0.00005 -0.00005 2.07465 A1 2.09311 -0.00023 0.00000 0.00255 0.00247 2.09559 A2 1.71554 -0.00009 0.00000 -0.01489 -0.01488 1.70065 A3 2.09482 0.00005 0.00000 0.00173 0.00174 2.09657 A4 2.18193 0.00013 0.00000 -0.01856 -0.01852 2.16341 A5 1.66023 0.00024 0.00000 0.00106 0.00106 1.66129 A6 2.01453 0.00013 0.00000 0.00085 0.00083 2.01536 A7 1.49032 0.00005 0.00000 0.00155 0.00154 1.49185 A8 1.71162 -0.00003 0.00000 0.00227 0.00227 1.71389 A9 1.38550 0.00000 0.00000 0.00603 0.00601 1.39151 A10 2.05739 0.00014 0.00000 0.00360 0.00354 2.06094 A11 2.11172 0.00008 0.00000 -0.00190 -0.00193 2.10979 A12 2.09570 -0.00016 0.00000 0.00091 0.00090 2.09660 A13 1.96541 0.00020 0.00000 0.00391 0.00389 1.96929 A14 1.87898 0.00018 0.00000 -0.00006 -0.00004 1.87894 A15 1.93826 -0.00023 0.00000 0.00003 0.00001 1.93827 A16 1.90774 -0.00033 0.00000 -0.00138 -0.00139 1.90635 A17 1.92805 0.00013 0.00000 -0.00133 -0.00132 1.92673 A18 1.84026 0.00004 0.00000 -0.00153 -0.00153 1.83873 A19 1.92730 0.00028 0.00000 -0.00059 -0.00057 1.92672 A20 1.90731 -0.00032 0.00000 -0.00102 -0.00102 1.90629 A21 1.96665 0.00008 0.00000 0.00272 0.00268 1.96933 A22 1.84156 -0.00004 0.00000 -0.00287 -0.00287 1.83868 A23 1.93815 -0.00027 0.00000 0.00018 0.00018 1.93833 A24 1.87771 0.00025 0.00000 0.00122 0.00124 1.87895 A25 2.09594 -0.00018 0.00000 0.00051 0.00050 2.09644 A26 2.05691 0.00021 0.00000 0.00432 0.00426 2.06117 A27 2.11215 0.00005 0.00000 -0.00236 -0.00238 2.10977 A28 1.69551 0.00018 0.00000 0.00373 0.00371 1.69922 A29 1.69787 0.00005 0.00000 0.00017 0.00016 1.69803 A30 2.09326 -0.00025 0.00000 0.00259 0.00253 2.09579 A31 1.65865 0.00024 0.00000 0.00170 0.00170 1.66036 A32 2.01405 0.00016 0.00000 0.00160 0.00159 2.01564 A33 1.71455 -0.00010 0.00000 -0.01588 -0.01586 1.69869 A34 2.09576 0.00006 0.00000 0.00135 0.00133 2.09709 A35 1.71272 -0.00007 0.00000 0.00167 0.00165 1.71437 A36 1.88278 -0.00021 0.00000 -0.00014 -0.00015 1.88263 A37 1.78125 0.00032 0.00000 -0.00206 -0.00206 1.77919 A38 1.53497 0.00029 0.00000 -0.00813 -0.00812 1.52685 A39 1.90732 -0.00048 0.00000 -0.00057 -0.00059 1.90674 A40 2.30118 -0.00025 0.00000 0.00033 0.00031 2.30149 A41 1.94194 0.00058 0.00000 0.00635 0.00632 1.94826 A42 1.88605 -0.00038 0.00000 -0.00354 -0.00354 1.88251 A43 1.78062 0.00040 0.00000 -0.00090 -0.00091 1.77970 A44 1.90647 -0.00040 0.00000 -0.00001 -0.00002 1.90645 A45 2.30336 -0.00051 0.00000 -0.00326 -0.00328 2.30008 A46 1.94144 0.00071 0.00000 0.00657 0.00658 1.94802 A47 1.86998 -0.00007 0.00000 -0.00055 -0.00054 1.86945 A48 1.87020 -0.00013 0.00000 -0.00078 -0.00077 1.86943 A49 1.85814 0.00106 0.00000 0.00083 0.00082 1.85896 A50 1.88658 -0.00030 0.00000 -0.00056 -0.00056 1.88602 A51 1.89724 -0.00019 0.00000 0.00007 0.00007 1.89731 A52 1.88671 -0.00030 0.00000 -0.00069 -0.00068 1.88603 A53 1.89728 -0.00018 0.00000 0.00018 0.00018 1.89747 A54 2.03058 0.00001 0.00000 0.00023 0.00023 2.03081 A55 0.97174 0.00006 0.00000 -0.00839 -0.00834 0.96339 A56 1.78153 -0.00030 0.00000 0.00051 0.00055 1.78207 A57 1.77926 -0.00022 0.00000 0.00468 0.00471 1.78397 D1 0.63229 -0.00015 0.00000 -0.01765 -0.01768 0.61461 D2 -2.71398 0.00020 0.00000 -0.00318 -0.00319 -2.71717 D3 -1.12769 -0.00033 0.00000 -0.01041 -0.01041 -1.13810 D4 1.80923 0.00002 0.00000 0.00406 0.00407 1.81330 D5 -2.94916 -0.00025 0.00000 -0.00420 -0.00422 -2.95338 D6 -0.01224 0.00010 0.00000 0.01027 0.01027 -0.00197 D7 -1.23278 -0.00012 0.00000 -0.00713 -0.00717 -1.23995 D8 1.70414 0.00023 0.00000 0.00734 0.00731 1.71146 D9 -0.60154 0.00016 0.00000 0.01719 0.01720 -0.58434 D10 1.50259 -0.00001 0.00000 0.01784 0.01785 1.52043 D11 -2.77426 0.00002 0.00000 0.01598 0.01600 -2.75826 D12 1.18975 0.00016 0.00000 0.00091 0.00090 1.19065 D13 -2.98931 -0.00001 0.00000 0.00155 0.00154 -2.98777 D14 -0.98297 0.00001 0.00000 -0.00030 -0.00030 -0.98327 D15 2.96053 0.00027 0.00000 0.00415 0.00415 2.96468 D16 -1.21852 0.00010 0.00000 0.00479 0.00479 -1.21374 D17 0.78782 0.00012 0.00000 0.00294 0.00294 0.79076 D18 1.63519 0.00027 0.00000 -0.00326 -0.00323 1.63195 D19 -2.54387 0.00010 0.00000 -0.00261 -0.00259 -2.54646 D20 -0.53753 0.00012 0.00000 -0.00446 -0.00444 -0.54197 D21 0.99654 -0.00002 0.00000 0.00278 0.00272 0.99926 D22 -1.01178 0.00040 0.00000 0.00458 0.00452 -1.00726 D23 -1.12023 0.00018 0.00000 0.00280 0.00277 -1.11747 D24 -3.12856 0.00059 0.00000 0.00460 0.00457 -3.12399 D25 3.12756 0.00001 0.00000 0.00132 0.00131 3.12887 D26 1.11924 0.00042 0.00000 0.00313 0.00311 1.12235 D27 2.43974 -0.00027 0.00000 -0.00063 -0.00061 2.43913 D28 0.28104 -0.00006 0.00000 0.00176 0.00176 0.28280 D29 -1.76025 -0.00018 0.00000 0.00240 0.00238 -1.75787 D30 2.93951 0.00040 0.00000 0.01290 0.01294 2.95245 D31 -0.00045 -0.00002 0.00000 -0.00037 -0.00038 -0.00082 D32 0.00063 0.00003 0.00000 -0.00108 -0.00108 -0.00045 D33 -2.93932 -0.00040 0.00000 -0.01436 -0.01440 -2.95372 D34 -2.17830 0.00009 0.00000 -0.00203 -0.00201 -2.18031 D35 2.08667 0.00016 0.00000 0.00237 0.00237 2.08904 D36 0.00023 0.00001 0.00000 -0.00022 -0.00021 0.00001 D37 2.01736 -0.00004 0.00000 -0.00352 -0.00350 2.01385 D38 -0.00087 0.00003 0.00000 0.00088 0.00088 0.00001 D39 -2.08731 -0.00011 0.00000 -0.00171 -0.00170 -2.08901 D40 0.00002 0.00003 0.00000 -0.00011 -0.00011 -0.00009 D41 -2.01820 0.00010 0.00000 0.00429 0.00427 -2.01393 D42 2.17854 -0.00004 0.00000 0.00171 0.00169 2.18023 D43 0.54830 -0.00014 0.00000 0.00583 0.00581 0.55411 D44 -1.64540 -0.00032 0.00000 0.00171 0.00172 -1.64368 D45 2.57861 -0.00002 0.00000 0.00490 0.00490 2.58351 D46 1.64132 0.00035 0.00000 0.00035 0.00034 1.64166 D47 -2.58285 0.00010 0.00000 -0.00279 -0.00279 -2.58563 D48 -0.55336 0.00024 0.00000 -0.00288 -0.00286 -0.55622 D49 0.60113 -0.00021 0.00000 -0.01716 -0.01717 0.58395 D50 -1.18808 -0.00019 0.00000 -0.00012 -0.00013 -1.18821 D51 -2.95922 -0.00026 0.00000 -0.00314 -0.00314 -2.96236 D52 2.77370 0.00001 0.00000 -0.01575 -0.01576 2.75794 D53 0.98450 0.00004 0.00000 0.00129 0.00128 0.98578 D54 -0.78664 -0.00003 0.00000 -0.00173 -0.00173 -0.78837 D55 -1.50238 -0.00003 0.00000 -0.01838 -0.01839 -1.52077 D56 2.99160 -0.00001 0.00000 -0.00134 -0.00135 2.99025 D57 1.22046 -0.00008 0.00000 -0.00437 -0.00436 1.21610 D58 -0.63136 0.00020 0.00000 0.01796 0.01799 -0.61337 D59 1.12618 0.00036 0.00000 0.01089 0.01091 1.13709 D60 2.94863 0.00023 0.00000 0.00320 0.00322 2.95185 D61 2.71384 -0.00020 0.00000 0.00419 0.00421 2.71805 D62 -1.81181 -0.00004 0.00000 -0.00287 -0.00287 -1.81468 D63 0.01064 -0.00017 0.00000 -0.01057 -0.01056 0.00008 D64 -0.39044 -0.00004 0.00000 -0.00269 -0.00268 -0.39312 D65 0.44734 -0.00067 0.00000 -0.00363 -0.00368 0.44366 D66 -0.44030 0.00037 0.00000 -0.00453 -0.00452 -0.44482 D67 1.12087 -0.00016 0.00000 -0.00454 -0.00451 1.11636 D68 3.12918 -0.00063 0.00000 -0.00617 -0.00616 3.12301 D69 -1.21125 0.00004 0.00000 -0.00151 -0.00151 -1.21276 D70 -0.99552 0.00006 0.00000 -0.00455 -0.00451 -1.00002 D71 1.01279 -0.00041 0.00000 -0.00619 -0.00616 1.00663 D72 2.95554 0.00026 0.00000 -0.00153 -0.00150 2.95405 D73 -3.12755 0.00004 0.00000 -0.00226 -0.00225 -3.12980 D74 -1.11924 -0.00043 0.00000 -0.00390 -0.00390 -1.12315 D75 0.82351 0.00024 0.00000 0.00076 0.00075 0.82427 D76 -0.00068 -0.00001 0.00000 0.00118 0.00118 0.00050 D77 1.92322 0.00008 0.00000 -0.00162 -0.00162 1.92159 D78 -1.81037 -0.00008 0.00000 0.00758 0.00757 -1.80280 D79 -1.92411 -0.00006 0.00000 0.00392 0.00392 -1.92019 D80 -0.00021 0.00003 0.00000 0.00112 0.00112 0.00090 D81 2.54939 -0.00013 0.00000 0.01031 0.01031 2.55970 D82 1.81075 0.00006 0.00000 -0.01057 -0.01056 1.80019 D83 -2.54853 0.00015 0.00000 -0.01337 -0.01337 -2.56190 D84 0.00107 -0.00001 0.00000 -0.00418 -0.00418 -0.00311 D85 -1.89860 0.00026 0.00000 0.00432 0.00432 -1.89428 D86 0.09164 -0.00001 0.00000 0.00295 0.00295 0.09458 D87 2.76994 -0.00032 0.00000 0.01260 0.01263 2.78257 D88 0.73926 0.00004 0.00000 -0.00287 -0.00285 0.73641 D89 -1.22157 0.00013 0.00000 0.00497 0.00498 -1.21659 D90 2.52200 0.00053 0.00000 -0.00796 -0.00799 2.51401 D91 1.90199 -0.00043 0.00000 -0.00915 -0.00915 1.89284 D92 -0.09131 -0.00004 0.00000 -0.00472 -0.00471 -0.09602 D93 -2.77164 0.00044 0.00000 -0.00879 -0.00880 -2.78044 D94 1.21811 -0.00001 0.00000 0.00145 0.00144 1.21955 D95 -2.52422 -0.00045 0.00000 0.00907 0.00906 -2.51516 D96 -0.14463 -0.00014 0.00000 -0.00586 -0.00585 -0.15048 D97 -2.16809 -0.00019 0.00000 -0.00521 -0.00521 -2.17330 D98 1.89644 0.00011 0.00000 -0.00517 -0.00517 1.89127 D99 0.14452 0.00016 0.00000 0.00650 0.00650 0.15101 D100 2.16790 0.00021 0.00000 0.00594 0.00593 2.17383 D101 -1.89652 -0.00010 0.00000 0.00588 0.00589 -1.89064 Item Value Threshold Converged? Maximum Force 0.005761 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.032990 0.001800 NO RMS Displacement 0.007317 0.001200 NO Predicted change in Energy=-4.379766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172216 0.099847 -0.019996 2 6 0 -0.569608 0.751934 1.138930 3 6 0 0.920624 0.686473 -0.881458 4 6 0 0.921427 2.229123 -0.879301 5 6 0 -0.569299 2.159711 1.140572 6 1 0 1.893117 0.319491 -0.488481 7 1 0 0.859589 0.302642 -1.916625 8 1 0 0.860884 2.615914 -1.913438 9 1 0 1.894340 2.593936 -0.485295 10 1 0 -1.035934 0.205989 1.953784 11 1 0 -1.035811 2.703833 1.956589 12 6 0 -0.170768 2.814526 -0.016203 13 6 0 -1.782239 2.155905 -1.272721 14 6 0 -1.781289 0.757261 -1.274022 15 8 0 -2.912158 2.619734 -0.565635 16 8 0 -2.911515 0.290890 -0.568635 17 6 0 -3.570452 1.454343 0.000309 18 1 0 -0.323183 3.888298 -0.117268 19 1 0 -0.324052 -0.973961 -0.122592 20 1 0 -1.447284 0.043035 -2.002131 21 1 0 -1.447402 2.872994 -1.997471 22 1 0 -4.613689 1.454482 -0.339446 23 1 0 -3.411630 1.453073 1.086618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387893 0.000000 3 C 1.510148 2.511383 0.000000 4 C 2.543281 2.911792 1.542652 0.000000 5 C 2.397422 1.407778 2.911856 2.511368 0.000000 6 H 2.129160 2.983369 1.111238 2.177985 3.479039 7 H 2.168629 3.403070 1.105723 2.188880 3.851867 8 H 3.314063 3.851971 2.188903 1.105763 3.403016 9 H 3.272253 3.478810 2.177954 1.111256 2.983540 10 H 2.157100 1.086049 3.478158 3.993834 2.167047 11 H 3.381335 2.166984 3.993981 3.478276 1.086088 12 C 2.714682 2.397435 2.543308 1.510141 1.387710 13 C 2.896355 3.042643 3.101256 2.733121 2.700967 14 C 2.143336 2.700100 2.731200 3.102717 3.044019 15 O 3.762291 3.446992 4.304354 3.866178 2.934578 16 O 2.800225 2.934769 3.865182 4.306356 3.449617 17 C 3.658288 3.285559 4.640786 4.642302 3.287044 18 H 3.792706 3.387557 3.518910 2.209663 2.151917 19 H 1.089332 2.151848 2.209556 3.519030 3.387570 20 H 2.357516 3.337532 2.697575 3.413285 3.889441 21 H 3.636873 3.886699 3.410851 2.697447 3.335738 22 H 4.654435 4.362770 5.613576 5.615071 4.364046 23 H 3.680980 2.927699 4.819691 4.821045 2.929350 6 7 8 9 10 6 H 0.000000 7 H 1.762969 0.000000 8 H 2.893021 2.313275 0.000000 9 H 2.274448 2.892999 1.762982 0.000000 10 H 3.815348 4.310733 4.935693 4.498656 0.000000 11 H 4.499119 4.935590 4.310718 3.815844 2.497845 12 C 3.272288 3.314031 2.168698 2.129174 3.381395 13 C 4.182785 3.290662 2.758301 3.785386 3.843109 14 C 3.782853 2.755695 3.293102 4.183983 3.358302 15 O 5.328014 4.628193 4.006549 4.807239 3.961547 16 O 4.805386 4.004802 4.630899 5.329841 3.144457 17 C 5.601552 4.962491 4.964716 5.603430 3.434856 18 H 4.217365 4.182532 2.499441 2.593882 4.284469 19 H 2.592823 2.499855 4.183109 4.216954 2.492067 20 H 3.677750 2.323009 3.457631 4.469266 3.980581 21 H 4.467269 3.454772 2.324077 3.678557 4.784834 22 H 6.606735 5.811283 5.813547 6.608636 4.429218 23 H 5.648565 5.346614 5.348543 5.650292 2.819774 11 12 13 14 15 11 H 0.000000 12 C 2.156957 0.000000 13 C 3.359438 2.146964 0.000000 14 C 3.844701 2.899694 1.398645 0.000000 15 O 3.144736 2.802684 1.411320 2.291175 0.000000 16 O 3.964507 3.766379 2.291131 1.411554 2.328845 17 C 3.436955 3.661723 2.304452 2.304549 1.453196 18 H 2.492324 1.089234 2.542657 3.642465 2.917719 19 H 4.284362 3.793079 3.639391 2.538988 4.450755 20 H 4.787548 3.640682 2.260189 1.073229 3.293745 21 H 3.979022 2.357675 1.073123 2.260793 2.063930 22 H 4.431012 4.657655 3.062696 3.063012 2.074652 23 H 2.822369 3.684149 2.952181 2.952082 2.083389 16 17 18 19 20 16 O 0.000000 17 C 1.453106 0.000000 18 H 4.454721 4.059891 0.000000 19 H 2.914407 4.055967 4.862262 0.000000 20 H 2.064053 3.241820 4.427456 2.414248 0.000000 21 H 3.294307 3.242073 2.414514 4.424493 2.829963 22 H 2.074577 1.097168 4.937740 4.934100 3.844844 23 H 2.083422 1.097859 4.113171 4.109236 3.922656 21 22 23 21 H 0.000000 22 H 3.845335 0.000000 23 H 3.922496 1.865103 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990497 1.356749 0.294824 2 6 0 -0.599375 0.700476 1.453521 3 6 0 -2.079960 0.774215 -0.573663 4 6 0 -2.082636 -0.768433 -0.576449 5 6 0 -0.601393 -0.707297 1.450654 6 1 0 -3.053856 1.141128 -0.184111 7 1 0 -2.013569 1.161277 -1.607297 8 1 0 -2.017673 -1.151991 -1.611521 9 1 0 -3.057841 -1.133312 -0.188212 10 1 0 -0.136247 1.243245 2.272311 11 1 0 -0.139400 -1.254593 2.267120 12 6 0 -0.995241 -1.357925 0.289920 13 6 0 0.622945 -0.697264 -0.956858 14 6 0 0.623690 0.701377 -0.953687 15 8 0 1.748948 -1.164731 -0.245931 16 8 0 1.751132 1.164109 -0.241481 17 6 0 2.405966 -0.001960 0.326842 18 1 0 -0.843648 -2.431555 0.186140 19 1 0 -0.836881 2.430692 0.196383 20 1 0 0.293994 1.418334 -1.681075 21 1 0 0.290672 -1.411623 -1.685473 22 1 0 3.450797 -0.002289 -0.007980 23 1 0 2.242013 -0.003966 1.412388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533059 1.0806214 0.9934059 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0946390588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000827 -0.000286 0.000305 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615833117899E-02 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000652948 -0.000096959 0.000952333 2 6 0.000245887 -0.001250136 -0.000291605 3 6 -0.000134882 0.000091163 -0.000017565 4 6 -0.000179749 -0.000055217 -0.000010764 5 6 0.000244864 0.001265005 -0.000278858 6 1 -0.000013951 0.000011333 0.000026659 7 1 0.000063955 -0.000009356 -0.000018491 8 1 0.000049058 0.000004700 0.000005634 9 1 -0.000023021 -0.000005425 0.000026864 10 1 -0.000071235 -0.000011765 -0.000018835 11 1 -0.000074229 0.000012329 -0.000018041 12 6 0.000677842 -0.000008356 0.000900764 13 6 -0.000749327 -0.000586856 -0.000642022 14 6 -0.000704520 0.000692870 -0.000641728 15 8 0.000136378 -0.000055252 -0.000006508 16 8 0.000128773 0.000046867 0.000003979 17 6 -0.000014044 -0.000006300 0.000011184 18 1 -0.000085988 -0.000065055 -0.000052037 19 1 -0.000093677 0.000060565 -0.000056706 20 1 -0.000030268 -0.000039290 0.000075244 21 1 -0.000035213 0.000003764 0.000049841 22 1 -0.000004869 0.000000045 0.000012589 23 1 0.000015266 0.000001326 -0.000011932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265005 RMS 0.000359803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976980 RMS 0.000124947 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06423 0.00077 0.00241 0.00451 0.00480 Eigenvalues --- 0.00657 0.00865 0.00938 0.01185 0.01316 Eigenvalues --- 0.01480 0.01614 0.01759 0.01933 0.02092 Eigenvalues --- 0.02265 0.02383 0.02535 0.02790 0.02944 Eigenvalues --- 0.03147 0.03506 0.03977 0.04490 0.04918 Eigenvalues --- 0.05060 0.05260 0.05620 0.05779 0.05822 Eigenvalues --- 0.06731 0.07131 0.08510 0.08868 0.08904 Eigenvalues --- 0.10225 0.10235 0.10426 0.11771 0.18629 Eigenvalues --- 0.20934 0.21737 0.22624 0.23069 0.23837 Eigenvalues --- 0.24077 0.25114 0.25439 0.26339 0.26466 Eigenvalues --- 0.26700 0.27579 0.28101 0.29340 0.30025 Eigenvalues --- 0.30475 0.32180 0.33090 0.36036 0.42063 Eigenvalues --- 0.53116 0.53292 0.60316 Eigenvectors required to have negative eigenvalues: R18 R3 R5 D81 D83 1 -0.54560 -0.49651 -0.19468 -0.17381 0.15715 D93 D78 D82 R6 D87 1 0.14573 -0.13656 0.13374 -0.12765 -0.12618 RFO step: Lambda0=2.309593734D-05 Lambda=-1.18100787D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00188001 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62274 -0.00043 0.00000 0.00099 0.00099 2.62373 R2 2.85377 -0.00006 0.00000 0.00003 0.00003 2.85380 R3 4.05032 0.00063 0.00000 -0.00643 -0.00643 4.04388 R4 2.05854 -0.00004 0.00000 -0.00011 -0.00011 2.05843 R5 4.45506 0.00024 0.00000 0.00081 0.00081 4.45587 R6 2.66032 0.00098 0.00000 0.00032 0.00032 2.66064 R7 2.05234 0.00002 0.00000 -0.00009 -0.00009 2.05225 R8 2.91519 -0.00004 0.00000 -0.00009 -0.00009 2.91510 R9 2.09993 -0.00001 0.00000 0.00005 0.00005 2.09998 R10 2.08951 0.00002 0.00000 -0.00005 -0.00005 2.08946 R11 2.08959 0.00005 0.00000 -0.00015 -0.00015 2.08943 R12 2.09997 -0.00001 0.00000 0.00004 0.00004 2.10001 R13 2.85375 -0.00012 0.00000 -0.00019 -0.00019 2.85356 R14 2.05241 0.00002 0.00000 -0.00012 -0.00012 2.05229 R15 2.62239 -0.00045 0.00000 0.00105 0.00106 2.62345 R16 4.38985 0.00002 0.00000 0.00826 0.00826 4.39811 R17 4.39187 0.00009 0.00000 0.00697 0.00698 4.39885 R18 4.05717 0.00076 0.00000 -0.00808 -0.00808 4.04909 R19 2.05835 -0.00005 0.00000 -0.00005 -0.00005 2.05830 R20 2.64306 -0.00036 0.00000 0.00122 0.00122 2.64428 R21 2.66701 -0.00010 0.00000 0.00003 0.00003 2.66704 R22 2.02791 -0.00003 0.00000 0.00015 0.00015 2.02806 R23 2.66745 -0.00009 0.00000 0.00002 0.00002 2.66747 R24 2.02811 -0.00010 0.00000 0.00009 0.00009 2.02820 R25 2.74614 -0.00005 0.00000 -0.00015 -0.00015 2.74599 R26 2.74597 -0.00006 0.00000 -0.00016 -0.00016 2.74582 R27 2.07335 0.00000 0.00000 -0.00001 -0.00001 2.07334 R28 2.07465 -0.00001 0.00000 -0.00001 -0.00001 2.07465 A1 2.09559 0.00001 0.00000 -0.00126 -0.00126 2.09432 A2 1.70065 0.00008 0.00000 0.00277 0.00277 1.70342 A3 2.09657 -0.00003 0.00000 -0.00022 -0.00022 2.09635 A4 2.16341 0.00001 0.00000 0.00270 0.00270 2.16611 A5 1.66129 -0.00010 0.00000 0.00114 0.00114 1.66243 A6 2.01536 0.00003 0.00000 0.00057 0.00057 2.01593 A7 1.49185 -0.00003 0.00000 0.00148 0.00148 1.49333 A8 1.71389 -0.00002 0.00000 -0.00178 -0.00178 1.71211 A9 1.39151 -0.00001 0.00000 -0.00187 -0.00186 1.38964 A10 2.06094 -0.00006 0.00000 -0.00087 -0.00087 2.06007 A11 2.10979 0.00002 0.00000 0.00015 0.00015 2.10994 A12 2.09660 0.00004 0.00000 0.00037 0.00037 2.09697 A13 1.96929 0.00004 0.00000 -0.00057 -0.00057 1.96872 A14 1.87894 -0.00004 0.00000 -0.00012 -0.00012 1.87882 A15 1.93827 0.00001 0.00000 0.00053 0.00053 1.93880 A16 1.90635 0.00002 0.00000 -0.00022 -0.00022 1.90614 A17 1.92673 -0.00003 0.00000 0.00039 0.00039 1.92712 A18 1.83873 0.00000 0.00000 0.00000 0.00000 1.83873 A19 1.92672 -0.00007 0.00000 0.00045 0.00045 1.92718 A20 1.90629 0.00001 0.00000 -0.00020 -0.00020 1.90610 A21 1.96933 0.00008 0.00000 -0.00051 -0.00051 1.96882 A22 1.83868 0.00003 0.00000 0.00002 0.00002 1.83871 A23 1.93833 0.00002 0.00000 0.00041 0.00040 1.93874 A24 1.87895 -0.00007 0.00000 -0.00016 -0.00016 1.87879 A25 2.09644 0.00005 0.00000 0.00044 0.00044 2.09689 A26 2.06117 -0.00009 0.00000 -0.00098 -0.00099 2.06019 A27 2.10977 0.00003 0.00000 0.00019 0.00019 2.10996 A28 1.69922 0.00003 0.00000 -0.00177 -0.00177 1.69745 A29 1.69803 0.00012 0.00000 -0.00045 -0.00045 1.69758 A30 2.09579 0.00002 0.00000 -0.00116 -0.00117 2.09462 A31 1.66036 -0.00011 0.00000 0.00126 0.00126 1.66161 A32 2.01564 0.00003 0.00000 0.00045 0.00045 2.01609 A33 1.69869 0.00010 0.00000 0.00370 0.00370 1.70239 A34 2.09709 -0.00003 0.00000 -0.00043 -0.00043 2.09666 A35 1.71437 -0.00004 0.00000 -0.00227 -0.00228 1.71210 A36 1.88263 -0.00005 0.00000 -0.00045 -0.00045 1.88218 A37 1.77919 -0.00003 0.00000 -0.00062 -0.00062 1.77857 A38 1.52685 0.00000 0.00000 0.00570 0.00571 1.53256 A39 1.90674 0.00005 0.00000 -0.00035 -0.00035 1.90639 A40 2.30149 0.00001 0.00000 -0.00167 -0.00168 2.29981 A41 1.94826 -0.00002 0.00000 -0.00070 -0.00071 1.94755 A42 1.88251 0.00008 0.00000 0.00051 0.00051 1.88302 A43 1.77970 -0.00005 0.00000 -0.00085 -0.00085 1.77885 A44 1.90645 0.00003 0.00000 -0.00034 -0.00034 1.90611 A45 2.30008 0.00009 0.00000 -0.00085 -0.00086 2.29922 A46 1.94802 -0.00006 0.00000 -0.00075 -0.00076 1.94726 A47 1.86945 0.00000 0.00000 0.00032 0.00032 1.86977 A48 1.86943 0.00001 0.00000 0.00034 0.00034 1.86977 A49 1.85896 -0.00009 0.00000 -0.00016 -0.00016 1.85880 A50 1.88602 0.00003 0.00000 0.00006 0.00006 1.88608 A51 1.89731 0.00000 0.00000 0.00001 0.00001 1.89733 A52 1.88603 0.00004 0.00000 0.00008 0.00008 1.88610 A53 1.89747 0.00000 0.00000 0.00001 0.00001 1.89748 A54 2.03081 0.00000 0.00000 -0.00002 -0.00002 2.03079 A55 0.96339 -0.00004 0.00000 -0.00087 -0.00087 0.96253 A56 1.78207 0.00006 0.00000 -0.00328 -0.00329 1.77879 A57 1.78397 -0.00002 0.00000 -0.00439 -0.00439 1.77958 D1 0.61461 -0.00002 0.00000 0.00472 0.00472 0.61933 D2 -2.71717 -0.00006 0.00000 0.00270 0.00270 -2.71447 D3 -1.13810 0.00005 0.00000 0.00199 0.00199 -1.13611 D4 1.81330 0.00001 0.00000 -0.00004 -0.00004 1.81327 D5 -2.95338 0.00003 0.00000 0.00243 0.00243 -2.95095 D6 -0.00197 -0.00001 0.00000 0.00040 0.00040 -0.00157 D7 -1.23995 0.00001 0.00000 0.00152 0.00152 -1.23843 D8 1.71146 -0.00003 0.00000 -0.00051 -0.00051 1.71095 D9 -0.58434 -0.00003 0.00000 -0.00493 -0.00493 -0.58927 D10 1.52043 -0.00001 0.00000 -0.00563 -0.00563 1.51480 D11 -2.75826 -0.00003 0.00000 -0.00542 -0.00542 -2.76368 D12 1.19065 0.00000 0.00000 -0.00125 -0.00125 1.18940 D13 -2.98777 0.00002 0.00000 -0.00196 -0.00196 -2.98972 D14 -0.98327 0.00000 0.00000 -0.00175 -0.00175 -0.98502 D15 2.96468 -0.00007 0.00000 -0.00258 -0.00258 2.96210 D16 -1.21374 -0.00004 0.00000 -0.00328 -0.00328 -1.21701 D17 0.79076 -0.00006 0.00000 -0.00307 -0.00307 0.78769 D18 1.63195 -0.00004 0.00000 -0.00112 -0.00112 1.63084 D19 -2.54646 -0.00001 0.00000 -0.00182 -0.00182 -2.54828 D20 -0.54197 -0.00003 0.00000 -0.00161 -0.00161 -0.54358 D21 0.99926 0.00005 0.00000 -0.00011 -0.00011 0.99915 D22 -1.00726 0.00000 0.00000 0.00047 0.00047 -1.00679 D23 -1.11747 0.00004 0.00000 0.00043 0.00043 -1.11704 D24 -3.12399 0.00000 0.00000 0.00101 0.00101 -3.12298 D25 3.12887 0.00003 0.00000 -0.00008 -0.00008 3.12879 D26 1.12235 -0.00001 0.00000 0.00050 0.00050 1.12285 D27 2.43913 0.00002 0.00000 0.00083 0.00083 2.43996 D28 0.28280 0.00003 0.00000 0.00034 0.00034 0.28314 D29 -1.75787 -0.00002 0.00000 -0.00023 -0.00023 -1.75809 D30 2.95245 -0.00005 0.00000 -0.00175 -0.00175 2.95070 D31 -0.00082 0.00001 0.00000 0.00029 0.00029 -0.00054 D32 -0.00045 -0.00001 0.00000 0.00029 0.00029 -0.00016 D33 -2.95372 0.00005 0.00000 0.00232 0.00232 -2.95140 D34 -2.18031 -0.00002 0.00000 -0.00017 -0.00016 -2.18047 D35 2.08904 -0.00001 0.00000 -0.00033 -0.00033 2.08870 D36 0.00001 0.00001 0.00000 0.00034 0.00034 0.00035 D37 2.01385 -0.00001 0.00000 0.00050 0.00050 2.01435 D38 0.00001 0.00000 0.00000 0.00033 0.00033 0.00034 D39 -2.08901 0.00003 0.00000 0.00100 0.00100 -2.08802 D40 -0.00009 0.00000 0.00000 0.00041 0.00041 0.00032 D41 -2.01393 0.00000 0.00000 0.00024 0.00023 -2.01370 D42 2.18023 0.00003 0.00000 0.00091 0.00091 2.18114 D43 0.55411 0.00007 0.00000 0.00054 0.00054 0.55465 D44 -1.64368 0.00003 0.00000 0.00060 0.00060 -1.64308 D45 2.58351 0.00002 0.00000 0.00066 0.00066 2.58417 D46 1.64166 -0.00004 0.00000 -0.00006 -0.00007 1.64160 D47 -2.58563 -0.00005 0.00000 -0.00005 -0.00006 -2.58569 D48 -0.55622 -0.00010 0.00000 -0.00003 -0.00004 -0.55625 D49 0.58395 0.00002 0.00000 0.00456 0.00456 0.58851 D50 -1.18821 -0.00004 0.00000 -0.00030 -0.00030 -1.18851 D51 -2.96236 0.00006 0.00000 0.00154 0.00153 -2.96083 D52 2.75794 0.00000 0.00000 0.00509 0.00509 2.76302 D53 0.98578 -0.00006 0.00000 0.00022 0.00022 0.98600 D54 -0.78837 0.00004 0.00000 0.00206 0.00206 -0.78632 D55 -1.52077 0.00000 0.00000 0.00524 0.00524 -1.51554 D56 2.99025 -0.00005 0.00000 0.00037 0.00037 2.99062 D57 1.21610 0.00004 0.00000 0.00221 0.00221 1.21831 D58 -0.61337 0.00002 0.00000 -0.00502 -0.00502 -0.61839 D59 1.13709 -0.00005 0.00000 -0.00155 -0.00155 1.13554 D60 2.95185 -0.00004 0.00000 -0.00205 -0.00204 2.94980 D61 2.71805 0.00007 0.00000 -0.00300 -0.00300 2.71505 D62 -1.81468 0.00000 0.00000 0.00047 0.00047 -1.81420 D63 0.00008 0.00001 0.00000 -0.00002 -0.00002 0.00006 D64 -0.39312 -0.00002 0.00000 -0.00045 -0.00045 -0.39358 D65 0.44366 0.00018 0.00000 -0.00292 -0.00292 0.44074 D66 -0.44482 -0.00005 0.00000 0.00439 0.00439 -0.44044 D67 1.11636 -0.00001 0.00000 0.00062 0.00062 1.11698 D68 3.12301 0.00001 0.00000 -0.00022 -0.00022 3.12279 D69 -1.21276 -0.00001 0.00000 0.00024 0.00024 -1.21252 D70 -1.00002 -0.00003 0.00000 0.00088 0.00088 -0.99914 D71 1.00663 -0.00001 0.00000 0.00004 0.00003 1.00667 D72 2.95405 -0.00003 0.00000 0.00049 0.00049 2.95454 D73 -3.12980 -0.00001 0.00000 0.00095 0.00095 -3.12885 D74 -1.12315 0.00001 0.00000 0.00011 0.00011 -1.12304 D75 0.82427 -0.00001 0.00000 0.00056 0.00056 0.82483 D76 0.00050 -0.00002 0.00000 -0.00049 -0.00049 0.00002 D77 1.92159 -0.00002 0.00000 -0.00138 -0.00139 1.92021 D78 -1.80280 0.00006 0.00000 -0.00563 -0.00563 -1.80843 D79 -1.92019 0.00001 0.00000 0.00061 0.00061 -1.91957 D80 0.00090 0.00001 0.00000 -0.00029 -0.00029 0.00062 D81 2.55970 0.00009 0.00000 -0.00454 -0.00453 2.55516 D82 1.80019 -0.00006 0.00000 0.00642 0.00642 1.80661 D83 -2.56190 -0.00007 0.00000 0.00552 0.00552 -2.55638 D84 -0.00311 0.00002 0.00000 0.00128 0.00127 -0.00184 D85 -1.89428 0.00004 0.00000 0.00183 0.00183 -1.89245 D86 0.09458 -0.00001 0.00000 0.00090 0.00090 0.09548 D87 2.78257 0.00006 0.00000 -0.00403 -0.00403 2.77853 D88 0.73641 -0.00005 0.00000 -0.00207 -0.00206 0.73435 D89 -1.21659 0.00001 0.00000 -0.00634 -0.00633 -1.22292 D90 2.51401 -0.00008 0.00000 -0.00050 -0.00050 2.51351 D91 1.89284 0.00008 0.00000 -0.00041 -0.00041 1.89243 D92 -0.09602 0.00000 0.00000 -0.00045 -0.00045 -0.09647 D93 -2.78044 -0.00012 0.00000 0.00295 0.00295 -2.77748 D94 1.21955 -0.00006 0.00000 0.00486 0.00486 1.22441 D95 -2.51516 0.00006 0.00000 0.00064 0.00063 -2.51453 D96 -0.15048 0.00002 0.00000 -0.00115 -0.00116 -0.15163 D97 -2.17330 0.00001 0.00000 -0.00119 -0.00119 -2.17449 D98 1.89127 -0.00002 0.00000 -0.00122 -0.00122 1.89005 D99 0.15101 -0.00002 0.00000 0.00099 0.00099 0.15200 D100 2.17383 0.00000 0.00000 0.00102 0.00102 2.17485 D101 -1.89064 0.00002 0.00000 0.00105 0.00105 -1.88959 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.009185 0.001800 NO RMS Displacement 0.001881 0.001200 NO Predicted change in Energy= 5.646916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174194 0.100214 -0.021452 2 6 0 -0.568935 0.751318 1.139559 3 6 0 0.920469 0.686441 -0.880900 4 6 0 0.920589 2.229043 -0.878907 5 6 0 -0.568887 2.159266 1.141308 6 1 0 1.892129 0.320147 -0.485161 7 1 0 0.862375 0.302078 -1.916008 8 1 0 0.862229 2.616138 -1.912968 9 1 0 1.892467 2.594127 -0.482539 10 1 0 -1.034513 0.204898 1.954458 11 1 0 -1.034594 2.703625 1.957545 12 6 0 -0.173547 2.813302 -0.017670 13 6 0 -1.780784 2.156579 -1.273301 14 6 0 -1.779820 0.757289 -1.274258 15 8 0 -2.910784 2.620110 -0.566117 16 8 0 -2.909911 0.291535 -0.568224 17 6 0 -3.568260 1.455003 0.001157 18 1 0 -0.328043 3.886671 -0.119546 19 1 0 -0.327953 -0.973140 -0.125297 20 1 0 -1.448917 0.043545 -2.004322 21 1 0 -1.449724 2.872200 -2.001349 22 1 0 -4.611955 1.454916 -0.337174 23 1 0 -3.407983 1.454167 1.087249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388417 0.000000 3 C 1.510166 2.510933 0.000000 4 C 2.542772 2.911452 1.542603 0.000000 5 C 2.397392 1.407949 2.911481 2.510912 0.000000 6 H 2.129105 2.980346 1.111262 2.177799 3.476257 7 H 2.169001 3.403961 1.105694 2.189101 3.852901 8 H 3.313892 3.852753 2.189129 1.105681 3.403738 9 H 3.271588 3.476441 2.177782 1.111278 2.980645 10 H 2.157621 1.086001 3.477513 3.993438 2.167389 11 H 3.381488 2.167358 3.993503 3.477560 1.086025 12 C 2.713091 2.397350 2.542750 1.510040 1.388268 13 C 2.894287 3.043884 3.100332 2.730973 2.701674 14 C 2.139931 2.700516 2.729709 3.100737 3.044152 15 O 3.759715 3.447603 4.303100 3.863960 2.934648 16 O 2.796374 2.933954 3.863357 4.303858 3.448378 17 C 3.654538 3.284369 4.638686 4.639333 3.285144 18 H 3.790851 3.387301 3.518510 2.209851 2.152135 19 H 1.089273 2.152136 2.209911 3.518631 3.387375 20 H 2.357944 3.340553 2.699886 3.414311 3.891750 21 H 3.637427 3.890916 3.413322 2.700354 3.340725 22 H 4.650658 4.361398 5.611943 5.612645 4.362157 23 H 3.676928 2.925222 4.816484 4.816922 2.925843 6 7 8 9 10 6 H 0.000000 7 H 1.762964 0.000000 8 H 2.893250 2.314062 0.000000 9 H 2.273981 2.892994 1.762952 0.000000 10 H 3.811858 4.311396 4.936466 4.496062 0.000000 11 H 4.495941 4.936631 4.311202 3.812306 2.498728 12 C 3.271297 3.314072 2.168838 2.128979 3.381468 13 C 4.181380 3.292193 2.757878 3.782793 3.845050 14 C 3.781134 2.756855 3.292976 4.181683 3.359349 15 O 5.325820 4.629493 4.006202 4.804048 3.963198 16 O 4.802843 4.005842 4.630460 5.326547 3.144606 17 C 5.598236 4.963394 4.964005 5.599205 3.434825 18 H 4.216981 4.182545 2.499473 2.594822 4.284395 19 H 2.594390 2.499942 4.182729 4.217022 2.492465 20 H 3.680617 2.327382 3.459477 4.470585 3.983680 21 H 4.469875 3.458123 2.327769 3.681623 4.789083 22 H 6.603991 5.812919 5.813627 6.605030 4.428567 23 H 5.643551 5.346290 5.346606 5.644335 2.818880 11 12 13 14 15 11 H 0.000000 12 C 2.157523 0.000000 13 C 3.360718 2.142687 0.000000 14 C 3.845534 2.895914 1.399290 0.000000 15 O 3.145781 2.798319 1.411336 2.291429 0.000000 16 O 3.964152 3.761663 2.291386 1.411566 2.328576 17 C 3.435983 3.656420 2.304674 2.304779 1.453116 18 H 2.492613 1.089205 2.536696 3.637863 2.911040 19 H 4.284411 3.791118 3.636451 2.534249 4.447110 20 H 4.789998 3.639356 2.260407 1.073276 3.293050 21 H 3.984168 2.359466 1.073205 2.260636 2.063526 22 H 4.429731 4.652608 3.063363 3.063625 2.074626 23 H 2.819848 3.678271 2.951840 2.951825 2.083327 16 17 18 19 20 16 O 0.000000 17 C 1.453023 0.000000 18 H 4.448860 4.052972 0.000000 19 H 2.908968 4.051107 4.859815 0.000000 20 H 2.063584 3.241261 4.424744 2.412663 0.000000 21 H 3.293301 3.241400 2.414229 4.423188 2.828657 22 H 2.074558 1.097163 4.930790 4.928795 3.843977 23 H 2.083358 1.097855 4.106028 4.104714 3.922449 21 22 23 21 H 0.000000 22 H 3.844200 0.000000 23 H 3.922377 1.865081 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988920 1.356311 0.291642 2 6 0 -0.600103 0.702752 1.453272 3 6 0 -2.079932 0.772469 -0.574050 4 6 0 -2.081135 -0.770134 -0.574956 5 6 0 -0.601140 -0.705197 1.452376 6 1 0 -3.053189 1.138705 -0.182202 7 1 0 -2.016696 1.158732 -1.608149 8 1 0 -2.018177 -1.155330 -1.609456 9 1 0 -3.055122 -1.135274 -0.183854 10 1 0 -0.137988 1.247314 2.271380 11 1 0 -0.139662 -1.251413 2.269772 12 6 0 -0.991474 -1.356779 0.290323 13 6 0 0.622115 -0.698835 -0.956492 14 6 0 0.622129 0.700454 -0.954824 15 8 0 1.748449 -1.164488 -0.244868 16 8 0 1.749208 1.164087 -0.242604 17 6 0 2.404058 -0.000912 0.327683 18 1 0 -0.837247 -2.430063 0.187159 19 1 0 -0.833926 2.429749 0.190539 20 1 0 0.295165 1.415800 -1.685095 21 1 0 0.293988 -1.412856 -1.687434 22 1 0 3.449334 -0.000926 -0.005730 23 1 0 2.238669 -0.001999 1.413008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532931 1.0816833 0.9945483 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1587084099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000674 -0.000018 -0.000221 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615362707299E-02 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006078 -0.000054482 -0.000124877 2 6 -0.000076319 0.000161146 0.000074591 3 6 0.000022336 0.000021524 0.000012323 4 6 0.000038420 -0.000023418 0.000006825 5 6 -0.000076380 -0.000162881 0.000088012 6 1 0.000003233 0.000004534 -0.000004443 7 1 0.000023722 0.000001822 0.000000246 8 1 0.000023514 -0.000004123 -0.000011884 9 1 0.000005980 -0.000003871 -0.000007673 10 1 0.000025325 -0.000005132 0.000012273 11 1 0.000021020 0.000004431 0.000009782 12 6 -0.000055179 0.000049903 -0.000159353 13 6 0.000102530 0.000216564 0.000092663 14 6 0.000076430 -0.000212197 0.000085349 15 8 -0.000044309 -0.000010638 -0.000007240 16 8 -0.000031600 0.000010366 -0.000016968 17 6 -0.000002838 0.000002937 0.000007385 18 1 0.000014916 0.000010177 0.000014407 19 1 0.000012266 -0.000004271 0.000009771 20 1 -0.000051397 -0.000002547 -0.000053940 21 1 -0.000029231 0.000000441 -0.000028648 22 1 -0.000000782 -0.000000263 0.000004390 23 1 0.000004419 -0.000000022 -0.000002990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216564 RMS 0.000062417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146055 RMS 0.000021619 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06825 0.00077 0.00241 0.00449 0.00489 Eigenvalues --- 0.00637 0.00857 0.00940 0.01178 0.01316 Eigenvalues --- 0.01478 0.01608 0.01783 0.01925 0.02107 Eigenvalues --- 0.02269 0.02392 0.02557 0.02795 0.02944 Eigenvalues --- 0.03142 0.03506 0.03987 0.04489 0.04913 Eigenvalues --- 0.05066 0.05267 0.05636 0.05796 0.05834 Eigenvalues --- 0.06731 0.07133 0.08510 0.08867 0.08904 Eigenvalues --- 0.10228 0.10235 0.10427 0.11772 0.18609 Eigenvalues --- 0.20930 0.21735 0.22623 0.23070 0.23837 Eigenvalues --- 0.24079 0.25114 0.25437 0.26341 0.26465 Eigenvalues --- 0.26700 0.27579 0.28101 0.29338 0.30022 Eigenvalues --- 0.30474 0.32179 0.33092 0.36057 0.42080 Eigenvalues --- 0.53112 0.53282 0.60241 Eigenvectors required to have negative eigenvalues: R18 R3 R5 D81 D83 1 -0.54631 -0.48851 -0.18176 -0.17497 0.16034 D93 D78 D82 R6 D87 1 0.14547 -0.14031 0.13946 -0.12986 -0.12802 RFO step: Lambda0=3.173127781D-07 Lambda=-5.45213040D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046017 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62373 0.00012 0.00000 0.00000 0.00000 2.62372 R2 2.85380 0.00002 0.00000 -0.00007 -0.00007 2.85373 R3 4.04388 -0.00005 0.00000 0.00225 0.00225 4.04614 R4 2.05843 0.00000 0.00000 -0.00006 -0.00006 2.05837 R5 4.45587 0.00001 0.00000 0.00213 0.00213 4.45800 R6 2.66064 -0.00009 0.00000 0.00001 0.00001 2.66065 R7 2.05225 0.00000 0.00000 0.00000 0.00000 2.05225 R8 2.91510 0.00000 0.00000 -0.00009 -0.00009 2.91501 R9 2.09998 0.00000 0.00000 0.00005 0.00005 2.10003 R10 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 R11 2.08943 0.00001 0.00000 0.00003 0.00003 2.08946 R12 2.10001 0.00000 0.00000 0.00002 0.00002 2.10004 R13 2.85356 0.00004 0.00000 0.00005 0.00005 2.85361 R14 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 R15 2.62345 0.00013 0.00000 0.00008 0.00008 2.62353 R16 4.39811 0.00003 0.00000 0.00352 0.00352 4.40163 R17 4.39885 0.00002 0.00000 0.00217 0.00217 4.40102 R18 4.04909 -0.00007 0.00000 0.00052 0.00052 4.04961 R19 2.05830 0.00001 0.00000 -0.00001 -0.00001 2.05829 R20 2.64428 0.00015 0.00000 0.00015 0.00015 2.64443 R21 2.66704 0.00002 0.00000 0.00006 0.00006 2.66710 R22 2.02806 0.00001 0.00000 -0.00001 -0.00001 2.02805 R23 2.66747 0.00001 0.00000 -0.00006 -0.00006 2.66741 R24 2.02820 0.00002 0.00000 -0.00002 -0.00002 2.02818 R25 2.74599 0.00002 0.00000 -0.00004 -0.00004 2.74595 R26 2.74582 0.00002 0.00000 0.00001 0.00001 2.74582 R27 2.07334 0.00000 0.00000 -0.00002 -0.00002 2.07332 R28 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.09432 -0.00001 0.00000 0.00005 0.00005 2.09437 A2 1.70342 -0.00001 0.00000 -0.00080 -0.00080 1.70262 A3 2.09635 0.00000 0.00000 0.00012 0.00012 2.09646 A4 2.16611 0.00000 0.00000 -0.00105 -0.00105 2.16506 A5 1.66243 0.00001 0.00000 0.00018 0.00018 1.66260 A6 2.01593 0.00000 0.00000 0.00005 0.00005 2.01598 A7 1.49333 0.00001 0.00000 0.00033 0.00033 1.49366 A8 1.71211 0.00000 0.00000 0.00012 0.00012 1.71223 A9 1.38964 0.00000 0.00000 0.00026 0.00026 1.38990 A10 2.06007 0.00001 0.00000 0.00012 0.00012 2.06019 A11 2.10994 0.00000 0.00000 -0.00003 -0.00003 2.10991 A12 2.09697 0.00000 0.00000 0.00003 0.00003 2.09700 A13 1.96872 0.00001 0.00000 0.00016 0.00016 1.96888 A14 1.87882 0.00000 0.00000 -0.00009 -0.00009 1.87873 A15 1.93880 -0.00001 0.00000 0.00015 0.00015 1.93895 A16 1.90614 -0.00001 0.00000 -0.00008 -0.00008 1.90605 A17 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A18 1.83873 0.00000 0.00000 -0.00017 -0.00017 1.83857 A19 1.92718 0.00001 0.00000 -0.00006 -0.00006 1.92712 A20 1.90610 -0.00001 0.00000 -0.00005 -0.00005 1.90605 A21 1.96882 0.00000 0.00000 0.00009 0.00009 1.96891 A22 1.83871 0.00000 0.00000 -0.00016 -0.00016 1.83854 A23 1.93874 -0.00001 0.00000 0.00018 0.00018 1.93892 A24 1.87879 0.00001 0.00000 -0.00002 -0.00002 1.87876 A25 2.09689 0.00000 0.00000 0.00004 0.00004 2.09693 A26 2.06019 0.00001 0.00000 0.00010 0.00010 2.06029 A27 2.10996 0.00000 0.00000 -0.00005 -0.00005 2.10991 A28 1.69745 0.00000 0.00000 -0.00037 -0.00037 1.69708 A29 1.69758 -0.00001 0.00000 -0.00024 -0.00024 1.69734 A30 2.09462 -0.00001 0.00000 0.00003 0.00003 2.09465 A31 1.66161 0.00001 0.00000 0.00036 0.00036 1.66197 A32 2.01609 0.00001 0.00000 -0.00002 -0.00002 2.01607 A33 1.70239 -0.00001 0.00000 -0.00051 -0.00051 1.70188 A34 2.09666 0.00000 0.00000 -0.00003 -0.00003 2.09663 A35 1.71210 0.00000 0.00000 0.00022 0.00022 1.71232 A36 1.88218 0.00000 0.00000 0.00008 0.00008 1.88227 A37 1.77857 0.00002 0.00000 0.00032 0.00032 1.77889 A38 1.53256 0.00001 0.00000 -0.00006 -0.00006 1.53251 A39 1.90639 -0.00002 0.00000 -0.00010 -0.00010 1.90629 A40 2.29981 -0.00001 0.00000 0.00003 0.00003 2.29984 A41 1.94755 0.00002 0.00000 -0.00009 -0.00009 1.94746 A42 1.88302 -0.00002 0.00000 -0.00020 -0.00020 1.88282 A43 1.77885 0.00002 0.00000 0.00011 0.00011 1.77896 A44 1.90611 -0.00001 0.00000 -0.00001 -0.00001 1.90609 A45 2.29922 -0.00001 0.00000 0.00009 0.00009 2.29931 A46 1.94726 0.00002 0.00000 -0.00006 -0.00006 1.94721 A47 1.86977 0.00000 0.00000 0.00002 0.00002 1.86979 A48 1.86977 0.00000 0.00000 0.00001 0.00001 1.86978 A49 1.85880 0.00003 0.00000 -0.00006 -0.00006 1.85873 A50 1.88608 -0.00001 0.00000 0.00003 0.00003 1.88611 A51 1.89733 0.00000 0.00000 0.00002 0.00002 1.89735 A52 1.88610 -0.00001 0.00000 0.00002 0.00002 1.88612 A53 1.89748 0.00000 0.00000 -0.00001 -0.00001 1.89747 A54 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A55 0.96253 0.00000 0.00000 -0.00063 -0.00063 0.96190 A56 1.77879 -0.00002 0.00000 -0.00014 -0.00014 1.77865 A57 1.77958 0.00000 0.00000 -0.00030 -0.00030 1.77929 D1 0.61933 0.00000 0.00000 -0.00065 -0.00065 0.61868 D2 -2.71447 0.00001 0.00000 0.00008 0.00008 -2.71440 D3 -1.13611 -0.00001 0.00000 -0.00038 -0.00038 -1.13649 D4 1.81327 0.00001 0.00000 0.00035 0.00035 1.81362 D5 -2.95095 -0.00001 0.00000 -0.00005 -0.00005 -2.95101 D6 -0.00157 0.00001 0.00000 0.00067 0.00067 -0.00090 D7 -1.23843 -0.00001 0.00000 -0.00032 -0.00032 -1.23876 D8 1.71095 0.00001 0.00000 0.00040 0.00040 1.71135 D9 -0.58927 0.00001 0.00000 0.00035 0.00035 -0.58891 D10 1.51480 0.00000 0.00000 0.00028 0.00028 1.51509 D11 -2.76368 0.00000 0.00000 0.00012 0.00012 -2.76357 D12 1.18940 0.00000 0.00000 -0.00047 -0.00047 1.18893 D13 -2.98972 0.00000 0.00000 -0.00054 -0.00054 -2.99026 D14 -0.98502 0.00000 0.00000 -0.00071 -0.00071 -0.98573 D15 2.96210 0.00001 0.00000 -0.00023 -0.00023 2.96187 D16 -1.21701 0.00001 0.00000 -0.00030 -0.00030 -1.21732 D17 0.78769 0.00001 0.00000 -0.00047 -0.00047 0.78722 D18 1.63084 0.00001 0.00000 -0.00068 -0.00068 1.63016 D19 -2.54828 0.00000 0.00000 -0.00075 -0.00075 -2.54903 D20 -0.54358 0.00000 0.00000 -0.00092 -0.00092 -0.54450 D21 0.99915 0.00000 0.00000 0.00005 0.00005 0.99919 D22 -1.00679 0.00001 0.00000 0.00009 0.00009 -1.00671 D23 -1.11704 0.00001 0.00000 0.00011 0.00011 -1.11693 D24 -3.12298 0.00002 0.00000 0.00015 0.00015 -3.12283 D25 3.12879 0.00000 0.00000 0.00000 0.00000 3.12879 D26 1.12285 0.00001 0.00000 0.00004 0.00004 1.12289 D27 2.43996 -0.00001 0.00000 0.00025 0.00025 2.44022 D28 0.28314 0.00000 0.00000 0.00032 0.00032 0.28346 D29 -1.75809 0.00000 0.00000 0.00039 0.00039 -1.75770 D30 2.95070 0.00002 0.00000 0.00077 0.00077 2.95147 D31 -0.00054 0.00000 0.00000 0.00026 0.00026 -0.00028 D32 -0.00016 0.00000 0.00000 0.00005 0.00005 -0.00011 D33 -2.95140 -0.00002 0.00000 -0.00046 -0.00046 -2.95186 D34 -2.18047 0.00000 0.00000 -0.00002 -0.00002 -2.18049 D35 2.08870 0.00000 0.00000 0.00024 0.00024 2.08894 D36 0.00035 0.00000 0.00000 0.00024 0.00024 0.00059 D37 2.01435 0.00000 0.00000 0.00005 0.00005 2.01440 D38 0.00034 0.00000 0.00000 0.00031 0.00031 0.00064 D39 -2.08802 -0.00001 0.00000 0.00031 0.00031 -2.08770 D40 0.00032 0.00000 0.00000 0.00030 0.00030 0.00061 D41 -2.01370 0.00000 0.00000 0.00056 0.00056 -2.01314 D42 2.18114 0.00000 0.00000 0.00056 0.00056 2.18170 D43 0.55465 0.00000 0.00000 0.00073 0.00073 0.55537 D44 -1.64308 -0.00001 0.00000 0.00041 0.00041 -1.64268 D45 2.58417 0.00000 0.00000 0.00060 0.00060 2.58477 D46 1.64160 0.00001 0.00000 0.00061 0.00061 1.64220 D47 -2.58569 0.00000 0.00000 0.00043 0.00043 -2.58526 D48 -0.55625 0.00001 0.00000 0.00040 0.00040 -0.55586 D49 0.58851 -0.00001 0.00000 -0.00064 -0.00064 0.58787 D50 -1.18851 0.00000 0.00000 -0.00027 -0.00027 -1.18878 D51 -2.96083 -0.00001 0.00000 -0.00069 -0.00069 -2.96152 D52 2.76302 0.00000 0.00000 -0.00050 -0.00050 2.76252 D53 0.98600 0.00000 0.00000 -0.00013 -0.00013 0.98587 D54 -0.78632 -0.00001 0.00000 -0.00056 -0.00056 -0.78687 D55 -1.51554 0.00000 0.00000 -0.00062 -0.00062 -1.51615 D56 2.99062 0.00000 0.00000 -0.00025 -0.00025 2.99038 D57 1.21831 -0.00001 0.00000 -0.00067 -0.00067 1.21764 D58 -0.61839 0.00001 0.00000 0.00040 0.00040 -0.61799 D59 1.13554 0.00001 0.00000 0.00052 0.00052 1.13606 D60 2.94980 0.00001 0.00000 0.00045 0.00045 2.95026 D61 2.71505 -0.00001 0.00000 -0.00013 -0.00013 2.71493 D62 -1.81420 -0.00001 0.00000 -0.00001 -0.00001 -1.81421 D63 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D64 -0.39358 0.00000 0.00000 -0.00043 -0.00043 -0.39401 D65 0.44074 -0.00002 0.00000 -0.00058 -0.00058 0.44016 D66 -0.44044 0.00001 0.00000 -0.00055 -0.00055 -0.44099 D67 1.11698 -0.00001 0.00000 -0.00035 -0.00035 1.11663 D68 3.12279 -0.00002 0.00000 -0.00029 -0.00029 3.12251 D69 -1.21252 0.00000 0.00000 -0.00038 -0.00038 -1.21290 D70 -0.99914 0.00000 0.00000 -0.00036 -0.00036 -0.99951 D71 1.00667 -0.00001 0.00000 -0.00030 -0.00030 1.00637 D72 2.95454 0.00001 0.00000 -0.00039 -0.00039 2.95414 D73 -3.12885 0.00000 0.00000 -0.00026 -0.00026 -3.12911 D74 -1.12304 -0.00001 0.00000 -0.00020 -0.00020 -1.12324 D75 0.82483 0.00001 0.00000 -0.00029 -0.00029 0.82454 D76 0.00002 0.00000 0.00000 0.00018 0.00018 0.00020 D77 1.92021 0.00001 0.00000 0.00021 0.00021 1.92042 D78 -1.80843 -0.00001 0.00000 0.00023 0.00023 -1.80821 D79 -1.91957 -0.00001 0.00000 -0.00018 -0.00018 -1.91975 D80 0.00062 0.00000 0.00000 -0.00015 -0.00015 0.00047 D81 2.55516 -0.00002 0.00000 -0.00013 -0.00013 2.55503 D82 1.80661 0.00001 0.00000 0.00020 0.00020 1.80681 D83 -2.55638 0.00002 0.00000 0.00023 0.00023 -2.55615 D84 -0.00184 0.00000 0.00000 0.00025 0.00025 -0.00159 D85 -1.89245 0.00000 0.00000 0.00043 0.00043 -1.89202 D86 0.09548 0.00000 0.00000 0.00063 0.00063 0.09611 D87 2.77853 -0.00002 0.00000 0.00038 0.00038 2.77891 D88 0.73435 0.00001 0.00000 0.00006 0.00006 0.73441 D89 -1.22292 0.00000 0.00000 -0.00001 -0.00001 -1.22293 D90 2.51351 0.00003 0.00000 0.00038 0.00038 2.51389 D91 1.89243 -0.00002 0.00000 -0.00056 -0.00056 1.89186 D92 -0.09647 0.00000 0.00000 -0.00039 -0.00039 -0.09686 D93 -2.77748 0.00002 0.00000 -0.00045 -0.00045 -2.77794 D94 1.22441 0.00000 0.00000 0.00041 0.00041 1.22482 D95 -2.51453 -0.00002 0.00000 0.00044 0.00044 -2.51409 D96 -0.15163 -0.00001 0.00000 -0.00085 -0.00085 -0.15249 D97 -2.17449 -0.00001 0.00000 -0.00086 -0.00086 -2.17535 D98 1.89005 0.00000 0.00000 -0.00089 -0.00089 1.88916 D99 0.15200 0.00001 0.00000 0.00076 0.00076 0.15276 D100 2.17485 0.00001 0.00000 0.00077 0.00077 2.17562 D101 -1.88959 0.00000 0.00000 0.00078 0.00078 -1.88881 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002244 0.001800 NO RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-1.139488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173733 0.099946 -0.021371 2 6 0 -0.569328 0.751250 1.139234 3 6 0 0.920969 0.686372 -0.880566 4 6 0 0.920824 2.228928 -0.878921 5 6 0 -0.569307 2.159206 1.140912 6 1 0 1.892602 0.320414 -0.484383 7 1 0 0.863562 0.301768 -1.915619 8 1 0 0.862708 2.615727 -1.913123 9 1 0 1.892650 2.594218 -0.482581 10 1 0 -1.034915 0.204836 1.954136 11 1 0 -1.034994 2.703631 1.957112 12 6 0 -0.173421 2.813335 -0.017878 13 6 0 -1.781227 2.156822 -1.273358 14 6 0 -1.780401 0.757452 -1.274655 15 8 0 -2.911311 2.620170 -0.566120 16 8 0 -2.910474 0.291665 -0.568676 17 6 0 -3.568375 1.455014 0.001476 18 1 0 -0.327548 3.886769 -0.119582 19 1 0 -0.327334 -0.973397 -0.125247 20 1 0 -1.449630 0.043786 -2.004841 21 1 0 -1.450318 2.872610 -2.001303 22 1 0 -4.612337 1.455007 -0.335999 23 1 0 -3.407210 1.453945 1.087439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388415 0.000000 3 C 1.510127 2.510934 0.000000 4 C 2.542835 2.911534 1.542557 0.000000 5 C 2.397484 1.407956 2.911449 2.510991 0.000000 6 H 2.129021 2.980412 1.111286 2.177714 3.476167 7 H 2.169075 3.404018 1.105690 2.189057 3.852995 8 H 3.313923 3.852776 2.189059 1.105696 3.403852 9 H 3.271704 3.476802 2.177713 1.111291 2.980972 10 H 2.157606 1.086004 3.477484 3.993503 2.167414 11 H 3.381618 2.167385 3.993438 3.477593 1.086023 12 C 2.713391 2.397466 2.542812 1.510065 1.388310 13 C 2.895210 3.043834 3.101351 2.731640 2.701380 14 C 2.141124 2.700665 2.730890 3.101364 3.044113 15 O 3.760666 3.447604 4.304047 3.864734 2.934524 16 O 2.797508 2.934133 3.864328 4.304426 3.448400 17 C 3.655177 3.283908 4.639291 4.639714 3.284602 18 H 3.791218 3.387411 3.518584 2.209856 2.152154 19 H 1.089243 2.152181 2.209887 3.518637 3.387464 20 H 2.359071 3.340755 2.701232 3.414908 3.891752 21 H 3.638332 3.890923 3.414482 2.701182 3.340456 22 H 4.651492 4.360906 5.612916 5.613340 4.361565 23 H 3.676703 2.924044 4.816155 4.816539 2.924713 6 7 8 9 10 6 H 0.000000 7 H 1.762869 0.000000 8 H 2.893171 2.313961 0.000000 9 H 2.273805 2.892741 1.762864 0.000000 10 H 3.811835 4.311451 4.936502 4.496373 0.000000 11 H 4.495714 4.936751 4.311348 3.812502 2.498796 12 C 3.271197 3.314321 2.169001 2.128992 3.381608 13 C 4.182332 3.293727 2.758675 3.783387 3.844989 14 C 3.782391 2.758446 3.293456 4.182391 3.359497 15 O 5.326644 4.630961 4.007200 4.804757 3.963129 16 O 4.803902 4.007207 4.630951 5.327210 3.144812 17 C 5.598718 4.964604 4.964619 5.599543 3.434275 18 H 4.216756 4.182909 2.499809 2.594558 4.284542 19 H 2.594426 2.499942 4.182644 4.217096 2.492536 20 H 3.682232 2.329243 3.459798 4.471333 3.983895 21 H 4.471002 3.459857 2.328917 3.682316 4.789057 22 H 6.604813 5.814691 5.814697 6.605614 4.427820 23 H 5.643007 5.346528 5.346523 5.643908 2.817662 11 12 13 14 15 11 H 0.000000 12 C 2.157529 0.000000 13 C 3.360327 2.142961 0.000000 14 C 3.845460 2.896296 1.399372 0.000000 15 O 3.145510 2.798915 1.411370 2.291440 0.000000 16 O 3.964166 3.762135 2.291416 1.411534 2.328506 17 C 3.435342 3.656655 2.304698 2.304768 1.453096 18 H 2.492580 1.089202 2.537144 3.638352 2.911959 19 H 4.284570 3.791379 3.637339 2.535424 4.448037 20 H 4.789966 3.639661 2.260519 1.073266 3.293051 21 H 3.983730 2.359652 1.073200 2.260723 2.063487 22 H 4.428860 4.652981 3.063718 3.063906 2.074620 23 H 2.818769 3.677915 2.951477 2.951457 2.083328 16 17 18 19 20 16 O 0.000000 17 C 1.453026 0.000000 18 H 4.449491 4.053523 0.000000 19 H 2.910262 4.051862 4.860170 0.000000 20 H 2.063511 3.241288 4.425132 2.413935 0.000000 21 H 3.293289 3.241430 2.414541 4.424076 2.828826 22 H 2.074570 1.097153 4.931503 4.929789 3.844385 23 H 2.083352 1.097857 4.106075 4.104660 3.922099 21 22 23 21 H 0.000000 22 H 3.844632 0.000000 23 H 3.922036 1.865075 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989672 1.356524 0.291549 2 6 0 -0.599926 0.703023 1.452898 3 6 0 -2.080655 0.772197 -0.573785 4 6 0 -2.081410 -0.770359 -0.574755 5 6 0 -0.600771 -0.704933 1.452188 6 1 0 -3.053931 1.138054 -0.181562 7 1 0 -2.018149 1.158520 -1.607902 8 1 0 -2.018647 -1.155440 -1.609327 9 1 0 -3.055304 -1.135750 -0.183618 10 1 0 -0.137867 1.247783 2.270910 11 1 0 -0.139249 -1.251012 2.269648 12 6 0 -0.991573 -1.356866 0.290439 13 6 0 0.622510 -0.699172 -0.956339 14 6 0 0.622500 0.700199 -0.955266 15 8 0 1.748981 -1.164380 -0.244574 16 8 0 1.749505 1.164125 -0.243184 17 6 0 2.404039 -0.000573 0.328086 18 1 0 -0.837590 -2.430217 0.187641 19 1 0 -0.834962 2.429952 0.190219 20 1 0 0.295587 1.415294 -1.685791 21 1 0 0.294619 -1.413531 -1.687048 22 1 0 3.449579 -0.000608 -0.004468 23 1 0 2.237761 -0.001248 1.413278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533435 1.0814140 0.9942703 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1404779552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 -0.000007 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615375530788E-02 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002917 0.000006101 0.000030844 2 6 0.000007813 -0.000000301 -0.000019783 3 6 -0.000001250 -0.000001290 -0.000000182 4 6 0.000000759 0.000001223 0.000000224 5 6 0.000003462 -0.000004225 -0.000011863 6 1 -0.000000211 -0.000000424 0.000000404 7 1 0.000000713 -0.000000198 0.000000604 8 1 0.000001240 0.000000687 -0.000000249 9 1 -0.000000383 0.000000405 0.000000221 10 1 0.000001121 0.000000192 -0.000000131 11 1 0.000000294 -0.000000224 -0.000000788 12 6 -0.000012124 -0.000008543 0.000009339 13 6 0.000007635 -0.000021122 0.000005005 14 6 -0.000011001 0.000022552 -0.000009024 15 8 -0.000001407 0.000003218 0.000001483 16 8 0.000005861 -0.000001962 -0.000003752 17 6 0.000000831 0.000001743 0.000002354 18 1 0.000001331 0.000001606 0.000001216 19 1 -0.000001342 0.000000913 0.000000155 20 1 -0.000003812 0.000001383 -0.000002649 21 1 -0.000002260 -0.000001668 -0.000003876 22 1 0.000000044 0.000000059 -0.000000046 23 1 -0.000000231 -0.000000126 0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030844 RMS 0.000006926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021685 RMS 0.000002659 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06635 0.00085 0.00239 0.00393 0.00490 Eigenvalues --- 0.00628 0.00843 0.00940 0.01159 0.01305 Eigenvalues --- 0.01475 0.01610 0.01793 0.01924 0.02110 Eigenvalues --- 0.02273 0.02402 0.02579 0.02797 0.02943 Eigenvalues --- 0.03141 0.03514 0.03989 0.04490 0.04908 Eigenvalues --- 0.05068 0.05264 0.05630 0.05785 0.05820 Eigenvalues --- 0.06732 0.07134 0.08510 0.08867 0.08904 Eigenvalues --- 0.10231 0.10237 0.10426 0.11771 0.18626 Eigenvalues --- 0.20931 0.21734 0.22623 0.23071 0.23837 Eigenvalues --- 0.24081 0.25114 0.25437 0.26342 0.26467 Eigenvalues --- 0.26700 0.27579 0.28100 0.29338 0.30022 Eigenvalues --- 0.30474 0.32178 0.33093 0.36140 0.42092 Eigenvalues --- 0.53111 0.53288 0.60321 Eigenvectors required to have negative eigenvalues: R18 R3 R5 D81 D83 1 -0.54436 -0.49187 -0.18863 -0.17201 0.15787 D93 D78 D82 D87 R6 1 0.14466 -0.14079 0.13892 -0.12772 -0.12631 RFO step: Lambda0=7.134382807D-10 Lambda=-2.09717761D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011655 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62372 -0.00002 0.00000 -0.00006 -0.00006 2.62367 R2 2.85373 0.00000 0.00000 -0.00002 -0.00002 2.85371 R3 4.04614 0.00000 0.00000 0.00067 0.00067 4.04680 R4 2.05837 0.00000 0.00000 -0.00001 -0.00001 2.05836 R5 4.45800 0.00001 0.00000 0.00052 0.00052 4.45852 R6 2.66065 -0.00001 0.00000 -0.00003 -0.00003 2.66062 R7 2.05225 0.00000 0.00000 0.00001 0.00001 2.05226 R8 2.91501 0.00000 0.00000 0.00001 0.00001 2.91502 R9 2.10003 0.00000 0.00000 0.00001 0.00001 2.10003 R10 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R11 2.08946 0.00000 0.00000 0.00000 0.00000 2.08946 R12 2.10004 0.00000 0.00000 0.00000 0.00000 2.10003 R13 2.85361 0.00000 0.00000 0.00002 0.00002 2.85363 R14 2.05229 0.00000 0.00000 0.00000 0.00000 2.05228 R15 2.62353 -0.00001 0.00000 0.00001 0.00001 2.62354 R16 4.40163 0.00000 0.00000 0.00032 0.00032 4.40195 R17 4.40102 0.00000 0.00000 0.00030 0.00030 4.40131 R18 4.04961 0.00000 0.00000 -0.00066 -0.00066 4.04895 R19 2.05829 0.00000 0.00000 0.00002 0.00002 2.05831 R20 2.64443 -0.00002 0.00000 -0.00002 -0.00002 2.64440 R21 2.66710 0.00000 0.00000 0.00006 0.00006 2.66716 R22 2.02805 0.00000 0.00000 0.00003 0.00003 2.02808 R23 2.66741 0.00000 0.00000 -0.00005 -0.00005 2.66736 R24 2.02818 0.00000 0.00000 -0.00002 -0.00002 2.02816 R25 2.74595 0.00000 0.00000 -0.00001 -0.00001 2.74594 R26 2.74582 0.00000 0.00000 0.00003 0.00003 2.74585 R27 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R28 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.09437 0.00000 0.00000 0.00002 0.00002 2.09439 A2 1.70262 0.00000 0.00000 -0.00012 -0.00012 1.70249 A3 2.09646 0.00000 0.00000 0.00004 0.00004 2.09650 A4 2.16506 0.00000 0.00000 -0.00018 -0.00018 2.16487 A5 1.66260 0.00000 0.00000 -0.00009 -0.00009 1.66251 A6 2.01598 0.00000 0.00000 0.00002 0.00002 2.01601 A7 1.49366 0.00000 0.00000 -0.00006 -0.00006 1.49360 A8 1.71223 0.00000 0.00000 0.00001 0.00001 1.71225 A9 1.38990 0.00000 0.00000 0.00006 0.00006 1.38996 A10 2.06019 0.00000 0.00000 0.00002 0.00002 2.06021 A11 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A12 2.09700 0.00000 0.00000 -0.00001 -0.00001 2.09699 A13 1.96888 0.00000 0.00000 0.00000 0.00000 1.96888 A14 1.87873 0.00000 0.00000 -0.00001 -0.00001 1.87872 A15 1.93895 0.00000 0.00000 0.00001 0.00001 1.93896 A16 1.90605 0.00000 0.00000 -0.00001 -0.00001 1.90605 A17 1.92712 0.00000 0.00000 0.00002 0.00002 1.92714 A18 1.83857 0.00000 0.00000 -0.00001 -0.00001 1.83855 A19 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A20 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A21 1.96891 0.00000 0.00000 -0.00001 -0.00001 1.96891 A22 1.83854 0.00000 0.00000 -0.00001 -0.00001 1.83854 A23 1.93892 0.00000 0.00000 0.00002 0.00002 1.93893 A24 1.87876 0.00000 0.00000 -0.00001 -0.00001 1.87875 A25 2.09693 0.00000 0.00000 0.00001 0.00001 2.09694 A26 2.06029 0.00000 0.00000 -0.00001 -0.00001 2.06028 A27 2.10991 0.00000 0.00000 -0.00001 -0.00001 2.10990 A28 1.69708 0.00000 0.00000 -0.00001 -0.00001 1.69707 A29 1.69734 0.00000 0.00000 -0.00001 -0.00001 1.69733 A30 2.09465 0.00000 0.00000 -0.00005 -0.00005 2.09460 A31 1.66197 0.00000 0.00000 0.00012 0.00012 1.66209 A32 2.01607 0.00000 0.00000 -0.00002 -0.00002 2.01605 A33 1.70188 0.00000 0.00000 0.00013 0.00013 1.70202 A34 2.09663 0.00000 0.00000 -0.00003 -0.00003 2.09661 A35 1.71232 0.00000 0.00000 -0.00001 -0.00001 1.71231 A36 1.88227 0.00000 0.00000 0.00011 0.00011 1.88237 A37 1.77889 0.00000 0.00000 -0.00004 -0.00004 1.77884 A38 1.53251 0.00000 0.00000 0.00030 0.00030 1.53280 A39 1.90629 0.00000 0.00000 -0.00003 -0.00003 1.90626 A40 2.29984 0.00000 0.00000 -0.00013 -0.00013 2.29971 A41 1.94746 0.00000 0.00000 -0.00005 -0.00005 1.94741 A42 1.88282 0.00000 0.00000 -0.00010 -0.00010 1.88272 A43 1.77896 0.00000 0.00000 -0.00012 -0.00012 1.77884 A44 1.90609 0.00000 0.00000 0.00004 0.00004 1.90614 A45 2.29931 0.00000 0.00000 0.00004 0.00004 2.29935 A46 1.94721 0.00000 0.00000 0.00005 0.00005 1.94726 A47 1.86979 0.00000 0.00000 -0.00001 -0.00001 1.86978 A48 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 A49 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A50 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A51 1.89735 0.00000 0.00000 0.00003 0.00003 1.89738 A52 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88612 A53 1.89747 0.00000 0.00000 -0.00001 -0.00001 1.89745 A54 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A55 0.96190 0.00000 0.00000 -0.00010 -0.00010 0.96180 A56 1.77865 0.00000 0.00000 0.00005 0.00005 1.77870 A57 1.77929 0.00000 0.00000 -0.00027 -0.00027 1.77902 D1 0.61868 0.00000 0.00000 -0.00009 -0.00009 0.61859 D2 -2.71440 0.00000 0.00000 -0.00002 -0.00002 -2.71441 D3 -1.13649 0.00000 0.00000 0.00009 0.00009 -1.13640 D4 1.81362 0.00000 0.00000 0.00016 0.00016 1.81378 D5 -2.95101 0.00000 0.00000 0.00014 0.00014 -2.95087 D6 -0.00090 0.00000 0.00000 0.00021 0.00021 -0.00069 D7 -1.23876 0.00000 0.00000 0.00013 0.00013 -1.23863 D8 1.71135 0.00000 0.00000 0.00020 0.00020 1.71155 D9 -0.58891 0.00000 0.00000 0.00007 0.00007 -0.58884 D10 1.51509 0.00000 0.00000 0.00006 0.00006 1.51514 D11 -2.76357 0.00000 0.00000 0.00004 0.00004 -2.76352 D12 1.18893 0.00000 0.00000 -0.00013 -0.00013 1.18880 D13 -2.99026 0.00000 0.00000 -0.00014 -0.00014 -2.99040 D14 -0.98573 0.00000 0.00000 -0.00016 -0.00016 -0.98588 D15 2.96187 0.00000 0.00000 -0.00015 -0.00015 2.96172 D16 -1.21732 0.00000 0.00000 -0.00016 -0.00016 -1.21748 D17 0.78722 0.00000 0.00000 -0.00018 -0.00018 0.78704 D18 1.63016 0.00000 0.00000 -0.00018 -0.00018 1.62997 D19 -2.54903 0.00000 0.00000 -0.00020 -0.00020 -2.54923 D20 -0.54450 0.00000 0.00000 -0.00021 -0.00021 -0.54471 D21 0.99919 0.00000 0.00000 -0.00002 -0.00002 0.99917 D22 -1.00671 0.00000 0.00000 0.00002 0.00002 -1.00669 D23 -1.11693 0.00000 0.00000 0.00000 0.00000 -1.11693 D24 -3.12283 0.00000 0.00000 0.00004 0.00004 -3.12279 D25 3.12879 0.00000 0.00000 -0.00001 -0.00001 3.12878 D26 1.12289 0.00000 0.00000 0.00003 0.00003 1.12292 D27 2.44022 0.00000 0.00000 0.00001 0.00001 2.44023 D28 0.28346 0.00000 0.00000 0.00010 0.00010 0.28356 D29 -1.75770 0.00000 0.00000 0.00007 0.00007 -1.75763 D30 2.95147 0.00000 0.00000 0.00011 0.00011 2.95157 D31 -0.00028 0.00000 0.00000 0.00013 0.00013 -0.00015 D32 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D33 -2.95186 0.00000 0.00000 0.00006 0.00006 -2.95180 D34 -2.18049 0.00000 0.00000 -0.00010 -0.00010 -2.18060 D35 2.08894 0.00000 0.00000 -0.00010 -0.00010 2.08884 D36 0.00059 0.00000 0.00000 -0.00008 -0.00008 0.00051 D37 2.01440 0.00000 0.00000 -0.00009 -0.00009 2.01431 D38 0.00064 0.00000 0.00000 -0.00008 -0.00008 0.00056 D39 -2.08770 0.00000 0.00000 -0.00007 -0.00007 -2.08777 D40 0.00061 0.00000 0.00000 -0.00008 -0.00008 0.00054 D41 -2.01314 0.00000 0.00000 -0.00007 -0.00007 -2.01321 D42 2.18170 0.00000 0.00000 -0.00005 -0.00005 2.18164 D43 0.55537 0.00000 0.00000 0.00024 0.00024 0.55561 D44 -1.64268 0.00000 0.00000 0.00022 0.00022 -1.64245 D45 2.58477 0.00000 0.00000 0.00023 0.00023 2.58500 D46 1.64220 0.00000 0.00000 0.00016 0.00016 1.64237 D47 -2.58526 0.00000 0.00000 0.00016 0.00016 -2.58510 D48 -0.55586 0.00000 0.00000 0.00015 0.00015 -0.55570 D49 0.58787 0.00000 0.00000 0.00011 0.00011 0.58798 D50 -1.18878 0.00000 0.00000 -0.00011 -0.00011 -1.18889 D51 -2.96152 0.00000 0.00000 -0.00016 -0.00016 -2.96168 D52 2.76252 0.00000 0.00000 0.00012 0.00012 2.76264 D53 0.98587 0.00000 0.00000 -0.00010 -0.00010 0.98577 D54 -0.78687 0.00000 0.00000 -0.00015 -0.00015 -0.78702 D55 -1.51615 0.00000 0.00000 0.00011 0.00011 -1.51604 D56 2.99038 0.00000 0.00000 -0.00010 -0.00010 2.99027 D57 1.21764 0.00000 0.00000 -0.00015 -0.00015 1.21748 D58 -0.61799 0.00000 0.00000 -0.00013 -0.00013 -0.61812 D59 1.13606 0.00000 0.00000 0.00007 0.00007 1.13613 D60 2.95026 0.00000 0.00000 0.00014 0.00014 2.95040 D61 2.71493 0.00000 0.00000 -0.00011 -0.00011 2.71481 D62 -1.81421 0.00000 0.00000 0.00009 0.00009 -1.81412 D63 -0.00001 0.00000 0.00000 0.00016 0.00016 0.00015 D64 -0.39401 0.00000 0.00000 -0.00014 -0.00014 -0.39415 D65 0.44016 0.00000 0.00000 -0.00013 -0.00013 0.44003 D66 -0.44099 0.00000 0.00000 0.00010 0.00010 -0.44089 D67 1.11663 0.00000 0.00000 -0.00001 -0.00001 1.11663 D68 3.12251 0.00000 0.00000 -0.00002 -0.00002 3.12248 D69 -1.21290 0.00000 0.00000 -0.00001 -0.00001 -1.21292 D70 -0.99951 0.00000 0.00000 0.00000 0.00000 -0.99951 D71 1.00637 0.00000 0.00000 -0.00002 -0.00002 1.00635 D72 2.95414 0.00000 0.00000 -0.00001 -0.00001 2.95414 D73 -3.12911 0.00000 0.00000 0.00000 0.00000 -3.12912 D74 -1.12324 0.00000 0.00000 -0.00002 -0.00002 -1.12326 D75 0.82454 0.00000 0.00000 -0.00001 -0.00001 0.82453 D76 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021 D77 1.92042 0.00000 0.00000 -0.00016 -0.00016 1.92026 D78 -1.80821 0.00000 0.00000 0.00014 0.00014 -1.80807 D79 -1.91975 0.00000 0.00000 0.00002 0.00002 -1.91973 D80 0.00047 0.00000 0.00000 -0.00015 -0.00015 0.00032 D81 2.55503 0.00000 0.00000 0.00015 0.00015 2.55518 D82 1.80681 0.00000 0.00000 0.00047 0.00047 1.80729 D83 -2.55615 0.00000 0.00000 0.00031 0.00031 -2.55584 D84 -0.00159 0.00000 0.00000 0.00061 0.00061 -0.00099 D85 -1.89202 0.00000 0.00000 0.00008 0.00008 -1.89195 D86 0.09611 0.00000 0.00000 0.00016 0.00016 0.09627 D87 2.77891 0.00000 0.00000 -0.00022 -0.00022 2.77869 D88 0.73441 0.00000 0.00000 -0.00004 -0.00004 0.73437 D89 -1.22293 0.00000 0.00000 -0.00043 -0.00043 -1.22336 D90 2.51389 0.00000 0.00000 0.00003 0.00003 2.51392 D91 1.89186 0.00000 0.00000 -0.00008 -0.00008 1.89178 D92 -0.09686 0.00000 0.00000 0.00007 0.00007 -0.09679 D93 -2.77794 0.00000 0.00000 -0.00016 -0.00016 -2.77809 D94 1.22482 0.00000 0.00000 -0.00006 -0.00006 1.22475 D95 -2.51409 0.00000 0.00000 0.00024 0.00024 -2.51385 D96 -0.15249 0.00000 0.00000 -0.00011 -0.00011 -0.15260 D97 -2.17535 0.00000 0.00000 -0.00010 -0.00010 -2.17545 D98 1.88916 0.00000 0.00000 -0.00012 -0.00012 1.88905 D99 0.15276 0.00000 0.00000 0.00003 0.00003 0.15279 D100 2.17562 0.00000 0.00000 0.00002 0.00002 2.17564 D101 -1.88881 0.00000 0.00000 0.00000 0.00000 -1.88881 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000445 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.012916D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5101 -DE/DX = 0.0 ! ! R3 R(1,14) 2.1411 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0892 -DE/DX = 0.0 ! ! R5 R(1,20) 2.3591 -DE/DX = 0.0 ! ! R6 R(2,5) 1.408 -DE/DX = 0.0 ! ! R7 R(2,10) 1.086 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5426 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1113 -DE/DX = 0.0 ! ! R10 R(3,7) 1.1057 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1057 -DE/DX = 0.0 ! ! R12 R(4,9) 1.1113 -DE/DX = 0.0 ! ! R13 R(4,12) 1.5101 -DE/DX = 0.0 ! ! R14 R(5,11) 1.086 -DE/DX = 0.0 ! ! R15 R(5,12) 1.3883 -DE/DX = 0.0 ! ! R16 R(7,20) 2.3292 -DE/DX = 0.0 ! ! R17 R(8,21) 2.3289 -DE/DX = 0.0 ! ! R18 R(12,13) 2.143 -DE/DX = 0.0 ! ! R19 R(12,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(13,14) 1.3994 -DE/DX = 0.0 ! ! R21 R(13,15) 1.4114 -DE/DX = 0.0 ! ! R22 R(13,21) 1.0732 -DE/DX = 0.0 ! ! R23 R(14,16) 1.4115 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0733 -DE/DX = 0.0 ! ! R25 R(15,17) 1.4531 -DE/DX = 0.0 ! ! R26 R(16,17) 1.453 -DE/DX = 0.0 ! ! R27 R(17,22) 1.0972 -DE/DX = 0.0 ! ! R28 R(17,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9988 -DE/DX = 0.0 ! ! A2 A(2,1,14) 97.5528 -DE/DX = 0.0 ! ! A3 A(2,1,19) 120.1185 -DE/DX = 0.0 ! ! A4 A(2,1,20) 124.0485 -DE/DX = 0.0 ! ! A5 A(3,1,14) 95.2602 -DE/DX = 0.0 ! ! A6 A(3,1,19) 115.5073 -DE/DX = 0.0 ! ! A7 A(3,1,20) 85.5804 -DE/DX = 0.0 ! ! A8 A(14,1,19) 98.1037 -DE/DX = 0.0 ! ! A9 A(19,1,20) 79.6356 -DE/DX = 0.0 ! ! A10 A(1,2,5) 118.0402 -DE/DX = 0.0 ! ! A11 A(1,2,10) 120.889 -DE/DX = 0.0 ! ! A12 A(5,2,10) 120.1492 -DE/DX = 0.0 ! ! A13 A(1,3,4) 112.8085 -DE/DX = 0.0 ! ! A14 A(1,3,6) 107.6434 -DE/DX = 0.0 ! ! A15 A(1,3,7) 111.0937 -DE/DX = 0.0 ! ! A16 A(4,3,6) 109.2088 -DE/DX = 0.0 ! ! A17 A(4,3,7) 110.416 -DE/DX = 0.0 ! ! A18 A(6,3,7) 105.342 -DE/DX = 0.0 ! ! A19 A(3,4,8) 110.4158 -DE/DX = 0.0 ! ! A20 A(3,4,9) 109.2084 -DE/DX = 0.0 ! ! A21 A(3,4,12) 112.8105 -DE/DX = 0.0 ! ! A22 A(8,4,9) 105.3409 -DE/DX = 0.0 ! ! A23 A(8,4,12) 111.0917 -DE/DX = 0.0 ! ! A24 A(9,4,12) 107.6451 -DE/DX = 0.0 ! ! A25 A(2,5,11) 120.145 -DE/DX = 0.0 ! ! A26 A(2,5,12) 118.0459 -DE/DX = 0.0 ! ! A27 A(11,5,12) 120.8891 -DE/DX = 0.0 ! ! A28 A(3,7,20) 97.2354 -DE/DX = 0.0 ! ! A29 A(4,8,21) 97.2502 -DE/DX = 0.0 ! ! A30 A(4,12,5) 120.0147 -DE/DX = 0.0 ! ! A31 A(4,12,13) 95.2241 -DE/DX = 0.0 ! ! A32 A(4,12,18) 115.5121 -DE/DX = 0.0 ! ! A33 A(5,12,13) 97.5108 -DE/DX = 0.0 ! ! A34 A(5,12,18) 120.1281 -DE/DX = 0.0 ! ! A35 A(13,12,18) 98.1087 -DE/DX = 0.0 ! ! A36 A(12,13,14) 107.8459 -DE/DX = 0.0 ! ! A37 A(12,13,15) 101.9227 -DE/DX = 0.0 ! ! A38 A(12,13,21) 87.8061 -DE/DX = 0.0 ! ! A39 A(14,13,15) 109.2223 -DE/DX = 0.0 ! ! A40 A(14,13,21) 131.7709 -DE/DX = 0.0 ! ! A41 A(15,13,21) 111.5811 -DE/DX = 0.0 ! ! A42 A(1,14,13) 107.8776 -DE/DX = 0.0 ! ! A43 A(1,14,16) 101.9271 -DE/DX = 0.0 ! ! A44 A(13,14,16) 109.2111 -DE/DX = 0.0 ! ! A45 A(13,14,20) 131.7407 -DE/DX = 0.0 ! ! A46 A(16,14,20) 111.5668 -DE/DX = 0.0 ! ! A47 A(13,15,17) 107.1309 -DE/DX = 0.0 ! ! A48 A(14,16,17) 107.1305 -DE/DX = 0.0 ! ! A49 A(15,17,16) 106.4977 -DE/DX = 0.0 ! ! A50 A(15,17,22) 108.0662 -DE/DX = 0.0 ! ! A51 A(15,17,23) 108.7101 -DE/DX = 0.0 ! ! A52 A(16,17,22) 108.0669 -DE/DX = 0.0 ! ! A53 A(16,17,23) 108.7168 -DE/DX = 0.0 ! ! A54 A(22,17,23) 116.3556 -DE/DX = 0.0 ! ! A55 A(1,20,7) 55.1128 -DE/DX = 0.0 ! ! A56 A(7,20,14) 101.909 -DE/DX = 0.0 ! ! A57 A(8,21,13) 101.9457 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 35.4477 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) -155.5235 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -65.1163 -DE/DX = 0.0 ! ! D4 D(14,1,2,10) 103.9125 -DE/DX = 0.0 ! ! D5 D(19,1,2,5) -169.0802 -DE/DX = 0.0 ! ! D6 D(19,1,2,10) -0.0514 -DE/DX = 0.0 ! ! D7 D(20,1,2,5) -70.9756 -DE/DX = 0.0 ! ! D8 D(20,1,2,10) 98.0533 -DE/DX = 0.0 ! ! D9 D(2,1,3,4) -33.7422 -DE/DX = 0.0 ! ! D10 D(2,1,3,6) 86.808 -DE/DX = 0.0 ! ! D11 D(2,1,3,7) -158.3406 -DE/DX = 0.0 ! ! D12 D(14,1,3,4) 68.1205 -DE/DX = 0.0 ! ! D13 D(14,1,3,6) -171.3294 -DE/DX = 0.0 ! ! D14 D(14,1,3,7) -56.478 -DE/DX = 0.0 ! ! D15 D(19,1,3,4) 169.7028 -DE/DX = 0.0 ! ! D16 D(19,1,3,6) -69.747 -DE/DX = 0.0 ! ! D17 D(19,1,3,7) 45.1044 -DE/DX = 0.0 ! ! D18 D(20,1,3,4) 93.4011 -DE/DX = 0.0 ! ! D19 D(20,1,3,6) -146.0487 -DE/DX = 0.0 ! ! D20 D(20,1,3,7) -31.1973 -DE/DX = 0.0 ! ! D21 D(2,1,14,13) 57.2496 -DE/DX = 0.0 ! ! D22 D(2,1,14,16) -57.6801 -DE/DX = 0.0 ! ! D23 D(3,1,14,13) -63.9953 -DE/DX = 0.0 ! ! D24 D(3,1,14,16) -178.925 -DE/DX = 0.0 ! ! D25 D(19,1,14,13) 179.2663 -DE/DX = 0.0 ! ! D26 D(19,1,14,16) 64.3366 -DE/DX = 0.0 ! ! D27 D(2,1,20,7) 139.8142 -DE/DX = 0.0 ! ! D28 D(3,1,20,7) 16.2408 -DE/DX = 0.0 ! ! D29 D(19,1,20,7) -100.7089 -DE/DX = 0.0 ! ! D30 D(1,2,5,11) 169.1067 -DE/DX = 0.0 ! ! D31 D(1,2,5,12) -0.0159 -DE/DX = 0.0 ! ! D32 D(10,2,5,11) -0.0063 -DE/DX = 0.0 ! ! D33 D(10,2,5,12) -169.129 -DE/DX = 0.0 ! ! D34 D(1,3,4,8) -124.933 -DE/DX = 0.0 ! ! D35 D(1,3,4,9) 119.6873 -DE/DX = 0.0 ! ! D36 D(1,3,4,12) 0.0339 -DE/DX = 0.0 ! ! D37 D(6,3,4,8) 115.4166 -DE/DX = 0.0 ! ! D38 D(6,3,4,9) 0.0369 -DE/DX = 0.0 ! ! D39 D(6,3,4,12) -119.6166 -DE/DX = 0.0 ! ! D40 D(7,3,4,8) 0.0352 -DE/DX = 0.0 ! ! D41 D(7,3,4,9) -115.3445 -DE/DX = 0.0 ! ! D42 D(7,3,4,12) 125.002 -DE/DX = 0.0 ! ! D43 D(1,3,7,20) 31.8204 -DE/DX = 0.0 ! ! D44 D(4,3,7,20) -94.1184 -DE/DX = 0.0 ! ! D45 D(6,3,7,20) 148.0964 -DE/DX = 0.0 ! ! D46 D(3,4,8,21) 94.0914 -DE/DX = 0.0 ! ! D47 D(9,4,8,21) -148.1247 -DE/DX = 0.0 ! ! D48 D(12,4,8,21) -31.8484 -DE/DX = 0.0 ! ! D49 D(3,4,12,5) 33.6827 -DE/DX = 0.0 ! ! D50 D(3,4,12,13) -68.112 -DE/DX = 0.0 ! ! D51 D(3,4,12,18) -169.6826 -DE/DX = 0.0 ! ! D52 D(8,4,12,5) 158.2808 -DE/DX = 0.0 ! ! D53 D(8,4,12,13) 56.4861 -DE/DX = 0.0 ! ! D54 D(8,4,12,18) -45.0845 -DE/DX = 0.0 ! ! D55 D(9,4,12,5) -86.8693 -DE/DX = 0.0 ! ! D56 D(9,4,12,13) 171.336 -DE/DX = 0.0 ! ! D57 D(9,4,12,18) 69.7654 -DE/DX = 0.0 ! ! D58 D(2,5,12,4) -35.4082 -DE/DX = 0.0 ! ! D59 D(2,5,12,13) 65.0913 -DE/DX = 0.0 ! ! D60 D(2,5,12,18) 169.0374 -DE/DX = 0.0 ! ! D61 D(11,5,12,4) 155.5538 -DE/DX = 0.0 ! ! D62 D(11,5,12,13) -103.9467 -DE/DX = 0.0 ! ! D63 D(11,5,12,18) -0.0007 -DE/DX = 0.0 ! ! D64 D(3,7,20,1) -22.5752 -DE/DX = 0.0 ! ! D65 D(3,7,20,14) 25.2195 -DE/DX = 0.0 ! ! D66 D(4,8,21,13) -25.2667 -DE/DX = 0.0 ! ! D67 D(4,12,13,14) 63.9783 -DE/DX = 0.0 ! ! D68 D(4,12,13,15) 178.9064 -DE/DX = 0.0 ! ! D69 D(4,12,13,21) -69.4942 -DE/DX = 0.0 ! ! D70 D(5,12,13,14) -57.2675 -DE/DX = 0.0 ! ! D71 D(5,12,13,15) 57.6606 -DE/DX = 0.0 ! ! D72 D(5,12,13,21) 169.26 -DE/DX = 0.0 ! ! D73 D(18,12,13,14) -179.2849 -DE/DX = 0.0 ! ! D74 D(18,12,13,15) -64.3568 -DE/DX = 0.0 ! ! D75 D(18,12,13,21) 47.2426 -DE/DX = 0.0 ! ! D76 D(12,13,14,1) 0.0114 -DE/DX = 0.0 ! ! D77 D(12,13,14,16) 110.0319 -DE/DX = 0.0 ! ! D78 D(12,13,14,20) -103.6025 -DE/DX = 0.0 ! ! D79 D(15,13,14,1) -109.9937 -DE/DX = 0.0 ! ! D80 D(15,13,14,16) 0.0268 -DE/DX = 0.0 ! ! D81 D(15,13,14,20) 146.3923 -DE/DX = 0.0 ! ! D82 D(21,13,14,1) 103.5228 -DE/DX = 0.0 ! ! D83 D(21,13,14,16) -146.4567 -DE/DX = 0.0 ! ! D84 D(21,13,14,20) -0.0912 -DE/DX = 0.0 ! ! D85 D(12,13,15,17) -108.4049 -DE/DX = 0.0 ! ! D86 D(14,13,15,17) 5.5068 -DE/DX = 0.0 ! ! D87 D(21,13,15,17) 159.2198 -DE/DX = 0.0 ! ! D88 D(12,13,21,8) 42.0785 -DE/DX = 0.0 ! ! D89 D(14,13,21,8) -70.0687 -DE/DX = 0.0 ! ! D90 D(15,13,21,8) 144.0354 -DE/DX = 0.0 ! ! D91 D(1,14,16,17) 108.3957 -DE/DX = 0.0 ! ! D92 D(13,14,16,17) -5.5495 -DE/DX = 0.0 ! ! D93 D(20,14,16,17) -159.164 -DE/DX = 0.0 ! ! D94 D(13,14,20,7) 70.1769 -DE/DX = 0.0 ! ! D95 D(16,14,20,7) -144.0466 -DE/DX = 0.0 ! ! D96 D(13,15,17,16) -8.7368 -DE/DX = 0.0 ! ! D97 D(13,15,17,22) -124.6384 -DE/DX = 0.0 ! ! D98 D(13,15,17,23) 108.2411 -DE/DX = 0.0 ! ! D99 D(14,16,17,15) 8.7527 -DE/DX = 0.0 ! ! D100 D(14,16,17,22) 124.6537 -DE/DX = 0.0 ! ! D101 D(14,16,17,23) -108.2208 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173733 0.099946 -0.021371 2 6 0 -0.569328 0.751250 1.139234 3 6 0 0.920969 0.686372 -0.880566 4 6 0 0.920824 2.228928 -0.878921 5 6 0 -0.569307 2.159206 1.140912 6 1 0 1.892602 0.320414 -0.484383 7 1 0 0.863562 0.301768 -1.915619 8 1 0 0.862708 2.615727 -1.913123 9 1 0 1.892650 2.594218 -0.482581 10 1 0 -1.034915 0.204836 1.954136 11 1 0 -1.034994 2.703631 1.957112 12 6 0 -0.173421 2.813335 -0.017878 13 6 0 -1.781227 2.156822 -1.273358 14 6 0 -1.780401 0.757452 -1.274655 15 8 0 -2.911311 2.620170 -0.566120 16 8 0 -2.910474 0.291665 -0.568676 17 6 0 -3.568375 1.455014 0.001476 18 1 0 -0.327548 3.886769 -0.119582 19 1 0 -0.327334 -0.973397 -0.125247 20 1 0 -1.449630 0.043786 -2.004841 21 1 0 -1.450318 2.872610 -2.001303 22 1 0 -4.612337 1.455007 -0.335999 23 1 0 -3.407210 1.453945 1.087439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388415 0.000000 3 C 1.510127 2.510934 0.000000 4 C 2.542835 2.911534 1.542557 0.000000 5 C 2.397484 1.407956 2.911449 2.510991 0.000000 6 H 2.129021 2.980412 1.111286 2.177714 3.476167 7 H 2.169075 3.404018 1.105690 2.189057 3.852995 8 H 3.313923 3.852776 2.189059 1.105696 3.403852 9 H 3.271704 3.476802 2.177713 1.111291 2.980972 10 H 2.157606 1.086004 3.477484 3.993503 2.167414 11 H 3.381618 2.167385 3.993438 3.477593 1.086023 12 C 2.713391 2.397466 2.542812 1.510065 1.388310 13 C 2.895210 3.043834 3.101351 2.731640 2.701380 14 C 2.141124 2.700665 2.730890 3.101364 3.044113 15 O 3.760666 3.447604 4.304047 3.864734 2.934524 16 O 2.797508 2.934133 3.864328 4.304426 3.448400 17 C 3.655177 3.283908 4.639291 4.639714 3.284602 18 H 3.791218 3.387411 3.518584 2.209856 2.152154 19 H 1.089243 2.152181 2.209887 3.518637 3.387464 20 H 2.359071 3.340755 2.701232 3.414908 3.891752 21 H 3.638332 3.890923 3.414482 2.701182 3.340456 22 H 4.651492 4.360906 5.612916 5.613340 4.361565 23 H 3.676703 2.924044 4.816155 4.816539 2.924713 6 7 8 9 10 6 H 0.000000 7 H 1.762869 0.000000 8 H 2.893171 2.313961 0.000000 9 H 2.273805 2.892741 1.762864 0.000000 10 H 3.811835 4.311451 4.936502 4.496373 0.000000 11 H 4.495714 4.936751 4.311348 3.812502 2.498796 12 C 3.271197 3.314321 2.169001 2.128992 3.381608 13 C 4.182332 3.293727 2.758675 3.783387 3.844989 14 C 3.782391 2.758446 3.293456 4.182391 3.359497 15 O 5.326644 4.630961 4.007200 4.804757 3.963129 16 O 4.803902 4.007207 4.630951 5.327210 3.144812 17 C 5.598718 4.964604 4.964619 5.599543 3.434275 18 H 4.216756 4.182909 2.499809 2.594558 4.284542 19 H 2.594426 2.499942 4.182644 4.217096 2.492536 20 H 3.682232 2.329243 3.459798 4.471333 3.983895 21 H 4.471002 3.459857 2.328917 3.682316 4.789057 22 H 6.604813 5.814691 5.814697 6.605614 4.427820 23 H 5.643007 5.346528 5.346523 5.643908 2.817662 11 12 13 14 15 11 H 0.000000 12 C 2.157529 0.000000 13 C 3.360327 2.142961 0.000000 14 C 3.845460 2.896296 1.399372 0.000000 15 O 3.145510 2.798915 1.411370 2.291440 0.000000 16 O 3.964166 3.762135 2.291416 1.411534 2.328506 17 C 3.435342 3.656655 2.304698 2.304768 1.453096 18 H 2.492580 1.089202 2.537144 3.638352 2.911959 19 H 4.284570 3.791379 3.637339 2.535424 4.448037 20 H 4.789966 3.639661 2.260519 1.073266 3.293051 21 H 3.983730 2.359652 1.073200 2.260723 2.063487 22 H 4.428860 4.652981 3.063718 3.063906 2.074620 23 H 2.818769 3.677915 2.951477 2.951457 2.083328 16 17 18 19 20 16 O 0.000000 17 C 1.453026 0.000000 18 H 4.449491 4.053523 0.000000 19 H 2.910262 4.051862 4.860170 0.000000 20 H 2.063511 3.241288 4.425132 2.413935 0.000000 21 H 3.293289 3.241430 2.414541 4.424076 2.828826 22 H 2.074570 1.097153 4.931503 4.929789 3.844385 23 H 2.083352 1.097857 4.106075 4.104660 3.922099 21 22 23 21 H 0.000000 22 H 3.844632 0.000000 23 H 3.922036 1.865075 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989672 1.356524 0.291549 2 6 0 -0.599926 0.703023 1.452898 3 6 0 -2.080655 0.772197 -0.573785 4 6 0 -2.081410 -0.770359 -0.574755 5 6 0 -0.600771 -0.704933 1.452188 6 1 0 -3.053931 1.138054 -0.181562 7 1 0 -2.018149 1.158520 -1.607902 8 1 0 -2.018647 -1.155440 -1.609327 9 1 0 -3.055304 -1.135750 -0.183618 10 1 0 -0.137867 1.247783 2.270910 11 1 0 -0.139249 -1.251012 2.269648 12 6 0 -0.991573 -1.356866 0.290439 13 6 0 0.622510 -0.699172 -0.956339 14 6 0 0.622500 0.700199 -0.955266 15 8 0 1.748981 -1.164380 -0.244574 16 8 0 1.749505 1.164125 -0.243184 17 6 0 2.404039 -0.000573 0.328086 18 1 0 -0.837590 -2.430217 0.187641 19 1 0 -0.834962 2.429952 0.190219 20 1 0 0.295587 1.415294 -1.685791 21 1 0 0.294619 -1.413531 -1.687048 22 1 0 3.449579 -0.000608 -0.004468 23 1 0 2.237761 -0.001248 1.413278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533435 1.0814140 0.9942703 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01789 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16810 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096465 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174655 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.264611 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264498 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174276 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857815 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870732 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870741 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857826 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856674 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856702 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096868 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993908 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.993821 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.425777 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.425968 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786550 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867935 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867950 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825346 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.825306 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871903 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873671 Mulliken charges: 1 1 C -0.096465 2 C -0.174655 3 C -0.264611 4 C -0.264498 5 C -0.174276 6 H 0.142185 7 H 0.129268 8 H 0.129259 9 H 0.142174 10 H 0.143326 11 H 0.143298 12 C -0.096868 13 C 0.006092 14 C 0.006179 15 O -0.425777 16 O -0.425968 17 C 0.213450 18 H 0.132065 19 H 0.132050 20 H 0.174654 21 H 0.174694 22 H 0.128097 23 H 0.126329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035585 2 C -0.031330 3 C 0.006842 4 C 0.006935 5 C -0.030978 12 C 0.035196 13 C 0.180786 14 C 0.180834 15 O -0.425777 16 O -0.425968 17 C 0.467875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1532 Y= 0.0004 Z= -0.8205 Tot= 1.4154 N-N= 3.821404779552D+02 E-N=-6.880735941101D+02 KE=-3.752887170953D+01 1|1| IMPERIAL COLLEGE-CHWS-136|FTS|RPM6|ZDO|C9H12O2|YF2715|15-Dec-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-0.1737333435,0.0999464563,-0.021371425 9|C,-0.5693284759,0.7512504773,1.1392335688|C,0.9209693466,0.686371976 8,-0.8805660324|C,0.9208237094,2.2289277855,-0.878920778|C,-0.56930685 46,2.1592057793,1.1409120498|H,1.8926023012,0.3204143515,-0.4843832027 |H,0.863562031,0.3017675233,-1.915619258|H,0.8627081671,2.6157267479,- 1.9131227234|H,1.892649675,2.5942183654,-0.4825813257|H,-1.0349147089, 0.2048362915,1.9541355407|H,-1.03499409,2.7036307916,1.9571123145|C,-0 .1734205745,2.8133347959,-0.0178779841|C,-1.7812272044,2.1568222098,-1 .2733575425|C,-1.7804005588,0.7574515102,-1.2746546542|O,-2.9113109358 ,2.6201698712,-0.5661202927|O,-2.9104744008,0.2916653687,-0.568676234| C,-3.5683748176,1.4550137093,0.0014758157|H,-0.3275476687,3.8867692587 ,-0.119582114|H,-0.3273340439,-0.9733973036,-0.125247385|H,-1.44963033 97,0.0437856927,-2.0048408052|H,-1.4503179331,2.8726095351,-2.00130338 15|H,-4.6123368094,1.4550074768,-0.3359988543|H,-3.4072100607,1.453944 6589,1.0874387041||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061538|RM SD=3.875e-009|RMSF=6.926e-006|Dipole=0.4552357,0.0006627,-0.3206848|PG =C01 [X(C9H12O2)]||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 21:46:03 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endoTS3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1737333435,0.0999464563,-0.0213714259 C,0,-0.5693284759,0.7512504773,1.1392335688 C,0,0.9209693466,0.6863719768,-0.8805660324 C,0,0.9208237094,2.2289277855,-0.878920778 C,0,-0.5693068546,2.1592057793,1.1409120498 H,0,1.8926023012,0.3204143515,-0.4843832027 H,0,0.863562031,0.3017675233,-1.915619258 H,0,0.8627081671,2.6157267479,-1.9131227234 H,0,1.892649675,2.5942183654,-0.4825813257 H,0,-1.0349147089,0.2048362915,1.9541355407 H,0,-1.03499409,2.7036307916,1.9571123145 C,0,-0.1734205745,2.8133347959,-0.0178779841 C,0,-1.7812272044,2.1568222098,-1.2733575425 C,0,-1.7804005588,0.7574515102,-1.2746546542 O,0,-2.9113109358,2.6201698712,-0.5661202927 O,0,-2.9104744008,0.2916653687,-0.568676234 C,0,-3.5683748176,1.4550137093,0.0014758157 H,0,-0.3275476687,3.8867692587,-0.119582114 H,0,-0.3273340439,-0.9733973036,-0.125247385 H,0,-1.4496303397,0.0437856927,-2.0048408052 H,0,-1.4503179331,2.8726095351,-2.0013033815 H,0,-4.6123368094,1.4550074768,-0.3359988543 H,0,-3.4072100607,1.4539446589,1.0874387041 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5101 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.1411 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0892 calculate D2E/DX2 analytically ! ! R5 R(1,20) 2.3591 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.408 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.086 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5426 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.1113 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.1057 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1057 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.1113 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.5101 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.086 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.3883 calculate D2E/DX2 analytically ! ! R16 R(7,20) 2.3292 calculate D2E/DX2 analytically ! ! R17 R(8,21) 2.3289 calculate D2E/DX2 analytically ! ! R18 R(12,13) 2.143 calculate D2E/DX2 analytically ! ! R19 R(12,18) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.3994 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.4114 calculate D2E/DX2 analytically ! ! R22 R(13,21) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(14,16) 1.4115 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.0733 calculate D2E/DX2 analytically ! ! R25 R(15,17) 1.4531 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.453 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.0972 calculate D2E/DX2 analytically ! ! R28 R(17,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9988 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 97.5528 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 120.1185 calculate D2E/DX2 analytically ! ! A4 A(2,1,20) 124.0485 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 95.2602 calculate D2E/DX2 analytically ! ! A6 A(3,1,19) 115.5073 calculate D2E/DX2 analytically ! ! A7 A(3,1,20) 85.5804 calculate D2E/DX2 analytically ! ! A8 A(14,1,19) 98.1037 calculate D2E/DX2 analytically ! ! A9 A(19,1,20) 79.6356 calculate D2E/DX2 analytically ! ! A10 A(1,2,5) 118.0402 calculate D2E/DX2 analytically ! ! A11 A(1,2,10) 120.889 calculate D2E/DX2 analytically ! ! A12 A(5,2,10) 120.1492 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 112.8085 calculate D2E/DX2 analytically ! ! A14 A(1,3,6) 107.6434 calculate D2E/DX2 analytically ! ! A15 A(1,3,7) 111.0937 calculate D2E/DX2 analytically ! ! A16 A(4,3,6) 109.2088 calculate D2E/DX2 analytically ! ! A17 A(4,3,7) 110.416 calculate D2E/DX2 analytically ! ! A18 A(6,3,7) 105.342 calculate D2E/DX2 analytically ! ! A19 A(3,4,8) 110.4158 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 109.2084 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 112.8105 calculate D2E/DX2 analytically ! ! A22 A(8,4,9) 105.3409 calculate D2E/DX2 analytically ! ! A23 A(8,4,12) 111.0917 calculate D2E/DX2 analytically ! ! A24 A(9,4,12) 107.6451 calculate D2E/DX2 analytically ! ! A25 A(2,5,11) 120.145 calculate D2E/DX2 analytically ! ! A26 A(2,5,12) 118.0459 calculate D2E/DX2 analytically ! ! A27 A(11,5,12) 120.8891 calculate D2E/DX2 analytically ! ! A28 A(3,7,20) 97.2354 calculate D2E/DX2 analytically ! ! A29 A(4,8,21) 97.2502 calculate D2E/DX2 analytically ! ! A30 A(4,12,5) 120.0147 calculate D2E/DX2 analytically ! ! A31 A(4,12,13) 95.2241 calculate D2E/DX2 analytically ! ! A32 A(4,12,18) 115.5121 calculate D2E/DX2 analytically ! ! A33 A(5,12,13) 97.5108 calculate D2E/DX2 analytically ! ! A34 A(5,12,18) 120.1281 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 98.1087 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 107.8459 calculate D2E/DX2 analytically ! ! A37 A(12,13,15) 101.9227 calculate D2E/DX2 analytically ! ! A38 A(12,13,21) 87.8061 calculate D2E/DX2 analytically ! ! A39 A(14,13,15) 109.2223 calculate D2E/DX2 analytically ! ! A40 A(14,13,21) 131.7709 calculate D2E/DX2 analytically ! ! A41 A(15,13,21) 111.5811 calculate D2E/DX2 analytically ! ! A42 A(1,14,13) 107.8776 calculate D2E/DX2 analytically ! ! A43 A(1,14,16) 101.9271 calculate D2E/DX2 analytically ! ! A44 A(13,14,16) 109.2111 calculate D2E/DX2 analytically ! ! A45 A(13,14,20) 131.7407 calculate D2E/DX2 analytically ! ! A46 A(16,14,20) 111.5668 calculate D2E/DX2 analytically ! ! A47 A(13,15,17) 107.1309 calculate D2E/DX2 analytically ! ! A48 A(14,16,17) 107.1305 calculate D2E/DX2 analytically ! ! A49 A(15,17,16) 106.4977 calculate D2E/DX2 analytically ! ! A50 A(15,17,22) 108.0662 calculate D2E/DX2 analytically ! ! A51 A(15,17,23) 108.7101 calculate D2E/DX2 analytically ! ! A52 A(16,17,22) 108.0669 calculate D2E/DX2 analytically ! ! A53 A(16,17,23) 108.7168 calculate D2E/DX2 analytically ! ! A54 A(22,17,23) 116.3556 calculate D2E/DX2 analytically ! ! A55 A(1,20,7) 55.1128 calculate D2E/DX2 analytically ! ! A56 A(7,20,14) 101.909 calculate D2E/DX2 analytically ! ! A57 A(8,21,13) 101.9457 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 35.4477 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) -155.5235 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) -65.1163 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,10) 103.9125 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,5) -169.0802 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,10) -0.0514 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,5) -70.9756 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,10) 98.0533 calculate D2E/DX2 analytically ! ! D9 D(2,1,3,4) -33.7422 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,6) 86.808 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,7) -158.3406 calculate D2E/DX2 analytically ! ! D12 D(14,1,3,4) 68.1205 calculate D2E/DX2 analytically ! ! D13 D(14,1,3,6) -171.3294 calculate D2E/DX2 analytically ! ! D14 D(14,1,3,7) -56.478 calculate D2E/DX2 analytically ! ! D15 D(19,1,3,4) 169.7028 calculate D2E/DX2 analytically ! ! D16 D(19,1,3,6) -69.747 calculate D2E/DX2 analytically ! ! D17 D(19,1,3,7) 45.1044 calculate D2E/DX2 analytically ! ! D18 D(20,1,3,4) 93.4011 calculate D2E/DX2 analytically ! ! D19 D(20,1,3,6) -146.0487 calculate D2E/DX2 analytically ! ! D20 D(20,1,3,7) -31.1973 calculate D2E/DX2 analytically ! ! D21 D(2,1,14,13) 57.2496 calculate D2E/DX2 analytically ! ! D22 D(2,1,14,16) -57.6801 calculate D2E/DX2 analytically ! ! D23 D(3,1,14,13) -63.9953 calculate D2E/DX2 analytically ! ! D24 D(3,1,14,16) -178.925 calculate D2E/DX2 analytically ! ! D25 D(19,1,14,13) 179.2663 calculate D2E/DX2 analytically ! ! D26 D(19,1,14,16) 64.3366 calculate D2E/DX2 analytically ! ! D27 D(2,1,20,7) 139.8142 calculate D2E/DX2 analytically ! ! D28 D(3,1,20,7) 16.2408 calculate D2E/DX2 analytically ! ! D29 D(19,1,20,7) -100.7089 calculate D2E/DX2 analytically ! ! D30 D(1,2,5,11) 169.1067 calculate D2E/DX2 analytically ! ! D31 D(1,2,5,12) -0.0159 calculate D2E/DX2 analytically ! ! D32 D(10,2,5,11) -0.0063 calculate D2E/DX2 analytically ! ! D33 D(10,2,5,12) -169.129 calculate D2E/DX2 analytically ! ! D34 D(1,3,4,8) -124.933 calculate D2E/DX2 analytically ! ! D35 D(1,3,4,9) 119.6873 calculate D2E/DX2 analytically ! ! D36 D(1,3,4,12) 0.0339 calculate D2E/DX2 analytically ! ! D37 D(6,3,4,8) 115.4166 calculate D2E/DX2 analytically ! ! D38 D(6,3,4,9) 0.0369 calculate D2E/DX2 analytically ! ! D39 D(6,3,4,12) -119.6166 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,8) 0.0352 calculate D2E/DX2 analytically ! ! D41 D(7,3,4,9) -115.3445 calculate D2E/DX2 analytically ! ! D42 D(7,3,4,12) 125.002 calculate D2E/DX2 analytically ! ! D43 D(1,3,7,20) 31.8204 calculate D2E/DX2 analytically ! ! D44 D(4,3,7,20) -94.1184 calculate D2E/DX2 analytically ! ! D45 D(6,3,7,20) 148.0964 calculate D2E/DX2 analytically ! ! D46 D(3,4,8,21) 94.0914 calculate D2E/DX2 analytically ! ! D47 D(9,4,8,21) -148.1247 calculate D2E/DX2 analytically ! ! D48 D(12,4,8,21) -31.8484 calculate D2E/DX2 analytically ! ! D49 D(3,4,12,5) 33.6827 calculate D2E/DX2 analytically ! ! D50 D(3,4,12,13) -68.112 calculate D2E/DX2 analytically ! ! D51 D(3,4,12,18) -169.6826 calculate D2E/DX2 analytically ! ! D52 D(8,4,12,5) 158.2808 calculate D2E/DX2 analytically ! ! D53 D(8,4,12,13) 56.4861 calculate D2E/DX2 analytically ! ! D54 D(8,4,12,18) -45.0845 calculate D2E/DX2 analytically ! ! D55 D(9,4,12,5) -86.8693 calculate D2E/DX2 analytically ! ! D56 D(9,4,12,13) 171.336 calculate D2E/DX2 analytically ! ! D57 D(9,4,12,18) 69.7654 calculate D2E/DX2 analytically ! ! D58 D(2,5,12,4) -35.4082 calculate D2E/DX2 analytically ! ! D59 D(2,5,12,13) 65.0913 calculate D2E/DX2 analytically ! ! D60 D(2,5,12,18) 169.0374 calculate D2E/DX2 analytically ! ! D61 D(11,5,12,4) 155.5538 calculate D2E/DX2 analytically ! ! D62 D(11,5,12,13) -103.9467 calculate D2E/DX2 analytically ! ! D63 D(11,5,12,18) -0.0007 calculate D2E/DX2 analytically ! ! D64 D(3,7,20,1) -22.5752 calculate D2E/DX2 analytically ! ! D65 D(3,7,20,14) 25.2195 calculate D2E/DX2 analytically ! ! D66 D(4,8,21,13) -25.2667 calculate D2E/DX2 analytically ! ! D67 D(4,12,13,14) 63.9783 calculate D2E/DX2 analytically ! ! D68 D(4,12,13,15) 178.9064 calculate D2E/DX2 analytically ! ! D69 D(4,12,13,21) -69.4942 calculate D2E/DX2 analytically ! ! D70 D(5,12,13,14) -57.2675 calculate D2E/DX2 analytically ! ! D71 D(5,12,13,15) 57.6606 calculate D2E/DX2 analytically ! ! D72 D(5,12,13,21) 169.26 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,14) -179.2849 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,15) -64.3568 calculate D2E/DX2 analytically ! ! D75 D(18,12,13,21) 47.2426 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,1) 0.0114 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,16) 110.0319 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,20) -103.6025 calculate D2E/DX2 analytically ! ! D79 D(15,13,14,1) -109.9937 calculate D2E/DX2 analytically ! ! D80 D(15,13,14,16) 0.0268 calculate D2E/DX2 analytically ! ! D81 D(15,13,14,20) 146.3923 calculate D2E/DX2 analytically ! ! D82 D(21,13,14,1) 103.5228 calculate D2E/DX2 analytically ! ! D83 D(21,13,14,16) -146.4567 calculate D2E/DX2 analytically ! ! D84 D(21,13,14,20) -0.0912 calculate D2E/DX2 analytically ! ! D85 D(12,13,15,17) -108.4049 calculate D2E/DX2 analytically ! ! D86 D(14,13,15,17) 5.5068 calculate D2E/DX2 analytically ! ! D87 D(21,13,15,17) 159.2198 calculate D2E/DX2 analytically ! ! D88 D(12,13,21,8) 42.0785 calculate D2E/DX2 analytically ! ! D89 D(14,13,21,8) -70.0687 calculate D2E/DX2 analytically ! ! D90 D(15,13,21,8) 144.0354 calculate D2E/DX2 analytically ! ! D91 D(1,14,16,17) 108.3957 calculate D2E/DX2 analytically ! ! D92 D(13,14,16,17) -5.5495 calculate D2E/DX2 analytically ! ! D93 D(20,14,16,17) -159.164 calculate D2E/DX2 analytically ! ! D94 D(13,14,20,7) 70.1769 calculate D2E/DX2 analytically ! ! D95 D(16,14,20,7) -144.0466 calculate D2E/DX2 analytically ! ! D96 D(13,15,17,16) -8.7368 calculate D2E/DX2 analytically ! ! D97 D(13,15,17,22) -124.6384 calculate D2E/DX2 analytically ! ! D98 D(13,15,17,23) 108.2411 calculate D2E/DX2 analytically ! ! D99 D(14,16,17,15) 8.7527 calculate D2E/DX2 analytically ! ! D100 D(14,16,17,22) 124.6537 calculate D2E/DX2 analytically ! ! D101 D(14,16,17,23) -108.2208 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 -0.173733 0.099946 -0.021371 2 6 0 -0.569328 0.751250 1.139234 3 6 0 0.920969 0.686372 -0.880566 4 6 0 0.920824 2.228928 -0.878921 5 6 0 -0.569307 2.159206 1.140912 6 1 0 1.892602 0.320414 -0.484383 7 1 0 0.863562 0.301768 -1.915619 8 1 0 0.862708 2.615727 -1.913123 9 1 0 1.892650 2.594218 -0.482581 10 1 0 -1.034915 0.204836 1.954136 11 1 0 -1.034994 2.703631 1.957112 12 6 0 -0.173421 2.813335 -0.017878 13 6 0 -1.781227 2.156822 -1.273358 14 6 0 -1.780401 0.757452 -1.274655 15 8 0 -2.911311 2.620170 -0.566120 16 8 0 -2.910474 0.291665 -0.568676 17 6 0 -3.568375 1.455014 0.001476 18 1 0 -0.327548 3.886769 -0.119582 19 1 0 -0.327334 -0.973397 -0.125247 20 1 0 -1.449630 0.043786 -2.004841 21 1 0 -1.450318 2.872610 -2.001303 22 1 0 -4.612337 1.455007 -0.335999 23 1 0 -3.407210 1.453945 1.087439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388415 0.000000 3 C 1.510127 2.510934 0.000000 4 C 2.542835 2.911534 1.542557 0.000000 5 C 2.397484 1.407956 2.911449 2.510991 0.000000 6 H 2.129021 2.980412 1.111286 2.177714 3.476167 7 H 2.169075 3.404018 1.105690 2.189057 3.852995 8 H 3.313923 3.852776 2.189059 1.105696 3.403852 9 H 3.271704 3.476802 2.177713 1.111291 2.980972 10 H 2.157606 1.086004 3.477484 3.993503 2.167414 11 H 3.381618 2.167385 3.993438 3.477593 1.086023 12 C 2.713391 2.397466 2.542812 1.510065 1.388310 13 C 2.895210 3.043834 3.101351 2.731640 2.701380 14 C 2.141124 2.700665 2.730890 3.101364 3.044113 15 O 3.760666 3.447604 4.304047 3.864734 2.934524 16 O 2.797508 2.934133 3.864328 4.304426 3.448400 17 C 3.655177 3.283908 4.639291 4.639714 3.284602 18 H 3.791218 3.387411 3.518584 2.209856 2.152154 19 H 1.089243 2.152181 2.209887 3.518637 3.387464 20 H 2.359071 3.340755 2.701232 3.414908 3.891752 21 H 3.638332 3.890923 3.414482 2.701182 3.340456 22 H 4.651492 4.360906 5.612916 5.613340 4.361565 23 H 3.676703 2.924044 4.816155 4.816539 2.924713 6 7 8 9 10 6 H 0.000000 7 H 1.762869 0.000000 8 H 2.893171 2.313961 0.000000 9 H 2.273805 2.892741 1.762864 0.000000 10 H 3.811835 4.311451 4.936502 4.496373 0.000000 11 H 4.495714 4.936751 4.311348 3.812502 2.498796 12 C 3.271197 3.314321 2.169001 2.128992 3.381608 13 C 4.182332 3.293727 2.758675 3.783387 3.844989 14 C 3.782391 2.758446 3.293456 4.182391 3.359497 15 O 5.326644 4.630961 4.007200 4.804757 3.963129 16 O 4.803902 4.007207 4.630951 5.327210 3.144812 17 C 5.598718 4.964604 4.964619 5.599543 3.434275 18 H 4.216756 4.182909 2.499809 2.594558 4.284542 19 H 2.594426 2.499942 4.182644 4.217096 2.492536 20 H 3.682232 2.329243 3.459798 4.471333 3.983895 21 H 4.471002 3.459857 2.328917 3.682316 4.789057 22 H 6.604813 5.814691 5.814697 6.605614 4.427820 23 H 5.643007 5.346528 5.346523 5.643908 2.817662 11 12 13 14 15 11 H 0.000000 12 C 2.157529 0.000000 13 C 3.360327 2.142961 0.000000 14 C 3.845460 2.896296 1.399372 0.000000 15 O 3.145510 2.798915 1.411370 2.291440 0.000000 16 O 3.964166 3.762135 2.291416 1.411534 2.328506 17 C 3.435342 3.656655 2.304698 2.304768 1.453096 18 H 2.492580 1.089202 2.537144 3.638352 2.911959 19 H 4.284570 3.791379 3.637339 2.535424 4.448037 20 H 4.789966 3.639661 2.260519 1.073266 3.293051 21 H 3.983730 2.359652 1.073200 2.260723 2.063487 22 H 4.428860 4.652981 3.063718 3.063906 2.074620 23 H 2.818769 3.677915 2.951477 2.951457 2.083328 16 17 18 19 20 16 O 0.000000 17 C 1.453026 0.000000 18 H 4.449491 4.053523 0.000000 19 H 2.910262 4.051862 4.860170 0.000000 20 H 2.063511 3.241288 4.425132 2.413935 0.000000 21 H 3.293289 3.241430 2.414541 4.424076 2.828826 22 H 2.074570 1.097153 4.931503 4.929789 3.844385 23 H 2.083352 1.097857 4.106075 4.104660 3.922099 21 22 23 21 H 0.000000 22 H 3.844632 0.000000 23 H 3.922036 1.865075 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989672 1.356524 0.291549 2 6 0 -0.599926 0.703023 1.452898 3 6 0 -2.080655 0.772197 -0.573785 4 6 0 -2.081410 -0.770359 -0.574755 5 6 0 -0.600771 -0.704933 1.452188 6 1 0 -3.053931 1.138054 -0.181562 7 1 0 -2.018149 1.158520 -1.607902 8 1 0 -2.018647 -1.155440 -1.609327 9 1 0 -3.055304 -1.135750 -0.183618 10 1 0 -0.137867 1.247783 2.270910 11 1 0 -0.139249 -1.251012 2.269648 12 6 0 -0.991573 -1.356866 0.290439 13 6 0 0.622510 -0.699172 -0.956339 14 6 0 0.622500 0.700199 -0.955266 15 8 0 1.748981 -1.164380 -0.244574 16 8 0 1.749505 1.164125 -0.243184 17 6 0 2.404039 -0.000573 0.328086 18 1 0 -0.837590 -2.430217 0.187641 19 1 0 -0.834962 2.429952 0.190219 20 1 0 0.295587 1.415294 -1.685791 21 1 0 0.294619 -1.413531 -1.687048 22 1 0 3.449579 -0.000608 -0.004468 23 1 0 2.237761 -0.001248 1.413278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533435 1.0814140 0.9942703 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1404779552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615375530572E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.53D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.36D-04 Max=9.94D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.75D-04 Max=3.00D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.10D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.26D-06 Max=5.94D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.92D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.53D-07 Max=2.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.79D-08 Max=4.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=8.12D-09 Max=1.65D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01789 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16810 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096465 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174655 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.264611 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264498 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174276 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857815 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870732 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870741 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857826 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856674 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856702 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096868 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993908 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.993821 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.425777 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.425968 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786550 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867935 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867950 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825346 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.825306 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871903 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873671 Mulliken charges: 1 1 C -0.096465 2 C -0.174655 3 C -0.264611 4 C -0.264498 5 C -0.174276 6 H 0.142185 7 H 0.129268 8 H 0.129259 9 H 0.142174 10 H 0.143326 11 H 0.143298 12 C -0.096868 13 C 0.006092 14 C 0.006179 15 O -0.425777 16 O -0.425968 17 C 0.213450 18 H 0.132065 19 H 0.132050 20 H 0.174654 21 H 0.174694 22 H 0.128097 23 H 0.126329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035585 2 C -0.031330 3 C 0.006842 4 C 0.006935 5 C -0.030978 12 C 0.035196 13 C 0.180786 14 C 0.180834 15 O -0.425777 16 O -0.425968 17 C 0.467875 APT charges: 1 1 C -0.033489 2 C -0.221050 3 C -0.275322 4 C -0.275273 5 C -0.220068 6 H 0.137792 7 H 0.120274 8 H 0.120272 9 H 0.137804 10 H 0.156548 11 H 0.156462 12 C -0.034073 13 C 0.148072 14 C 0.147071 15 O -0.592668 16 O -0.592258 17 C 0.387593 18 H 0.123928 19 H 0.124050 20 H 0.160076 21 H 0.159846 22 H 0.104249 23 H 0.060219 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.090561 2 C -0.064502 3 C -0.017256 4 C -0.017196 5 C -0.063606 12 C 0.089856 13 C 0.307918 14 C 0.307147 15 O -0.592668 16 O -0.592258 17 C 0.552060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1532 Y= 0.0004 Z= -0.8205 Tot= 1.4154 N-N= 3.821404779552D+02 E-N=-6.880735941104D+02 KE=-3.752887170851D+01 Exact polarizability: 83.331 0.007 86.561 -2.897 0.019 76.885 Approx polarizability: 57.131 0.009 83.076 -0.860 0.027 68.594 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 --- -935.9524 -2.0881 -1.1739 -0.0164 0.1168 0.8253 Low frequencies --- 3.7569 77.0722 127.2108 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3998276 6.6530675 9.7285026 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 -- -935.9524 77.0722 127.2108 Red. masses -- 6.6528 3.9368 4.6118 Frc consts -- 3.4337 0.0138 0.0440 IR Inten -- 0.6396 0.0854 0.2471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.07 0.24 -0.16 0.06 -0.01 -0.20 0.10 0.16 2 6 -0.03 0.11 -0.06 -0.09 0.12 -0.01 -0.05 0.04 0.05 3 6 0.01 0.00 0.00 -0.03 -0.08 -0.08 -0.12 0.06 0.12 4 6 0.01 0.00 0.00 0.03 -0.08 0.08 0.13 0.06 -0.12 5 6 -0.03 -0.11 -0.06 0.09 0.12 0.01 0.05 0.04 -0.05 6 1 -0.03 -0.02 -0.06 -0.09 -0.07 -0.24 -0.17 -0.16 0.20 7 1 0.07 0.01 0.01 0.09 -0.18 -0.11 -0.22 0.23 0.17 8 1 0.07 -0.01 0.01 -0.09 -0.18 0.11 0.22 0.23 -0.17 9 1 -0.03 0.02 -0.06 0.09 -0.07 0.24 0.17 -0.16 -0.20 10 1 0.20 -0.05 -0.08 -0.16 0.19 -0.01 -0.05 0.01 0.08 11 1 0.20 0.05 -0.08 0.16 0.19 0.01 0.05 0.01 -0.08 12 6 -0.23 -0.07 0.24 0.16 0.06 0.01 0.20 0.10 -0.16 13 6 0.24 0.13 -0.22 -0.05 0.07 -0.05 -0.04 -0.12 0.08 14 6 0.24 -0.13 -0.22 0.05 0.07 0.05 0.04 -0.12 -0.08 15 8 0.00 -0.01 0.01 -0.03 -0.06 -0.16 0.01 -0.06 0.11 16 8 0.00 0.01 0.01 0.03 -0.06 0.16 -0.01 -0.06 -0.11 17 6 0.02 0.00 0.01 0.00 -0.17 0.00 0.00 -0.02 0.00 18 1 -0.03 -0.02 0.00 0.26 0.07 0.04 0.18 0.09 -0.14 19 1 -0.03 0.02 0.00 -0.26 0.07 -0.04 -0.18 0.09 0.14 20 1 -0.28 0.13 0.30 0.08 0.18 0.15 -0.16 -0.12 0.03 21 1 -0.28 -0.13 0.30 -0.08 0.18 -0.15 0.16 -0.12 -0.03 22 1 0.02 0.00 0.01 0.00 -0.15 0.00 0.00 -0.04 0.00 23 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 0.11 0.00 4 5 6 A A A Frequencies -- 158.6119 182.4387 203.9779 Red. masses -- 2.9482 2.2866 3.5208 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2283 0.0946 7.7998 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.03 -0.05 -0.01 0.08 -0.01 0.00 -0.07 2 6 0.14 0.00 -0.06 -0.05 -0.07 0.04 0.13 0.00 -0.12 3 6 -0.01 0.00 0.05 0.09 0.01 -0.10 -0.08 0.00 0.02 4 6 -0.01 0.00 0.05 -0.09 0.01 0.10 -0.08 0.00 0.02 5 6 0.14 0.00 -0.06 0.05 -0.07 -0.04 0.13 0.00 -0.12 6 1 0.02 0.00 0.13 0.03 0.17 -0.40 -0.05 0.00 0.10 7 1 -0.09 0.00 0.05 0.39 -0.13 -0.14 -0.17 0.00 0.02 8 1 -0.09 0.00 0.05 -0.39 -0.13 0.14 -0.16 0.00 0.02 9 1 0.02 0.00 0.13 -0.03 0.17 0.40 -0.05 0.00 0.10 10 1 0.20 0.00 -0.10 -0.12 -0.09 0.09 0.25 0.00 -0.19 11 1 0.20 0.00 -0.10 0.12 -0.09 -0.09 0.25 0.00 -0.19 12 6 0.05 0.00 -0.03 0.05 -0.01 -0.08 -0.01 0.00 -0.07 13 6 0.01 0.00 -0.09 -0.04 0.02 0.03 0.02 0.00 0.00 14 6 0.01 0.00 -0.09 0.04 0.02 -0.03 0.02 0.00 0.00 15 8 -0.05 0.01 0.00 -0.07 0.02 0.10 -0.10 -0.01 0.19 16 8 -0.05 -0.01 0.00 0.07 0.02 -0.10 -0.10 0.01 0.19 17 6 -0.22 0.00 0.21 0.00 0.03 0.00 0.11 0.00 -0.08 18 1 0.05 0.00 -0.05 0.07 0.00 -0.15 -0.04 -0.01 -0.09 19 1 0.05 0.00 -0.05 -0.07 0.00 0.15 -0.04 0.01 -0.09 20 1 0.04 0.00 -0.10 -0.02 0.04 0.01 0.08 0.00 -0.02 21 1 0.04 0.00 -0.10 0.02 0.04 -0.01 0.08 0.00 -0.02 22 1 -0.12 0.00 0.54 0.00 -0.06 0.00 -0.01 0.00 -0.47 23 1 -0.56 0.00 0.16 0.00 0.13 0.00 0.52 0.00 -0.02 7 8 9 A A A Frequencies -- 224.7366 256.3773 359.3655 Red. masses -- 4.4980 4.4619 2.9002 Frc consts -- 0.1338 0.1728 0.2207 IR Inten -- 0.0085 6.4265 2.7749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 0.08 0.01 0.08 -0.11 0.02 0.06 2 6 -0.02 0.00 0.02 0.04 0.00 0.09 0.15 0.00 -0.05 3 6 0.06 0.11 -0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 4 6 -0.06 0.11 0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 5 6 0.02 0.00 -0.02 0.04 0.00 0.09 0.15 0.00 -0.05 6 1 0.03 0.24 -0.29 0.15 0.00 -0.26 -0.06 0.01 -0.30 7 1 0.28 0.00 -0.10 0.39 0.00 -0.08 0.21 -0.01 -0.09 8 1 -0.28 0.01 0.10 0.39 0.00 -0.08 0.21 0.01 -0.09 9 1 -0.03 0.24 0.29 0.15 0.00 -0.26 -0.06 -0.01 -0.30 10 1 -0.05 -0.01 0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 11 1 0.05 -0.01 -0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 12 6 0.01 0.04 -0.04 0.08 -0.01 0.08 -0.11 -0.02 0.06 13 6 0.07 -0.17 0.01 -0.08 0.00 -0.09 -0.10 -0.01 0.15 14 6 -0.07 -0.17 -0.01 -0.08 0.00 -0.09 -0.10 0.01 0.15 15 8 0.24 -0.02 -0.12 -0.19 -0.01 0.06 0.03 0.01 -0.04 16 8 -0.24 -0.02 0.12 -0.20 0.01 0.06 0.03 -0.01 -0.04 17 6 0.00 0.06 0.00 -0.10 0.00 -0.09 -0.01 0.00 0.02 18 1 -0.06 0.04 -0.06 0.08 -0.01 0.12 -0.27 -0.05 0.14 19 1 0.06 0.04 0.06 0.08 0.01 0.12 -0.27 0.05 0.14 20 1 -0.13 -0.24 -0.05 -0.06 0.01 -0.09 -0.12 -0.01 0.14 21 1 0.13 -0.24 0.05 -0.06 -0.01 -0.09 -0.12 0.01 0.14 22 1 0.00 0.30 0.00 -0.16 0.00 -0.29 0.02 0.00 0.10 23 1 0.00 -0.07 0.00 0.11 0.00 -0.06 -0.08 0.00 0.01 10 11 12 A A A Frequencies -- 456.2685 527.2053 535.0387 Red. masses -- 2.5003 5.0184 4.4460 Frc consts -- 0.3067 0.8218 0.7499 IR Inten -- 0.5452 1.1953 1.6856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.05 0.11 0.03 0.11 0.00 -0.05 -0.08 2 6 0.19 -0.02 -0.08 0.02 0.14 0.17 -0.13 -0.10 -0.06 3 6 0.00 -0.03 -0.01 0.16 -0.18 0.12 -0.06 0.09 -0.03 4 6 0.00 -0.03 0.01 -0.16 -0.18 -0.12 0.06 0.09 0.04 5 6 -0.19 -0.02 0.08 -0.02 0.14 -0.17 0.12 -0.11 0.06 6 1 -0.05 -0.02 -0.14 0.19 -0.14 0.17 -0.02 0.06 0.09 7 1 0.12 -0.05 -0.01 0.19 -0.13 0.14 -0.20 0.11 -0.03 8 1 -0.12 -0.05 0.01 -0.19 -0.13 -0.14 0.20 0.11 0.03 9 1 0.05 -0.02 0.14 -0.19 -0.14 -0.17 0.02 0.06 -0.09 10 1 0.56 -0.08 -0.25 -0.12 0.04 0.30 -0.28 -0.02 -0.01 11 1 -0.56 -0.08 0.25 0.12 0.04 -0.30 0.28 -0.02 0.01 12 6 0.07 0.02 -0.05 -0.11 0.03 -0.11 0.00 -0.05 0.08 13 6 -0.09 0.01 0.08 -0.12 -0.01 0.13 -0.21 0.01 0.23 14 6 0.09 0.01 -0.08 0.12 -0.01 -0.13 0.21 0.01 -0.23 15 8 0.02 0.02 -0.03 0.02 0.03 -0.05 0.01 0.05 -0.08 16 8 -0.02 0.02 0.03 -0.02 0.03 0.05 -0.01 0.05 0.08 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.08 0.01 -0.02 -0.06 0.01 0.08 -0.17 -0.07 0.05 19 1 -0.07 0.01 0.02 0.06 0.01 -0.08 0.17 -0.07 -0.05 20 1 0.02 0.03 -0.01 0.14 -0.05 -0.16 0.28 -0.05 -0.29 21 1 -0.02 0.03 0.01 -0.14 -0.05 0.16 -0.28 -0.05 0.29 22 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 569.9063 695.6779 769.0934 Red. masses -- 5.8602 6.8213 1.2592 Frc consts -- 1.1214 1.9451 0.4388 IR Inten -- 3.3542 0.4106 16.3454 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.34 -0.02 0.00 0.02 0.01 0.00 0.04 0.00 2 6 -0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 0.15 0.04 0.12 0.01 0.00 0.01 -0.05 0.00 0.08 4 6 0.15 -0.04 0.12 0.01 0.00 0.01 -0.05 0.00 0.08 5 6 -0.10 -0.02 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 6 1 0.13 -0.12 0.23 0.00 0.00 -0.02 -0.10 0.25 -0.35 7 1 -0.07 -0.04 0.08 0.03 -0.01 0.00 0.36 -0.26 -0.02 8 1 -0.07 0.04 0.08 0.02 0.01 0.00 0.36 0.26 -0.02 9 1 0.13 0.12 0.23 0.00 0.00 -0.02 -0.10 -0.25 -0.35 10 1 -0.10 -0.19 -0.05 -0.03 -0.01 0.02 -0.08 -0.02 0.04 11 1 -0.10 0.19 -0.05 -0.03 0.01 0.02 -0.08 0.02 0.04 12 6 0.04 -0.34 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 13 6 -0.06 0.00 0.09 -0.14 0.03 -0.13 0.01 -0.02 -0.02 14 6 -0.06 0.00 0.09 -0.14 -0.03 -0.13 0.01 0.02 -0.02 15 8 -0.01 0.00 -0.01 0.00 0.37 0.00 0.01 -0.01 0.00 16 8 -0.01 0.00 -0.01 0.00 -0.37 0.00 0.01 0.01 0.00 17 6 -0.01 0.00 -0.01 0.22 0.00 0.18 0.00 0.00 0.00 18 1 0.03 -0.33 0.03 -0.04 -0.03 0.05 -0.05 -0.04 0.02 19 1 0.03 0.33 0.03 -0.04 0.03 0.05 -0.05 0.04 0.02 20 1 -0.12 -0.02 0.10 0.16 0.32 0.08 0.20 -0.07 -0.20 21 1 -0.12 0.02 0.10 0.16 -0.32 0.08 0.20 0.07 -0.20 22 1 -0.01 0.00 0.00 0.22 0.00 0.12 0.00 0.00 0.00 23 1 -0.02 0.00 -0.01 0.43 0.00 0.22 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 778.1730 788.6911 824.0824 Red. masses -- 5.5401 1.1473 2.2536 Frc consts -- 1.9766 0.4205 0.9017 IR Inten -- 1.1538 50.1085 16.0463 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.02 -0.02 -0.01 -0.03 -0.11 0.03 2 6 0.00 -0.04 -0.06 -0.06 0.01 0.01 0.02 0.06 0.12 3 6 0.05 -0.03 0.00 0.00 0.01 0.02 -0.09 0.04 -0.01 4 6 -0.05 -0.03 0.00 0.00 -0.01 0.02 0.09 0.04 0.01 5 6 0.00 -0.04 0.06 -0.06 -0.01 0.01 -0.02 0.06 -0.12 6 1 0.09 -0.03 0.11 -0.01 0.08 -0.10 -0.15 0.05 -0.22 7 1 -0.05 -0.04 0.00 0.11 -0.07 -0.01 0.11 0.05 0.00 8 1 0.05 -0.04 0.00 0.11 0.07 -0.01 -0.10 0.05 0.00 9 1 -0.09 -0.03 -0.11 -0.01 -0.08 -0.10 0.15 0.05 0.22 10 1 -0.10 -0.04 0.01 0.40 -0.06 -0.20 0.19 0.02 0.03 11 1 0.10 -0.04 -0.01 0.40 0.06 -0.20 -0.19 0.02 -0.03 12 6 -0.04 0.07 0.02 0.02 0.02 -0.01 0.03 -0.11 -0.03 13 6 0.11 0.25 0.17 -0.02 0.02 0.03 0.08 0.07 0.04 14 6 -0.11 0.25 -0.17 -0.02 -0.02 0.03 -0.08 0.07 -0.04 15 8 0.16 -0.14 0.09 -0.01 0.01 -0.01 0.01 -0.03 0.01 16 8 -0.16 -0.14 -0.09 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 17 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 18 1 0.28 0.13 -0.24 0.40 0.09 -0.25 -0.21 -0.16 0.19 19 1 -0.27 0.13 0.23 0.40 -0.09 -0.25 0.22 -0.16 -0.19 20 1 -0.16 0.26 -0.13 -0.11 0.01 0.10 0.26 -0.10 -0.36 21 1 0.16 0.26 0.14 -0.11 -0.01 0.10 -0.27 -0.10 0.36 22 1 0.00 0.17 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 23 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 860.7990 862.1750 931.7468 Red. masses -- 1.3622 1.1651 1.6623 Frc consts -- 0.5947 0.5103 0.8503 IR Inten -- 18.3764 14.1042 1.7881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.03 0.03 0.02 0.01 -0.08 -0.01 2 6 0.00 0.04 0.04 -0.05 -0.01 0.03 0.11 0.04 0.03 3 6 -0.02 0.02 -0.02 0.02 0.01 -0.01 -0.02 0.04 -0.06 4 6 0.02 0.02 0.01 0.02 -0.01 -0.02 0.02 0.03 0.06 5 6 -0.01 0.04 -0.04 -0.04 0.01 0.04 -0.11 0.04 -0.03 6 1 -0.01 0.04 -0.02 -0.01 -0.15 0.08 0.04 0.06 0.08 7 1 -0.03 0.03 -0.01 -0.08 0.11 0.03 -0.16 0.07 -0.05 8 1 0.00 0.00 0.02 -0.08 -0.12 0.03 0.16 0.07 0.05 9 1 0.01 0.07 0.04 -0.01 0.13 0.08 -0.04 0.06 -0.08 10 1 0.06 0.05 0.00 0.34 -0.06 -0.15 -0.26 0.07 0.21 11 1 0.03 0.06 -0.04 0.35 0.04 -0.15 0.26 0.07 -0.21 12 6 -0.01 -0.08 0.01 -0.03 -0.01 0.02 -0.01 -0.08 0.01 13 6 -0.06 0.01 0.02 0.01 -0.03 -0.02 -0.01 -0.02 0.01 14 6 0.06 0.01 -0.03 -0.01 0.02 -0.01 0.01 -0.02 -0.01 15 8 0.03 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 16 8 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.01 17 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 1 -0.19 -0.11 0.15 -0.07 -0.03 0.09 0.49 0.03 -0.27 19 1 0.17 -0.10 -0.12 -0.12 0.05 0.12 -0.48 0.03 0.26 20 1 -0.35 0.23 0.37 0.40 -0.19 -0.41 0.05 -0.01 -0.02 21 1 0.44 0.28 -0.47 0.30 0.13 -0.30 -0.04 -0.01 0.01 22 1 0.00 0.06 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 1 0.00 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 945.5581 958.4745 970.0156 Red. masses -- 1.4368 1.4857 2.0522 Frc consts -- 0.7569 0.8042 1.1377 IR Inten -- 0.0786 0.0000 56.4811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 2 6 0.06 0.01 0.01 -0.10 0.02 0.06 0.00 0.00 0.01 3 6 -0.04 0.06 -0.05 0.05 0.01 -0.05 0.00 0.00 -0.01 4 6 -0.04 -0.06 -0.05 -0.05 0.01 0.05 0.00 0.00 0.01 5 6 0.07 -0.01 0.01 0.10 0.02 -0.06 0.00 0.00 -0.01 6 1 -0.08 -0.08 -0.03 0.14 0.04 0.20 0.02 0.01 0.02 7 1 -0.05 0.16 0.00 -0.18 0.05 -0.03 -0.04 -0.01 -0.02 8 1 -0.05 -0.16 0.00 0.18 0.05 0.03 0.04 -0.01 0.02 9 1 -0.08 0.08 -0.03 -0.14 0.04 -0.20 -0.02 0.01 -0.02 10 1 -0.24 0.01 0.17 0.50 -0.01 -0.25 0.01 0.00 0.00 11 1 -0.25 -0.01 0.18 -0.50 -0.01 0.25 -0.01 0.00 0.00 12 6 -0.03 -0.05 0.05 0.00 -0.04 0.01 0.00 0.00 0.00 13 6 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.04 -0.01 0.02 14 6 -0.01 -0.01 0.02 0.01 -0.01 0.00 -0.04 0.00 -0.02 15 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 0.12 0.00 16 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.12 0.00 17 6 0.02 0.00 0.01 0.00 0.02 0.00 0.00 -0.22 0.00 18 1 0.46 0.05 -0.22 0.21 0.02 -0.16 0.03 0.01 -0.03 19 1 0.46 -0.05 -0.22 -0.22 0.02 0.16 -0.03 0.01 0.03 20 1 0.12 -0.17 -0.20 0.02 0.01 0.01 -0.39 -0.30 -0.14 21 1 0.12 0.17 -0.20 -0.02 0.01 -0.01 0.39 -0.30 0.14 22 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.63 0.00 23 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.04 0.00 25 26 27 A A A Frequencies -- 992.3989 997.4086 1006.3351 Red. masses -- 1.4932 2.3958 1.6744 Frc consts -- 0.8665 1.4042 0.9991 IR Inten -- 0.7629 4.0100 0.6910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.10 0.07 0.02 -0.03 0.06 0.05 2 6 0.00 0.00 0.00 -0.01 -0.02 0.04 0.05 -0.01 0.03 3 6 0.01 -0.02 0.01 -0.11 0.15 -0.08 0.01 -0.01 -0.14 4 6 0.01 0.02 0.01 -0.11 -0.15 -0.08 -0.01 -0.01 0.14 5 6 0.00 0.00 0.00 -0.01 0.02 0.04 -0.05 -0.02 -0.03 6 1 0.01 -0.02 0.01 -0.03 0.22 -0.06 0.08 -0.12 0.20 7 1 0.01 -0.02 0.01 -0.08 0.12 -0.06 -0.42 -0.12 -0.16 8 1 0.01 0.02 0.01 -0.07 -0.12 -0.06 0.42 -0.12 0.16 9 1 0.01 0.02 0.01 -0.04 -0.22 -0.06 -0.08 -0.12 -0.20 10 1 -0.02 0.01 -0.01 0.17 -0.13 0.03 -0.02 -0.18 0.17 11 1 -0.02 -0.01 -0.01 0.17 0.13 0.03 0.01 -0.18 -0.17 12 6 -0.01 0.01 0.00 0.10 -0.07 0.02 0.03 0.06 -0.05 13 6 0.02 0.00 0.01 0.01 -0.02 -0.04 0.02 0.01 0.00 14 6 0.02 0.00 0.01 0.01 0.02 -0.04 -0.02 0.01 0.00 15 8 0.02 0.00 -0.05 0.03 -0.02 0.01 -0.01 -0.01 0.00 16 8 0.02 0.00 -0.05 0.03 0.02 0.01 0.01 -0.01 0.00 17 6 -0.12 0.00 0.14 -0.05 0.00 0.01 0.00 0.01 0.00 18 1 -0.01 0.01 -0.05 0.03 -0.13 0.44 -0.33 -0.02 0.12 19 1 -0.01 -0.01 -0.05 0.03 0.12 0.44 0.33 -0.02 -0.13 20 1 -0.02 -0.07 -0.04 -0.08 0.20 0.18 0.01 -0.01 -0.03 21 1 -0.02 0.07 -0.04 -0.08 -0.20 0.18 -0.01 -0.01 0.03 22 1 -0.31 0.00 -0.64 -0.08 0.00 -0.14 0.00 0.04 0.00 23 1 0.63 0.00 0.19 0.12 0.00 0.03 0.00 -0.05 0.00 28 29 30 A A A Frequencies -- 1036.7793 1043.7020 1049.3919 Red. masses -- 1.1221 1.7903 2.1143 Frc consts -- 0.7107 1.1490 1.3718 IR Inten -- 4.8446 35.4718 12.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.13 0.08 -0.03 2 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 0.06 3 6 0.01 0.00 0.00 0.01 -0.01 0.01 -0.13 -0.01 -0.01 4 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.13 -0.01 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 -0.06 6 1 0.01 0.00 0.02 -0.04 -0.11 -0.01 -0.22 -0.11 -0.25 7 1 -0.01 0.01 0.00 0.02 0.04 0.03 -0.01 -0.27 -0.10 8 1 0.01 0.01 0.00 0.02 -0.04 0.03 0.01 -0.27 0.10 9 1 -0.01 0.00 -0.02 -0.04 0.11 -0.01 0.22 -0.11 0.25 10 1 -0.01 0.00 0.00 -0.04 0.02 0.01 0.19 -0.29 0.13 11 1 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.19 -0.29 -0.13 12 6 0.01 0.00 0.00 -0.03 0.00 0.00 -0.13 0.08 0.03 13 6 -0.02 0.00 -0.03 0.00 -0.03 0.01 0.00 -0.02 0.04 14 6 0.02 0.00 0.03 0.00 0.03 0.01 0.00 -0.02 -0.04 15 8 0.04 -0.02 -0.01 0.05 0.05 0.03 -0.02 -0.01 -0.03 16 8 -0.04 -0.02 0.01 0.05 -0.05 0.03 0.02 -0.01 0.03 17 6 0.00 0.02 0.00 -0.18 0.00 -0.14 0.00 0.05 0.00 18 1 -0.03 -0.01 0.03 0.09 0.03 -0.11 0.14 0.12 -0.19 19 1 0.03 -0.01 -0.03 0.09 -0.03 -0.11 -0.14 0.12 0.19 20 1 0.17 0.09 0.04 0.41 0.42 0.22 -0.11 0.04 0.08 21 1 -0.17 0.09 -0.04 0.40 -0.42 0.21 0.11 0.05 -0.08 22 1 0.00 -0.56 0.00 -0.15 0.00 -0.15 0.00 -0.14 0.00 23 1 0.00 0.77 0.00 -0.13 0.00 -0.11 0.00 0.10 0.00 31 32 33 A A A Frequencies -- 1064.7149 1091.6383 1111.7186 Red. masses -- 3.9906 2.7113 1.7735 Frc consts -- 2.6654 1.9036 1.2914 IR Inten -- 0.2510 21.4261 15.6022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.03 0.01 0.01 0.01 0.08 0.01 2 6 0.01 0.00 -0.03 0.00 0.03 0.02 0.02 0.07 0.08 3 6 0.05 0.00 0.02 -0.02 0.00 -0.04 -0.02 -0.06 -0.06 4 6 -0.05 0.00 -0.02 -0.02 0.00 -0.04 -0.02 0.06 -0.06 5 6 -0.01 0.00 0.03 0.00 -0.03 0.02 0.02 -0.07 0.08 6 1 0.08 0.07 0.06 0.18 0.34 0.13 0.12 0.20 0.07 7 1 0.03 0.08 0.04 -0.15 -0.21 -0.12 -0.26 -0.33 -0.17 8 1 -0.03 0.08 -0.04 -0.15 0.21 -0.12 -0.26 0.34 -0.17 9 1 -0.08 0.07 -0.07 0.18 -0.34 0.13 0.12 -0.20 0.07 10 1 -0.08 0.14 -0.08 0.04 -0.01 0.03 0.07 0.02 0.08 11 1 0.08 0.14 0.08 0.04 0.01 0.03 0.07 -0.02 0.08 12 6 0.04 -0.02 -0.01 0.03 -0.01 0.01 0.01 -0.08 0.01 13 6 0.18 -0.02 0.18 0.13 0.03 0.11 -0.06 -0.01 -0.04 14 6 -0.18 -0.02 -0.18 0.13 -0.03 0.11 -0.06 0.01 -0.04 15 8 -0.13 -0.05 -0.11 -0.06 0.14 -0.02 0.03 -0.05 0.01 16 8 0.13 -0.05 0.11 -0.06 -0.14 -0.02 0.03 0.05 0.01 17 6 0.00 0.21 0.00 -0.10 0.00 -0.10 0.02 0.00 0.02 18 1 -0.06 -0.03 0.02 -0.13 -0.03 -0.02 -0.15 -0.06 -0.37 19 1 0.06 -0.03 -0.02 -0.13 0.03 -0.02 -0.15 0.06 -0.37 20 1 -0.38 0.09 0.09 -0.05 -0.34 -0.11 0.09 0.13 0.01 21 1 0.38 0.09 -0.09 -0.04 0.34 -0.11 0.09 -0.13 0.01 22 1 0.00 -0.56 0.00 -0.09 0.00 -0.10 0.02 0.00 0.03 23 1 0.00 0.03 0.00 -0.22 0.00 -0.10 0.07 0.00 0.03 34 35 36 A A A Frequencies -- 1140.6968 1141.6822 1167.4101 Red. masses -- 1.3701 1.1135 2.5710 Frc consts -- 1.0504 0.8551 2.0644 IR Inten -- 4.6103 1.6781 184.5737 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 -0.02 -0.02 0.00 0.01 -0.01 -0.01 0.01 2 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 3 6 -0.05 -0.04 0.00 -0.03 0.00 0.06 0.01 -0.02 0.00 4 6 -0.05 0.04 0.00 0.03 0.00 -0.06 0.01 0.02 0.00 5 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.02 -0.01 6 1 -0.23 -0.33 -0.21 0.18 0.50 0.11 0.00 0.00 -0.03 7 1 0.13 0.26 0.11 -0.09 -0.41 -0.11 -0.05 -0.06 -0.02 8 1 0.13 -0.26 0.11 0.09 -0.42 0.11 -0.05 0.06 -0.02 9 1 -0.23 0.33 -0.21 -0.18 0.50 -0.11 0.00 0.00 -0.03 10 1 0.08 -0.11 0.09 0.00 -0.01 0.01 -0.01 -0.06 0.03 11 1 0.08 0.11 0.09 0.00 -0.01 -0.01 -0.01 0.06 0.03 12 6 0.07 -0.05 -0.02 0.02 0.00 -0.01 -0.01 0.01 0.01 13 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.07 14 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.07 15 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.14 0.04 0.11 16 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.14 -0.04 0.11 17 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 -0.10 18 1 -0.25 -0.06 -0.26 0.05 -0.01 0.08 0.06 0.01 0.07 19 1 -0.25 0.06 -0.26 -0.05 -0.01 -0.08 0.06 -0.01 0.07 20 1 -0.15 -0.06 0.03 0.01 -0.01 -0.02 -0.47 -0.38 -0.22 21 1 -0.15 0.06 0.03 -0.01 -0.01 0.02 -0.47 0.38 -0.22 22 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.03 0.00 0.07 23 1 -0.03 0.00 -0.01 0.00 0.01 0.00 0.07 0.00 -0.04 37 38 39 A A A Frequencies -- 1173.5312 1190.3417 1192.2733 Red. masses -- 1.2153 1.0331 1.3285 Frc consts -- 0.9861 0.8624 1.1126 IR Inten -- 4.0147 0.0073 3.4743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.01 0.00 2 6 0.00 0.04 0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.06 0.02 0.02 0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 6 1 -0.05 -0.05 -0.05 0.03 0.06 -0.01 0.01 0.01 0.01 7 1 0.00 0.01 0.00 0.03 0.18 0.06 0.01 0.00 0.00 8 1 0.00 -0.01 0.00 -0.03 0.18 -0.06 -0.01 0.00 0.00 9 1 -0.05 0.05 -0.05 -0.03 0.06 0.01 -0.01 0.01 -0.01 10 1 -0.07 0.61 -0.30 0.05 -0.31 0.16 0.01 -0.06 0.03 11 1 -0.07 -0.61 -0.30 -0.05 -0.31 -0.16 -0.01 -0.06 -0.03 12 6 0.00 -0.03 -0.03 0.01 0.01 0.02 0.00 0.01 0.00 13 6 0.01 0.00 0.00 0.00 0.01 0.00 0.05 -0.06 0.04 14 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.05 -0.06 -0.04 15 8 0.01 0.01 0.01 0.00 -0.01 0.00 0.03 0.05 0.03 16 8 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.03 0.05 -0.03 17 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 0.00 18 1 -0.04 -0.04 -0.02 0.30 0.00 0.49 0.03 0.01 0.05 19 1 -0.04 0.04 -0.02 -0.30 0.00 -0.49 -0.03 0.01 -0.05 20 1 -0.07 -0.03 0.00 -0.06 -0.03 -0.01 0.37 0.39 0.20 21 1 -0.07 0.03 0.00 0.06 -0.03 0.01 -0.37 0.39 -0.20 22 1 -0.01 0.00 -0.01 0.00 0.02 0.00 0.00 -0.35 0.00 23 1 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.42 0.00 40 41 42 A A A Frequencies -- 1201.4243 1269.9886 1276.9535 Red. masses -- 1.1077 1.1119 1.5403 Frc consts -- 0.9421 1.0566 1.4798 IR Inten -- 1.8904 15.8615 4.4622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.03 -0.02 2 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 3 6 0.00 0.04 0.00 0.04 -0.04 0.04 0.01 0.15 0.00 4 6 0.00 -0.04 0.00 -0.04 -0.04 -0.04 0.01 -0.15 0.00 5 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 6 1 0.19 0.34 0.17 -0.07 0.21 -0.44 -0.02 -0.30 0.28 7 1 0.23 0.37 0.14 -0.46 0.18 0.07 0.24 -0.34 -0.14 8 1 0.23 -0.37 0.14 0.46 0.18 -0.07 0.24 0.34 -0.14 9 1 0.19 -0.34 0.17 0.07 0.21 0.44 -0.02 0.30 0.28 10 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.15 0.10 11 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.15 0.10 12 6 0.00 0.02 0.01 0.00 0.01 0.00 -0.02 0.03 -0.02 13 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 -0.19 0.01 -0.25 -0.04 0.01 -0.06 -0.18 0.02 -0.20 19 1 -0.19 -0.01 -0.24 0.04 0.01 0.06 -0.18 -0.02 -0.20 20 1 0.04 0.00 -0.03 0.02 0.01 0.00 -0.04 -0.01 0.00 21 1 0.04 0.00 -0.03 -0.02 0.01 0.00 -0.04 0.01 0.00 22 1 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.00 0.09 23 1 0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.01 43 44 45 A A A Frequencies -- 1285.3453 1287.3891 1301.8326 Red. masses -- 1.4496 1.1223 1.5250 Frc consts -- 1.4111 1.0959 1.5227 IR Inten -- 39.1817 2.5353 9.8486 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.02 0.00 0.00 0.00 0.03 0.01 0.03 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 3 6 -0.08 -0.09 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 4 6 -0.08 0.09 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 6 1 0.09 -0.15 0.40 0.00 -0.02 0.03 -0.04 -0.06 -0.04 7 1 0.45 -0.09 -0.01 0.02 -0.02 -0.01 -0.06 -0.06 -0.03 8 1 0.45 0.09 -0.01 0.02 0.02 -0.01 0.06 -0.06 0.03 9 1 0.09 0.15 0.40 0.00 0.02 0.03 0.04 -0.06 0.04 10 1 -0.02 0.14 -0.08 0.01 -0.02 0.01 -0.03 0.19 -0.11 11 1 -0.02 -0.13 -0.08 0.01 0.02 0.01 0.03 0.19 0.11 12 6 0.03 -0.03 0.02 0.00 0.00 0.00 -0.03 0.01 -0.03 13 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.06 0.05 -0.04 14 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.06 0.05 0.04 15 8 0.00 0.00 0.00 0.02 0.01 0.02 0.05 -0.03 0.03 16 8 0.00 0.00 0.00 0.02 -0.01 0.02 -0.05 -0.03 -0.03 17 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.13 0.00 18 1 0.15 -0.02 0.17 -0.02 0.00 -0.03 0.08 0.00 0.14 19 1 0.15 0.02 0.17 -0.02 0.00 -0.03 -0.08 0.00 -0.14 20 1 0.01 0.00 -0.01 -0.04 -0.02 -0.02 -0.11 -0.13 -0.08 21 1 0.01 0.00 -0.01 -0.04 0.02 -0.02 0.10 -0.13 0.08 22 1 0.00 0.00 -0.01 -0.17 0.00 -0.67 0.00 -0.60 0.00 23 1 -0.01 0.00 0.00 -0.71 0.00 -0.07 0.00 -0.58 0.00 46 47 48 A A A Frequencies -- 1305.4206 1345.4756 1394.4262 Red. masses -- 1.3635 1.8489 4.6159 Frc consts -- 1.3690 1.9721 5.2881 IR Inten -- 2.3066 17.2335 35.7183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.06 -0.05 -0.05 -0.05 0.12 -0.08 0.04 2 6 -0.01 0.06 -0.03 0.00 0.03 -0.01 -0.03 0.18 -0.07 3 6 0.00 -0.03 0.01 0.11 0.11 0.09 -0.02 0.02 0.00 4 6 0.00 -0.03 -0.01 -0.11 0.11 -0.09 -0.02 -0.02 0.00 5 6 0.01 0.06 0.03 0.00 0.03 0.01 -0.03 -0.18 -0.07 6 1 0.08 0.14 0.08 -0.17 -0.38 -0.10 -0.13 -0.18 -0.13 7 1 0.12 0.14 0.07 -0.15 -0.42 -0.15 -0.09 -0.10 -0.04 8 1 -0.12 0.14 -0.07 0.15 -0.42 0.15 -0.09 0.10 -0.04 9 1 -0.08 0.14 -0.08 0.17 -0.38 0.10 -0.13 0.18 -0.13 10 1 0.06 -0.40 0.23 0.02 -0.19 0.11 -0.06 0.03 0.03 11 1 -0.06 -0.40 -0.23 -0.02 -0.19 -0.11 -0.06 -0.03 0.03 12 6 0.05 -0.02 0.06 0.05 -0.05 0.05 0.12 0.08 0.04 13 6 -0.03 0.02 -0.02 0.00 0.00 0.00 -0.09 0.30 0.03 14 6 0.03 0.02 0.02 0.00 0.00 0.00 -0.09 -0.30 0.03 15 8 0.02 -0.02 0.01 0.00 0.00 0.00 0.02 -0.03 0.00 16 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.02 0.03 0.00 17 6 0.00 0.05 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 18 1 -0.20 -0.01 -0.31 0.03 -0.03 0.00 -0.09 0.01 0.21 19 1 0.20 -0.01 0.31 -0.03 -0.03 0.00 -0.09 -0.01 0.22 20 1 -0.06 -0.07 -0.04 -0.01 -0.01 -0.01 0.42 -0.10 -0.01 21 1 0.06 -0.07 0.04 0.01 -0.01 0.01 0.42 0.10 -0.01 22 1 0.00 -0.24 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.03 23 1 0.00 -0.23 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 49 50 51 A A A Frequencies -- 1441.5935 1557.2991 1607.2019 Red. masses -- 3.4396 8.7813 7.9795 Frc consts -- 4.2116 12.5474 12.1441 IR Inten -- 1.2818 17.1124 5.9544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 -0.20 -0.11 0.13 -0.19 0.16 -0.15 0.33 2 6 0.04 0.21 0.09 0.06 -0.34 0.18 -0.12 0.19 -0.32 3 6 0.03 -0.01 0.03 0.02 -0.02 0.01 -0.04 0.01 -0.04 4 6 0.03 0.01 0.03 0.02 0.02 0.01 0.04 0.01 0.04 5 6 0.04 -0.21 0.09 0.06 0.34 0.18 0.12 0.19 0.33 6 1 0.06 0.09 0.06 0.07 0.10 0.08 -0.03 -0.05 -0.06 7 1 0.14 0.13 0.07 0.12 0.11 0.04 -0.16 -0.10 -0.04 8 1 0.14 -0.13 0.07 0.12 -0.11 0.04 0.16 -0.10 0.04 9 1 0.06 -0.09 0.06 0.07 -0.10 0.08 0.03 -0.06 0.06 10 1 0.11 -0.20 0.29 0.07 -0.05 0.02 -0.03 -0.32 0.05 11 1 0.11 0.20 0.29 0.07 0.05 0.02 0.03 -0.32 -0.05 12 6 -0.12 -0.02 -0.20 -0.11 -0.13 -0.19 -0.16 -0.15 -0.33 13 6 0.01 -0.01 0.00 0.01 0.36 -0.02 0.02 0.01 0.00 14 6 0.01 0.01 0.00 0.01 -0.36 -0.02 -0.02 0.01 0.00 15 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 18 1 0.23 -0.06 0.38 -0.05 -0.09 -0.09 0.09 -0.14 0.06 19 1 0.23 0.05 0.38 -0.05 0.09 -0.09 -0.09 -0.14 -0.06 20 1 -0.04 0.00 0.01 0.11 -0.09 0.22 0.05 -0.01 -0.03 21 1 -0.04 0.00 0.01 0.11 0.09 0.22 -0.05 -0.01 0.04 22 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2015 2661.2395 2675.5173 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4729 4.5697 4.5945 IR Inten -- 1.5035 25.0322 69.6837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 -0.19 -0.17 7 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 0.17 -0.42 8 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 9 1 -0.48 -0.18 0.16 0.00 0.00 0.00 0.48 0.19 -0.16 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 22 1 0.00 0.00 0.00 0.61 0.00 -0.15 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.08 0.00 -0.77 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4885 2737.0246 2738.5883 Red. masses -- 1.0403 1.0583 1.0650 Frc consts -- 4.4667 4.6713 4.7058 IR Inten -- 28.9532 1.0455 25.7330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.01 -0.02 0.01 4 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.35 -0.13 -0.15 -0.17 0.06 0.07 7 1 0.00 0.00 0.01 -0.03 -0.16 0.43 0.01 0.08 -0.22 8 1 0.00 0.00 0.01 0.03 -0.16 -0.43 -0.02 0.11 0.30 9 1 0.00 0.00 0.00 -0.35 -0.13 0.15 0.23 0.08 -0.10 10 1 0.00 0.00 -0.01 -0.03 -0.04 -0.06 -0.06 -0.07 -0.11 11 1 0.00 0.00 -0.01 0.03 -0.04 0.06 0.06 -0.07 0.11 12 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 -0.01 13 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 14 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.05 0.32 0.03 -0.07 0.49 0.05 19 1 0.00 0.00 0.00 0.05 0.32 -0.04 0.08 0.53 -0.06 20 1 0.01 -0.01 0.02 0.04 -0.08 0.08 0.09 -0.18 0.18 21 1 0.01 0.01 0.02 -0.04 -0.08 -0.08 -0.09 -0.18 -0.18 22 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7350 2742.8055 2748.2239 Red. masses -- 1.0473 1.0707 1.0742 Frc consts -- 4.6283 4.7458 4.7802 IR Inten -- 39.2107 9.6854 204.9482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.03 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 4 6 -0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.41 -0.14 -0.17 0.08 -0.03 -0.04 0.02 -0.01 -0.01 7 1 -0.04 -0.18 0.51 -0.01 -0.04 0.12 0.00 -0.01 0.04 8 1 -0.03 0.17 0.46 -0.01 0.04 0.12 0.00 -0.01 -0.03 9 1 0.37 0.13 -0.16 0.08 0.03 -0.04 -0.02 -0.01 0.01 10 1 0.00 0.00 0.01 0.06 0.07 0.11 0.02 0.02 0.03 11 1 -0.01 0.01 -0.01 0.06 -0.08 0.11 -0.02 0.02 -0.03 12 6 -0.01 0.02 0.00 0.00 -0.05 -0.01 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.04 0.03 14 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.04 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.21 -0.02 -0.09 0.64 0.07 0.04 -0.28 -0.03 19 1 0.02 0.12 -0.01 -0.09 -0.62 0.07 -0.04 -0.29 0.03 20 1 -0.01 0.02 -0.02 -0.06 0.13 -0.13 0.21 -0.43 0.44 21 1 0.00 0.01 0.01 -0.07 -0.13 -0.14 -0.20 -0.42 -0.43 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8379 2758.5157 2769.1120 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.0830 65.8369 57.1517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 6 0.01 0.00 0.01 -0.02 -0.03 -0.04 -0.02 -0.02 -0.04 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 0.01 0.00 0.01 0.02 -0.03 0.04 -0.02 0.02 -0.04 6 1 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 7 1 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.01 -0.04 8 1 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 9 1 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 10 1 -0.08 -0.09 -0.14 0.28 0.34 0.52 0.28 0.33 0.51 11 1 -0.08 0.09 -0.14 -0.28 0.34 -0.52 0.28 -0.33 0.50 12 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 13 6 0.02 0.04 0.04 0.00 0.00 0.00 0.00 0.01 0.01 14 6 0.02 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.15 -0.02 -0.02 0.17 0.02 0.03 -0.18 -0.02 19 1 0.02 0.15 -0.02 0.02 0.17 -0.02 0.03 0.18 -0.02 20 1 -0.21 0.43 -0.44 0.01 -0.02 0.02 -0.04 0.09 -0.09 21 1 -0.21 -0.44 -0.45 -0.01 -0.02 -0.02 -0.04 -0.09 -0.09 22 1 0.03 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.924131668.871621815.14144 X 0.99938 -0.00002 0.03515 Y 0.00003 1.00000 -0.00010 Z -0.03515 0.00010 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95334 1.08141 0.99427 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.0 (Joules/Mol) 112.09895 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.89 183.03 228.21 262.49 293.48 (Kelvin) 323.35 368.87 517.05 656.47 758.53 769.80 819.97 1000.92 1106.55 1119.62 1134.75 1185.67 1238.50 1240.48 1340.57 1360.45 1379.03 1395.63 1427.84 1435.05 1447.89 1491.69 1501.65 1509.84 1531.89 1570.62 1599.51 1641.21 1642.62 1679.64 1688.45 1712.63 1715.41 1728.58 1827.23 1837.25 1849.32 1852.26 1873.04 1878.21 1935.84 2006.27 2074.13 2240.60 2312.40 3817.36 3828.93 3849.47 3883.96 3937.96 3940.21 3940.42 3946.28 3954.08 3963.59 3968.88 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189103 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172487 Sum of electronic and thermal Energies= 0.182005 Sum of electronic and thermal Enthalpies= 0.182949 Sum of electronic and thermal Free Energies= 0.137941 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.656 94.728 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.344 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.526088D-66 -66.278942 -152.612904 Total V=0 0.776361D+16 15.890064 36.588224 Vib (Bot) 0.119165D-79 -79.923853 -184.031471 Vib (Bot) 1 0.267328D+01 0.427044 0.983305 Vib (Bot) 2 0.160369D+01 0.205120 0.472306 Vib (Bot) 3 0.127513D+01 0.105556 0.243052 Vib (Bot) 4 0.109999D+01 0.041389 0.095301 Vib (Bot) 5 0.976035D+00 -0.010535 -0.024257 Vib (Bot) 6 0.878395D+00 -0.056310 -0.129659 Vib (Bot) 7 0.758943D+00 -0.119791 -0.275828 Vib (Bot) 8 0.510255D+00 -0.292213 -0.672845 Vib (Bot) 9 0.373929D+00 -0.427211 -0.983690 Vib (Bot) 10 0.304141D+00 -0.516925 -1.190263 Vib (Bot) 11 0.297506D+00 -0.526504 -1.212321 Vib (Bot) 12 0.270079D+00 -0.568509 -1.309041 Vib (V=0) 0.175854D+03 2.245153 5.169657 Vib (V=0) 1 0.321963D+01 0.507806 1.169267 Vib (V=0) 2 0.217983D+01 0.338422 0.779245 Vib (V=0) 3 0.186966D+01 0.271763 0.625757 Vib (V=0) 4 0.170830D+01 0.232563 0.535496 Vib (V=0) 5 0.159665D+01 0.203210 0.467908 Vib (V=0) 6 0.151073D+01 0.179187 0.412594 Vib (V=0) 7 0.140884D+01 0.148862 0.342768 Vib (V=0) 8 0.121439D+01 0.084360 0.194246 Vib (V=0) 9 0.112436D+01 0.050905 0.117212 Vib (V=0) 10 0.108524D+01 0.035524 0.081798 Vib (V=0) 11 0.108182D+01 0.034153 0.078641 Vib (V=0) 12 0.106828D+01 0.028685 0.066050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598868D+06 5.777331 13.302797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002919 0.000006100 0.000030844 2 6 0.000007812 -0.000000300 -0.000019783 3 6 -0.000001250 -0.000001290 -0.000000183 4 6 0.000000759 0.000001222 0.000000224 5 6 0.000003461 -0.000004225 -0.000011862 6 1 -0.000000211 -0.000000424 0.000000404 7 1 0.000000712 -0.000000198 0.000000604 8 1 0.000001240 0.000000687 -0.000000249 9 1 -0.000000383 0.000000405 0.000000221 10 1 0.000001121 0.000000192 -0.000000131 11 1 0.000000294 -0.000000224 -0.000000788 12 6 -0.000012124 -0.000008543 0.000009339 13 6 0.000007634 -0.000021121 0.000005002 14 6 -0.000010999 0.000022552 -0.000009021 15 8 -0.000001407 0.000003218 0.000001485 16 8 0.000005861 -0.000001962 -0.000003754 17 6 0.000000830 0.000001743 0.000002353 18 1 0.000001331 0.000001606 0.000001216 19 1 -0.000001342 0.000000913 0.000000156 20 1 -0.000003812 0.000001383 -0.000002649 21 1 -0.000002260 -0.000001668 -0.000003876 22 1 0.000000044 0.000000058 -0.000000046 23 1 -0.000000231 -0.000000125 0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030844 RMS 0.000006926 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021685 RMS 0.000002659 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 --- -0.08435 0.00081 0.00179 0.00258 0.00470 Eigenvalues --- 0.00581 0.00796 0.00983 0.01186 0.01369 Eigenvalues --- 0.01506 0.01663 0.01777 0.01996 0.02199 Eigenvalues --- 0.02323 0.02452 0.02733 0.02892 0.03112 Eigenvalues --- 0.03217 0.03635 0.03962 0.04536 0.04882 Eigenvalues --- 0.04992 0.05134 0.05362 0.05700 0.05834 Eigenvalues --- 0.06758 0.07134 0.08500 0.08809 0.08908 Eigenvalues --- 0.10236 0.10285 0.10417 0.11870 0.18145 Eigenvalues --- 0.20833 0.21579 0.22692 0.22986 0.23813 Eigenvalues --- 0.24110 0.25136 0.25485 0.26379 0.26433 Eigenvalues --- 0.26687 0.27545 0.28128 0.29162 0.29796 Eigenvalues --- 0.30487 0.32005 0.32831 0.34666 0.41886 Eigenvalues --- 0.48445 0.50717 0.57133 Eigenvectors required to have negative eigenvalues: R18 R3 R5 D81 R20 1 -0.56670 -0.49356 -0.18282 -0.16010 0.15291 R6 D93 R15 D83 R1 1 -0.15228 0.13943 0.13671 0.13653 0.13155 Angle between quadratic step and forces= 76.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027239 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62372 -0.00002 0.00000 -0.00012 -0.00012 2.62360 R2 2.85373 0.00000 0.00000 -0.00005 -0.00005 2.85367 R3 4.04614 0.00000 0.00000 0.00171 0.00171 4.04785 R4 2.05837 0.00000 0.00000 -0.00004 -0.00004 2.05833 R5 4.45800 0.00001 0.00000 0.00073 0.00073 4.45873 R6 2.66065 -0.00001 0.00000 -0.00002 -0.00002 2.66063 R7 2.05225 0.00000 0.00000 0.00002 0.00002 2.05227 R8 2.91501 0.00000 0.00000 0.00001 0.00001 2.91502 R9 2.10003 0.00000 0.00000 0.00001 0.00001 2.10003 R10 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R11 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 R12 2.10004 0.00000 0.00000 0.00000 0.00000 2.10003 R13 2.85361 0.00000 0.00000 0.00006 0.00006 2.85367 R14 2.05229 0.00000 0.00000 -0.00002 -0.00002 2.05227 R15 2.62353 -0.00001 0.00000 0.00007 0.00007 2.62360 R16 4.40163 0.00000 0.00000 -0.00010 -0.00010 4.40153 R17 4.40102 0.00000 0.00000 0.00052 0.00052 4.40153 R18 4.04961 0.00000 0.00000 -0.00176 -0.00176 4.04785 R19 2.05829 0.00000 0.00000 0.00004 0.00004 2.05833 R20 2.64443 -0.00002 0.00000 -0.00003 -0.00003 2.64440 R21 2.66710 0.00000 0.00000 0.00016 0.00016 2.66726 R22 2.02805 0.00000 0.00000 0.00007 0.00007 2.02812 R23 2.66741 0.00000 0.00000 -0.00015 -0.00015 2.66726 R24 2.02818 0.00000 0.00000 -0.00006 -0.00006 2.02812 R25 2.74595 0.00000 0.00000 -0.00006 -0.00006 2.74589 R26 2.74582 0.00000 0.00000 0.00007 0.00007 2.74589 R27 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R28 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.09437 0.00000 0.00000 0.00012 0.00012 2.09449 A2 1.70262 0.00000 0.00000 -0.00035 -0.00035 1.70227 A3 2.09646 0.00000 0.00000 0.00009 0.00009 2.09655 A4 2.16506 0.00000 0.00000 -0.00046 -0.00046 2.16459 A5 1.66260 0.00000 0.00000 -0.00031 -0.00031 1.66230 A6 2.01598 0.00000 0.00000 0.00004 0.00004 2.01603 A7 1.49366 0.00000 0.00000 -0.00018 -0.00018 1.49348 A8 1.71223 0.00000 0.00000 0.00004 0.00004 1.71227 A9 1.38990 0.00000 0.00000 0.00006 0.00006 1.38996 A10 2.06019 0.00000 0.00000 0.00006 0.00006 2.06025 A11 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A12 2.09700 0.00000 0.00000 -0.00004 -0.00004 2.09696 A13 1.96888 0.00000 0.00000 0.00001 0.00001 1.96889 A14 1.87873 0.00000 0.00000 0.00001 0.00001 1.87874 A15 1.93895 0.00000 0.00000 -0.00001 -0.00001 1.93894 A16 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A17 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A18 1.83857 0.00000 0.00000 -0.00001 -0.00001 1.83855 A19 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A20 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A21 1.96891 0.00000 0.00000 -0.00002 -0.00002 1.96889 A22 1.83854 0.00000 0.00000 0.00001 0.00001 1.83855 A23 1.93892 0.00000 0.00000 0.00003 0.00003 1.93894 A24 1.87876 0.00000 0.00000 -0.00002 -0.00002 1.87874 A25 2.09693 0.00000 0.00000 0.00004 0.00004 2.09696 A26 2.06029 0.00000 0.00000 -0.00004 -0.00004 2.06025 A27 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A28 1.69708 0.00000 0.00000 0.00013 0.00013 1.69721 A29 1.69734 0.00000 0.00000 -0.00013 -0.00013 1.69721 A30 2.09465 0.00000 0.00000 -0.00016 -0.00016 2.09450 A31 1.66197 0.00000 0.00000 0.00032 0.00032 1.66230 A32 2.01607 0.00000 0.00000 -0.00004 -0.00004 2.01603 A33 1.70188 0.00000 0.00000 0.00039 0.00039 1.70227 A34 2.09663 0.00000 0.00000 -0.00008 -0.00008 2.09655 A35 1.71232 0.00000 0.00000 -0.00004 -0.00004 1.71227 A36 1.88227 0.00000 0.00000 0.00028 0.00028 1.88255 A37 1.77889 0.00000 0.00000 -0.00002 -0.00002 1.77887 A38 1.53251 0.00000 0.00000 0.00064 0.00064 1.53314 A39 1.90629 0.00000 0.00000 -0.00009 -0.00009 1.90620 A40 2.29984 0.00000 0.00000 -0.00030 -0.00030 2.29954 A41 1.94746 0.00000 0.00000 -0.00013 -0.00013 1.94733 A42 1.88282 0.00000 0.00000 -0.00027 -0.00027 1.88255 A43 1.77896 0.00000 0.00000 -0.00010 -0.00010 1.77887 A44 1.90609 0.00000 0.00000 0.00010 0.00010 1.90620 A45 2.29931 0.00000 0.00000 0.00023 0.00023 2.29954 A46 1.94721 0.00000 0.00000 0.00012 0.00012 1.94733 A47 1.86979 0.00000 0.00000 -0.00001 -0.00001 1.86977 A48 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 A49 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A50 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A51 1.89735 0.00000 0.00000 0.00006 0.00006 1.89741 A52 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A53 1.89747 0.00000 0.00000 -0.00005 -0.00005 1.89741 A54 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A55 0.96190 0.00000 0.00000 -0.00009 -0.00009 0.96181 A56 1.77865 0.00000 0.00000 0.00023 0.00023 1.77888 A57 1.77929 0.00000 0.00000 -0.00041 -0.00041 1.77888 D1 0.61868 0.00000 0.00000 -0.00031 -0.00031 0.61837 D2 -2.71440 0.00000 0.00000 -0.00022 -0.00022 -2.71462 D3 -1.13649 0.00000 0.00000 0.00024 0.00024 -1.13626 D4 1.81362 0.00000 0.00000 0.00033 0.00033 1.81394 D5 -2.95101 0.00000 0.00000 0.00038 0.00038 -2.95063 D6 -0.00090 0.00000 0.00000 0.00047 0.00047 -0.00043 D7 -1.23876 0.00000 0.00000 0.00021 0.00021 -1.23855 D8 1.71135 0.00000 0.00000 0.00030 0.00030 1.71166 D9 -0.58891 0.00000 0.00000 0.00049 0.00049 -0.58842 D10 1.51509 0.00000 0.00000 0.00050 0.00050 1.51558 D11 -2.76357 0.00000 0.00000 0.00048 0.00048 -2.76309 D12 1.18893 0.00000 0.00000 -0.00008 -0.00008 1.18885 D13 -2.99026 0.00000 0.00000 -0.00007 -0.00007 -2.99033 D14 -0.98573 0.00000 0.00000 -0.00009 -0.00009 -0.98582 D15 2.96187 0.00000 0.00000 -0.00018 -0.00018 2.96169 D16 -1.21732 0.00000 0.00000 -0.00017 -0.00017 -1.21749 D17 0.78722 0.00000 0.00000 -0.00019 -0.00019 0.78703 D18 1.63016 0.00000 0.00000 -0.00014 -0.00014 1.63001 D19 -2.54903 0.00000 0.00000 -0.00014 -0.00014 -2.54917 D20 -0.54450 0.00000 0.00000 -0.00015 -0.00015 -0.54465 D21 0.99919 0.00000 0.00000 0.00014 0.00014 0.99933 D22 -1.00671 0.00000 0.00000 0.00017 0.00017 -1.00654 D23 -1.11693 0.00000 0.00000 0.00015 0.00015 -1.11678 D24 -3.12283 0.00000 0.00000 0.00018 0.00018 -3.12265 D25 3.12879 0.00000 0.00000 0.00016 0.00016 3.12894 D26 1.12289 0.00000 0.00000 0.00019 0.00019 1.12307 D27 2.44022 0.00000 0.00000 -0.00005 -0.00005 2.44017 D28 0.28346 0.00000 0.00000 0.00010 0.00010 0.28356 D29 -1.75770 0.00000 0.00000 0.00002 0.00002 -1.75768 D30 2.95147 0.00000 0.00000 0.00020 0.00020 2.95167 D31 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D32 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D33 -2.95186 0.00000 0.00000 0.00018 0.00018 -2.95167 D34 -2.18049 0.00000 0.00000 -0.00062 -0.00062 -2.18111 D35 2.08894 0.00000 0.00000 -0.00063 -0.00063 2.08831 D36 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D37 2.01440 0.00000 0.00000 -0.00063 -0.00063 2.01377 D38 0.00064 0.00000 0.00000 -0.00064 -0.00064 0.00000 D39 -2.08770 0.00000 0.00000 -0.00060 -0.00060 -2.08831 D40 0.00061 0.00000 0.00000 -0.00061 -0.00061 0.00000 D41 -2.01314 0.00000 0.00000 -0.00063 -0.00063 -2.01377 D42 2.18170 0.00000 0.00000 -0.00059 -0.00059 2.18111 D43 0.55537 0.00000 0.00000 0.00028 0.00028 0.55565 D44 -1.64268 0.00000 0.00000 0.00026 0.00026 -1.64241 D45 2.58477 0.00000 0.00000 0.00027 0.00027 2.58504 D46 1.64220 0.00000 0.00000 0.00021 0.00021 1.64241 D47 -2.58526 0.00000 0.00000 0.00022 0.00022 -2.58504 D48 -0.55586 0.00000 0.00000 0.00021 0.00021 -0.55565 D49 0.58787 0.00000 0.00000 0.00055 0.00055 0.58842 D50 -1.18878 0.00000 0.00000 -0.00007 -0.00007 -1.18885 D51 -2.96152 0.00000 0.00000 -0.00017 -0.00017 -2.96169 D52 2.76252 0.00000 0.00000 0.00056 0.00056 2.76308 D53 0.98587 0.00000 0.00000 -0.00005 -0.00005 0.98582 D54 -0.78687 0.00000 0.00000 -0.00016 -0.00016 -0.78703 D55 -1.51615 0.00000 0.00000 0.00057 0.00057 -1.51558 D56 2.99038 0.00000 0.00000 -0.00004 -0.00004 2.99033 D57 1.21764 0.00000 0.00000 -0.00015 -0.00015 1.21749 D58 -0.61799 0.00000 0.00000 -0.00038 -0.00038 -0.61837 D59 1.13606 0.00000 0.00000 0.00020 0.00020 1.13626 D60 2.95026 0.00000 0.00000 0.00037 0.00037 2.95063 D61 2.71493 0.00000 0.00000 -0.00031 -0.00031 2.71462 D62 -1.81421 0.00000 0.00000 0.00027 0.00027 -1.81394 D63 -0.00001 0.00000 0.00000 0.00044 0.00044 0.00043 D64 -0.39401 0.00000 0.00000 -0.00014 -0.00014 -0.39415 D65 0.44016 0.00000 0.00000 0.00032 0.00032 0.44048 D66 -0.44099 0.00000 0.00000 0.00051 0.00051 -0.44048 D67 1.11663 0.00000 0.00000 0.00015 0.00015 1.11678 D68 3.12251 0.00000 0.00000 0.00015 0.00015 3.12265 D69 -1.21290 0.00000 0.00000 0.00015 0.00015 -1.21276 D70 -0.99951 0.00000 0.00000 0.00017 0.00017 -0.99933 D71 1.00637 0.00000 0.00000 0.00017 0.00017 1.00654 D72 2.95414 0.00000 0.00000 0.00017 0.00017 2.95431 D73 -3.12911 0.00000 0.00000 0.00017 0.00017 -3.12894 D74 -1.12324 0.00000 0.00000 0.00016 0.00016 -1.12307 D75 0.82454 0.00000 0.00000 0.00016 0.00016 0.82470 D76 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D77 1.92042 0.00000 0.00000 -0.00040 -0.00040 1.92002 D78 -1.80821 0.00000 0.00000 0.00056 0.00056 -1.80765 D79 -1.91975 0.00000 0.00000 -0.00027 -0.00027 -1.92002 D80 0.00047 0.00000 0.00000 -0.00047 -0.00047 0.00000 D81 2.55503 0.00000 0.00000 0.00049 0.00049 2.55551 D82 1.80681 0.00000 0.00000 0.00084 0.00084 1.80765 D83 -2.55615 0.00000 0.00000 0.00064 0.00064 -2.55551 D84 -0.00159 0.00000 0.00000 0.00159 0.00159 0.00000 D85 -1.89202 0.00000 0.00000 0.00012 0.00012 -1.89190 D86 0.09611 0.00000 0.00000 0.00040 0.00040 0.09651 D87 2.77891 0.00000 0.00000 -0.00054 -0.00054 2.77837 D88 0.73441 0.00000 0.00000 -0.00020 -0.00020 0.73421 D89 -1.22293 0.00000 0.00000 -0.00109 -0.00109 -1.22402 D90 2.51389 0.00000 0.00000 0.00002 0.00002 2.51392 D91 1.89186 0.00000 0.00000 0.00004 0.00004 1.89190 D92 -0.09686 0.00000 0.00000 0.00035 0.00035 -0.09651 D93 -2.77794 0.00000 0.00000 -0.00044 -0.00044 -2.77837 D94 1.22482 0.00000 0.00000 -0.00080 -0.00080 1.22402 D95 -2.51409 0.00000 0.00000 0.00017 0.00017 -2.51392 D96 -0.15249 0.00000 0.00000 -0.00017 -0.00017 -0.15266 D97 -2.17535 0.00000 0.00000 -0.00016 -0.00016 -2.17551 D98 1.88916 0.00000 0.00000 -0.00020 -0.00020 1.88896 D99 0.15276 0.00000 0.00000 -0.00010 -0.00010 0.15266 D100 2.17562 0.00000 0.00000 -0.00011 -0.00011 2.17551 D101 -1.88881 0.00000 0.00000 -0.00015 -0.00015 -1.88896 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001138 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-2.133293D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5101 -DE/DX = 0.0 ! ! R3 R(1,14) 2.1411 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0892 -DE/DX = 0.0 ! ! R5 R(1,20) 2.3591 -DE/DX = 0.0 ! ! R6 R(2,5) 1.408 -DE/DX = 0.0 ! ! R7 R(2,10) 1.086 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5426 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1113 -DE/DX = 0.0 ! ! R10 R(3,7) 1.1057 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1057 -DE/DX = 0.0 ! ! R12 R(4,9) 1.1113 -DE/DX = 0.0 ! ! R13 R(4,12) 1.5101 -DE/DX = 0.0 ! ! R14 R(5,11) 1.086 -DE/DX = 0.0 ! ! R15 R(5,12) 1.3883 -DE/DX = 0.0 ! ! R16 R(7,20) 2.3292 -DE/DX = 0.0 ! ! R17 R(8,21) 2.3289 -DE/DX = 0.0 ! ! R18 R(12,13) 2.143 -DE/DX = 0.0 ! ! R19 R(12,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(13,14) 1.3994 -DE/DX = 0.0 ! ! R21 R(13,15) 1.4114 -DE/DX = 0.0 ! ! R22 R(13,21) 1.0732 -DE/DX = 0.0 ! ! R23 R(14,16) 1.4115 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0733 -DE/DX = 0.0 ! ! R25 R(15,17) 1.4531 -DE/DX = 0.0 ! ! R26 R(16,17) 1.453 -DE/DX = 0.0 ! ! R27 R(17,22) 1.0972 -DE/DX = 0.0 ! ! R28 R(17,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9988 -DE/DX = 0.0 ! ! A2 A(2,1,14) 97.5528 -DE/DX = 0.0 ! ! A3 A(2,1,19) 120.1185 -DE/DX = 0.0 ! ! A4 A(2,1,20) 124.0485 -DE/DX = 0.0 ! ! A5 A(3,1,14) 95.2602 -DE/DX = 0.0 ! ! A6 A(3,1,19) 115.5073 -DE/DX = 0.0 ! ! A7 A(3,1,20) 85.5804 -DE/DX = 0.0 ! ! A8 A(14,1,19) 98.1037 -DE/DX = 0.0 ! ! A9 A(19,1,20) 79.6356 -DE/DX = 0.0 ! ! A10 A(1,2,5) 118.0402 -DE/DX = 0.0 ! ! A11 A(1,2,10) 120.889 -DE/DX = 0.0 ! ! A12 A(5,2,10) 120.1492 -DE/DX = 0.0 ! ! A13 A(1,3,4) 112.8085 -DE/DX = 0.0 ! ! A14 A(1,3,6) 107.6434 -DE/DX = 0.0 ! ! A15 A(1,3,7) 111.0937 -DE/DX = 0.0 ! ! A16 A(4,3,6) 109.2088 -DE/DX = 0.0 ! ! A17 A(4,3,7) 110.416 -DE/DX = 0.0 ! ! A18 A(6,3,7) 105.342 -DE/DX = 0.0 ! ! A19 A(3,4,8) 110.4158 -DE/DX = 0.0 ! ! A20 A(3,4,9) 109.2084 -DE/DX = 0.0 ! ! A21 A(3,4,12) 112.8105 -DE/DX = 0.0 ! ! A22 A(8,4,9) 105.3409 -DE/DX = 0.0 ! ! A23 A(8,4,12) 111.0917 -DE/DX = 0.0 ! ! A24 A(9,4,12) 107.6451 -DE/DX = 0.0 ! ! A25 A(2,5,11) 120.145 -DE/DX = 0.0 ! ! A26 A(2,5,12) 118.0459 -DE/DX = 0.0 ! ! A27 A(11,5,12) 120.8891 -DE/DX = 0.0 ! ! A28 A(3,7,20) 97.2354 -DE/DX = 0.0 ! ! A29 A(4,8,21) 97.2502 -DE/DX = 0.0 ! ! A30 A(4,12,5) 120.0147 -DE/DX = 0.0 ! ! A31 A(4,12,13) 95.2241 -DE/DX = 0.0 ! ! A32 A(4,12,18) 115.5121 -DE/DX = 0.0 ! ! A33 A(5,12,13) 97.5108 -DE/DX = 0.0 ! ! A34 A(5,12,18) 120.1281 -DE/DX = 0.0 ! ! A35 A(13,12,18) 98.1087 -DE/DX = 0.0 ! ! A36 A(12,13,14) 107.8459 -DE/DX = 0.0 ! ! A37 A(12,13,15) 101.9227 -DE/DX = 0.0 ! ! A38 A(12,13,21) 87.8061 -DE/DX = 0.0 ! ! A39 A(14,13,15) 109.2223 -DE/DX = 0.0 ! ! A40 A(14,13,21) 131.7709 -DE/DX = 0.0 ! ! A41 A(15,13,21) 111.5811 -DE/DX = 0.0 ! ! A42 A(1,14,13) 107.8776 -DE/DX = 0.0 ! ! A43 A(1,14,16) 101.9271 -DE/DX = 0.0 ! ! A44 A(13,14,16) 109.2111 -DE/DX = 0.0 ! ! A45 A(13,14,20) 131.7407 -DE/DX = 0.0 ! ! A46 A(16,14,20) 111.5668 -DE/DX = 0.0 ! ! A47 A(13,15,17) 107.1309 -DE/DX = 0.0 ! ! A48 A(14,16,17) 107.1305 -DE/DX = 0.0 ! ! A49 A(15,17,16) 106.4977 -DE/DX = 0.0 ! ! A50 A(15,17,22) 108.0662 -DE/DX = 0.0 ! ! A51 A(15,17,23) 108.7101 -DE/DX = 0.0 ! ! A52 A(16,17,22) 108.0669 -DE/DX = 0.0 ! ! A53 A(16,17,23) 108.7168 -DE/DX = 0.0 ! ! A54 A(22,17,23) 116.3556 -DE/DX = 0.0 ! ! A55 A(1,20,7) 55.1128 -DE/DX = 0.0 ! ! A56 A(7,20,14) 101.909 -DE/DX = 0.0 ! ! A57 A(8,21,13) 101.9457 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 35.4477 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) -155.5235 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -65.1163 -DE/DX = 0.0 ! ! D4 D(14,1,2,10) 103.9125 -DE/DX = 0.0 ! ! D5 D(19,1,2,5) -169.0802 -DE/DX = 0.0 ! ! D6 D(19,1,2,10) -0.0514 -DE/DX = 0.0 ! ! D7 D(20,1,2,5) -70.9756 -DE/DX = 0.0 ! ! D8 D(20,1,2,10) 98.0533 -DE/DX = 0.0 ! ! D9 D(2,1,3,4) -33.7422 -DE/DX = 0.0 ! ! D10 D(2,1,3,6) 86.808 -DE/DX = 0.0 ! ! D11 D(2,1,3,7) -158.3406 -DE/DX = 0.0 ! ! D12 D(14,1,3,4) 68.1205 -DE/DX = 0.0 ! ! D13 D(14,1,3,6) -171.3294 -DE/DX = 0.0 ! ! D14 D(14,1,3,7) -56.478 -DE/DX = 0.0 ! ! D15 D(19,1,3,4) 169.7028 -DE/DX = 0.0 ! ! D16 D(19,1,3,6) -69.747 -DE/DX = 0.0 ! ! D17 D(19,1,3,7) 45.1044 -DE/DX = 0.0 ! ! D18 D(20,1,3,4) 93.4011 -DE/DX = 0.0 ! ! D19 D(20,1,3,6) -146.0487 -DE/DX = 0.0 ! ! D20 D(20,1,3,7) -31.1973 -DE/DX = 0.0 ! ! D21 D(2,1,14,13) 57.2496 -DE/DX = 0.0 ! ! D22 D(2,1,14,16) -57.6801 -DE/DX = 0.0 ! ! D23 D(3,1,14,13) -63.9953 -DE/DX = 0.0 ! ! D24 D(3,1,14,16) -178.925 -DE/DX = 0.0 ! ! D25 D(19,1,14,13) 179.2663 -DE/DX = 0.0 ! ! D26 D(19,1,14,16) 64.3366 -DE/DX = 0.0 ! ! D27 D(2,1,20,7) 139.8142 -DE/DX = 0.0 ! ! D28 D(3,1,20,7) 16.2408 -DE/DX = 0.0 ! ! D29 D(19,1,20,7) -100.7089 -DE/DX = 0.0 ! ! D30 D(1,2,5,11) 169.1067 -DE/DX = 0.0 ! ! D31 D(1,2,5,12) -0.0159 -DE/DX = 0.0 ! ! D32 D(10,2,5,11) -0.0063 -DE/DX = 0.0 ! ! D33 D(10,2,5,12) -169.129 -DE/DX = 0.0 ! ! D34 D(1,3,4,8) -124.933 -DE/DX = 0.0 ! ! D35 D(1,3,4,9) 119.6873 -DE/DX = 0.0 ! ! D36 D(1,3,4,12) 0.0339 -DE/DX = 0.0 ! ! D37 D(6,3,4,8) 115.4166 -DE/DX = 0.0 ! ! D38 D(6,3,4,9) 0.0369 -DE/DX = 0.0 ! ! D39 D(6,3,4,12) -119.6166 -DE/DX = 0.0 ! ! D40 D(7,3,4,8) 0.0352 -DE/DX = 0.0 ! ! D41 D(7,3,4,9) -115.3445 -DE/DX = 0.0 ! ! D42 D(7,3,4,12) 125.002 -DE/DX = 0.0 ! ! D43 D(1,3,7,20) 31.8204 -DE/DX = 0.0 ! ! D44 D(4,3,7,20) -94.1184 -DE/DX = 0.0 ! ! D45 D(6,3,7,20) 148.0964 -DE/DX = 0.0 ! ! D46 D(3,4,8,21) 94.0914 -DE/DX = 0.0 ! ! D47 D(9,4,8,21) -148.1247 -DE/DX = 0.0 ! ! D48 D(12,4,8,21) -31.8484 -DE/DX = 0.0 ! ! D49 D(3,4,12,5) 33.6827 -DE/DX = 0.0 ! ! D50 D(3,4,12,13) -68.112 -DE/DX = 0.0 ! ! D51 D(3,4,12,18) -169.6826 -DE/DX = 0.0 ! ! D52 D(8,4,12,5) 158.2808 -DE/DX = 0.0 ! ! D53 D(8,4,12,13) 56.4861 -DE/DX = 0.0 ! ! D54 D(8,4,12,18) -45.0845 -DE/DX = 0.0 ! ! D55 D(9,4,12,5) -86.8693 -DE/DX = 0.0 ! ! D56 D(9,4,12,13) 171.336 -DE/DX = 0.0 ! ! D57 D(9,4,12,18) 69.7654 -DE/DX = 0.0 ! ! D58 D(2,5,12,4) -35.4082 -DE/DX = 0.0 ! ! D59 D(2,5,12,13) 65.0913 -DE/DX = 0.0 ! ! D60 D(2,5,12,18) 169.0374 -DE/DX = 0.0 ! ! D61 D(11,5,12,4) 155.5538 -DE/DX = 0.0 ! ! D62 D(11,5,12,13) -103.9467 -DE/DX = 0.0 ! ! D63 D(11,5,12,18) -0.0007 -DE/DX = 0.0 ! ! D64 D(3,7,20,1) -22.5752 -DE/DX = 0.0 ! ! D65 D(3,7,20,14) 25.2195 -DE/DX = 0.0 ! ! D66 D(4,8,21,13) -25.2667 -DE/DX = 0.0 ! ! D67 D(4,12,13,14) 63.9783 -DE/DX = 0.0 ! ! D68 D(4,12,13,15) 178.9064 -DE/DX = 0.0 ! ! D69 D(4,12,13,21) -69.4942 -DE/DX = 0.0 ! ! D70 D(5,12,13,14) -57.2675 -DE/DX = 0.0 ! ! D71 D(5,12,13,15) 57.6606 -DE/DX = 0.0 ! ! D72 D(5,12,13,21) 169.26 -DE/DX = 0.0 ! ! D73 D(18,12,13,14) -179.2849 -DE/DX = 0.0 ! ! D74 D(18,12,13,15) -64.3568 -DE/DX = 0.0 ! ! D75 D(18,12,13,21) 47.2426 -DE/DX = 0.0 ! ! D76 D(12,13,14,1) 0.0114 -DE/DX = 0.0 ! ! D77 D(12,13,14,16) 110.0319 -DE/DX = 0.0 ! ! D78 D(12,13,14,20) -103.6025 -DE/DX = 0.0 ! ! D79 D(15,13,14,1) -109.9937 -DE/DX = 0.0 ! ! D80 D(15,13,14,16) 0.0268 -DE/DX = 0.0 ! ! D81 D(15,13,14,20) 146.3923 -DE/DX = 0.0 ! ! D82 D(21,13,14,1) 103.5228 -DE/DX = 0.0 ! ! D83 D(21,13,14,16) -146.4567 -DE/DX = 0.0 ! ! D84 D(21,13,14,20) -0.0912 -DE/DX = 0.0 ! ! D85 D(12,13,15,17) -108.4049 -DE/DX = 0.0 ! ! D86 D(14,13,15,17) 5.5068 -DE/DX = 0.0 ! ! D87 D(21,13,15,17) 159.2198 -DE/DX = 0.0 ! ! D88 D(12,13,21,8) 42.0785 -DE/DX = 0.0 ! ! D89 D(14,13,21,8) -70.0687 -DE/DX = 0.0 ! ! D90 D(15,13,21,8) 144.0354 -DE/DX = 0.0 ! ! D91 D(1,14,16,17) 108.3957 -DE/DX = 0.0 ! ! D92 D(13,14,16,17) -5.5495 -DE/DX = 0.0 ! ! D93 D(20,14,16,17) -159.164 -DE/DX = 0.0 ! ! D94 D(13,14,20,7) 70.1769 -DE/DX = 0.0 ! ! D95 D(16,14,20,7) -144.0466 -DE/DX = 0.0 ! ! D96 D(13,15,17,16) -8.7368 -DE/DX = 0.0 ! ! D97 D(13,15,17,22) -124.6384 -DE/DX = 0.0 ! ! D98 D(13,15,17,23) 108.2411 -DE/DX = 0.0 ! ! D99 D(14,16,17,15) 8.7527 -DE/DX = 0.0 ! ! D100 D(14,16,17,22) 124.6537 -DE/DX = 0.0 ! ! 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OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 21:46:07 2017.