Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3976. 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 24-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\tk1414\Year 3\Comp labs\tk1414ex2exotsmos.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-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=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.41584 0.50495 0. C -1.31714 1.20552 -1.35539 C -1.31736 -0.19536 -1.35537 H 0.27281 0.50498 1.08821 H -1.57762 1.92185 -2.11118 H -1.57692 -0.91132 -2.11187 H 1.45782 0.50492 -0.34685 O -0.24818 -0.65999 -0.55791 O -0.24806 1.67003 -0.55789 C -3.96903 -0.19745 -1.06218 C -3.96873 1.20888 -1.06121 C -3.03932 1.85981 -0.25717 C -2.64823 1.27453 1.07578 C -2.64898 -0.26643 1.07486 C -3.03963 -0.84972 -0.25915 H -4.56392 -0.74199 -1.78849 H -4.56342 1.75465 -1.78678 H -2.87962 2.93366 -0.34947 H -1.65662 1.66382 1.38258 H -1.65795 -0.65696 1.38196 H -2.88049 -1.92355 -0.3527 H -3.36827 -0.63832 1.83427 H -3.36656 1.64615 1.83624 Add virtual bond connecting atoms C12 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H19 and H4 Dist= 4.29D+00. Add virtual bond connecting atoms H20 and H4 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4523 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4123 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.1448 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.1438 calculate D2E/DX2 analytically ! ! R12 R(4,19) 2.2699 calculate D2E/DX2 analytically ! ! R13 R(4,20) 2.2725 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4063 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3907 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3907 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0853 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5074 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.541 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.1086 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5075 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.1086 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.1101 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.8991 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7422 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7389 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.2072 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.2049 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6721 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.8608 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2081 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 107.7543 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.2095 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 87.8279 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 102.6116 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.8363 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.1994 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 107.7797 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.1941 calculate D2E/DX2 analytically ! ! A17 A(6,3,15) 87.8522 calculate D2E/DX2 analytically ! ! A18 A(8,3,15) 102.6511 calculate D2E/DX2 analytically ! ! A19 A(1,4,19) 103.8489 calculate D2E/DX2 analytically ! ! A20 A(1,4,20) 103.8195 calculate D2E/DX2 analytically ! ! A21 A(19,4,20) 61.4502 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.4046 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.4022 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 117.9353 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 120.1532 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 121.1574 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 117.9445 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 120.1508 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 121.1525 calculate D2E/DX2 analytically ! ! A30 A(2,12,11) 95.6122 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 97.239 calculate D2E/DX2 analytically ! ! A32 A(2,12,18) 98.0248 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.192 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 120.6832 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 114.8062 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.8068 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 109.904 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 107.9317 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 110.5951 calculate D2E/DX2 analytically ! ! A40 A(14,13,23) 109.5628 calculate D2E/DX2 analytically ! ! A41 A(19,13,23) 105.7629 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.8044 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 110.5897 calculate D2E/DX2 analytically ! ! A44 A(13,14,22) 109.5666 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 109.9074 calculate D2E/DX2 analytically ! ! A46 A(15,14,22) 107.9292 calculate D2E/DX2 analytically ! ! A47 A(20,14,22) 105.7665 calculate D2E/DX2 analytically ! ! A48 A(3,15,10) 95.6505 calculate D2E/DX2 analytically ! ! A49 A(3,15,14) 97.2507 calculate D2E/DX2 analytically ! ! A50 A(3,15,21) 98.0238 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.1779 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 120.6816 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 114.8014 calculate D2E/DX2 analytically ! ! A54 A(4,19,13) 123.0354 calculate D2E/DX2 analytically ! ! A55 A(4,20,14) 122.9289 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,19) 148.2782 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,20) -148.2259 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,19) -89.6122 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,20) -26.1163 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,19) 26.1744 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,20) 89.6703 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 113.8258 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -119.5073 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -3.2872 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -113.8327 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 119.5042 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 3.2825 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0939 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 145.7395 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,15) -103.454 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -145.6534 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) -0.0078 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,15) 110.7987 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,6) 103.5944 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,8) -110.7599 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,15) 0.0465 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -2.0701 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -155.3491 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,1) 112.0622 calculate D2E/DX2 analytically ! ! D25 D(3,2,12,11) -58.3045 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,13) 63.1528 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,18) 179.5769 calculate D2E/DX2 analytically ! ! D28 D(5,2,12,11) 75.2508 calculate D2E/DX2 analytically ! ! D29 D(5,2,12,13) -163.2919 calculate D2E/DX2 analytically ! ! D30 D(5,2,12,18) -46.8678 calculate D2E/DX2 analytically ! ! D31 D(9,2,12,11) -173.4952 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,13) -52.0379 calculate D2E/DX2 analytically ! ! D33 D(9,2,12,18) 64.3863 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 2.0825 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 155.2784 calculate D2E/DX2 analytically ! ! D36 D(15,3,8,1) -112.0942 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,10) 58.2253 calculate D2E/DX2 analytically ! ! D38 D(2,3,15,14) -63.2278 calculate D2E/DX2 analytically ! ! D39 D(2,3,15,21) -179.6493 calculate D2E/DX2 analytically ! ! D40 D(6,3,15,10) -75.3199 calculate D2E/DX2 analytically ! ! D41 D(6,3,15,14) 163.227 calculate D2E/DX2 analytically ! ! D42 D(6,3,15,21) 46.8055 calculate D2E/DX2 analytically ! ! D43 D(8,3,15,10) 173.4345 calculate D2E/DX2 analytically ! ! D44 D(8,3,15,14) 51.9814 calculate D2E/DX2 analytically ! ! D45 D(8,3,15,21) -64.44 calculate D2E/DX2 analytically ! ! D46 D(1,4,19,13) 69.2537 calculate D2E/DX2 analytically ! ! D47 D(20,4,19,13) -29.138 calculate D2E/DX2 analytically ! ! D48 D(1,4,20,14) -69.3075 calculate D2E/DX2 analytically ! ! D49 D(19,4,20,14) 29.1332 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -0.0115 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 170.1692 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) -170.1801 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) 0.0006 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,3) -66.4577 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) 35.3277 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) -169.2724 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,3) 103.6072 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) -154.6075 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) 0.7924 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,2) 66.4636 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) -35.2876 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) 169.2558 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,2) -103.6138 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) 154.6351 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) -0.8216 calculate D2E/DX2 analytically ! ! D66 D(2,12,13,14) -67.2374 calculate D2E/DX2 analytically ! ! D67 D(2,12,13,19) 56.6865 calculate D2E/DX2 analytically ! ! D68 D(2,12,13,23) 171.5739 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 33.5961 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 157.5201 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,23) -87.5926 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) -169.5788 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -45.6549 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,23) 69.2325 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 0.0446 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 123.5853 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,22) -120.2106 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -123.4976 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) 0.0431 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,22) 116.2473 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,15) 120.3018 calculate D2E/DX2 analytically ! ! D82 D(23,13,14,20) -116.1575 calculate D2E/DX2 analytically ! ! D83 D(23,13,14,22) 0.0466 calculate D2E/DX2 analytically ! ! D84 D(12,13,19,4) -98.6454 calculate D2E/DX2 analytically ! ! D85 D(14,13,19,4) 26.5563 calculate D2E/DX2 analytically ! ! D86 D(23,13,19,4) 145.0949 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,3) 67.209 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) -33.6737 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) 169.5539 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,3) -56.7087 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -157.5914 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 45.6362 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,3) -171.6007 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,10) 87.5166 calculate D2E/DX2 analytically ! ! D95 D(22,14,15,21) -69.2557 calculate D2E/DX2 analytically ! ! D96 D(13,14,20,4) -26.5593 calculate D2E/DX2 analytically ! ! D97 D(15,14,20,4) 98.6379 calculate D2E/DX2 analytically ! ! D98 D(22,14,20,4) -145.1017 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 0.415842 0.504950 0.000000 2 6 0 -1.317144 1.205515 -1.355389 3 6 0 -1.317355 -0.195358 -1.355365 4 1 0 0.272815 0.504981 1.088210 5 1 0 -1.577620 1.921850 -2.111178 6 1 0 -1.576916 -0.911322 -2.111869 7 1 0 1.457819 0.504917 -0.346851 8 8 0 -0.248180 -0.659994 -0.557906 9 8 0 -0.248057 1.670029 -0.557890 10 6 0 -3.969027 -0.197448 -1.062185 11 6 0 -3.968728 1.208875 -1.061205 12 6 0 -3.039316 1.859813 -0.257169 13 6 0 -2.648227 1.274528 1.075775 14 6 0 -2.648980 -0.266434 1.074863 15 6 0 -3.039625 -0.849723 -0.259152 16 1 0 -4.563916 -0.741993 -1.788493 17 1 0 -4.563417 1.754654 -1.786777 18 1 0 -2.879622 2.933659 -0.349466 19 1 0 -1.656618 1.663821 1.382579 20 1 0 -1.657947 -0.656961 1.381963 21 1 0 -2.880490 -1.923551 -0.352701 22 1 0 -3.368271 -0.638317 1.834274 23 1 0 -3.366559 1.646146 1.836235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308920 0.000000 3 C 2.308986 1.400873 0.000000 4 H 1.097569 2.998315 2.998362 0.000000 5 H 3.230877 1.073406 2.263087 3.958246 0.000000 6 H 3.230619 2.262906 1.073441 3.958273 2.833172 7 H 1.098190 3.034536 3.034646 1.861084 3.786085 8 O 1.452336 2.293205 1.412431 2.082859 3.293324 9 O 1.452382 1.412347 2.293258 2.082856 2.060062 10 C 4.566035 3.014425 2.667831 4.807372 3.363129 11 C 4.565755 2.667856 3.014661 4.806885 2.707060 12 C 3.720202 2.144777 2.897397 3.823065 2.361727 13 C 3.337373 2.772563 3.137232 3.020736 3.423725 14 C 3.338188 3.137921 2.772054 3.021944 4.010892 15 C 3.720558 2.897012 2.143849 3.823986 3.639928 16 H 5.436135 3.810760 3.320628 5.764055 4.014741 17 H 5.435748 3.320533 3.811244 5.763365 3.008018 18 H 4.108630 2.537656 3.639129 4.231223 2.413006 19 H 2.747653 2.796740 3.326858 2.269862 3.504163 20 H 2.749629 3.328372 2.796792 2.272497 4.342667 21 H 4.109479 3.638748 2.536805 4.232886 4.424570 22 H 4.357882 4.216727 3.817888 3.888605 5.032641 23 H 4.356678 3.818471 4.216241 3.886752 4.342624 6 7 8 9 10 6 H 0.000000 7 H 3.785583 0.000000 8 O 2.059977 2.076534 0.000000 9 O 3.293037 2.076544 2.330023 0.000000 10 C 2.708071 5.518666 3.783246 4.193734 0.000000 11 C 3.364505 5.518448 4.193860 3.782774 1.406323 12 C 3.641115 4.697660 3.772308 2.813819 2.396818 13 C 4.010826 4.413137 3.488770 2.930204 2.912404 14 C 3.423516 4.413848 2.929960 3.490015 2.512819 15 C 2.361329 4.697845 2.813790 3.772432 1.390724 16 H 3.009221 6.316202 4.488501 5.094985 1.085332 17 H 4.016504 6.315894 5.095284 4.487723 2.165418 18 H 4.425719 4.971136 4.458955 2.926659 3.390959 19 H 4.341530 3.746159 3.339056 2.397812 3.845573 20 H 3.504016 3.747900 2.398029 3.341512 3.395011 21 H 2.412174 4.971762 2.927070 4.459330 2.160489 22 H 4.342295 5.418066 3.931662 4.559237 2.990777 23 H 5.032990 5.416908 4.557903 3.931598 3.487498 11 12 13 14 15 11 C 0.000000 12 C 1.390684 0.000000 13 C 2.512910 1.507398 0.000000 14 C 2.912226 2.539212 1.540962 0.000000 15 C 2.396737 2.709537 2.539225 1.507457 0.000000 16 H 2.165429 3.382123 3.992525 3.477347 2.161933 17 H 1.085350 2.161861 3.477453 3.992349 3.382064 18 H 2.160464 1.089572 2.199448 3.510342 3.787841 19 H 3.394836 2.153843 1.108587 2.192112 3.305434 20 H 3.845793 3.305917 2.192044 1.108588 2.153938 21 H 3.390919 3.787901 3.510299 2.199448 1.089579 22 H 3.486612 3.274599 2.180083 1.110127 2.129585 23 H 2.991483 2.129573 1.110135 2.180039 3.275194 16 17 18 19 20 16 H 0.000000 17 H 2.496648 0.000000 18 H 4.291627 2.508203 0.000000 19 H 4.929099 4.301459 2.471479 0.000000 20 H 4.301590 4.929357 4.169279 2.320782 0.000000 21 H 2.508286 4.291621 4.857211 4.168728 2.471421 22 H 3.816380 4.501855 4.215034 2.904070 1.769220 23 H 4.502835 3.817127 2.583038 1.769185 2.903450 21 22 23 21 H 0.000000 22 H 2.583141 0.000000 23 H 4.215500 2.284464 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361281 -0.000007 0.359139 2 6 0 0.628295 0.700558 -0.996250 3 6 0 0.628084 -0.700315 -0.996226 4 1 0 2.218254 0.000024 1.447349 5 1 0 0.367819 1.416893 -1.752039 6 1 0 0.368523 -1.416279 -1.752730 7 1 0 3.403258 -0.000040 0.012288 8 8 0 1.697259 -1.164951 -0.198767 9 8 0 1.697382 1.165072 -0.198751 10 6 0 -2.023588 -0.702405 -0.703046 11 6 0 -2.023289 0.703918 -0.702066 12 6 0 -1.093877 1.354856 0.101970 13 6 0 -0.702788 0.769571 1.434914 14 6 0 -0.703541 -0.771391 1.434002 15 6 0 -1.094186 -1.354680 0.099987 16 1 0 -2.618477 -1.246950 -1.429354 17 1 0 -2.617978 1.249697 -1.427638 18 1 0 -0.934183 2.428702 0.009673 19 1 0 0.288821 1.158864 1.741718 20 1 0 0.287492 -1.161918 1.741102 21 1 0 -0.935051 -2.428508 0.006438 22 1 0 -1.422832 -1.143274 2.193413 23 1 0 -1.421120 1.141189 2.195374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000461 1.0978304 1.0232205 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.462174412788 -0.000012632208 0.678674491911 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.187305317548 1.323862952581 -1.882639521615 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.186906911504 -1.323403364422 -1.882594168187 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 4.191892553172 0.000045916001 2.735093366979 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 0.695076846572 2.677539861334 -3.310873745862 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.696407873426 -2.676379305862 -3.312179546620 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 6.431225579561 -0.000074750563 0.023221092994 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 3.207354957815 -2.201437906962 -0.375615055983 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 3.207586851622 2.201667446391 -0.375584820365 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -3.824026962251 -1.327353509437 -1.328564260548 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -3.823462261575 1.330211815011 -1.326712328938 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -2.067128268518 2.560306580897 0.192695512043 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 -1.328077028660 1.454278312269 2.711594622516 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 -1.329499633651 -1.457717849090 2.709871192283 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 -2.067711563023 -2.559974406369 0.188948185121 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 -4.948204124929 -2.356394564979 -2.701087468672 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 -4.947261732891 2.361584515628 -2.697844698628 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -1.765350593480 4.589581466974 0.018279459156 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 0.545792321604 2.189935698598 3.291370158990 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 0.543281415929 -2.195706695842 3.290206087692 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 -1.766989744844 -4.589215203142 0.012166195116 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -2.688762546914 -2.160475040040 4.144950004584 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -2.685527867673 2.156534391069 4.148655757530 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 383.3666775886 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) = -0.543298560251E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.25D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94381 -0.87093 -0.80575 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59964 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50338 -0.50087 Alpha occ. eigenvalues -- -0.49233 -0.48980 -0.47425 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39271 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01159 0.01458 0.05899 0.07901 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16612 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19412 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20875 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94749 1 1 C 1S 0.33187 -0.11909 0.00015 -0.34960 0.29620 2 1PX -0.15155 0.02325 -0.00005 -0.02437 0.03454 3 1PY 0.00004 -0.00006 -0.25060 0.00000 -0.00022 4 1PZ -0.11793 0.04122 -0.00004 -0.04427 0.00185 5 2 C 1S 0.29185 0.07901 -0.15743 0.36393 -0.22033 6 1PX 0.13049 -0.09781 -0.11552 -0.00272 -0.01725 7 1PY -0.07005 -0.01767 -0.11107 -0.07828 0.04189 8 1PZ 0.10481 -0.00694 -0.08467 -0.04910 0.00418 9 3 C 1S 0.29178 0.07915 0.15750 0.36397 -0.22086 10 1PX 0.13045 -0.09776 0.11559 -0.00269 -0.01697 11 1PY 0.07007 0.01759 -0.11101 0.07826 -0.04151 12 1PZ 0.10474 -0.00687 0.08465 -0.04913 0.00418 13 4 H 1S 0.10829 -0.02762 0.00004 -0.18248 0.12003 14 5 H 1S 0.07242 0.05046 -0.06544 0.16178 -0.08317 15 6 H 1S 0.07243 0.05048 0.06545 0.16183 -0.08365 16 7 H 1S 0.10119 -0.04738 0.00005 -0.15742 0.14580 17 8 O 1S 0.47119 -0.14675 0.62434 -0.04707 0.05229 18 1PX -0.05739 -0.03531 -0.05465 -0.16517 0.14888 19 1PY 0.21078 -0.05205 0.08865 -0.04778 0.05381 20 1PZ -0.03217 -0.00509 -0.03461 -0.15668 0.10301 21 9 O 1S 0.47141 -0.14709 -0.62415 -0.04706 0.05170 22 1PX -0.05745 -0.03525 0.05471 -0.16515 0.14851 23 1PY -0.21081 0.05209 0.08850 0.04780 -0.05367 24 1PZ -0.03221 -0.00505 0.03465 -0.15668 0.10285 25 10 C 1S 0.05037 0.35474 0.01490 0.14099 0.38393 26 1PX 0.02396 0.08930 0.00889 0.01445 -0.01194 27 1PY 0.00885 0.06364 -0.01135 0.03191 0.09558 28 1PZ 0.01354 0.07426 0.00398 -0.03788 -0.02318 29 11 C 1S 0.05038 0.35474 -0.01513 0.14080 0.38537 30 1PX 0.02396 0.08925 -0.00894 0.01435 -0.01152 31 1PY -0.00887 -0.06378 -0.01130 -0.03201 -0.09452 32 1PZ 0.01353 0.07417 -0.00403 -0.03799 -0.02293 33 12 C 1S 0.07571 0.34940 -0.04567 -0.01439 0.04510 34 1PX 0.01825 -0.03888 -0.01515 -0.02026 -0.12750 35 1PY -0.02593 -0.10882 -0.00247 0.00176 -0.03196 36 1PZ 0.00109 0.00643 0.00277 -0.13299 -0.13716 37 13 C 1S 0.08111 0.32367 -0.02507 -0.30806 -0.28299 38 1PX 0.01142 -0.03526 -0.00480 -0.00648 -0.03097 39 1PY -0.01306 -0.04993 -0.01502 0.05619 0.05056 40 1PZ -0.02368 -0.07934 0.01048 -0.03805 -0.04084 41 14 C 1S 0.08107 0.32371 0.02495 -0.30774 -0.28435 42 1PX 0.01142 -0.03518 0.00483 -0.00654 -0.03088 43 1PY 0.01310 0.05004 -0.01502 -0.05632 -0.04968 44 1PZ -0.02365 -0.07931 -0.01047 -0.03820 -0.04043 45 15 C 1S 0.07569 0.34948 0.04550 -0.01387 0.04237 46 1PX 0.01826 -0.03886 0.01520 -0.02019 -0.12730 47 1PY 0.02593 0.10880 -0.00253 -0.00158 0.03230 48 1PZ 0.00113 0.00659 -0.00275 -0.13298 -0.13708 49 16 H 1S 0.01265 0.10625 0.00629 0.06577 0.16419 50 17 H 1S 0.01265 0.10626 -0.00637 0.06569 0.16486 51 18 H 1S 0.02720 0.11185 -0.02574 -0.00002 0.00009 52 19 H 1S 0.04722 0.11255 -0.02052 -0.14386 -0.13395 53 20 H 1S 0.04715 0.11258 0.02049 -0.14368 -0.13461 54 21 H 1S 0.02719 0.11189 0.02569 0.00023 -0.00122 55 22 H 1S 0.02515 0.12584 0.00895 -0.14061 -0.12442 56 23 H 1S 0.02516 0.12581 -0.00900 -0.14076 -0.12381 6 7 8 9 10 O O O O O Eigenvalues -- -0.94381 -0.87093 -0.80575 -0.78358 -0.76468 1 1 C 1S 0.00111 0.43114 0.00012 -0.00013 0.04223 2 1PX 0.00014 0.09796 0.00003 -0.00008 0.02502 3 1PY 0.06685 0.00008 -0.27616 -0.10147 -0.00019 4 1PZ 0.00001 0.08087 0.00000 0.00004 0.01774 5 2 C 1S -0.08336 0.26142 0.33704 0.09352 -0.04184 6 1PX 0.05050 -0.11502 0.02719 0.02453 -0.06278 7 1PY -0.05885 -0.21539 0.22897 0.06339 0.08157 8 1PZ -0.00117 -0.11222 -0.03619 0.00897 0.03026 9 3 C 1S 0.08170 0.26148 -0.33689 -0.09357 -0.04211 10 1PX -0.05067 -0.11496 -0.02727 -0.02451 -0.06294 11 1PY -0.05920 0.21536 0.22903 0.06336 -0.08137 12 1PZ 0.00122 -0.11226 0.03617 -0.00894 0.03024 13 4 H 1S 0.00045 0.23109 0.00004 0.00000 0.02119 14 5 H 1S -0.07218 0.10565 0.25185 0.05400 0.01562 15 6 H 1S 0.07152 0.10572 -0.25177 -0.05404 0.01541 16 7 H 1S 0.00055 0.23010 0.00007 -0.00011 0.03095 17 8 O 1S -0.09077 -0.37420 0.10968 0.04685 0.03749 18 1PX -0.05457 0.09070 0.28287 0.11633 0.01538 19 1PY -0.02207 0.16762 0.06256 0.02354 -0.03602 20 1PZ -0.02359 0.07005 0.24510 0.06973 0.03451 21 9 O 1S 0.09116 -0.37406 -0.10988 -0.04675 0.03738 22 1PX 0.05568 0.09074 -0.28284 -0.11643 0.01500 23 1PY -0.02246 -0.16768 0.06251 0.02364 0.03611 24 1PZ 0.02438 0.07013 -0.24510 -0.06974 0.03422 25 10 C 1S 0.23874 -0.07763 -0.00970 0.29753 -0.19329 26 1PX 0.07868 0.02543 -0.00875 0.01652 0.17507 27 1PY -0.16921 -0.01741 0.00566 -0.19914 -0.22365 28 1PZ 0.06374 -0.01099 0.02735 -0.01148 0.15023 29 11 C 1S -0.23664 -0.07769 0.00975 -0.29733 -0.19339 30 1PX -0.07881 0.02543 0.00867 -0.01666 0.17516 31 1PY -0.16964 0.01738 0.00555 -0.19933 0.22331 32 1PZ -0.06407 -0.01096 -0.02742 0.01107 0.15053 33 12 C 1S -0.45381 -0.02353 -0.05774 -0.06523 0.36558 34 1PX 0.03342 0.04074 0.02484 0.17618 0.02631 35 1PY -0.01893 -0.00080 0.00321 0.00841 0.13715 36 1PZ -0.00241 -0.01764 -0.11099 0.23802 -0.01584 37 13 C 1S -0.23523 -0.02626 -0.17085 0.31603 -0.15474 38 1PX 0.02789 0.02644 0.01186 0.02763 -0.03882 39 1PY -0.13929 0.00038 -0.09405 0.17128 0.15166 40 1PZ 0.07871 -0.00224 -0.00720 0.03241 -0.19126 41 14 C 1S 0.23381 -0.02650 0.17110 -0.31600 -0.15479 42 1PX -0.02812 0.02640 -0.01195 -0.02745 -0.03888 43 1PY -0.13942 -0.00027 -0.09389 0.17136 -0.15136 44 1PZ -0.07910 -0.00225 0.00727 -0.03214 -0.19147 45 15 C 1S 0.45406 -0.02354 0.05737 0.06505 0.36564 46 1PX -0.03420 0.04074 -0.02496 -0.17614 0.02615 47 1PY -0.01877 0.00082 0.00322 0.00886 -0.13714 48 1PZ 0.00173 -0.01780 0.11106 -0.23801 -0.01602 49 16 H 1S 0.10951 -0.03511 -0.01375 0.19251 -0.13851 50 17 H 1S -0.10863 -0.03515 0.01379 -0.19240 -0.13857 51 18 H 1S -0.21778 -0.00842 -0.01292 -0.01923 0.25248 52 19 H 1S -0.10632 0.00710 -0.09153 0.19325 -0.08794 53 20 H 1S 0.10565 0.00689 0.09163 -0.19322 -0.08801 54 21 H 1S 0.21779 -0.00843 0.01266 0.01911 0.25250 55 22 H 1S 0.11069 -0.02203 0.10090 -0.17608 -0.10278 56 23 H 1S -0.11131 -0.02190 -0.10075 0.17612 -0.10278 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59964 -0.57200 1 1 C 1S 0.09887 0.01924 -0.03063 -0.00007 -0.14286 2 1PX 0.32125 -0.22113 -0.05175 0.00000 -0.31586 3 1PY -0.00004 0.00002 -0.00006 -0.15655 0.00198 4 1PZ 0.05322 0.41434 -0.23583 -0.00043 -0.15189 5 2 C 1S 0.07133 0.01613 -0.04091 -0.03972 0.02282 6 1PX -0.05310 -0.09261 0.14232 0.10814 -0.25577 7 1PY 0.25473 0.06647 -0.09485 -0.02871 -0.17970 8 1PZ -0.25139 0.13359 0.03167 0.05787 -0.20447 9 3 C 1S 0.07134 0.01611 -0.04089 0.03955 0.02051 10 1PX -0.05304 -0.09260 0.14221 -0.10798 -0.25359 11 1PY -0.25469 -0.06642 0.09476 -0.02860 0.18121 12 1PZ -0.25146 0.13368 0.03150 -0.05783 -0.20142 13 4 H 1S 0.07018 0.30832 -0.16750 -0.00031 -0.15714 14 5 H 1S 0.26669 0.00231 -0.09432 -0.08640 0.07409 15 6 H 1S 0.26672 0.00213 -0.09410 0.08618 0.07024 16 7 H 1S 0.23991 -0.20482 -0.00460 0.00005 -0.25916 17 8 O 1S 0.14360 -0.00055 -0.12567 -0.02645 0.15365 18 1PX 0.11174 -0.23599 0.02295 0.12741 0.31608 19 1PY -0.27351 -0.06629 0.21354 0.04284 -0.00478 20 1PZ -0.09828 0.21823 -0.10818 0.11777 0.29311 21 9 O 1S 0.14361 -0.00057 -0.12567 0.02626 0.15276 22 1PX 0.11174 -0.23597 0.02275 -0.12709 0.31941 23 1PY 0.27355 0.06630 -0.21357 0.04242 0.00339 24 1PZ -0.09826 0.21824 -0.10830 -0.11811 0.29512 25 10 C 1S 0.01421 0.02924 0.03600 -0.23071 -0.01961 26 1PX -0.06885 -0.07039 -0.19184 0.12893 0.05237 27 1PY -0.06246 -0.03242 -0.19564 0.13109 -0.06924 28 1PZ -0.11713 -0.16555 -0.15884 0.10418 -0.04262 29 11 C 1S 0.01431 0.02954 0.03572 0.23072 -0.01897 30 1PX -0.06886 -0.07047 -0.19165 -0.12894 0.05195 31 1PY 0.06271 0.03285 0.19578 0.13129 0.06959 32 1PZ -0.11707 -0.16566 -0.15847 -0.10401 -0.04343 33 12 C 1S -0.02670 -0.01483 0.05598 -0.22116 -0.01003 34 1PX 0.01830 0.11311 -0.03091 -0.13859 -0.00522 35 1PY 0.12927 0.12154 0.29062 -0.17460 0.02426 36 1PZ -0.03978 -0.06278 0.01530 0.00372 -0.08111 37 13 C 1S 0.03713 -0.02628 0.01664 0.16840 0.00898 38 1PX 0.01438 0.23295 -0.02052 0.00311 0.01593 39 1PY 0.03128 0.06309 0.14501 0.06461 -0.02045 40 1PZ 0.12968 0.02867 0.14803 0.17464 0.08667 41 14 C 1S 0.03701 -0.02636 0.01684 -0.16834 0.00814 42 1PX 0.01440 0.23276 -0.02059 -0.00286 0.01550 43 1PY -0.03139 -0.06332 -0.14524 0.06492 0.02064 44 1PZ 0.12957 0.02844 0.14803 -0.17457 0.08553 45 15 C 1S -0.02664 -0.01450 0.05570 0.22121 -0.00865 46 1PX 0.01838 0.11325 -0.03120 0.13852 -0.00540 47 1PY -0.12934 -0.12161 -0.29045 -0.17467 -0.02483 48 1PZ -0.04003 -0.06273 0.01489 -0.00392 -0.08063 49 16 H 1S 0.10084 0.11973 0.21954 -0.25447 0.01330 50 17 H 1S 0.10094 0.12004 0.21927 0.25450 0.01434 51 18 H 1S 0.07855 0.08643 0.20897 -0.24494 0.01381 52 19 H 1S 0.05287 0.16734 0.04667 0.12667 0.02264 53 20 H 1S 0.05289 0.16709 0.04695 -0.12669 0.02171 54 21 H 1S 0.07869 0.08665 0.20871 0.24497 0.01488 55 22 H 1S 0.07532 -0.08129 0.11867 -0.17288 0.03305 56 23 H 1S 0.07549 -0.08114 0.11855 0.17286 0.03391 16 17 18 19 20 O O O O O Eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50338 -0.50087 1 1 C 1S 0.00082 -0.04238 -0.00936 -0.00020 -0.06154 2 1PX 0.00200 0.16956 -0.03569 0.00097 0.35316 3 1PY 0.33312 -0.00011 -0.00005 -0.03264 -0.00009 4 1PZ 0.00050 -0.31606 0.06650 0.00018 0.10018 5 2 C 1S 0.19159 -0.03210 0.03619 -0.03504 0.06867 6 1PX -0.17193 -0.05612 -0.03754 -0.02224 -0.08305 7 1PY 0.11957 -0.02001 -0.06593 -0.00440 -0.37818 8 1PZ -0.25169 0.04601 -0.06042 0.03328 0.18546 9 3 C 1S -0.19193 -0.03198 0.03619 0.03533 0.06864 10 1PX 0.17493 -0.05630 -0.03748 0.02198 -0.08324 11 1PY 0.11734 0.01995 0.06594 -0.00246 0.37820 12 1PZ 0.25430 0.04596 -0.06042 -0.03241 0.18605 13 4 H 1S 0.00065 -0.24250 0.03332 -0.00003 -0.00032 14 5 H 1S 0.31412 -0.03741 0.01937 -0.02227 -0.22989 15 6 H 1S -0.31504 -0.03731 0.01939 0.02107 -0.23018 16 7 H 1S 0.00169 0.16532 -0.04652 0.00058 0.20864 17 8 O 1S 0.08175 0.00317 0.04431 -0.01743 0.12831 18 1PX -0.28054 0.12092 0.04554 0.06781 -0.01462 19 1PY -0.12330 0.01068 -0.06041 0.07535 -0.29003 20 1PZ -0.16208 -0.06709 0.07990 -0.10103 0.06354 21 9 O 1S -0.08367 0.00323 0.04436 0.01806 0.12843 22 1PX 0.27691 0.12083 0.04544 -0.06781 -0.01381 23 1PY -0.12370 -0.01063 0.06054 0.07683 0.29022 24 1PZ 0.15828 -0.06730 0.07999 0.10109 0.06264 25 10 C 1S -0.05156 0.00190 -0.00953 0.01730 -0.01892 26 1PX 0.03333 0.00206 -0.24112 0.18631 -0.03833 27 1PY 0.02495 0.11420 0.27993 0.02350 -0.16973 28 1PZ 0.07545 -0.12493 -0.07009 0.24699 -0.07190 29 11 C 1S 0.05176 0.00170 -0.00943 -0.01732 -0.01885 30 1PX -0.03400 0.00220 -0.24137 -0.18603 -0.03756 31 1PY 0.02438 -0.11413 -0.27967 0.02443 0.16976 32 1PZ -0.07502 -0.12491 -0.07073 -0.24706 -0.07052 33 12 C 1S -0.11582 0.02154 0.01443 -0.08575 0.00396 34 1PX 0.01811 0.20347 0.15331 0.15802 -0.00655 35 1PY -0.06132 -0.01618 0.04503 0.38784 -0.01238 36 1PZ -0.04851 0.02948 0.35751 -0.06300 -0.01662 37 13 C 1S 0.07151 0.02973 -0.00610 -0.03424 0.00935 38 1PX 0.03922 0.37877 -0.19576 0.19730 -0.07198 39 1PY 0.02626 -0.00868 0.26794 0.01265 -0.07350 40 1PZ 0.09992 -0.20952 -0.22504 0.13340 -0.00913 41 14 C 1S -0.07160 0.02986 -0.00608 0.03419 0.00914 42 1PX -0.03922 0.37902 -0.19606 -0.19724 -0.07064 43 1PY 0.02600 0.00854 -0.26748 0.01286 0.07356 44 1PZ -0.10104 -0.20919 -0.22544 -0.13300 -0.00867 45 15 C 1S 0.11602 0.02130 0.01449 0.08572 0.00366 46 1PX -0.01809 0.20343 0.15313 -0.15808 -0.00560 47 1PY -0.06123 0.01630 -0.04548 0.38776 0.01084 48 1PZ 0.04954 0.02958 0.35744 0.06307 -0.01702 49 16 H 1S -0.08437 0.01891 0.02531 -0.19939 0.10455 50 17 H 1S 0.08432 0.01861 0.02559 0.19952 0.10370 51 18 H 1S -0.09271 0.02026 0.03737 0.26620 -0.01344 52 19 H 1S 0.08438 0.18885 -0.10306 0.14753 -0.06289 53 20 H 1S -0.08459 0.18906 -0.10320 -0.14745 -0.06200 54 21 H 1S 0.09266 0.01995 0.03735 -0.26620 -0.01231 55 22 H 1S -0.07050 -0.26059 0.04175 0.04048 0.01823 56 23 H 1S 0.07007 -0.26064 0.04159 -0.04015 0.01871 21 22 23 24 25 O O O O O Eigenvalues -- -0.49233 -0.48980 -0.47425 -0.46325 -0.43306 1 1 C 1S 0.03250 0.00005 0.00009 -0.04677 -0.00002 2 1PX -0.11612 -0.00004 -0.00021 -0.07385 0.00000 3 1PY -0.00044 -0.21955 0.07735 -0.00003 -0.00723 4 1PZ 0.00493 -0.00016 0.00000 0.24114 0.00001 5 2 C 1S -0.01109 -0.07852 0.00364 -0.01102 -0.01932 6 1PX -0.00344 -0.06737 0.17472 0.23582 0.05468 7 1PY 0.12836 0.02961 -0.03128 -0.18120 -0.01853 8 1PZ -0.05012 -0.19011 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0.00004 0.00007 17 8 O 1S 0.00009 0.00125 0.00094 0.00095 0.00028 18 1PX -0.00270 -0.00202 0.00144 0.00701 0.00112 19 1PY -0.00378 -0.00068 0.00270 0.00713 0.00347 20 1PZ 0.00368 -0.00978 0.00163 -0.01179 -0.00197 21 9 O 1S -0.00008 0.00126 -0.00093 -0.00096 -0.00031 22 1PX 0.00273 -0.00202 -0.00144 -0.00702 -0.00115 23 1PY -0.00381 0.00066 0.00269 0.00712 0.00353 24 1PZ -0.00369 -0.00978 -0.00168 0.01180 0.00212 25 10 C 1S -0.04199 -0.20541 -0.31094 0.03009 -0.08738 26 1PX -0.00137 0.08857 0.15976 0.15244 -0.20047 27 1PY 0.09064 0.18009 -0.10868 0.02339 -0.25246 28 1PZ -0.01821 0.10915 0.19190 0.14823 -0.24488 29 11 C 1S 0.04163 -0.20623 0.31059 -0.03042 0.08558 30 1PX 0.00141 0.08925 -0.15958 -0.15230 0.20054 31 1PY 0.09046 -0.17991 -0.10866 0.02338 -0.25431 32 1PZ 0.01836 0.10977 -0.19179 -0.14806 0.24508 33 12 C 1S -0.09391 0.18415 0.18538 0.09378 -0.00757 34 1PX 0.07705 -0.02553 0.05288 -0.08333 0.07821 35 1PY -0.05281 0.20382 0.20899 -0.04549 0.32548 36 1PZ 0.00135 -0.03741 0.04010 -0.08576 -0.03324 37 13 C 1S 0.06996 -0.17830 -0.08038 0.34670 0.20427 38 1PX -0.43269 -0.02864 -0.05025 0.12569 -0.04734 39 1PY 0.01654 -0.11664 -0.09712 0.06337 -0.05313 40 1PZ 0.14255 -0.10124 0.01034 0.21313 0.00642 41 14 C 1S -0.07018 -0.17824 0.07923 -0.34689 -0.20149 42 1PX 0.43315 -0.02822 0.04999 -0.12564 0.04788 43 1PY 0.01634 0.11704 -0.09644 0.06385 -0.05481 44 1PZ -0.14250 -0.10088 -0.01091 -0.21323 -0.00569 45 15 C 1S 0.09337 0.18500 -0.18485 -0.09357 0.00786 46 1PX -0.07745 -0.02570 -0.05264 0.08325 -0.07915 47 1PY -0.05178 -0.20441 0.20852 -0.04581 0.32534 48 1PZ -0.00148 -0.03762 -0.03967 0.08561 0.03209 49 16 H 1S 0.06369 0.32946 0.35462 0.14271 -0.27379 50 17 H 1S -0.06333 0.33069 -0.35393 -0.14222 0.27591 51 18 H 1S 0.10356 -0.30040 -0.29299 -0.01173 -0.25937 52 19 H 1S 0.28215 0.19464 0.11978 -0.37955 -0.07975 53 20 H 1S -0.28224 0.19445 -0.11863 0.37987 0.07708 54 21 H 1S -0.10227 -0.30145 0.29215 0.01144 0.25910 55 22 H 1S 0.40647 0.17552 -0.04220 0.27854 0.13774 56 23 H 1S -0.40591 0.17548 0.04321 -0.27844 -0.13979 56 V Eigenvalues -- 0.23990 1 1 C 1S -0.02697 2 1PX -0.01300 3 1PY -0.00001 4 1PZ -0.03742 5 2 C 1S 0.00724 6 1PX 0.00837 7 1PY 0.00434 8 1PZ 0.00736 9 3 C 1S 0.00729 10 1PX 0.00838 11 1PY -0.00427 12 1PZ 0.00748 13 4 H 1S 0.07147 14 5 H 1S -0.00405 15 6 H 1S -0.00398 16 7 H 1S 0.01445 17 8 O 1S -0.00269 18 1PX -0.00288 19 1PY -0.00669 20 1PZ 0.01519 21 9 O 1S -0.00268 22 1PX -0.00288 23 1PY 0.00664 24 1PZ 0.01516 25 10 C 1S -0.21722 26 1PX 0.03023 27 1PY 0.17229 28 1PZ 0.07125 29 11 C 1S -0.21741 30 1PX 0.02822 31 1PY -0.17049 32 1PZ 0.06857 33 12 C 1S 0.02719 34 1PX -0.12083 35 1PY 0.00152 36 1PZ -0.17827 37 13 C 1S 0.31533 38 1PX 0.06499 39 1PY 0.18812 40 1PZ 0.08951 41 14 C 1S 0.31725 42 1PX 0.06445 43 1PY -0.18796 44 1PZ 0.08948 45 15 C 1S 0.02685 46 1PX -0.12017 47 1PY -0.00366 48 1PZ -0.17859 49 16 H 1S 0.26642 50 17 H 1S 0.26347 51 18 H 1S -0.01382 52 19 H 1S -0.30318 53 20 H 1S -0.30412 54 21 H 1S -0.01557 55 22 H 1S -0.23738 56 23 H 1S -0.23604 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12623 2 1PX 0.10617 0.96802 3 1PY -0.00001 0.00000 0.68993 4 1PZ 0.08696 -0.10469 0.00002 1.00713 5 2 C 1S 0.02065 -0.00150 0.04165 -0.00455 1.13192 6 1PX 0.02162 0.01414 -0.04742 0.01912 -0.11095 7 1PY 0.05150 -0.02559 -0.01973 -0.02518 0.02420 8 1PZ 0.03387 0.00022 -0.05642 -0.01092 -0.08052 9 3 C 1S 0.02066 -0.00152 -0.04165 -0.00457 0.32750 10 1PX 0.02163 0.01414 0.04745 0.01911 -0.07601 11 1PY -0.05151 0.02559 -0.01975 0.02518 0.48906 12 1PZ 0.03385 0.00025 0.05641 -0.01089 0.05383 13 4 H 1S 0.56165 -0.13690 0.00002 0.78859 0.02508 14 5 H 1S 0.04573 -0.04742 0.07368 -0.03652 0.61665 15 6 H 1S 0.04572 -0.04741 -0.07366 -0.03649 -0.04414 16 7 H 1S 0.55887 0.75243 -0.00003 -0.28035 0.02861 17 8 O 1S 0.06170 -0.11833 -0.24036 -0.09817 0.01730 18 1PX 0.15783 -0.05803 -0.30146 -0.13794 0.01363 19 1PY 0.34081 -0.39638 -0.45971 -0.32899 -0.06931 20 1PZ 0.12867 -0.13411 -0.28021 -0.00487 -0.02905 21 9 O 1S 0.06169 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0.208690 2 C 0.006951 3 C 0.006925 4 H 0.123780 5 H 0.176750 6 H 0.176708 7 H 0.128151 8 O -0.425915 9 O -0.425813 10 C -0.201507 11 C -0.201220 12 C -0.080924 13 C -0.258231 14 C -0.258272 15 C -0.080665 16 H 0.142150 17 H 0.142125 18 H 0.129834 19 H 0.142534 20 H 0.142555 21 H 0.129804 22 H 0.137795 23 H 0.137795 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460621 2 C 0.183700 3 C 0.183633 8 O -0.425915 9 O -0.425813 10 C -0.059357 11 C -0.059095 12 C 0.048910 13 C 0.022098 14 C 0.022078 15 C 0.049140 APT charges: 1 1 C 0.208690 2 C 0.006951 3 C 0.006925 4 H 0.123780 5 H 0.176750 6 H 0.176708 7 H 0.128151 8 O -0.425915 9 O -0.425813 10 C -0.201507 11 C -0.201220 12 C -0.080924 13 C -0.258231 14 C -0.258272 15 C -0.080665 16 H 0.142150 17 H 0.142125 18 H 0.129834 19 H 0.142534 20 H 0.142555 21 H 0.129804 22 H 0.137795 23 H 0.137795 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460621 2 C 0.183700 3 C 0.183633 8 O -0.425915 9 O -0.425813 10 C -0.059357 11 C -0.059095 12 C 0.048910 13 C 0.022098 14 C 0.022078 15 C 0.049140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0672 Y= 0.0004 Z= 0.2348 Tot= 0.2442 N-N= 3.833666775886D+02 E-N=-6.904672089161D+02 KE=-3.754911331312D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169894 -1.024700 2 O -1.083893 -1.115492 3 O -1.061946 -0.869018 4 O -0.971864 -0.974433 5 O -0.947494 -0.964104 6 O -0.943814 -0.982706 7 O -0.870934 -0.804199 8 O -0.805747 -0.745596 9 O -0.783576 -0.807154 10 O -0.764683 -0.793702 11 O -0.657744 -0.622440 12 O -0.646369 -0.619394 13 O -0.624520 -0.617264 14 O -0.599637 -0.643709 15 O -0.572000 -0.472070 16 O -0.570919 -0.540368 17 O -0.558004 -0.580340 18 O -0.524317 -0.499588 19 O -0.503383 -0.527379 20 O -0.500869 -0.465186 21 O -0.492325 -0.516466 22 O -0.489800 -0.350470 23 O -0.474252 -0.404793 24 O -0.463251 -0.468022 25 O -0.433060 -0.424607 26 O -0.424108 -0.433290 27 O -0.422742 -0.444418 28 O -0.392707 -0.386235 29 O -0.308197 -0.376295 30 O -0.301899 -0.301120 31 V 0.011593 -0.282789 32 V 0.014584 -0.299741 33 V 0.058985 -0.187661 34 V 0.079007 -0.152301 35 V 0.086247 -0.259062 36 V 0.109598 -0.133742 37 V 0.150529 -0.219134 38 V 0.153201 -0.229128 39 V 0.158998 -0.146533 40 V 0.166124 -0.166879 41 V 0.177839 -0.273433 42 V 0.179298 -0.222134 43 V 0.184515 -0.186226 44 V 0.185233 -0.246042 45 V 0.194118 -0.229525 46 V 0.202622 -0.265693 47 V 0.207602 -0.260455 48 V 0.208746 -0.242841 49 V 0.213916 -0.269465 50 V 0.217960 -0.266533 51 V 0.223405 -0.252213 52 V 0.230723 -0.264167 53 V 0.234482 -0.249926 54 V 0.237106 -0.260383 55 V 0.239249 -0.215221 56 V 0.239899 -0.249490 Total kinetic energy from orbitals=-3.754911331312D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.539 0.011 83.836 10.148 0.019 46.268 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 0.000002513 0.000000540 0.000003622 2 6 -0.000050976 0.000068676 0.000064707 3 6 -0.000036073 -0.000060234 0.000005477 4 1 0.000000045 -0.000000554 -0.000000222 5 1 0.000003816 -0.000006123 -0.000012026 6 1 -0.000010504 -0.000000205 -0.000009920 7 1 0.000000174 -0.000000852 -0.000000580 8 8 0.000001014 -0.000008273 0.000009318 9 8 0.000007855 -0.000000889 -0.000004779 10 6 -0.000001691 0.000070831 -0.000014572 11 6 -0.000031549 -0.000054775 0.000006370 12 6 0.000053243 -0.000002534 -0.000052571 13 6 -0.000017762 0.000002305 0.000012238 14 6 0.000008534 0.000001549 -0.000002580 15 6 0.000064059 -0.000002533 -0.000008092 16 1 0.000002652 0.000000022 -0.000002069 17 1 0.000002422 -0.000002609 -0.000002849 18 1 -0.000002607 0.000002520 0.000006355 19 1 0.000002510 -0.000003772 0.000001229 20 1 0.000001960 0.000000691 -0.000004556 21 1 -0.000002038 -0.000006451 0.000002492 22 1 0.000001280 0.000000789 0.000002091 23 1 0.000001125 0.000001881 0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070831 RMS 0.000023134 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054161 RMS 0.000008164 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 --- -0.09997 0.00096 0.00137 0.00156 0.00275 Eigenvalues --- 0.00642 0.01074 0.01211 0.01238 0.01544 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02455 0.02702 0.02984 0.03118 Eigenvalues --- 0.03183 0.03705 0.03860 0.03949 0.04551 Eigenvalues --- 0.04591 0.04627 0.04841 0.05330 0.05375 Eigenvalues --- 0.06062 0.06232 0.06422 0.07569 0.09321 Eigenvalues --- 0.10198 0.10240 0.10605 0.12986 0.15255 Eigenvalues --- 0.18455 0.20153 0.22598 0.22810 0.23487 Eigenvalues --- 0.24132 0.24921 0.26028 0.26082 0.26379 Eigenvalues --- 0.26565 0.26634 0.27614 0.28282 0.29315 Eigenvalues --- 0.30181 0.32431 0.32623 0.34097 0.40546 Eigenvalues --- 0.48175 0.48688 0.57997 Eigenvectors required to have negative eigenvalues: R11 R8 R5 R14 R15 1 0.57772 0.57725 -0.16477 0.16182 -0.14574 R17 D16 D14 D35 D23 1 -0.14563 -0.14384 0.14374 0.11834 -0.11817 RFO step: Lambda0=7.053875481D-08 Lambda=-1.14965418D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041012 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R2 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R3 2.74452 0.00001 0.00000 0.00007 0.00007 2.74458 R4 2.74460 0.00001 0.00000 -0.00002 -0.00002 2.74458 R5 2.64727 0.00004 0.00000 -0.00003 -0.00003 2.64724 R6 2.02844 0.00000 0.00000 0.00004 0.00004 2.02848 R7 2.66895 0.00000 0.00000 0.00006 0.00006 2.66901 R8 4.05304 -0.00005 0.00000 -0.00056 -0.00056 4.05249 R9 2.02851 0.00001 0.00000 -0.00003 -0.00003 2.02848 R10 2.66911 0.00001 0.00000 -0.00010 -0.00010 2.66901 R11 4.05129 -0.00005 0.00000 0.00121 0.00121 4.05250 R12 4.28942 0.00000 0.00000 0.00251 0.00251 4.29193 R13 4.29440 -0.00001 0.00000 -0.00246 -0.00246 4.29193 R14 2.65757 -0.00004 0.00000 0.00001 0.00001 2.65757 R15 2.62809 0.00003 0.00000 -0.00011 -0.00011 2.62797 R16 2.05098 0.00000 0.00000 0.00003 0.00003 2.05101 R17 2.62801 0.00002 0.00000 -0.00004 -0.00004 2.62797 R18 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R19 2.84857 0.00001 0.00000 0.00007 0.00007 2.84863 R20 2.05899 0.00000 0.00000 0.00001 0.00001 2.05901 R21 2.91200 0.00000 0.00000 0.00001 0.00001 2.91200 R22 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R23 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R24 2.84868 0.00000 0.00000 -0.00005 -0.00005 2.84863 R25 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R26 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R27 2.05901 0.00001 0.00000 0.00000 0.00000 2.05901 A1 2.02282 0.00000 0.00000 0.00001 0.00001 2.02283 A2 1.89791 0.00000 0.00000 -0.00004 -0.00004 1.89787 A3 1.89785 0.00000 0.00000 0.00002 0.00002 1.89787 A4 1.88857 0.00000 0.00000 -0.00002 -0.00002 1.88855 A5 1.88853 0.00000 0.00000 0.00002 0.00002 1.88855 A6 1.86178 0.00000 0.00000 0.00001 0.00001 1.86179 A7 2.30141 -0.00001 0.00000 -0.00023 -0.00023 2.30117 A8 1.90604 0.00000 0.00000 -0.00006 -0.00006 1.90598 A9 1.88067 0.00000 0.00000 0.00022 0.00022 1.88089 A10 1.94097 0.00001 0.00000 -0.00001 -0.00001 1.94096 A11 1.53289 0.00000 0.00000 0.00001 0.00001 1.53290 A12 1.79091 0.00001 0.00000 0.00034 0.00034 1.79125 A13 2.30098 0.00000 0.00000 0.00020 0.00020 2.30118 A14 1.90589 0.00000 0.00000 0.00009 0.00009 1.90598 A15 1.88111 0.00000 0.00000 -0.00022 -0.00022 1.88089 A16 1.94070 0.00000 0.00000 0.00026 0.00026 1.94096 A17 1.53331 0.00000 0.00000 -0.00042 -0.00042 1.53289 A18 1.79160 0.00000 0.00000 -0.00035 -0.00035 1.79125 A19 1.81251 0.00000 0.00000 -0.00038 -0.00038 1.81213 A20 1.81199 -0.00001 0.00000 0.00013 0.00013 1.81213 A21 1.07251 0.00000 0.00000 -0.00005 -0.00005 1.07246 A22 1.87456 0.00000 0.00000 -0.00004 -0.00004 1.87452 A23 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A24 2.05836 0.00001 0.00000 0.00013 0.00013 2.05849 A25 2.09707 -0.00001 0.00000 -0.00009 -0.00009 2.09698 A26 2.11459 -0.00001 0.00000 -0.00005 -0.00005 2.11454 A27 2.05852 0.00000 0.00000 -0.00003 -0.00003 2.05849 A28 2.09703 0.00000 0.00000 -0.00004 -0.00004 2.09698 A29 2.11451 0.00000 0.00000 0.00003 0.00003 2.11454 A30 1.66875 0.00000 0.00000 0.00027 0.00027 1.66902 A31 1.69714 0.00000 0.00000 -0.00003 -0.00003 1.69711 A32 1.71085 0.00000 0.00000 0.00005 0.00005 1.71090 A33 2.09775 0.00000 0.00000 -0.00010 -0.00010 2.09765 A34 2.10632 0.00000 0.00000 0.00004 0.00004 2.10636 A35 2.00375 0.00000 0.00000 -0.00007 -0.00007 2.00368 A36 1.96885 0.00000 0.00000 0.00001 0.00001 1.96886 A37 1.91819 0.00000 0.00000 0.00001 0.00001 1.91820 A38 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88375 A39 1.93025 0.00000 0.00000 -0.00009 -0.00009 1.93016 A40 1.91223 0.00000 0.00000 0.00005 0.00005 1.91228 A41 1.84591 0.00000 0.00000 0.00004 0.00004 1.84595 A42 1.96881 0.00000 0.00000 0.00005 0.00005 1.96886 A43 1.93015 0.00001 0.00000 0.00000 0.00000 1.93016 A44 1.91230 0.00000 0.00000 -0.00002 -0.00002 1.91228 A45 1.91825 0.00000 0.00000 -0.00005 -0.00005 1.91820 A46 1.88372 0.00000 0.00000 0.00003 0.00003 1.88375 A47 1.84597 0.00000 0.00000 -0.00003 -0.00003 1.84595 A48 1.66942 0.00000 0.00000 -0.00040 -0.00040 1.66902 A49 1.69735 0.00001 0.00000 -0.00024 -0.00024 1.69711 A50 1.71084 0.00000 0.00000 0.00006 0.00006 1.71090 A51 2.09750 -0.00001 0.00000 0.00015 0.00015 2.09765 A52 2.10629 0.00000 0.00000 0.00007 0.00007 2.10636 A53 2.00366 0.00000 0.00000 0.00002 0.00002 2.00368 A54 2.14737 0.00000 0.00000 -0.00077 -0.00077 2.14660 A55 2.14551 0.00000 0.00000 0.00108 0.00108 2.14660 D1 2.58794 0.00000 0.00000 -0.00041 -0.00041 2.58753 D2 -2.58703 0.00000 0.00000 -0.00050 -0.00050 -2.58753 D3 -1.56403 0.00000 0.00000 -0.00046 -0.00046 -1.56449 D4 -0.45582 0.00000 0.00000 -0.00055 -0.00055 -0.45637 D5 0.45683 0.00000 0.00000 -0.00046 -0.00046 0.45637 D6 1.56504 0.00000 0.00000 -0.00055 -0.00055 1.56449 D7 1.98664 0.00000 0.00000 0.00016 0.00016 1.98680 D8 -2.08580 0.00000 0.00000 0.00014 0.00014 -2.08566 D9 -0.05737 0.00000 0.00000 0.00015 0.00015 -0.05722 D10 -1.98676 0.00000 0.00000 -0.00004 -0.00004 -1.98680 D11 2.08574 0.00000 0.00000 -0.00008 -0.00008 2.08566 D12 0.05729 0.00000 0.00000 -0.00007 -0.00007 0.05722 D13 0.00164 -0.00001 0.00000 -0.00164 -0.00164 0.00000 D14 2.54363 0.00000 0.00000 -0.00046 -0.00046 2.54317 D15 -1.80561 0.00000 0.00000 -0.00093 -0.00093 -1.80654 D16 -2.54213 0.00000 0.00000 -0.00104 -0.00104 -2.54318 D17 -0.00014 0.00001 0.00000 0.00014 0.00014 0.00000 D18 1.93380 0.00000 0.00000 -0.00033 -0.00033 1.93347 D19 1.80806 -0.00001 0.00000 -0.00153 -0.00153 1.80654 D20 -1.93313 -0.00001 0.00000 -0.00035 -0.00035 -1.93347 D21 0.00081 -0.00001 0.00000 -0.00081 -0.00081 0.00000 D22 -0.03613 0.00000 0.00000 -0.00004 -0.00004 -0.03617 D23 -2.71135 0.00001 0.00000 0.00050 0.00050 -2.71085 D24 1.95586 0.00000 0.00000 0.00036 0.00036 1.95621 D25 -1.01761 0.00001 0.00000 0.00072 0.00072 -1.01688 D26 1.10222 0.00000 0.00000 0.00067 0.00067 1.10290 D27 3.13421 0.00000 0.00000 0.00061 0.00061 3.13482 D28 1.31337 0.00000 0.00000 0.00053 0.00053 1.31391 D29 -2.84998 0.00000 0.00000 0.00049 0.00049 -2.84949 D30 -0.81800 -0.00001 0.00000 0.00042 0.00042 -0.81758 D31 -3.02806 0.00001 0.00000 0.00054 0.00054 -3.02752 D32 -0.90823 0.00000 0.00000 0.00049 0.00049 -0.90774 D33 1.12375 0.00000 0.00000 0.00043 0.00043 1.12418 D34 0.03635 0.00000 0.00000 -0.00018 -0.00018 0.03617 D35 2.71012 0.00000 0.00000 0.00073 0.00073 2.71085 D36 -1.95641 0.00000 0.00000 0.00020 0.00020 -1.95621 D37 1.01622 0.00000 0.00000 0.00066 0.00066 1.01688 D38 -1.10353 0.00000 0.00000 0.00063 0.00063 -1.10290 D39 -3.13547 0.00000 0.00000 0.00065 0.00065 -3.13482 D40 -1.31458 0.00000 0.00000 0.00067 0.00067 -1.31391 D41 2.84885 0.00001 0.00000 0.00064 0.00064 2.84949 D42 0.81691 0.00000 0.00000 0.00066 0.00066 0.81757 D43 3.02700 -0.00001 0.00000 0.00052 0.00052 3.02752 D44 0.90725 0.00000 0.00000 0.00049 0.00049 0.90774 D45 -1.12469 0.00000 0.00000 0.00051 0.00051 -1.12418 D46 1.20871 0.00000 0.00000 0.00057 0.00056 1.20927 D47 -0.50855 0.00000 0.00000 0.00022 0.00022 -0.50833 D48 -1.20964 0.00000 0.00000 0.00037 0.00037 -1.20927 D49 0.50847 0.00000 0.00000 -0.00014 -0.00014 0.50833 D50 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D51 2.97001 0.00000 0.00000 -0.00004 -0.00004 2.96997 D52 -2.97020 0.00000 0.00000 0.00023 0.00023 -2.96997 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -1.15991 -0.00001 0.00000 -0.00007 -0.00007 -1.15998 D55 0.61658 0.00000 0.00000 -0.00056 -0.00056 0.61602 D56 -2.95436 0.00000 0.00000 0.00009 0.00009 -2.95427 D57 1.80829 0.00000 0.00000 -0.00010 -0.00010 1.80818 D58 -2.69841 0.00000 0.00000 -0.00059 -0.00059 -2.69900 D59 0.01383 0.00000 0.00000 0.00006 0.00006 0.01389 D60 1.16001 0.00000 0.00000 -0.00003 -0.00003 1.15998 D61 -0.61588 0.00000 0.00000 -0.00014 -0.00014 -0.61602 D62 2.95407 0.00000 0.00000 0.00020 0.00020 2.95427 D63 -1.80840 0.00000 0.00000 0.00022 0.00022 -1.80818 D64 2.69889 0.00000 0.00000 0.00011 0.00011 2.69900 D65 -0.01434 0.00000 0.00000 0.00045 0.00045 -0.01389 D66 -1.17351 0.00000 0.00000 0.00019 0.00019 -1.17332 D67 0.98937 0.00000 0.00000 0.00009 0.00009 0.98945 D68 2.99453 0.00000 0.00000 0.00013 0.00013 2.99466 D69 0.58636 0.00000 0.00000 0.00047 0.00047 0.58683 D70 2.74924 0.00000 0.00000 0.00037 0.00037 2.74961 D71 -1.52878 0.00000 0.00000 0.00041 0.00041 -1.52837 D72 -2.95971 0.00000 0.00000 0.00017 0.00017 -2.95954 D73 -0.79683 0.00000 0.00000 0.00007 0.00007 -0.79676 D74 1.20833 0.00000 0.00000 0.00011 0.00011 1.20844 D75 0.00078 0.00000 0.00000 -0.00078 -0.00078 0.00000 D76 2.15697 0.00000 0.00000 -0.00080 -0.00080 2.15617 D77 -2.09807 0.00000 0.00000 -0.00085 -0.00085 -2.09892 D78 -2.15544 0.00000 0.00000 -0.00073 -0.00073 -2.15617 D79 0.00075 0.00000 0.00000 -0.00076 -0.00076 0.00000 D80 2.02890 0.00000 0.00000 -0.00080 -0.00080 2.02810 D81 2.09966 0.00000 0.00000 -0.00075 -0.00075 2.09891 D82 -2.02733 0.00000 0.00000 -0.00077 -0.00077 -2.02811 D83 0.00081 0.00000 0.00000 -0.00082 -0.00082 0.00000 D84 -1.72169 0.00000 0.00000 -0.00009 -0.00009 -1.72178 D85 0.46350 0.00000 0.00000 -0.00014 -0.00014 0.46336 D86 2.53238 0.00000 0.00000 -0.00011 -0.00011 2.53228 D87 1.17302 0.00000 0.00000 0.00030 0.00030 1.17332 D88 -0.58772 0.00000 0.00000 0.00089 0.00089 -0.58683 D89 2.95927 0.00000 0.00000 0.00026 0.00026 2.95954 D90 -0.98975 0.00000 0.00000 0.00030 0.00030 -0.98945 D91 -2.75049 0.00000 0.00000 0.00088 0.00088 -2.74961 D92 0.79650 0.00000 0.00000 0.00026 0.00026 0.79676 D93 -2.99500 0.00000 0.00000 0.00034 0.00034 -2.99466 D94 1.52745 0.00000 0.00000 0.00092 0.00092 1.52838 D95 -1.20874 0.00000 0.00000 0.00030 0.00030 -1.20844 D96 -0.46355 0.00000 0.00000 0.00019 0.00019 -0.46335 D97 1.72156 0.00000 0.00000 0.00023 0.00023 1.72179 D98 -2.53250 0.00000 0.00000 0.00023 0.00023 -2.53227 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002035 0.001800 NO RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-2.221331D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415891 0.504458 0.000015 2 6 0 -1.317108 1.205813 -1.354981 3 6 0 -1.317280 -0.195046 -1.355717 4 1 0 0.272931 0.503904 1.088231 5 1 0 -1.577232 1.922380 -2.110700 6 1 0 -1.577583 -0.910756 -2.112185 7 1 0 1.457843 0.504512 -0.346911 8 8 0 -0.248253 -0.660193 -0.558449 9 8 0 -0.247965 1.669859 -0.557225 10 6 0 -3.968967 -0.197606 -1.062078 11 6 0 -3.968791 1.208722 -1.061340 12 6 0 -3.039436 1.859838 -0.257417 13 6 0 -2.648521 1.274754 1.075705 14 6 0 -2.648712 -0.266211 1.074896 15 6 0 -3.039775 -0.849798 -0.258839 16 1 0 -4.563679 -0.742256 -1.788475 17 1 0 -4.563368 1.754282 -1.787165 18 1 0 -2.879919 2.933717 -0.349718 19 1 0 -1.657090 1.664334 1.382742 20 1 0 -1.657377 -0.656360 1.381521 21 1 0 -2.880525 -1.923620 -0.352268 22 1 0 -3.367456 -0.638289 1.834733 23 1 0 -3.367175 1.646211 1.835930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308939 0.000000 3 C 2.308939 1.400859 0.000000 4 H 1.097567 2.998364 2.998364 0.000000 5 H 3.230814 1.073426 2.262977 3.958325 0.000000 6 H 3.230814 2.262978 1.073425 3.958324 2.833136 7 H 1.098190 3.034532 3.034532 1.861089 3.785892 8 O 1.452371 2.293228 1.412381 2.082861 3.293228 9 O 1.452371 1.412381 2.293228 2.082861 2.060097 10 C 4.565951 3.014586 2.667896 4.807249 3.363680 11 C 4.565950 2.667893 3.014586 4.807248 2.707401 12 C 3.720566 2.144483 2.897349 3.823755 2.361484 13 C 3.337827 2.772300 3.137567 3.021465 3.423486 14 C 3.337828 3.137567 2.772301 3.021466 4.010738 15 C 3.720570 2.897352 2.144488 3.823759 3.640521 16 H 5.435910 3.810921 3.320516 5.763780 4.015344 17 H 5.435908 3.320513 3.810920 5.763778 3.008312 18 H 4.109255 2.537437 3.639098 4.232275 2.412645 19 H 2.748545 2.796597 3.327450 2.271193 3.503869 20 H 2.748545 3.327449 2.796595 2.271194 4.341880 21 H 4.109261 3.639101 2.537441 4.232280 4.425197 22 H 4.357267 4.216505 3.818200 3.887710 5.032729 23 H 4.357266 3.818198 4.216504 3.887710 4.342356 6 7 8 9 10 6 H 0.000000 7 H 3.785893 0.000000 8 O 2.060097 2.076548 0.000000 9 O 3.293229 2.076548 2.330053 0.000000 10 C 2.707401 5.518578 3.783033 4.193824 0.000000 11 C 3.363679 5.518576 4.193823 3.783031 1.406328 12 C 3.640517 4.697919 3.772517 2.813945 2.396786 13 C 4.010736 4.413541 3.489379 2.930058 2.912308 14 C 3.423484 4.413542 2.930058 3.489381 2.512854 15 C 2.361485 4.697923 2.813950 3.772521 1.390663 16 H 3.008314 6.315954 4.488052 5.095063 1.085348 17 H 4.015343 6.315952 5.095062 4.488049 2.165394 18 H 4.425194 4.971643 4.459308 2.927043 3.390969 19 H 4.341880 3.746959 3.340131 2.397736 3.845613 20 H 3.503865 3.746959 2.397734 3.340131 3.394860 21 H 2.412646 4.971648 2.927048 4.459313 2.160476 22 H 4.342355 5.417479 3.931568 4.558534 2.991242 23 H 5.032726 5.417478 4.558533 3.931568 3.487158 11 12 13 14 15 11 C 0.000000 12 C 1.390664 0.000000 13 C 2.512854 1.507433 0.000000 14 C 2.912309 2.539254 1.540965 0.000000 15 C 2.396786 2.709636 2.539254 1.507433 0.000000 16 H 2.165394 3.382063 3.992454 3.477443 2.161860 17 H 1.085348 2.161860 3.477443 3.992455 3.382063 18 H 2.160476 1.089579 2.199440 3.510346 3.787981 19 H 3.394861 2.153886 1.108594 2.192051 3.305672 20 H 3.845612 3.305670 2.192051 1.108594 2.153886 21 H 3.390968 3.787981 3.510345 2.199440 1.089579 22 H 3.487161 3.274954 2.180074 1.110129 2.129590 23 H 2.991240 2.129590 1.110129 2.180074 3.274952 16 17 18 19 20 16 H 0.000000 17 H 2.496539 0.000000 18 H 4.291602 2.508250 0.000000 19 H 4.929154 4.301494 2.471449 0.000000 20 H 4.301494 4.929153 4.168987 2.320694 0.000000 21 H 2.508250 4.291602 4.857337 4.168988 2.471449 22 H 3.816988 4.502526 4.215299 2.903742 1.769208 23 H 4.502523 3.816985 2.583051 1.769208 2.903744 21 22 23 21 H 0.000000 22 H 2.583051 0.000000 23 H 4.215297 2.284500 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361344 -0.000002 0.359091 2 6 0 0.628231 0.700432 -0.996236 3 6 0 0.628231 -0.700428 -0.996239 4 1 0 2.218407 -0.000005 1.447310 5 1 0 0.368004 1.416572 -1.752323 6 1 0 0.368001 -1.416564 -1.752329 7 1 0 3.403290 -0.000002 0.012143 8 8 0 1.697332 -1.165027 -0.198750 9 8 0 1.697334 1.165026 -0.198745 10 6 0 -2.023449 -0.703160 -0.702545 11 6 0 -2.023446 0.703168 -0.702542 12 6 0 -1.094155 1.354818 0.101022 13 6 0 -0.703140 0.770479 1.434442 14 6 0 -0.703142 -0.770487 1.434438 15 6 0 -1.094160 -1.354818 0.101016 16 1 0 -2.618109 -1.248263 -1.428645 17 1 0 -2.618105 1.248276 -1.428639 18 1 0 -0.934772 2.428669 0.008156 19 1 0 0.288249 1.160341 1.741254 20 1 0 0.288247 -1.160353 1.741246 21 1 0 -0.934780 -2.428669 0.008144 22 1 0 -1.421824 -1.142255 2.194483 23 1 0 -1.421824 1.142245 2.194488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000300 1.0978065 1.0231862 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 383.3649822401 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: "\\icnas3.cc.ic.ac.uk\tk1414\Year 3\Comp labs\tk1414ex2exotsmos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000241 -0.000005 -0.000052 Ang= 0.03 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) = -0.543300779515E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9999 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 0.000000044 0.000000012 0.000000012 2 6 -0.000000018 0.000000104 0.000000027 3 6 -0.000000096 -0.000000072 0.000000002 4 1 -0.000000001 0.000000004 0.000000028 5 1 0.000000006 0.000000007 -0.000000009 6 1 -0.000000013 -0.000000010 -0.000000025 7 1 0.000000003 0.000000003 0.000000005 8 8 0.000000030 -0.000000031 0.000000010 9 8 0.000000001 -0.000000011 -0.000000021 10 6 -0.000000022 0.000000080 -0.000000037 11 6 -0.000000021 -0.000000073 -0.000000007 12 6 0.000000025 0.000000013 -0.000000025 13 6 0.000000008 -0.000000041 0.000000022 14 6 0.000000012 0.000000030 0.000000019 15 6 0.000000117 -0.000000002 -0.000000010 16 1 -0.000000004 -0.000000003 0.000000009 17 1 -0.000000002 -0.000000002 0.000000003 18 1 -0.000000004 0.000000002 -0.000000004 19 1 -0.000000013 -0.000000024 0.000000003 20 1 -0.000000041 0.000000021 -0.000000013 21 1 -0.000000017 -0.000000015 0.000000009 22 1 0.000000001 0.000000016 0.000000000 23 1 0.000000006 -0.000000008 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000117 RMS 0.000000032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000013 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 --- -0.09997 0.00096 0.00137 0.00156 0.00275 Eigenvalues --- 0.00642 0.01074 0.01211 0.01238 0.01544 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02455 0.02702 0.02984 0.03118 Eigenvalues --- 0.03183 0.03705 0.03860 0.03949 0.04551 Eigenvalues --- 0.04591 0.04627 0.04841 0.05330 0.05375 Eigenvalues --- 0.06062 0.06232 0.06422 0.07569 0.09321 Eigenvalues --- 0.10198 0.10240 0.10605 0.12986 0.15255 Eigenvalues --- 0.18455 0.20154 0.22598 0.22810 0.23487 Eigenvalues --- 0.24132 0.24921 0.26028 0.26082 0.26379 Eigenvalues --- 0.26565 0.26634 0.27614 0.28282 0.29315 Eigenvalues --- 0.30181 0.32431 0.32623 0.34097 0.40546 Eigenvalues --- 0.48175 0.48688 0.57997 Eigenvectors required to have negative eigenvalues: R11 R8 R5 R14 R15 1 0.57767 0.57730 -0.16477 0.16182 -0.14572 R17 D16 D14 D35 D23 1 -0.14564 -0.14384 0.14375 0.11832 -0.11820 RFO step: Lambda0=6.251249518D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R2 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R3 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R4 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R5 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R6 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R7 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R8 4.05249 0.00000 0.00000 0.00001 0.00001 4.05249 R9 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R10 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R11 4.05250 0.00000 0.00000 0.00000 0.00000 4.05249 R12 4.29193 0.00000 0.00000 0.00000 0.00000 4.29193 R13 4.29193 0.00000 0.00000 0.00000 0.00000 4.29193 R14 2.65757 0.00000 0.00000 0.00000 0.00000 2.65757 R15 2.62797 0.00000 0.00000 0.00000 0.00000 2.62797 R16 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R17 2.62797 0.00000 0.00000 0.00000 0.00000 2.62797 R18 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R19 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R20 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R21 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R22 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R23 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R24 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R25 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R26 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R27 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 A1 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A2 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A3 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A4 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A5 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A6 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A7 2.30117 0.00000 0.00000 0.00000 0.00000 2.30118 A8 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A9 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 A10 1.94096 0.00000 0.00000 0.00000 0.00000 1.94096 A11 1.53290 0.00000 0.00000 0.00000 0.00000 1.53290 A12 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A13 2.30118 0.00000 0.00000 0.00000 0.00000 2.30118 A14 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A15 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 A16 1.94096 0.00000 0.00000 0.00000 0.00000 1.94096 A17 1.53289 0.00000 0.00000 0.00000 0.00000 1.53290 A18 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A19 1.81213 0.00000 0.00000 0.00000 0.00000 1.81213 A20 1.81213 0.00000 0.00000 0.00000 0.00000 1.81213 A21 1.07246 0.00000 0.00000 0.00000 0.00000 1.07246 A22 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A23 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A24 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A25 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A26 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A27 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A28 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A29 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A30 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A31 1.69711 0.00000 0.00000 0.00000 0.00000 1.69711 A32 1.71090 0.00000 0.00000 0.00000 0.00000 1.71090 A33 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A34 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A35 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A36 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A37 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A38 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A39 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A40 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A41 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A42 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A43 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A44 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A45 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A46 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A47 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A48 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A49 1.69711 0.00000 0.00000 0.00000 0.00000 1.69711 A50 1.71090 0.00000 0.00000 0.00000 0.00000 1.71090 A51 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A52 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A53 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A54 2.14660 0.00000 0.00000 0.00000 0.00000 2.14660 A55 2.14660 0.00000 0.00000 0.00000 0.00000 2.14660 D1 2.58753 0.00000 0.00000 0.00000 0.00000 2.58753 D2 -2.58753 0.00000 0.00000 0.00000 0.00000 -2.58753 D3 -1.56449 0.00000 0.00000 0.00000 0.00000 -1.56449 D4 -0.45637 0.00000 0.00000 0.00000 0.00000 -0.45637 D5 0.45637 0.00000 0.00000 0.00000 0.00000 0.45637 D6 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 D7 1.98680 0.00000 0.00000 0.00000 0.00000 1.98680 D8 -2.08566 0.00000 0.00000 0.00000 0.00000 -2.08566 D9 -0.05722 0.00000 0.00000 0.00000 0.00000 -0.05722 D10 -1.98680 0.00000 0.00000 0.00000 0.00000 -1.98680 D11 2.08566 0.00000 0.00000 0.00000 0.00000 2.08566 D12 0.05722 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.02752 D32 -0.90774 0.00000 0.00000 0.00000 0.00000 -0.90774 D33 1.12418 0.00000 0.00000 0.00000 0.00000 1.12418 D34 0.03617 0.00000 0.00000 0.00000 0.00000 0.03617 D35 2.71085 0.00000 0.00000 0.00000 0.00000 2.71085 D36 -1.95621 0.00000 0.00000 0.00000 0.00000 -1.95621 D37 1.01688 0.00000 0.00000 0.00000 0.00000 1.01688 D38 -1.10290 0.00000 0.00000 0.00000 0.00000 -1.10290 D39 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D40 -1.31391 0.00000 0.00000 0.00000 0.00000 -1.31391 D41 2.84949 0.00000 0.00000 0.00000 0.00000 2.84949 D42 0.81757 0.00000 0.00000 0.00000 0.00000 0.81757 D43 3.02752 0.00000 0.00000 0.00000 0.00000 3.02752 D44 0.90774 0.00000 0.00000 0.00000 0.00000 0.90774 D45 -1.12418 0.00000 0.00000 0.00000 0.00000 -1.12418 D46 1.20927 0.00000 0.00000 0.00000 0.00000 1.20927 D47 -0.50833 0.00000 0.00000 0.00000 0.00000 -0.50833 D48 -1.20927 0.00000 0.00000 0.00000 0.00000 -1.20927 D49 0.50833 0.00000 0.00000 0.00000 0.00000 0.50833 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.96997 0.00000 0.00000 0.00000 0.00000 2.96997 D52 -2.96997 0.00000 0.00000 0.00000 0.00000 -2.96997 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.15998 0.00000 0.00000 0.00000 0.00000 -1.15998 D55 0.61602 0.00000 0.00000 0.00000 0.00000 0.61602 D56 -2.95427 0.00000 0.00000 0.00000 0.00000 -2.95427 D57 1.80818 0.00000 0.00000 0.00000 0.00000 1.80818 D58 -2.69900 0.00000 0.00000 0.00000 0.00000 -2.69900 D59 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D60 1.15998 0.00000 0.00000 0.00000 0.00000 1.15998 D61 -0.61602 0.00000 0.00000 0.00000 0.00000 -0.61602 D62 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 D63 -1.80818 0.00000 0.00000 0.00000 0.00000 -1.80818 D64 2.69900 0.00000 0.00000 0.00000 0.00000 2.69900 D65 -0.01389 0.00000 0.00000 0.00000 0.00000 -0.01389 D66 -1.17332 0.00000 0.00000 0.00000 0.00000 -1.17332 D67 0.98945 0.00000 0.00000 0.00000 0.00000 0.98945 D68 2.99466 0.00000 0.00000 0.00000 0.00000 2.99466 D69 0.58683 0.00000 0.00000 0.00000 0.00000 0.58683 D70 2.74961 0.00000 0.00000 0.00000 0.00000 2.74961 D71 -1.52837 0.00000 0.00000 0.00000 0.00000 -1.52837 D72 -2.95954 0.00000 0.00000 0.00000 0.00000 -2.95954 D73 -0.79676 0.00000 0.00000 0.00000 0.00000 -0.79676 D74 1.20844 0.00000 0.00000 0.00000 0.00000 1.20844 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.15617 0.00000 0.00000 0.00000 0.00000 2.15617 D77 -2.09892 0.00000 0.00000 0.00000 0.00000 -2.09891 D78 -2.15617 0.00000 0.00000 0.00000 0.00000 -2.15617 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 D81 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 D82 -2.02811 0.00000 0.00000 0.00000 0.00000 -2.02810 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 -1.72178 0.00000 0.00000 0.00000 0.00000 -1.72178 D85 0.46336 0.00000 0.00000 0.00000 0.00000 0.46336 D86 2.53228 0.00000 0.00000 0.00000 0.00000 2.53227 D87 1.17332 0.00000 0.00000 0.00000 0.00000 1.17332 D88 -0.58683 0.00000 0.00000 0.00000 0.00000 -0.58683 D89 2.95954 0.00000 0.00000 0.00000 0.00000 2.95954 D90 -0.98945 0.00000 0.00000 0.00000 0.00000 -0.98945 D91 -2.74961 0.00000 0.00000 0.00000 0.00000 -2.74961 D92 0.79676 0.00000 0.00000 0.00000 0.00000 0.79676 D93 -2.99466 0.00000 0.00000 0.00000 0.00000 -2.99466 D94 1.52838 0.00000 0.00000 0.00000 0.00000 1.52837 D95 -1.20844 0.00000 0.00000 0.00000 0.00000 -1.20844 D96 -0.46335 0.00000 0.00000 0.00000 0.00000 -0.46336 D97 1.72179 0.00000 0.00000 0.00000 0.00000 1.72178 D98 -2.53227 0.00000 0.00000 0.00000 0.00000 -2.53227 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.740063D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4524 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4524 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0734 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4124 -DE/DX = 0.0 ! ! R8 R(2,12) 2.1445 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0734 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4124 -DE/DX = 0.0 ! ! R11 R(3,15) 2.1445 -DE/DX = 0.0 ! ! R12 R(4,19) 2.2712 -DE/DX = 0.0 ! ! R13 R(4,20) 2.2712 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4063 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3907 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0853 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3907 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0853 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5074 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0896 -DE/DX = 0.0 ! ! R21 R(13,14) 1.541 -DE/DX = 0.0 ! ! R22 R(13,19) 1.1086 -DE/DX = 0.0 ! ! R23 R(13,23) 1.1101 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5074 -DE/DX = 0.0 ! ! R25 R(14,20) 1.1086 -DE/DX = 0.0 ! ! R26 R(14,22) 1.1101 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0896 -DE/DX = 0.0 ! ! A1 A(4,1,7) 115.8997 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.7401 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.7401 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.2059 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.2059 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.6728 -DE/DX = 0.0 ! ! A7 A(3,2,5) 131.8476 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.2048 -DE/DX = 0.0 ! ! A9 A(3,2,12) 107.7672 -DE/DX = 0.0 ! ! A10 A(5,2,9) 111.2087 -DE/DX = 0.0 ! ! A11 A(5,2,12) 87.8285 -DE/DX = 0.0 ! ! A12 A(9,2,12) 102.6312 -DE/DX = 0.0 ! ! A13 A(2,3,6) 131.8477 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.2048 -DE/DX = 0.0 ! ! A15 A(2,3,15) 107.7671 -DE/DX = 0.0 ! ! A16 A(6,3,8) 111.2087 -DE/DX = 0.0 ! ! A17 A(6,3,15) 87.8283 -DE/DX = 0.0 ! ! A18 A(8,3,15) 102.6313 -DE/DX = 0.0 ! ! A19 A(1,4,19) 103.8273 -DE/DX = 0.0 ! ! A20 A(1,4,20) 103.8272 -DE/DX = 0.0 ! ! A21 A(19,4,20) 61.4473 -DE/DX = 0.0 ! ! A22 A(1,8,3) 107.4022 -DE/DX = 0.0 ! ! A23 A(1,9,2) 107.4022 -DE/DX = 0.0 ! ! A24 A(11,10,15) 117.943 -DE/DX = 0.0 ! ! A25 A(11,10,16) 120.1483 -DE/DX = 0.0 ! ! A26 A(15,10,16) 121.1543 -DE/DX = 0.0 ! ! A27 A(10,11,12) 117.9429 -DE/DX = 0.0 ! ! A28 A(10,11,17) 120.1483 -DE/DX = 0.0 ! ! A29 A(12,11,17) 121.1543 -DE/DX = 0.0 ! ! A30 A(2,12,11) 95.6277 -DE/DX = 0.0 ! ! A31 A(2,12,13) 97.2372 -DE/DX = 0.0 ! ! A32 A(2,12,18) 98.0274 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.1865 -DE/DX = 0.0 ! ! A34 A(11,12,18) 120.6855 -DE/DX = 0.0 ! ! A35 A(13,12,18) 114.8025 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.8075 -DE/DX = 0.0 ! ! A37 A(12,13,19) 109.9046 -DE/DX = 0.0 ! ! A38 A(12,13,23) 107.9311 -DE/DX = 0.0 ! ! A39 A(14,13,19) 110.5898 -DE/DX = 0.0 ! ! A40 A(14,13,23) 109.5656 -DE/DX = 0.0 ! ! A41 A(19,13,23) 105.7649 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.8075 -DE/DX = 0.0 ! ! A43 A(13,14,20) 110.5898 -DE/DX = 0.0 ! ! A44 A(13,14,22) 109.5657 -DE/DX = 0.0 ! ! A45 A(15,14,20) 109.9046 -DE/DX = 0.0 ! ! A46 A(15,14,22) 107.9311 -DE/DX = 0.0 ! ! A47 A(20,14,22) 105.7649 -DE/DX = 0.0 ! ! A48 A(3,15,10) 95.6276 -DE/DX = 0.0 ! ! A49 A(3,15,14) 97.2371 -DE/DX = 0.0 ! ! A50 A(3,15,21) 98.0274 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.1865 -DE/DX = 0.0 ! ! A52 A(10,15,21) 120.6856 -DE/DX = 0.0 ! ! A53 A(14,15,21) 114.8025 -DE/DX = 0.0 ! ! A54 A(4,19,13) 122.991 -DE/DX = 0.0 ! ! A55 A(4,20,14) 122.991 -DE/DX = 0.0 ! ! D1 D(7,1,4,19) 148.2547 -DE/DX = 0.0 ! ! D2 D(7,1,4,20) -148.2546 -DE/DX = 0.0 ! ! D3 D(8,1,4,19) -89.6388 -DE/DX = 0.0 ! ! D4 D(8,1,4,20) -26.1481 -DE/DX = 0.0 ! ! D5 D(9,1,4,19) 26.1482 -DE/DX = 0.0 ! ! D6 D(9,1,4,20) 89.6389 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 113.8353 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -119.4995 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -3.2785 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -113.8352 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 119.4995 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 3.2785 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) -0.0002 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 145.7131 -DE/DX = 0.0 ! ! D15 D(5,2,3,15) -103.5071 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -145.7133 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D18 D(9,2,3,15) 110.7798 -DE/DX = 0.0 ! ! D19 D(12,2,3,6) 103.507 -DE/DX = 0.0 ! ! D20 D(12,2,3,8) -110.7797 -DE/DX = 0.0 ! ! D21 D(12,2,3,15) 0.0001 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -2.0724 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -155.3203 -DE/DX = 0.0 ! ! D24 D(12,2,9,1) 112.0827 -DE/DX = 0.0 ! ! D25 D(3,2,12,11) -58.2632 -DE/DX = 0.0 ! ! D26 D(3,2,12,13) 63.1914 -DE/DX = 0.0 ! ! D27 D(3,2,12,18) 179.6118 -DE/DX = 0.0 ! ! D28 D(5,2,12,11) 75.2814 -DE/DX = 0.0 ! ! D29 D(5,2,12,13) -163.264 -DE/DX = 0.0 ! ! D30 D(5,2,12,18) -46.8436 -DE/DX = 0.0 ! ! D31 D(9,2,12,11) -173.4643 -DE/DX = 0.0 ! ! D32 D(9,2,12,13) -52.0097 -DE/DX = 0.0 ! ! D33 D(9,2,12,18) 64.4107 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 2.0723 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 155.3205 -DE/DX = 0.0 ! ! D36 D(15,3,8,1) -112.0827 -DE/DX = 0.0 ! ! D37 D(2,3,15,10) 58.2631 -DE/DX = 0.0 ! ! D38 D(2,3,15,14) -63.1915 -DE/DX = 0.0 ! ! D39 D(2,3,15,21) -179.6119 -DE/DX = 0.0 ! ! D40 D(6,3,15,10) -75.2815 -DE/DX = 0.0 ! ! D41 D(6,3,15,14) 163.2639 -DE/DX = 0.0 ! ! D42 D(6,3,15,21) 46.8435 -DE/DX = 0.0 ! ! D43 D(8,3,15,10) 173.4642 -DE/DX = 0.0 ! ! D44 D(8,3,15,14) 52.0096 -DE/DX = 0.0 ! ! D45 D(8,3,15,21) -64.4108 -DE/DX = 0.0 ! ! D46 D(1,4,19,13) 69.2861 -DE/DX = 0.0 ! ! D47 D(20,4,19,13) -29.1251 -DE/DX = 0.0 ! ! D48 D(1,4,20,14) -69.2863 -DE/DX = 0.0 ! ! D49 D(19,4,20,14) 29.125 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 170.167 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) -170.1669 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) 0.0 -DE/DX = 0.0 ! ! D54 D(11,10,15,3) -66.4617 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) 35.2954 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) -169.2673 -DE/DX = 0.0 ! ! D57 D(16,10,15,3) 103.6014 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) -154.6415 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) 0.7957 -DE/DX = 0.0 ! ! D60 D(10,11,12,2) 66.4618 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) -35.2955 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) 169.2675 -DE/DX = 0.0 ! ! D63 D(17,11,12,2) -103.6012 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) 154.6414 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) -0.7956 -DE/DX = 0.0 ! ! D66 D(2,12,13,14) -67.2264 -DE/DX = 0.0 ! ! D67 D(2,12,13,19) 56.6916 -DE/DX = 0.0 ! ! D68 D(2,12,13,23) 171.5813 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 33.6231 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 157.541 -DE/DX = 0.0 ! ! D71 D(11,12,13,23) -87.5693 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) -169.569 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -45.651 -DE/DX = 0.0 ! ! D74 D(18,12,13,23) 69.2387 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) -0.0001 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 123.5393 -DE/DX = 0.0 ! ! D77 D(12,13,14,22) -120.259 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -123.5395 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) -0.0001 -DE/DX = 0.0 ! ! D80 D(19,13,14,22) 116.2016 -DE/DX = 0.0 ! ! D81 D(23,13,14,15) 120.2587 -DE/DX = 0.0 ! ! D82 D(23,13,14,20) -116.2019 -DE/DX = 0.0 ! ! D83 D(23,13,14,22) -0.0001 -DE/DX = 0.0 ! ! D84 D(12,13,19,4) -98.6508 -DE/DX = 0.0 ! ! D85 D(14,13,19,4) 26.5485 -DE/DX = 0.0 ! ! D86 D(23,13,19,4) 145.0888 -DE/DX = 0.0 ! ! D87 D(13,14,15,3) 67.2264 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) -33.6228 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) 169.569 -DE/DX = 0.0 ! ! D90 D(20,14,15,3) -56.6915 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -157.5408 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 45.651 -DE/DX = 0.0 ! ! D93 D(22,14,15,3) -171.5812 -DE/DX = 0.0 ! ! D94 D(22,14,15,10) 87.5695 -DE/DX = 0.0 ! ! D95 D(22,14,15,21) -69.2387 -DE/DX = 0.0 ! ! D96 D(13,14,20,4) -26.5482 -DE/DX = 0.0 ! ! D97 D(15,14,20,4) 98.651 -DE/DX = 0.0 ! ! D98 D(22,14,20,4) -145.0885 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415891 0.504458 0.000015 2 6 0 -1.317108 1.205813 -1.354981 3 6 0 -1.317280 -0.195046 -1.355717 4 1 0 0.272931 0.503904 1.088231 5 1 0 -1.577232 1.922380 -2.110700 6 1 0 -1.577583 -0.910756 -2.112185 7 1 0 1.457843 0.504512 -0.346911 8 8 0 -0.248253 -0.660193 -0.558449 9 8 0 -0.247965 1.669859 -0.557225 10 6 0 -3.968967 -0.197606 -1.062078 11 6 0 -3.968791 1.208722 -1.061340 12 6 0 -3.039436 1.859838 -0.257417 13 6 0 -2.648521 1.274754 1.075705 14 6 0 -2.648712 -0.266211 1.074896 15 6 0 -3.039775 -0.849798 -0.258839 16 1 0 -4.563679 -0.742256 -1.788475 17 1 0 -4.563368 1.754282 -1.787165 18 1 0 -2.879919 2.933717 -0.349718 19 1 0 -1.657090 1.664334 1.382742 20 1 0 -1.657377 -0.656360 1.381521 21 1 0 -2.880525 -1.923620 -0.352268 22 1 0 -3.367456 -0.638289 1.834733 23 1 0 -3.367175 1.646211 1.835930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308939 0.000000 3 C 2.308939 1.400859 0.000000 4 H 1.097567 2.998364 2.998364 0.000000 5 H 3.230814 1.073426 2.262977 3.958325 0.000000 6 H 3.230814 2.262978 1.073425 3.958324 2.833136 7 H 1.098190 3.034532 3.034532 1.861089 3.785892 8 O 1.452371 2.293228 1.412381 2.082861 3.293228 9 O 1.452371 1.412381 2.293228 2.082861 2.060097 10 C 4.565951 3.014586 2.667896 4.807249 3.363680 11 C 4.565950 2.667893 3.014586 4.807248 2.707401 12 C 3.720566 2.144483 2.897349 3.823755 2.361484 13 C 3.337827 2.772300 3.137567 3.021465 3.423486 14 C 3.337828 3.137567 2.772301 3.021466 4.010738 15 C 3.720570 2.897352 2.144488 3.823759 3.640521 16 H 5.435910 3.810921 3.320516 5.763780 4.015344 17 H 5.435908 3.320513 3.810920 5.763778 3.008312 18 H 4.109255 2.537437 3.639098 4.232275 2.412645 19 H 2.748545 2.796597 3.327450 2.271193 3.503869 20 H 2.748545 3.327449 2.796595 2.271194 4.341880 21 H 4.109261 3.639101 2.537441 4.232280 4.425197 22 H 4.357267 4.216505 3.818200 3.887710 5.032729 23 H 4.357266 3.818198 4.216504 3.887710 4.342356 6 7 8 9 10 6 H 0.000000 7 H 3.785893 0.000000 8 O 2.060097 2.076548 0.000000 9 O 3.293229 2.076548 2.330053 0.000000 10 C 2.707401 5.518578 3.783033 4.193824 0.000000 11 C 3.363679 5.518576 4.193823 3.783031 1.406328 12 C 3.640517 4.697919 3.772517 2.813945 2.396786 13 C 4.010736 4.413541 3.489379 2.930058 2.912308 14 C 3.423484 4.413542 2.930058 3.489381 2.512854 15 C 2.361485 4.697923 2.813950 3.772521 1.390663 16 H 3.008314 6.315954 4.488052 5.095063 1.085348 17 H 4.015343 6.315952 5.095062 4.488049 2.165394 18 H 4.425194 4.971643 4.459308 2.927043 3.390969 19 H 4.341880 3.746959 3.340131 2.397736 3.845613 20 H 3.503865 3.746959 2.397734 3.340131 3.394860 21 H 2.412646 4.971648 2.927048 4.459313 2.160476 22 H 4.342355 5.417479 3.931568 4.558534 2.991242 23 H 5.032726 5.417478 4.558533 3.931568 3.487158 11 12 13 14 15 11 C 0.000000 12 C 1.390664 0.000000 13 C 2.512854 1.507433 0.000000 14 C 2.912309 2.539254 1.540965 0.000000 15 C 2.396786 2.709636 2.539254 1.507433 0.000000 16 H 2.165394 3.382063 3.992454 3.477443 2.161860 17 H 1.085348 2.161860 3.477443 3.992455 3.382063 18 H 2.160476 1.089579 2.199440 3.510346 3.787981 19 H 3.394861 2.153886 1.108594 2.192051 3.305672 20 H 3.845612 3.305670 2.192051 1.108594 2.153886 21 H 3.390968 3.787981 3.510345 2.199440 1.089579 22 H 3.487161 3.274954 2.180074 1.110129 2.129590 23 H 2.991240 2.129590 1.110129 2.180074 3.274952 16 17 18 19 20 16 H 0.000000 17 H 2.496539 0.000000 18 H 4.291602 2.508250 0.000000 19 H 4.929154 4.301494 2.471449 0.000000 20 H 4.301494 4.929153 4.168987 2.320694 0.000000 21 H 2.508250 4.291602 4.857337 4.168988 2.471449 22 H 3.816988 4.502526 4.215299 2.903742 1.769208 23 H 4.502523 3.816985 2.583051 1.769208 2.903744 21 22 23 21 H 0.000000 22 H 2.583051 0.000000 23 H 4.215297 2.284500 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361344 -0.000002 0.359091 2 6 0 0.628231 0.700432 -0.996236 3 6 0 0.628231 -0.700428 -0.996239 4 1 0 2.218407 -0.000005 1.447310 5 1 0 0.368004 1.416572 -1.752323 6 1 0 0.368001 -1.416564 -1.752329 7 1 0 3.403290 -0.000002 0.012143 8 8 0 1.697332 -1.165027 -0.198750 9 8 0 1.697334 1.165026 -0.198745 10 6 0 -2.023449 -0.703160 -0.702545 11 6 0 -2.023446 0.703168 -0.702542 12 6 0 -1.094155 1.354818 0.101022 13 6 0 -0.703140 0.770479 1.434442 14 6 0 -0.703142 -0.770487 1.434438 15 6 0 -1.094160 -1.354818 0.101016 16 1 0 -2.618109 -1.248263 -1.428645 17 1 0 -2.618105 1.248276 -1.428639 18 1 0 -0.934772 2.428669 0.008156 19 1 0 0.288249 1.160341 1.741254 20 1 0 0.288247 -1.160353 1.741246 21 1 0 -0.934780 -2.428669 0.008144 22 1 0 -1.421824 -1.142255 2.194483 23 1 0 -1.421824 1.142245 2.194488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000300 1.0978065 1.0231862 ********************************************************************** 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.33187 -0.11908 0.00000 -0.34958 0.29621 2 1PX -0.15156 0.02325 0.00000 -0.02437 0.03454 3 1PY 0.00000 0.00000 0.25060 0.00000 0.00000 4 1PZ -0.11792 0.04122 0.00000 -0.04428 0.00186 5 2 C 1S 0.29181 0.07908 0.15746 0.36395 -0.22062 6 1PX 0.13048 -0.09777 0.11556 -0.00271 -0.01709 7 1PY -0.07006 -0.01763 0.11104 -0.07827 0.04171 8 1PZ 0.10478 -0.00691 0.08466 -0.04912 0.00418 9 3 C 1S 0.29181 0.07908 -0.15746 0.36395 -0.22062 10 1PX 0.13048 -0.09778 -0.11555 -0.00271 -0.01709 11 1PY 0.07006 0.01763 0.11104 0.07827 -0.04171 12 1PZ 0.10478 -0.00691 -0.08466 -0.04911 0.00418 13 4 H 1S 0.10829 -0.02762 0.00000 -0.18248 0.12004 14 5 H 1S 0.07241 0.05048 0.06544 0.16180 -0.08342 15 6 H 1S 0.07241 0.05048 -0.06544 0.16180 -0.08341 16 7 H 1S 0.10120 -0.04737 0.00000 -0.15741 0.14581 17 8 O 1S 0.47131 -0.14690 -0.62424 -0.04706 0.05201 18 1PX -0.05742 -0.03528 0.05467 -0.16515 0.14870 19 1PY 0.21080 -0.05206 -0.08858 -0.04778 0.05374 20 1PZ -0.03220 -0.00507 0.03463 -0.15667 0.10293 21 9 O 1S 0.47131 -0.14690 0.62425 -0.04706 0.05201 22 1PX -0.05742 -0.03528 -0.05467 -0.16515 0.14870 23 1PY -0.21080 0.05206 -0.08858 0.04778 -0.05374 24 1PZ -0.03220 -0.00507 -0.03463 -0.15667 0.10293 25 10 C 1S 0.05037 0.35476 -0.01502 0.14091 0.38463 26 1PX 0.02395 0.08928 -0.00891 0.01439 -0.01173 27 1PY 0.00886 0.06370 0.01133 0.03196 0.09504 28 1PZ 0.01353 0.07422 -0.00401 -0.03794 -0.02306 29 11 C 1S 0.05037 0.35476 0.01502 0.14091 0.38463 30 1PX 0.02395 0.08928 0.00891 0.01439 -0.01173 31 1PY -0.00886 -0.06370 0.01133 -0.03196 -0.09504 32 1PZ 0.01353 0.07422 0.00401 -0.03794 -0.02306 33 12 C 1S 0.07568 0.34944 0.04558 -0.01414 0.04374 34 1PX 0.01825 -0.03886 0.01517 -0.02024 -0.12740 35 1PY -0.02592 -0.10882 0.00250 0.00167 -0.03213 36 1PZ 0.00111 0.00650 -0.00276 -0.13298 -0.13712 37 13 C 1S 0.08109 0.32369 0.02501 -0.30791 -0.28368 38 1PX 0.01142 -0.03523 0.00482 -0.00652 -0.03093 39 1PY -0.01308 -0.04998 0.01502 0.05625 0.05012 40 1PZ -0.02366 -0.07932 -0.01047 -0.03812 -0.04063 41 14 C 1S 0.08109 0.32369 -0.02501 -0.30791 -0.28367 42 1PX 0.01142 -0.03523 -0.00482 -0.00652 -0.03093 43 1PY 0.01308 0.04998 0.01502 -0.05625 -0.05012 44 1PZ -0.02366 -0.07932 0.01047 -0.03812 -0.04064 45 15 C 1S 0.07568 0.34944 -0.04558 -0.01414 0.04375 46 1PX 0.01825 -0.03886 -0.01517 -0.02024 -0.12740 47 1PY 0.02592 0.10882 0.00250 -0.00167 0.03213 48 1PZ 0.00111 0.00650 0.00276 -0.13298 -0.13712 49 16 H 1S 0.01265 0.10626 -0.00633 0.06574 0.16452 50 17 H 1S 0.01265 0.10626 0.00633 0.06574 0.16452 51 18 H 1S 0.02719 0.11187 0.02571 0.00010 -0.00057 52 19 H 1S 0.04719 0.11257 0.02051 -0.14378 -0.13428 53 20 H 1S 0.04719 0.11257 -0.02051 -0.14378 -0.13428 54 21 H 1S 0.02719 0.11187 -0.02571 0.00009 -0.00056 55 22 H 1S 0.02515 0.12582 -0.00897 -0.14069 -0.12411 56 23 H 1S 0.02515 0.12582 0.00897 -0.14069 -0.12412 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S 0.00000 0.43115 0.00000 0.00000 0.04224 2 1PX 0.00000 0.09796 0.00000 0.00000 0.02503 3 1PY -0.06684 0.00000 -0.27616 -0.10148 0.00000 4 1PZ 0.00000 0.08085 0.00000 0.00000 0.01772 5 2 C 1S 0.08251 0.26145 0.33697 0.09356 -0.04195 6 1PX -0.05058 -0.11499 0.02722 0.02451 -0.06284 7 1PY 0.05901 -0.21538 0.22901 0.06339 0.08145 8 1PZ 0.00119 -0.11225 -0.03617 0.00896 0.03022 9 3 C 1S -0.08251 0.26145 -0.33697 -0.09356 -0.04195 10 1PX 0.05058 -0.11499 -0.02722 -0.02451 -0.06284 11 1PY 0.05901 0.21538 0.22900 0.06339 -0.08145 12 1PZ -0.00119 -0.11224 0.03617 -0.00896 0.03022 13 4 H 1S 0.00000 0.23109 0.00000 0.00000 0.02118 14 5 H 1S 0.07185 0.10569 0.25180 0.05403 0.01553 15 6 H 1S -0.07185 0.10569 -0.25180 -0.05403 0.01553 16 7 H 1S 0.00000 0.23011 0.00000 0.00000 0.03096 17 8 O 1S 0.09095 -0.37412 0.10978 0.04681 0.03742 18 1PX 0.05512 0.09073 0.28286 0.11639 0.01520 19 1PY 0.02226 0.16765 0.06253 0.02359 -0.03605 20 1PZ 0.02398 0.07009 0.24510 0.06974 0.03434 21 9 O 1S -0.09094 -0.37412 -0.10978 -0.04681 0.03742 22 1PX -0.05511 0.09073 -0.28286 -0.11639 0.01520 23 1PY 0.02226 -0.16765 0.06253 0.02359 0.03605 24 1PZ -0.02398 0.07009 -0.24510 -0.06973 0.03434 25 10 C 1S -0.23771 -0.07765 -0.00975 0.29741 -0.19335 26 1PX -0.07875 0.02542 -0.00871 0.01659 0.17510 27 1PY 0.16944 -0.01739 0.00562 -0.19922 -0.22350 28 1PZ -0.06391 -0.01098 0.02738 -0.01128 0.15041 29 11 C 1S 0.23771 -0.07765 0.00975 -0.29741 -0.19335 30 1PX 0.07875 0.02542 0.00871 -0.01659 0.17510 31 1PY 0.16944 0.01739 0.00562 -0.19922 0.22350 32 1PZ 0.06391 -0.01098 -0.02738 0.01128 0.15041 33 12 C 1S 0.45395 -0.02355 -0.05756 -0.06513 0.36561 34 1PX -0.03381 0.04073 0.02487 0.17617 0.02622 35 1PY 0.01883 -0.00080 0.00321 0.00864 0.13715 36 1PZ 0.00205 -0.01771 -0.11102 0.23802 -0.01592 37 13 C 1S 0.23451 -0.02637 -0.17097 0.31602 -0.15477 38 1PX -0.02802 0.02641 0.01190 0.02754 -0.03888 39 1PY 0.13935 0.00032 -0.09397 0.17132 0.15152 40 1PZ -0.07890 -0.00224 -0.00724 0.03227 -0.19135 41 14 C 1S -0.23452 -0.02637 0.17097 -0.31602 -0.15476 42 1PX 0.02801 0.02641 -0.01191 -0.02754 -0.03888 43 1PY 0.13935 -0.00032 -0.09397 0.17132 -0.15152 44 1PZ 0.07890 -0.00224 0.00724 -0.03227 -0.19135 45 15 C 1S -0.45395 -0.02355 0.05756 0.06513 0.36561 46 1PX 0.03381 0.04073 -0.02487 -0.17617 0.02622 47 1PY 0.01884 0.00080 0.00321 0.00865 -0.13715 48 1PZ -0.00206 -0.01771 0.11102 -0.23802 -0.01592 49 16 H 1S -0.10907 -0.03512 -0.01379 0.19244 -0.13855 50 17 H 1S 0.10907 -0.03512 0.01379 -0.19244 -0.13855 51 18 H 1S 0.21778 -0.00843 -0.01280 -0.01915 0.25249 52 19 H 1S 0.10598 0.00700 -0.09157 0.19323 -0.08798 53 20 H 1S -0.10598 0.00700 0.09157 -0.19323 -0.08798 54 21 H 1S -0.21778 -0.00843 0.01280 0.01915 0.25249 55 22 H 1S -0.11100 -0.02196 0.10082 -0.17611 -0.10277 56 23 H 1S 0.11100 -0.02196 -0.10082 0.17611 -0.10277 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 1 1 C 1S 0.09886 0.01921 -0.03061 0.00000 -0.14286 2 1PX 0.32122 -0.22119 -0.05172 0.00000 -0.31591 3 1PY 0.00000 0.00000 0.00000 0.15656 0.00000 4 1PZ 0.05330 0.41436 -0.23577 0.00000 -0.15186 5 2 C 1S 0.07135 0.01611 -0.04089 0.03966 0.02165 6 1PX -0.05315 -0.09265 0.14227 -0.10805 -0.25465 7 1PY 0.25473 0.06639 -0.09476 0.02867 -0.18047 8 1PZ -0.25139 0.13366 0.03157 -0.05790 -0.20297 9 3 C 1S 0.07135 0.01611 -0.04089 -0.03966 0.02165 10 1PX -0.05315 -0.09265 0.14227 0.10805 -0.25465 11 1PY -0.25473 -0.06639 0.09476 0.02867 0.18047 12 1PZ -0.25139 0.13366 0.03157 0.05790 -0.20296 13 4 H 1S 0.07024 0.30831 -0.16746 0.00000 -0.15715 14 5 H 1S 0.26671 0.00220 -0.09419 0.08635 0.07218 15 6 H 1S 0.26671 0.00220 -0.09419 -0.08635 0.07218 16 7 H 1S 0.23987 -0.20489 -0.00456 0.00000 -0.25918 17 8 O 1S 0.14364 -0.00056 -0.12565 0.02635 0.15320 18 1PX 0.11169 -0.23597 0.02283 -0.12728 0.31777 19 1PY -0.27359 -0.06625 0.21349 -0.04264 -0.00406 20 1PZ -0.09820 0.21830 -0.10825 -0.11791 0.29412 21 9 O 1S 0.14364 -0.00056 -0.12565 -0.02636 0.15320 22 1PX 0.11169 -0.23597 0.02283 0.12728 0.31777 23 1PY 0.27359 0.06625 -0.21349 -0.04264 0.00406 24 1PZ -0.09820 0.21830 -0.10825 0.11791 0.29412 25 10 C 1S 0.01425 0.02937 0.03587 0.23071 -0.01929 26 1PX -0.06884 -0.07036 -0.19175 -0.12891 0.05212 27 1PY -0.06256 -0.03263 -0.19569 -0.13118 -0.06942 28 1PZ -0.11714 -0.16556 -0.15873 -0.10411 -0.04300 29 11 C 1S 0.01425 0.02936 0.03587 -0.23071 -0.01929 30 1PX -0.06884 -0.07036 -0.19175 0.12891 0.05213 31 1PY 0.06256 0.03263 0.19569 -0.13118 0.06942 32 1PZ -0.11714 -0.16556 -0.15873 0.10411 -0.04299 33 12 C 1S -0.02669 -0.01466 0.05583 0.22117 -0.00934 34 1PX 0.01838 0.11316 -0.03104 0.13854 -0.00534 35 1PY 0.12928 0.12153 0.29057 0.17466 0.02455 36 1PZ -0.03991 -0.06276 0.01508 -0.00380 -0.08082 37 13 C 1S 0.03706 -0.02634 0.01675 -0.16837 0.00856 38 1PX 0.01445 0.23285 -0.02051 -0.00302 0.01562 39 1PY 0.03133 0.06319 0.14512 -0.06476 -0.02054 40 1PZ 0.12961 0.02849 0.14808 -0.17460 0.08609 41 14 C 1S 0.03706 -0.02634 0.01675 0.16837 0.00856 42 1PX 0.01445 0.23285 -0.02051 0.00302 0.01562 43 1PY -0.03133 -0.06320 -0.14512 -0.06476 0.02054 44 1PZ 0.12961 0.02849 0.14808 0.17460 0.08609 45 15 C 1S -0.02669 -0.01466 0.05583 -0.22117 -0.00934 46 1PX 0.01838 0.11316 -0.03104 -0.13854 -0.00534 47 1PY -0.12928 -0.12153 -0.29057 0.17466 -0.02455 48 1PZ -0.03991 -0.06276 0.01507 0.00380 -0.08082 49 16 H 1S 0.10089 0.11984 0.21943 0.25447 0.01382 50 17 H 1S 0.10089 0.11984 0.21943 -0.25447 0.01382 51 18 H 1S 0.07860 0.08651 0.20886 0.24496 0.01434 52 19 H 1S 0.05289 0.16720 0.04683 -0.12668 0.02211 53 20 H 1S 0.05289 0.16720 0.04683 0.12668 0.02211 54 21 H 1S 0.07860 0.08651 0.20886 -0.24496 0.01434 55 22 H 1S 0.07537 -0.08124 0.11862 0.17287 0.03353 56 23 H 1S 0.07537 -0.08124 0.11862 -0.17287 0.03353 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 1 1 C 1S 0.00000 -0.04239 -0.00936 0.00000 0.06156 2 1PX 0.00000 0.16947 -0.03564 -0.00001 -0.35319 3 1PY 0.33311 0.00000 0.00000 -0.03268 0.00000 4 1PZ 0.00000 -0.31609 0.06648 0.00000 -0.10018 5 2 C 1S 0.19176 -0.03205 0.03618 -0.03519 -0.06865 6 1PX -0.17346 -0.05623 -0.03750 -0.02211 0.08310 7 1PY 0.11846 -0.01999 -0.06592 -0.00342 0.37828 8 1PZ -0.25297 0.04595 -0.06037 0.03279 -0.18573 9 3 C 1S -0.19176 -0.03205 0.03618 0.03519 -0.06865 10 1PX 0.17346 -0.05623 -0.03750 0.02211 0.08310 11 1PY 0.11845 0.01999 0.06592 -0.00343 -0.37828 12 1PZ 0.25297 0.04595 -0.06037 -0.03280 -0.18573 13 4 H 1S 0.00000 -0.24252 0.03332 0.00000 0.00030 14 5 H 1S 0.31458 -0.03733 0.01935 -0.02164 0.23007 15 6 H 1S -0.31458 -0.03733 0.01935 0.02165 0.23007 16 7 H 1S 0.00000 0.16528 -0.04648 0.00000 -0.20863 17 8 O 1S 0.08270 0.00321 0.04432 -0.01778 -0.12838 18 1PX -0.27871 0.12090 0.04546 0.06776 0.01420 19 1PY -0.12350 0.01066 -0.06046 0.07616 0.29016 20 1PZ -0.16018 -0.06714 0.07990 -0.10102 -0.06309 21 9 O 1S -0.08270 0.00321 0.04432 0.01778 -0.12838 22 1PX 0.27871 0.12090 0.04546 -0.06776 0.01420 23 1PY -0.12350 -0.01066 0.06046 0.07615 -0.29016 24 1PZ 0.16018 -0.06714 0.07990 0.10102 -0.06310 25 10 C 1S -0.05169 0.00179 -0.00946 0.01731 0.01886 26 1PX 0.03366 0.00218 -0.24120 0.18615 0.03790 27 1PY 0.02468 0.11413 0.27990 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0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258255 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.258254 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.080795 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857866 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857866 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870179 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857454 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857454 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870179 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862204 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862204 Mulliken charges: 1 1 C 0.208686 2 C 0.006906 3 C 0.006906 4 H 0.123784 5 H 0.176747 6 H 0.176747 7 H 0.128151 8 O -0.425838 9 O -0.425839 10 C -0.201372 11 C -0.201373 12 C -0.080795 13 C -0.258255 14 C -0.258254 15 C -0.080795 16 H 0.142134 17 H 0.142134 18 H 0.129821 19 H 0.142546 20 H 0.142546 21 H 0.129821 22 H 0.137796 23 H 0.137796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460621 2 C 0.183653 3 C 0.183653 8 O -0.425838 9 O -0.425839 10 C -0.059238 11 C -0.059239 12 C 0.049027 13 C 0.022087 14 C 0.022088 15 C 0.049026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0679 Y= 0.0000 Z= 0.2347 Tot= 0.2443 N-N= 3.833649822401D+02 E-N=-6.904638099395D+02 KE=-3.754907271739D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169897 -1.024693 2 O -1.083890 -1.115494 3 O -1.061952 -0.869014 4 O -0.971860 -0.974434 5 O -0.947496 -0.964104 6 O -0.943818 -0.982712 7 O -0.870944 -0.804202 8 O -0.805742 -0.745587 9 O -0.783582 -0.807156 10 O -0.764682 -0.793702 11 O -0.657742 -0.622428 12 O -0.646370 -0.619383 13 O -0.624523 -0.617283 14 O -0.599625 -0.643697 15 O -0.572008 -0.472067 16 O -0.570925 -0.540384 17 O -0.558002 -0.580341 18 O -0.524324 -0.499592 19 O -0.503387 -0.527381 20 O -0.500863 -0.465160 21 O -0.492315 -0.516471 22 O -0.489802 -0.350447 23 O -0.474262 -0.404819 24 O -0.463245 -0.468009 25 O -0.433057 -0.424586 26 O -0.424104 -0.433301 27 O -0.422743 -0.444425 28 O -0.392719 -0.386260 29 O -0.308197 -0.376310 30 O -0.301897 -0.301093 31 V 0.011602 -0.282774 32 V 0.014579 -0.299755 33 V 0.058980 -0.187662 34 V 0.079002 -0.152301 35 V 0.086245 -0.259063 36 V 0.109594 -0.133740 37 V 0.150529 -0.219136 38 V 0.153201 -0.229132 39 V 0.158996 -0.146477 40 V 0.166129 -0.166938 41 V 0.177834 -0.273431 42 V 0.179295 -0.222141 43 V 0.184520 -0.186227 44 V 0.185229 -0.246042 45 V 0.194131 -0.229544 46 V 0.202625 -0.265678 47 V 0.207601 -0.260454 48 V 0.208744 -0.242834 49 V 0.213923 -0.269469 50 V 0.217960 -0.266528 51 V 0.223407 -0.252214 52 V 0.230723 -0.264172 53 V 0.234484 -0.249921 54 V 0.237109 -0.260399 55 V 0.239252 -0.215195 56 V 0.239902 -0.249481 Total kinetic energy from orbitals=-3.754907271739D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C9H12O2|TK1414|24-Nov-2016 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.4158910457,0 .504458158,0.0000149375|C,-1.3171081973,1.2058131105,-1.3549810223|C,- 1.3172804434,-0.1950461379,-1.3557167326|H,0.2729311028,0.5039044813,1 .0882311624|H,-1.5772318799,1.9223797686,-2.1106996108|H,-1.5775830757 ,-0.9107556557,-2.1121852912|H,1.4578433501,0.5045115015,-0.3469111223 |O,-0.2482527754,-0.6601934843,-0.5584485578|O,-0.2479649486,1.6698593 509,-0.5572254991|C,-3.9689665393,-0.1976063814,-1.0620784337|C,-3.968 7910838,1.2087215041,-1.0613404507|C,-3.0394361717,1.8598377929,-0.257 4174299|C,-2.6485213339,1.2747537543,1.0757050836|C,-2.6487123781,-0.2 662114515,1.0748960524|C,-3.039775134,-0.8497982454,-0.2588390396|H,-4 .5636794574,-0.7422564681,-1.7884752903|H,-4.5633681585,1.7542822627,- 1.787164812|H,-2.8799194792,2.9337172265,-0.3497182955|H,-1.6570904212 ,1.6643342275,1.3827416361|H,-1.6573772464,-0.6563598272,1.3815208747| H,-2.8805249558,-1.9236195382,-0.3522683253|H,-3.3674558446,-0.6382886 609,1.8347328002|H,-3.3671746343,1.6462109816,1.8359303661||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.005433|RMSD=6.923e-009|RMSF=3.185e-008| Dipole=0.0267114,-0.0000526,0.0923281|PG=C01 [X(C9H12O2)]||@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 17:46:14 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tk1414\Year 3\Comp labs\tk1414ex2exotsmos.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4158910457,0.504458158,0.0000149375 C,0,-1.3171081973,1.2058131105,-1.3549810223 C,0,-1.3172804434,-0.1950461379,-1.3557167326 H,0,0.2729311028,0.5039044813,1.0882311624 H,0,-1.5772318799,1.9223797686,-2.1106996108 H,0,-1.5775830757,-0.9107556557,-2.1121852912 H,0,1.4578433501,0.5045115015,-0.3469111223 O,0,-0.2482527754,-0.6601934843,-0.5584485578 O,0,-0.2479649486,1.6698593509,-0.5572254991 C,0,-3.9689665393,-0.1976063814,-1.0620784337 C,0,-3.9687910838,1.2087215041,-1.0613404507 C,0,-3.0394361717,1.8598377929,-0.2574174299 C,0,-2.6485213339,1.2747537543,1.0757050836 C,0,-2.6487123781,-0.2662114515,1.0748960524 C,0,-3.039775134,-0.8497982454,-0.2588390396 H,0,-4.5636794574,-0.7422564681,-1.7884752903 H,0,-4.5633681585,1.7542822627,-1.787164812 H,0,-2.8799194792,2.9337172265,-0.3497182955 H,0,-1.6570904212,1.6643342275,1.3827416361 H,0,-1.6573772464,-0.6563598272,1.3815208747 H,0,-2.8805249558,-1.9236195382,-0.3522683253 H,0,-3.3674558446,-0.6382886609,1.8347328002 H,0,-3.3671746343,1.6462109816,1.8359303661 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4124 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.1445 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.1445 calculate D2E/DX2 analytically ! ! R12 R(4,19) 2.2712 calculate D2E/DX2 analytically ! ! R13 R(4,20) 2.2712 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4063 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3907 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3907 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0853 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5074 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.541 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.1086 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5074 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.1086 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.1101 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.8997 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7401 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7401 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.2059 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.2059 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6728 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.8476 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2048 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 107.7672 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.2087 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 87.8285 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 102.6312 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.8477 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2048 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 107.7671 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.2087 calculate D2E/DX2 analytically ! ! A17 A(6,3,15) 87.8283 calculate D2E/DX2 analytically ! ! A18 A(8,3,15) 102.6313 calculate D2E/DX2 analytically ! ! A19 A(1,4,19) 103.8273 calculate D2E/DX2 analytically ! ! A20 A(1,4,20) 103.8272 calculate D2E/DX2 analytically ! ! A21 A(19,4,20) 61.4473 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.4022 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.4022 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 117.943 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 120.1483 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 121.1543 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 117.9429 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 120.1483 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 121.1543 calculate D2E/DX2 analytically ! ! A30 A(2,12,11) 95.6277 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 97.2372 calculate D2E/DX2 analytically ! ! A32 A(2,12,18) 98.0274 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.1865 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 120.6855 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 114.8025 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.8075 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 109.9046 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 107.9311 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 110.5898 calculate D2E/DX2 analytically ! ! A40 A(14,13,23) 109.5656 calculate D2E/DX2 analytically ! ! A41 A(19,13,23) 105.7649 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.8075 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 110.5898 calculate D2E/DX2 analytically ! ! A44 A(13,14,22) 109.5657 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 109.9046 calculate D2E/DX2 analytically ! ! A46 A(15,14,22) 107.9311 calculate D2E/DX2 analytically ! ! A47 A(20,14,22) 105.7649 calculate D2E/DX2 analytically ! ! A48 A(3,15,10) 95.6276 calculate D2E/DX2 analytically ! ! A49 A(3,15,14) 97.2371 calculate D2E/DX2 analytically ! ! A50 A(3,15,21) 98.0274 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.1865 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 120.6856 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 114.8025 calculate D2E/DX2 analytically ! ! A54 A(4,19,13) 122.991 calculate D2E/DX2 analytically ! ! A55 A(4,20,14) 122.991 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,19) 148.2547 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,20) -148.2546 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,19) -89.6388 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,20) -26.1481 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,19) 26.1482 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,20) 89.6389 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 113.8353 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -119.4995 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -3.2785 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -113.8352 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 119.4995 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 3.2785 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) -0.0002 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 145.7131 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,15) -103.5071 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -145.7133 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0001 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,15) 110.7798 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,6) 103.507 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,8) -110.7797 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,15) 0.0001 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -2.0724 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -155.3203 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,1) 112.0827 calculate D2E/DX2 analytically ! ! D25 D(3,2,12,11) -58.2632 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,13) 63.1914 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,18) 179.6118 calculate D2E/DX2 analytically ! ! D28 D(5,2,12,11) 75.2814 calculate D2E/DX2 analytically ! ! D29 D(5,2,12,13) -163.264 calculate D2E/DX2 analytically ! ! D30 D(5,2,12,18) -46.8436 calculate D2E/DX2 analytically ! ! D31 D(9,2,12,11) -173.4643 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,13) -52.0097 calculate D2E/DX2 analytically ! ! D33 D(9,2,12,18) 64.4107 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 2.0723 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 155.3205 calculate D2E/DX2 analytically ! ! D36 D(15,3,8,1) -112.0827 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,10) 58.2631 calculate D2E/DX2 analytically ! ! D38 D(2,3,15,14) -63.1915 calculate D2E/DX2 analytically ! ! D39 D(2,3,15,21) -179.6119 calculate D2E/DX2 analytically ! ! D40 D(6,3,15,10) -75.2815 calculate D2E/DX2 analytically ! ! D41 D(6,3,15,14) 163.2639 calculate D2E/DX2 analytically ! ! D42 D(6,3,15,21) 46.8435 calculate D2E/DX2 analytically ! ! D43 D(8,3,15,10) 173.4642 calculate D2E/DX2 analytically ! ! D44 D(8,3,15,14) 52.0096 calculate D2E/DX2 analytically ! ! D45 D(8,3,15,21) -64.4108 calculate D2E/DX2 analytically ! ! D46 D(1,4,19,13) 69.2861 calculate D2E/DX2 analytically ! ! D47 D(20,4,19,13) -29.1251 calculate D2E/DX2 analytically ! ! D48 D(1,4,20,14) -69.2863 calculate D2E/DX2 analytically ! ! D49 D(19,4,20,14) 29.125 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 170.167 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) -170.1669 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) 0.0 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,3) -66.4617 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) 35.2954 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) -169.2673 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,3) 103.6014 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) -154.6415 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) 0.7957 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,2) 66.4618 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) -35.2955 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) 169.2675 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,2) -103.6012 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) 154.6414 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) -0.7956 calculate D2E/DX2 analytically ! ! D66 D(2,12,13,14) -67.2264 calculate D2E/DX2 analytically ! ! D67 D(2,12,13,19) 56.6916 calculate D2E/DX2 analytically ! ! D68 D(2,12,13,23) 171.5813 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 33.6231 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 157.541 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,23) -87.5693 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) -169.569 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -45.651 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,23) 69.2387 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) -0.0001 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 123.5393 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,22) -120.259 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -123.5395 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) -0.0001 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,22) 116.2016 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,15) 120.2587 calculate D2E/DX2 analytically ! ! D82 D(23,13,14,20) -116.2019 calculate D2E/DX2 analytically ! ! D83 D(23,13,14,22) -0.0001 calculate D2E/DX2 analytically ! ! D84 D(12,13,19,4) -98.6508 calculate D2E/DX2 analytically ! ! D85 D(14,13,19,4) 26.5485 calculate D2E/DX2 analytically ! ! D86 D(23,13,19,4) 145.0888 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,3) 67.2264 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) -33.6228 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) 169.569 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,3) -56.6915 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -157.5408 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 45.651 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,3) -171.5812 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,10) 87.5695 calculate D2E/DX2 analytically ! ! D95 D(22,14,15,21) -69.2387 calculate D2E/DX2 analytically ! ! D96 D(13,14,20,4) -26.5482 calculate D2E/DX2 analytically ! ! D97 D(15,14,20,4) 98.651 calculate D2E/DX2 analytically ! ! D98 D(22,14,20,4) -145.0885 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 0.415891 0.504458 0.000015 2 6 0 -1.317108 1.205813 -1.354981 3 6 0 -1.317280 -0.195046 -1.355717 4 1 0 0.272931 0.503904 1.088231 5 1 0 -1.577232 1.922380 -2.110700 6 1 0 -1.577583 -0.910756 -2.112185 7 1 0 1.457843 0.504512 -0.346911 8 8 0 -0.248253 -0.660193 -0.558449 9 8 0 -0.247965 1.669859 -0.557225 10 6 0 -3.968967 -0.197606 -1.062078 11 6 0 -3.968791 1.208722 -1.061340 12 6 0 -3.039436 1.859838 -0.257417 13 6 0 -2.648521 1.274754 1.075705 14 6 0 -2.648712 -0.266211 1.074896 15 6 0 -3.039775 -0.849798 -0.258839 16 1 0 -4.563679 -0.742256 -1.788475 17 1 0 -4.563368 1.754282 -1.787165 18 1 0 -2.879919 2.933717 -0.349718 19 1 0 -1.657090 1.664334 1.382742 20 1 0 -1.657377 -0.656360 1.381521 21 1 0 -2.880525 -1.923620 -0.352268 22 1 0 -3.367456 -0.638289 1.834733 23 1 0 -3.367175 1.646211 1.835930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308939 0.000000 3 C 2.308939 1.400859 0.000000 4 H 1.097567 2.998364 2.998364 0.000000 5 H 3.230814 1.073426 2.262977 3.958325 0.000000 6 H 3.230814 2.262978 1.073425 3.958324 2.833136 7 H 1.098190 3.034532 3.034532 1.861089 3.785892 8 O 1.452371 2.293228 1.412381 2.082861 3.293228 9 O 1.452371 1.412381 2.293228 2.082861 2.060097 10 C 4.565951 3.014586 2.667896 4.807249 3.363680 11 C 4.565950 2.667893 3.014586 4.807248 2.707401 12 C 3.720566 2.144483 2.897349 3.823755 2.361484 13 C 3.337827 2.772300 3.137567 3.021465 3.423486 14 C 3.337828 3.137567 2.772301 3.021466 4.010738 15 C 3.720570 2.897352 2.144488 3.823759 3.640521 16 H 5.435910 3.810921 3.320516 5.763780 4.015344 17 H 5.435908 3.320513 3.810920 5.763778 3.008312 18 H 4.109255 2.537437 3.639098 4.232275 2.412645 19 H 2.748545 2.796597 3.327450 2.271193 3.503869 20 H 2.748545 3.327449 2.796595 2.271194 4.341880 21 H 4.109261 3.639101 2.537441 4.232280 4.425197 22 H 4.357267 4.216505 3.818200 3.887710 5.032729 23 H 4.357266 3.818198 4.216504 3.887710 4.342356 6 7 8 9 10 6 H 0.000000 7 H 3.785893 0.000000 8 O 2.060097 2.076548 0.000000 9 O 3.293229 2.076548 2.330053 0.000000 10 C 2.707401 5.518578 3.783033 4.193824 0.000000 11 C 3.363679 5.518576 4.193823 3.783031 1.406328 12 C 3.640517 4.697919 3.772517 2.813945 2.396786 13 C 4.010736 4.413541 3.489379 2.930058 2.912308 14 C 3.423484 4.413542 2.930058 3.489381 2.512854 15 C 2.361485 4.697923 2.813950 3.772521 1.390663 16 H 3.008314 6.315954 4.488052 5.095063 1.085348 17 H 4.015343 6.315952 5.095062 4.488049 2.165394 18 H 4.425194 4.971643 4.459308 2.927043 3.390969 19 H 4.341880 3.746959 3.340131 2.397736 3.845613 20 H 3.503865 3.746959 2.397734 3.340131 3.394860 21 H 2.412646 4.971648 2.927048 4.459313 2.160476 22 H 4.342355 5.417479 3.931568 4.558534 2.991242 23 H 5.032726 5.417478 4.558533 3.931568 3.487158 11 12 13 14 15 11 C 0.000000 12 C 1.390664 0.000000 13 C 2.512854 1.507433 0.000000 14 C 2.912309 2.539254 1.540965 0.000000 15 C 2.396786 2.709636 2.539254 1.507433 0.000000 16 H 2.165394 3.382063 3.992454 3.477443 2.161860 17 H 1.085348 2.161860 3.477443 3.992455 3.382063 18 H 2.160476 1.089579 2.199440 3.510346 3.787981 19 H 3.394861 2.153886 1.108594 2.192051 3.305672 20 H 3.845612 3.305670 2.192051 1.108594 2.153886 21 H 3.390968 3.787981 3.510345 2.199440 1.089579 22 H 3.487161 3.274954 2.180074 1.110129 2.129590 23 H 2.991240 2.129590 1.110129 2.180074 3.274952 16 17 18 19 20 16 H 0.000000 17 H 2.496539 0.000000 18 H 4.291602 2.508250 0.000000 19 H 4.929154 4.301494 2.471449 0.000000 20 H 4.301494 4.929153 4.168987 2.320694 0.000000 21 H 2.508250 4.291602 4.857337 4.168988 2.471449 22 H 3.816988 4.502526 4.215299 2.903742 1.769208 23 H 4.502523 3.816985 2.583051 1.769208 2.903744 21 22 23 21 H 0.000000 22 H 2.583051 0.000000 23 H 4.215297 2.284500 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361344 -0.000002 0.359091 2 6 0 0.628231 0.700432 -0.996236 3 6 0 0.628231 -0.700428 -0.996239 4 1 0 2.218407 -0.000005 1.447310 5 1 0 0.368004 1.416572 -1.752323 6 1 0 0.368001 -1.416564 -1.752329 7 1 0 3.403290 -0.000002 0.012143 8 8 0 1.697332 -1.165027 -0.198750 9 8 0 1.697334 1.165026 -0.198745 10 6 0 -2.023449 -0.703160 -0.702545 11 6 0 -2.023446 0.703168 -0.702542 12 6 0 -1.094155 1.354818 0.101022 13 6 0 -0.703140 0.770479 1.434442 14 6 0 -0.703142 -0.770487 1.434438 15 6 0 -1.094160 -1.354818 0.101016 16 1 0 -2.618109 -1.248263 -1.428645 17 1 0 -2.618105 1.248276 -1.428639 18 1 0 -0.934772 2.428669 0.008156 19 1 0 0.288249 1.160341 1.741254 20 1 0 0.288247 -1.160353 1.741246 21 1 0 -0.934780 -2.428669 0.008144 22 1 0 -1.421824 -1.142255 2.194483 23 1 0 -1.421824 1.142245 2.194488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000300 1.0978065 1.0231862 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.462294391132 -0.000003681230 0.678583381922 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.187184878285 1.323624548081 -1.882612449739 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.187184844729 -1.323616167190 -1.882619730787 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 4.192181640944 -0.000008842153 2.735019854891 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 0.695426518365 2.676932568394 -3.311410720083 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.695421082451 -2.676918258263 -3.311421212695 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 6.431285389962 -0.000003303328 0.022947588604 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 3.207493388837 -2.201581657823 -0.375583857207 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 3.207495956803 2.201580715970 -0.375572975259 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -3.823763630143 -1.328780500358 -1.327618016239 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -3.823758802171 1.328794442862 -1.327611839513 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -2.067652621090 2.560235330617 0.190903274630 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 -1.328742926883 1.455993850248 2.710701780482 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 -1.328745932536 -1.456008792731 2.710694263805 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 -2.067663631910 -2.560235446407 0.190891932456 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 -4.947509821876 -2.358875166367 -2.699748077005 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 -4.947501577998 2.358900001565 -2.699736360522 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -1.766462863759 4.589519003515 0.015413535651 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 0.544711366603 2.192727610713 3.290493462707 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 0.544708516796 -2.192749230980 3.290477682490 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 -1.766478534166 -4.589518553113 0.015390124053 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -2.686858273561 -2.158549549729 4.146972759622 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -2.686857625366 2.158529751213 4.146980439925 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 383.3649822401 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: "\\icnas3.cc.ic.ac.uk\tk1414\Year 3\Comp labs\tk1414ex2exotsmos.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) = -0.543300779572E-02 A.U. after 2 cycles NFock= 1 Conv=0.47D-09 -V/T= 0.9999 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=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.73D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.32 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.33187 -0.11908 0.00000 -0.34958 0.29621 2 1PX -0.15156 0.02325 0.00000 -0.02437 0.03454 3 1PY 0.00000 0.00000 0.25060 0.00000 0.00000 4 1PZ -0.11792 0.04122 0.00000 -0.04428 0.00186 5 2 C 1S 0.29181 0.07908 0.15746 0.36395 -0.22062 6 1PX 0.13048 -0.09777 0.11556 -0.00271 -0.01709 7 1PY -0.07006 -0.01763 0.11104 -0.07827 0.04171 8 1PZ 0.10478 -0.00691 0.08466 -0.04912 0.00418 9 3 C 1S 0.29181 0.07908 -0.15746 0.36395 -0.22062 10 1PX 0.13048 -0.09778 -0.11555 -0.00271 -0.01709 11 1PY 0.07006 0.01763 0.11104 0.07827 -0.04171 12 1PZ 0.10478 -0.00691 -0.08466 -0.04911 0.00418 13 4 H 1S 0.10829 -0.02762 0.00000 -0.18248 0.12004 14 5 H 1S 0.07241 0.05048 0.06544 0.16180 -0.08342 15 6 H 1S 0.07241 0.05048 -0.06544 0.16180 -0.08341 16 7 H 1S 0.10120 -0.04737 0.00000 -0.15741 0.14581 17 8 O 1S 0.47131 -0.14690 -0.62424 -0.04706 0.05201 18 1PX -0.05742 -0.03528 0.05467 -0.16515 0.14870 19 1PY 0.21080 -0.05206 -0.08858 -0.04778 0.05374 20 1PZ -0.03220 -0.00507 0.03463 -0.15667 0.10293 21 9 O 1S 0.47131 -0.14690 0.62425 -0.04706 0.05201 22 1PX -0.05742 -0.03528 -0.05467 -0.16515 0.14870 23 1PY -0.21080 0.05206 -0.08858 0.04778 -0.05374 24 1PZ -0.03220 -0.00507 -0.03463 -0.15667 0.10293 25 10 C 1S 0.05037 0.35476 -0.01502 0.14091 0.38463 26 1PX 0.02395 0.08928 -0.00891 0.01439 -0.01173 27 1PY 0.00886 0.06370 0.01133 0.03196 0.09504 28 1PZ 0.01353 0.07422 -0.00401 -0.03794 -0.02306 29 11 C 1S 0.05037 0.35476 0.01502 0.14091 0.38463 30 1PX 0.02395 0.08928 0.00891 0.01439 -0.01173 31 1PY -0.00886 -0.06370 0.01133 -0.03196 -0.09504 32 1PZ 0.01353 0.07422 0.00401 -0.03794 -0.02306 33 12 C 1S 0.07568 0.34944 0.04558 -0.01414 0.04374 34 1PX 0.01825 -0.03886 0.01517 -0.02024 -0.12740 35 1PY -0.02592 -0.10882 0.00250 0.00167 -0.03213 36 1PZ 0.00111 0.00650 -0.00276 -0.13298 -0.13712 37 13 C 1S 0.08109 0.32369 0.02501 -0.30791 -0.28368 38 1PX 0.01142 -0.03523 0.00482 -0.00652 -0.03093 39 1PY -0.01308 -0.04998 0.01502 0.05625 0.05012 40 1PZ -0.02366 -0.07932 -0.01047 -0.03812 -0.04063 41 14 C 1S 0.08109 0.32369 -0.02501 -0.30791 -0.28367 42 1PX 0.01142 -0.03523 -0.00482 -0.00652 -0.03093 43 1PY 0.01308 0.04998 0.01502 -0.05625 -0.05012 44 1PZ -0.02366 -0.07932 0.01047 -0.03812 -0.04064 45 15 C 1S 0.07568 0.34944 -0.04558 -0.01414 0.04375 46 1PX 0.01825 -0.03886 -0.01517 -0.02024 -0.12740 47 1PY 0.02592 0.10882 0.00250 -0.00167 0.03213 48 1PZ 0.00111 0.00650 0.00276 -0.13298 -0.13712 49 16 H 1S 0.01265 0.10626 -0.00633 0.06574 0.16452 50 17 H 1S 0.01265 0.10626 0.00633 0.06574 0.16452 51 18 H 1S 0.02719 0.11187 0.02571 0.00010 -0.00057 52 19 H 1S 0.04719 0.11257 0.02051 -0.14378 -0.13428 53 20 H 1S 0.04719 0.11257 -0.02051 -0.14378 -0.13428 54 21 H 1S 0.02719 0.11187 -0.02571 0.00009 -0.00056 55 22 H 1S 0.02515 0.12582 -0.00897 -0.14069 -0.12411 56 23 H 1S 0.02515 0.12582 0.00897 -0.14069 -0.12412 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S 0.00000 0.43115 0.00000 0.00000 0.04224 2 1PX 0.00000 0.09796 0.00000 0.00000 0.02503 3 1PY -0.06684 0.00000 -0.27616 -0.10148 0.00000 4 1PZ 0.00000 0.08085 0.00000 0.00000 0.01772 5 2 C 1S 0.08251 0.26145 0.33697 0.09356 -0.04195 6 1PX -0.05058 -0.11499 0.02722 0.02451 -0.06284 7 1PY 0.05901 -0.21538 0.22901 0.06339 0.08145 8 1PZ 0.00119 -0.11225 -0.03617 0.00896 0.03022 9 3 C 1S -0.08251 0.26145 -0.33697 -0.09356 -0.04195 10 1PX 0.05058 -0.11499 -0.02722 -0.02451 -0.06284 11 1PY 0.05901 0.21538 0.22900 0.06339 -0.08145 12 1PZ -0.00119 -0.11224 0.03617 -0.00896 0.03022 13 4 H 1S 0.00000 0.23109 0.00000 0.00000 0.02118 14 5 H 1S 0.07185 0.10569 0.25180 0.05403 0.01553 15 6 H 1S -0.07185 0.10569 -0.25180 -0.05403 0.01553 16 7 H 1S 0.00000 0.23011 0.00000 0.00000 0.03096 17 8 O 1S 0.09095 -0.37412 0.10978 0.04681 0.03742 18 1PX 0.05512 0.09073 0.28286 0.11639 0.01520 19 1PY 0.02226 0.16765 0.06253 0.02359 -0.03605 20 1PZ 0.02398 0.07009 0.24510 0.06974 0.03434 21 9 O 1S -0.09094 -0.37412 -0.10978 -0.04681 0.03742 22 1PX -0.05511 0.09073 -0.28286 -0.11639 0.01520 23 1PY 0.02226 -0.16765 0.06253 0.02359 0.03605 24 1PZ -0.02398 0.07009 -0.24510 -0.06973 0.03434 25 10 C 1S -0.23771 -0.07765 -0.00975 0.29741 -0.19335 26 1PX -0.07875 0.02542 -0.00871 0.01659 0.17510 27 1PY 0.16944 -0.01739 0.00562 -0.19922 -0.22350 28 1PZ -0.06391 -0.01098 0.02738 -0.01128 0.15041 29 11 C 1S 0.23771 -0.07765 0.00975 -0.29741 -0.19335 30 1PX 0.07875 0.02542 0.00871 -0.01659 0.17510 31 1PY 0.16944 0.01739 0.00562 -0.19922 0.22350 32 1PZ 0.06391 -0.01098 -0.02738 0.01128 0.15041 33 12 C 1S 0.45395 -0.02355 -0.05756 -0.06513 0.36561 34 1PX -0.03381 0.04073 0.02487 0.17617 0.02622 35 1PY 0.01883 -0.00080 0.00321 0.00864 0.13715 36 1PZ 0.00205 -0.01771 -0.11102 0.23802 -0.01592 37 13 C 1S 0.23451 -0.02637 -0.17097 0.31602 -0.15477 38 1PX -0.02802 0.02641 0.01190 0.02754 -0.03888 39 1PY 0.13935 0.00032 -0.09397 0.17132 0.15152 40 1PZ -0.07890 -0.00224 -0.00724 0.03227 -0.19135 41 14 C 1S -0.23452 -0.02637 0.17097 -0.31602 -0.15476 42 1PX 0.02801 0.02641 -0.01191 -0.02754 -0.03888 43 1PY 0.13935 -0.00032 -0.09397 0.17132 -0.15152 44 1PZ 0.07890 -0.00224 0.00724 -0.03227 -0.19135 45 15 C 1S -0.45395 -0.02355 0.05756 0.06513 0.36561 46 1PX 0.03381 0.04073 -0.02487 -0.17617 0.02622 47 1PY 0.01884 0.00080 0.00321 0.00865 -0.13715 48 1PZ -0.00206 -0.01771 0.11102 -0.23802 -0.01592 49 16 H 1S -0.10907 -0.03512 -0.01379 0.19244 -0.13855 50 17 H 1S 0.10907 -0.03512 0.01379 -0.19244 -0.13855 51 18 H 1S 0.21778 -0.00843 -0.01280 -0.01915 0.25249 52 19 H 1S 0.10598 0.00700 -0.09157 0.19323 -0.08798 53 20 H 1S -0.10598 0.00700 0.09157 -0.19323 -0.08798 54 21 H 1S -0.21778 -0.00843 0.01280 0.01915 0.25249 55 22 H 1S -0.11100 -0.02196 0.10082 -0.17611 -0.10277 56 23 H 1S 0.11100 -0.02196 -0.10082 0.17611 -0.10277 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 1 1 C 1S 0.09886 0.01921 -0.03061 0.00000 -0.14286 2 1PX 0.32122 -0.22119 -0.05172 0.00000 -0.31591 3 1PY 0.00000 0.00000 0.00000 0.15656 0.00000 4 1PZ 0.05330 0.41436 -0.23577 0.00000 -0.15186 5 2 C 1S 0.07135 0.01611 -0.04089 0.03966 0.02165 6 1PX -0.05315 -0.09265 0.14227 -0.10805 -0.25465 7 1PY 0.25473 0.06639 -0.09476 0.02867 -0.18047 8 1PZ -0.25139 0.13366 0.03157 -0.05790 -0.20297 9 3 C 1S 0.07135 0.01611 -0.04089 -0.03966 0.02165 10 1PX -0.05315 -0.09265 0.14227 0.10805 -0.25465 11 1PY -0.25473 -0.06639 0.09476 0.02867 0.18047 12 1PZ -0.25139 0.13366 0.03157 0.05790 -0.20296 13 4 H 1S 0.07024 0.30831 -0.16746 0.00000 -0.15715 14 5 H 1S 0.26671 0.00220 -0.09419 0.08635 0.07218 15 6 H 1S 0.26671 0.00220 -0.09419 -0.08635 0.07218 16 7 H 1S 0.23987 -0.20489 -0.00456 0.00000 -0.25918 17 8 O 1S 0.14364 -0.00056 -0.12565 0.02635 0.15320 18 1PX 0.11169 -0.23597 0.02283 -0.12728 0.31777 19 1PY -0.27359 -0.06625 0.21349 -0.04264 -0.00406 20 1PZ -0.09820 0.21830 -0.10825 -0.11791 0.29412 21 9 O 1S 0.14364 -0.00056 -0.12565 -0.02636 0.15320 22 1PX 0.11169 -0.23597 0.02283 0.12728 0.31777 23 1PY 0.27359 0.06625 -0.21349 -0.04264 0.00406 24 1PZ -0.09820 0.21830 -0.10825 0.11791 0.29412 25 10 C 1S 0.01425 0.02937 0.03587 0.23071 -0.01929 26 1PX -0.06884 -0.07036 -0.19175 -0.12891 0.05212 27 1PY -0.06256 -0.03263 -0.19569 -0.13118 -0.06942 28 1PZ -0.11714 -0.16556 -0.15873 -0.10411 -0.04300 29 11 C 1S 0.01425 0.02936 0.03587 -0.23071 -0.01929 30 1PX -0.06884 -0.07036 -0.19175 0.12891 0.05213 31 1PY 0.06256 0.03263 0.19569 -0.13118 0.06942 32 1PZ -0.11714 -0.16556 -0.15873 0.10411 -0.04299 33 12 C 1S -0.02669 -0.01466 0.05583 0.22117 -0.00934 34 1PX 0.01838 0.11316 -0.03104 0.13854 -0.00534 35 1PY 0.12928 0.12153 0.29057 0.17466 0.02455 36 1PZ -0.03991 -0.06276 0.01508 -0.00380 -0.08082 37 13 C 1S 0.03706 -0.02634 0.01675 -0.16837 0.00856 38 1PX 0.01445 0.23285 -0.02051 -0.00302 0.01562 39 1PY 0.03133 0.06319 0.14512 -0.06476 -0.02054 40 1PZ 0.12961 0.02849 0.14808 -0.17460 0.08609 41 14 C 1S 0.03706 -0.02634 0.01675 0.16837 0.00856 42 1PX 0.01445 0.23285 -0.02051 0.00302 0.01562 43 1PY -0.03133 -0.06320 -0.14512 -0.06476 0.02054 44 1PZ 0.12961 0.02849 0.14808 0.17460 0.08609 45 15 C 1S -0.02669 -0.01466 0.05583 -0.22117 -0.00934 46 1PX 0.01838 0.11316 -0.03104 -0.13854 -0.00534 47 1PY -0.12928 -0.12153 -0.29057 0.17466 -0.02455 48 1PZ -0.03991 -0.06276 0.01507 0.00380 -0.08082 49 16 H 1S 0.10089 0.11984 0.21943 0.25447 0.01382 50 17 H 1S 0.10089 0.11984 0.21943 -0.25447 0.01382 51 18 H 1S 0.07860 0.08651 0.20886 0.24496 0.01434 52 19 H 1S 0.05289 0.16720 0.04683 -0.12668 0.02211 53 20 H 1S 0.05289 0.16720 0.04683 0.12668 0.02211 54 21 H 1S 0.07860 0.08651 0.20886 -0.24496 0.01434 55 22 H 1S 0.07537 -0.08124 0.11862 0.17287 0.03353 56 23 H 1S 0.07537 -0.08124 0.11862 -0.17287 0.03353 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 1 1 C 1S 0.00000 -0.04239 -0.00936 0.00000 0.06156 2 1PX 0.00000 0.16947 -0.03564 -0.00001 -0.35319 3 1PY 0.33311 0.00000 0.00000 -0.03268 0.00000 4 1PZ 0.00000 -0.31609 0.06648 0.00000 -0.10018 5 2 C 1S 0.19176 -0.03205 0.03618 -0.03519 -0.06865 6 1PX -0.17346 -0.05623 -0.03750 -0.02211 0.08310 7 1PY 0.11846 -0.01999 -0.06592 -0.00342 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0.00000 0.00000 0.00000 0.00000 0.85787 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.87018 52 19 H 1S 0.00000 0.85745 53 20 H 1S 0.00000 0.00000 0.85745 54 21 H 1S 0.00000 0.00000 0.00000 0.87018 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.86220 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86220 Gross orbital populations: 1 1 1 C 1S 1.12623 2 1PX 0.96800 3 1PY 0.68993 4 1PZ 1.00715 5 2 C 1S 1.13192 6 1PX 0.90475 7 1PY 0.97694 8 1PZ 0.97949 9 3 C 1S 1.13192 10 1PX 0.90475 11 1PY 0.97694 12 1PZ 0.97949 13 4 H 1S 0.87622 14 5 H 1S 0.82325 15 6 H 1S 0.82325 16 7 H 1S 0.87185 17 8 O 1S 1.85707 18 1PX 1.48807 19 1PY 1.39668 20 1PZ 1.68402 21 9 O 1S 1.85707 22 1PX 1.48807 23 1PY 1.39668 24 1PZ 1.68402 25 10 C 1S 1.10313 26 1PX 1.02338 27 1PY 1.00411 28 1PZ 1.07076 29 11 C 1S 1.10313 30 1PX 1.02338 31 1PY 1.00411 32 1PZ 1.07076 33 12 C 1S 1.12205 34 1PX 0.94919 35 1PY 1.04517 36 1PZ 0.96439 37 13 C 1S 1.08578 38 1PX 1.14045 39 1PY 0.99973 40 1PZ 1.03230 41 14 C 1S 1.08578 42 1PX 1.14045 43 1PY 0.99973 44 1PZ 1.03230 45 15 C 1S 1.12205 46 1PX 0.94919 47 1PY 1.04517 48 1PZ 0.96439 49 16 H 1S 0.85787 50 17 H 1S 0.85787 51 18 H 1S 0.87018 52 19 H 1S 0.85745 53 20 H 1S 0.85745 54 21 H 1S 0.87018 55 22 H 1S 0.86220 56 23 H 1S 0.86220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.791314 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993094 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993094 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.876216 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823253 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823253 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871849 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425838 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425839 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.201372 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.201373 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080795 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258255 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.258254 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.080796 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857866 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857866 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870179 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857454 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857454 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870179 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862204 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862204 Mulliken charges: 1 1 C 0.208686 2 C 0.006906 3 C 0.006906 4 H 0.123784 5 H 0.176747 6 H 0.176747 7 H 0.128151 8 O -0.425838 9 O -0.425839 10 C -0.201372 11 C -0.201373 12 C -0.080795 13 C -0.258255 14 C -0.258254 15 C -0.080796 16 H 0.142134 17 H 0.142134 18 H 0.129821 19 H 0.142546 20 H 0.142546 21 H 0.129821 22 H 0.137796 23 H 0.137796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460621 2 C 0.183653 3 C 0.183653 8 O -0.425838 9 O -0.425839 10 C -0.059238 11 C -0.059239 12 C 0.049027 13 C 0.022087 14 C 0.022088 15 C 0.049026 APT charges: 1 1 C 0.403183 2 C 0.173826 3 C 0.173829 4 H 0.065655 5 H 0.142955 6 H 0.142955 7 H 0.102914 8 O -0.611921 9 O -0.611919 10 C -0.239783 11 C -0.239786 12 C -0.040524 13 C -0.258918 14 C -0.258918 15 C -0.040525 16 H 0.168966 17 H 0.168966 18 H 0.120358 19 H 0.127613 20 H 0.127613 21 H 0.120358 22 H 0.131503 23 H 0.131503 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.571753 2 C 0.316782 3 C 0.316784 8 O -0.611921 9 O -0.611919 10 C -0.070817 11 C -0.070820 12 C 0.079834 13 C 0.000198 14 C 0.000198 15 C 0.079832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0679 Y= 0.0000 Z= 0.2347 Tot= 0.2443 N-N= 3.833649822401D+02 E-N=-6.904638099400D+02 KE=-3.754907271712D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169897 -1.024693 2 O -1.083890 -1.115494 3 O -1.061952 -0.869014 4 O -0.971860 -0.974434 5 O -0.947496 -0.964104 6 O -0.943818 -0.982712 7 O -0.870944 -0.804202 8 O -0.805742 -0.745587 9 O -0.783582 -0.807156 10 O -0.764682 -0.793702 11 O -0.657742 -0.622428 12 O -0.646370 -0.619383 13 O -0.624523 -0.617283 14 O -0.599625 -0.643697 15 O -0.572008 -0.472067 16 O -0.570925 -0.540384 17 O -0.558002 -0.580341 18 O -0.524324 -0.499592 19 O -0.503387 -0.527381 20 O -0.500863 -0.465160 21 O -0.492315 -0.516471 22 O -0.489802 -0.350447 23 O -0.474262 -0.404819 24 O -0.463245 -0.468009 25 O -0.433057 -0.424586 26 O -0.424104 -0.433301 27 O -0.422743 -0.444425 28 O -0.392719 -0.386260 29 O -0.308197 -0.376310 30 O -0.301897 -0.301093 31 V 0.011602 -0.282774 32 V 0.014579 -0.299755 33 V 0.058980 -0.187662 34 V 0.079002 -0.152301 35 V 0.086245 -0.259063 36 V 0.109594 -0.133740 37 V 0.150529 -0.219136 38 V 0.153201 -0.229132 39 V 0.158996 -0.146477 40 V 0.166129 -0.166938 41 V 0.177834 -0.273431 42 V 0.179295 -0.222141 43 V 0.184520 -0.186227 44 V 0.185229 -0.246042 45 V 0.194131 -0.229544 46 V 0.202625 -0.265678 47 V 0.207601 -0.260454 48 V 0.208744 -0.242834 49 V 0.213923 -0.269469 50 V 0.217960 -0.266528 51 V 0.223407 -0.252214 52 V 0.230723 -0.264172 53 V 0.234484 -0.249921 54 V 0.237109 -0.260399 55 V 0.239252 -0.215195 56 V 0.239902 -0.249481 Total kinetic energy from orbitals=-3.754907271712D+01 Exact polarizability: 101.003 0.000 86.915 7.303 0.000 62.029 Approx polarizability: 81.515 0.000 83.841 10.166 0.000 46.268 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 --- -959.3991 -2.7308 -2.0359 -0.6118 -0.0082 1.0587 Low frequencies --- 3.2771 90.7444 111.8015 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9811612 7.8740213 13.0167038 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 -- -959.3991 90.7444 111.8015 Red. masses -- 6.6450 4.4318 5.2244 Frc consts -- 3.6036 0.0215 0.0385 IR Inten -- 15.8075 0.2242 0.7021 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.00 0.18 0.00 0.00 0.02 0.00 2 6 0.26 -0.14 -0.19 -0.05 -0.04 -0.06 0.05 -0.11 -0.10 3 6 0.26 0.14 -0.19 0.05 -0.04 0.06 -0.05 -0.11 0.10 4 1 0.01 0.00 0.01 0.00 0.32 0.00 0.00 0.21 0.00 5 1 -0.30 0.13 0.28 -0.03 -0.16 -0.18 -0.21 -0.12 0.01 6 1 -0.30 -0.13 0.28 0.03 -0.16 0.18 0.21 -0.12 -0.01 7 1 0.02 0.00 0.01 0.00 0.13 0.00 0.00 -0.05 0.00 8 8 0.00 -0.01 0.01 0.01 0.09 0.17 -0.03 -0.03 0.18 9 8 0.00 0.01 0.01 -0.01 0.09 -0.17 0.03 -0.03 -0.18 10 6 0.04 -0.11 0.05 -0.08 0.07 -0.02 0.09 0.06 -0.09 11 6 0.04 0.11 0.05 0.08 0.07 0.02 -0.09 0.06 0.09 12 6 -0.31 0.07 0.12 0.20 -0.07 0.01 -0.23 0.09 0.19 13 6 0.01 0.00 -0.02 0.08 -0.15 0.02 0.00 -0.01 0.06 14 6 0.01 0.00 -0.02 -0.08 -0.15 -0.02 0.00 -0.01 -0.06 15 6 -0.31 -0.07 0.12 -0.20 -0.07 -0.01 0.23 0.09 -0.19 16 1 0.15 0.05 -0.16 -0.13 0.17 -0.05 0.15 0.07 -0.14 17 1 0.15 -0.05 -0.16 0.13 0.17 0.05 -0.15 0.07 0.14 18 1 -0.01 0.02 0.02 0.29 -0.07 0.07 -0.23 0.09 0.21 19 1 0.01 0.01 -0.07 0.10 -0.26 0.08 0.06 -0.03 -0.09 20 1 0.01 -0.01 -0.07 -0.10 -0.26 -0.08 -0.06 -0.03 0.09 21 1 -0.01 -0.02 0.02 -0.29 -0.07 -0.07 0.23 0.09 -0.21 22 1 0.04 0.02 0.04 -0.07 -0.10 0.01 -0.15 -0.07 -0.23 23 1 0.04 -0.02 0.04 0.07 -0.10 -0.01 0.15 -0.07 0.23 4 5 6 A A A Frequencies -- 166.4894 207.8478 214.5058 Red. masses -- 2.4615 4.3841 1.9822 Frc consts -- 0.0402 0.1116 0.0537 IR Inten -- 8.9389 9.8846 0.0532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.00 0.20 -0.01 0.00 0.01 0.00 0.01 0.00 2 6 0.00 0.00 -0.07 0.02 0.00 -0.04 -0.02 -0.08 -0.01 3 6 0.00 0.00 -0.07 0.02 0.00 -0.04 0.02 -0.08 0.01 4 1 -0.65 0.00 0.15 0.27 0.00 0.05 0.00 0.01 0.00 5 1 0.01 0.00 -0.07 0.09 0.01 -0.05 -0.04 -0.11 -0.03 6 1 0.01 0.00 -0.07 0.09 -0.01 -0.05 0.04 -0.11 0.03 7 1 -0.09 0.00 0.61 -0.09 0.00 -0.25 0.00 0.06 0.00 8 8 -0.01 0.00 -0.07 -0.15 -0.01 0.19 0.06 -0.02 0.00 9 8 -0.01 0.00 -0.07 -0.15 0.01 0.19 -0.06 -0.02 0.00 10 6 0.01 0.00 0.04 -0.07 0.00 0.03 -0.03 0.06 0.02 11 6 0.01 0.00 0.04 -0.07 0.00 0.03 0.03 0.06 -0.02 12 6 0.04 0.00 0.00 0.01 0.00 -0.08 0.01 0.03 0.01 13 6 0.08 0.00 -0.01 0.20 0.00 -0.13 -0.15 0.01 0.05 14 6 0.08 0.00 -0.01 0.20 0.00 -0.13 0.15 0.01 -0.05 15 6 0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 0.03 -0.01 16 1 -0.02 0.00 0.06 -0.17 0.00 0.11 -0.08 0.07 0.06 17 1 -0.02 0.00 0.06 -0.17 0.00 0.11 0.08 0.07 -0.06 18 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 0.10 0.02 0.01 19 1 0.07 0.02 -0.02 0.24 0.01 -0.27 -0.30 0.17 0.29 20 1 0.07 -0.02 -0.02 0.24 -0.01 -0.27 0.30 0.17 -0.29 21 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 -0.10 0.02 -0.01 22 1 0.08 0.01 0.00 0.32 0.00 -0.03 0.41 -0.19 0.09 23 1 0.08 -0.01 0.00 0.32 0.00 -0.03 -0.41 -0.19 -0.09 7 8 9 A A A Frequencies -- 226.8089 258.4455 357.8207 Red. masses -- 4.7544 4.7864 2.7923 Frc consts -- 0.1441 0.1884 0.2106 IR Inten -- 0.4109 0.8418 1.8023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.10 0.00 0.09 0.01 0.00 -0.02 2 6 -0.07 -0.16 -0.01 0.05 0.00 0.12 0.11 -0.01 -0.13 3 6 0.07 -0.16 0.01 0.05 0.00 0.12 0.11 0.01 -0.13 4 1 0.00 -0.08 0.00 -0.09 0.00 0.07 0.08 0.00 -0.01 5 1 -0.11 -0.22 -0.06 0.02 0.00 0.13 0.13 0.00 -0.13 6 1 0.11 -0.22 0.06 0.02 0.00 0.13 0.13 0.00 -0.13 7 1 0.00 0.31 0.00 0.16 0.00 0.28 -0.01 0.00 -0.09 8 8 0.25 -0.02 -0.13 0.19 0.01 -0.04 -0.02 -0.01 0.03 9 8 -0.25 -0.02 0.13 0.19 -0.01 -0.04 -0.02 0.01 0.03 10 6 0.01 0.07 -0.03 -0.24 0.00 0.07 -0.06 0.00 0.13 11 6 -0.01 0.07 0.03 -0.24 0.00 0.07 -0.06 0.00 0.13 12 6 0.01 0.04 0.02 -0.09 -0.01 -0.09 0.11 -0.02 -0.05 13 6 0.12 0.04 -0.02 0.01 0.00 -0.11 -0.11 0.00 0.02 14 6 -0.12 0.04 0.02 0.01 0.00 -0.11 -0.11 0.00 0.02 15 6 -0.01 0.04 -0.02 -0.09 0.01 -0.09 0.11 0.02 -0.05 16 1 0.04 0.09 -0.07 -0.40 -0.01 0.21 -0.18 0.00 0.23 17 1 -0.04 0.09 0.07 -0.40 0.01 0.21 -0.18 0.00 0.23 18 1 0.04 0.04 0.00 -0.11 -0.01 -0.12 0.26 -0.05 -0.14 19 1 0.22 -0.09 -0.18 0.02 0.01 -0.17 -0.19 0.00 0.24 20 1 -0.22 -0.09 0.18 0.02 -0.01 -0.17 -0.19 0.00 0.24 21 1 -0.04 0.04 0.00 -0.11 0.01 -0.12 0.26 0.05 -0.14 22 1 -0.30 0.18 -0.09 0.06 0.00 -0.06 -0.30 0.01 -0.15 23 1 0.30 0.18 0.09 0.06 0.00 -0.06 -0.30 -0.01 -0.15 10 11 12 A A A Frequencies -- 452.5269 517.8593 558.1808 Red. masses -- 2.6287 4.4169 4.9166 Frc consts -- 0.3172 0.6979 0.9025 IR Inten -- 1.7746 0.6699 0.0531 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 0.00 0.00 2 6 0.10 0.01 -0.08 -0.12 -0.01 0.13 0.23 0.00 -0.22 3 6 -0.10 0.01 0.08 0.12 -0.01 -0.13 -0.23 0.00 0.22 4 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 5 1 0.04 0.03 -0.03 -0.16 0.03 0.16 0.25 -0.05 -0.24 6 1 -0.04 0.03 0.03 0.16 0.03 -0.16 -0.25 -0.05 0.24 7 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 8 8 0.02 0.02 -0.03 -0.01 -0.01 0.04 0.02 0.04 -0.08 9 8 -0.02 0.02 0.03 0.01 -0.01 -0.04 -0.02 0.04 0.08 10 6 -0.14 0.00 0.15 -0.16 -0.13 -0.04 -0.03 -0.11 -0.15 11 6 0.14 0.00 -0.15 0.16 -0.13 0.04 0.03 -0.11 0.15 12 6 -0.08 0.02 0.04 0.04 -0.03 0.13 0.08 -0.05 0.05 13 6 0.00 -0.05 -0.01 0.04 0.17 0.17 0.02 0.09 0.09 14 6 0.00 -0.05 0.01 -0.04 0.17 -0.17 -0.02 0.09 -0.09 15 6 0.08 0.02 -0.04 -0.04 -0.03 -0.13 -0.08 -0.05 -0.05 16 1 -0.42 -0.06 0.43 -0.37 -0.06 0.10 0.07 0.00 -0.30 17 1 0.42 -0.06 -0.43 0.37 -0.06 -0.10 -0.07 0.00 0.30 18 1 -0.03 0.01 0.07 -0.09 -0.01 0.01 0.11 -0.07 -0.11 19 1 0.06 -0.08 -0.13 0.06 0.12 0.17 -0.04 0.10 0.24 20 1 -0.06 -0.08 0.13 -0.06 0.12 -0.17 0.04 0.10 -0.24 21 1 0.03 0.01 -0.07 0.09 -0.01 -0.01 -0.11 -0.07 0.11 22 1 -0.12 -0.05 -0.10 -0.10 0.14 -0.23 0.10 0.05 -0.01 23 1 0.12 -0.05 0.10 0.10 0.14 0.23 -0.10 0.05 0.01 13 14 15 A A A Frequencies -- 571.8383 696.3203 770.5268 Red. masses -- 5.9361 6.8905 5.6683 Frc consts -- 1.1437 1.9684 1.9828 IR Inten -- 1.9414 0.6822 4.7888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.22 0.00 0.18 0.00 -0.17 0.00 2 6 -0.07 0.00 0.09 -0.14 -0.02 -0.14 -0.12 0.25 -0.17 3 6 -0.07 0.00 0.09 -0.14 0.02 -0.14 0.12 0.25 0.17 4 1 -0.02 0.00 -0.01 0.36 0.00 0.21 0.00 0.09 0.00 5 1 -0.11 -0.03 0.08 0.17 0.31 0.08 -0.14 0.27 -0.15 6 1 -0.11 0.03 0.08 0.17 -0.31 0.08 0.14 0.27 0.15 7 1 -0.02 0.00 -0.01 0.24 0.00 0.19 0.00 0.13 0.00 8 8 -0.01 -0.01 -0.01 -0.01 0.37 0.00 0.16 -0.15 0.10 9 8 -0.01 0.01 -0.01 -0.01 -0.37 0.00 -0.16 -0.15 -0.10 10 6 0.15 -0.02 0.16 0.01 0.00 0.01 -0.06 -0.04 -0.03 11 6 0.15 0.02 0.16 0.01 0.00 0.01 0.06 -0.04 0.03 12 6 0.03 0.35 -0.03 0.00 0.02 0.01 0.04 0.07 -0.02 13 6 -0.05 0.04 -0.19 -0.02 0.00 0.01 0.01 -0.02 -0.03 14 6 -0.05 -0.04 -0.19 -0.02 0.00 0.01 -0.01 -0.02 0.03 15 6 0.03 -0.35 -0.03 0.00 -0.02 0.01 -0.04 0.07 0.02 16 1 0.00 0.19 0.11 0.01 0.01 0.00 0.00 -0.03 -0.08 17 1 0.00 -0.19 0.11 0.01 -0.01 0.00 0.00 -0.03 0.08 18 1 -0.02 0.33 -0.04 -0.05 0.03 0.04 -0.31 0.13 0.18 19 1 -0.09 -0.05 0.02 0.02 -0.05 -0.04 -0.02 -0.03 0.08 20 1 -0.09 0.05 0.02 0.02 0.05 -0.04 0.02 -0.03 -0.08 21 1 -0.02 -0.33 -0.04 -0.05 -0.03 0.04 0.31 0.13 -0.18 22 1 -0.16 0.12 -0.20 0.03 -0.03 0.03 0.09 -0.04 0.11 23 1 -0.16 -0.12 -0.20 0.03 0.03 0.03 -0.09 -0.04 -0.11 16 17 18 A A A Frequencies -- 772.0533 792.4512 829.4528 Red. masses -- 1.2638 1.1543 2.3442 Frc consts -- 0.4438 0.4271 0.9502 IR Inten -- 8.7505 63.8816 11.0631 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 -0.04 0.00 2 6 -0.02 -0.02 0.03 0.02 0.02 -0.03 -0.07 0.07 -0.05 3 6 -0.02 0.02 0.03 0.02 -0.02 -0.03 0.07 0.07 0.05 4 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 5 1 -0.22 0.08 0.20 0.11 -0.01 -0.08 0.25 -0.10 -0.32 6 1 -0.22 -0.08 0.20 0.11 0.01 -0.08 -0.25 -0.10 0.32 7 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.05 0.00 8 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 9 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 10 6 -0.01 -0.01 -0.01 0.03 0.01 -0.05 0.10 0.07 0.06 11 6 -0.01 0.01 -0.01 0.03 -0.01 -0.05 -0.10 0.07 -0.06 12 6 0.00 -0.04 -0.01 -0.02 0.02 0.02 -0.03 -0.12 0.02 13 6 0.09 0.00 -0.02 0.02 -0.01 0.01 -0.03 0.04 0.10 14 6 0.09 0.00 -0.02 0.02 0.01 0.01 0.03 0.04 -0.10 15 6 0.00 0.04 -0.01 -0.02 -0.02 0.02 0.03 -0.12 -0.02 16 1 0.07 -0.01 -0.07 -0.33 -0.05 0.30 -0.02 0.03 0.16 17 1 0.07 0.01 -0.07 -0.33 0.05 0.30 0.02 0.03 -0.16 18 1 0.06 -0.05 -0.04 -0.39 0.09 0.24 0.30 -0.17 -0.13 19 1 -0.15 0.24 0.31 -0.06 0.09 0.12 0.04 0.05 -0.09 20 1 -0.15 -0.24 0.31 -0.06 -0.09 0.12 -0.04 0.05 0.09 21 1 0.06 0.05 -0.04 -0.39 -0.09 0.24 -0.30 -0.17 0.13 22 1 -0.30 0.25 -0.22 -0.11 0.09 -0.06 -0.16 0.05 -0.24 23 1 -0.30 -0.25 -0.22 -0.11 -0.09 -0.06 0.16 0.05 0.24 19 20 21 A A A Frequencies -- 858.9095 860.6441 933.3076 Red. masses -- 1.3224 1.1745 1.7243 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4857 19.4801 3.0774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 2 6 -0.06 -0.01 0.02 0.00 0.02 -0.01 0.02 -0.02 -0.01 3 6 0.06 -0.01 -0.02 0.00 -0.02 -0.01 -0.02 -0.02 0.01 4 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 5 1 0.42 -0.27 -0.41 0.36 -0.16 -0.32 0.05 0.01 0.01 6 1 -0.42 -0.27 0.41 0.36 0.16 -0.32 -0.05 0.01 -0.01 7 1 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 0.03 0.00 8 8 -0.03 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 9 8 0.03 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 -0.02 -0.05 0.01 0.03 -0.01 0.04 0.12 11 6 0.03 -0.03 0.02 -0.05 -0.01 0.03 0.01 0.04 -0.12 12 6 -0.01 0.07 0.01 -0.03 0.03 0.01 0.01 -0.08 -0.01 13 6 0.00 -0.02 -0.01 0.03 0.01 0.00 0.06 0.03 0.04 14 6 0.00 -0.02 0.01 0.03 -0.01 0.00 -0.06 0.03 -0.04 15 6 0.01 0.07 -0.01 -0.03 -0.03 0.01 -0.01 -0.08 0.01 16 1 0.01 -0.04 -0.05 0.28 0.06 -0.28 0.31 0.08 -0.18 17 1 -0.01 -0.04 0.05 0.28 -0.06 -0.28 -0.31 0.08 0.18 18 1 -0.20 0.10 0.09 -0.16 0.04 0.03 -0.43 0.02 0.30 19 1 0.00 -0.04 -0.01 -0.05 0.12 0.09 -0.01 0.06 0.20 20 1 0.00 -0.04 0.01 -0.05 -0.12 0.09 0.01 0.06 -0.20 21 1 0.20 0.10 -0.09 -0.16 -0.04 0.03 0.43 0.02 -0.30 22 1 0.00 -0.06 -0.01 -0.08 0.13 -0.02 0.07 0.04 0.07 23 1 0.00 -0.06 0.01 -0.08 -0.13 -0.02 -0.07 0.04 -0.07 22 23 24 A A A Frequencies -- 945.8597 957.8814 978.2259 Red. masses -- 1.4045 1.4636 2.1226 Frc consts -- 0.7403 0.7912 1.1967 IR Inten -- 0.1631 1.4324 45.9784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.23 0.00 2 6 0.01 0.01 -0.02 0.00 0.01 0.01 0.03 0.01 0.03 3 6 0.01 -0.01 -0.02 0.00 0.01 -0.01 -0.03 0.01 -0.03 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 5 1 -0.13 0.18 0.19 -0.02 0.03 0.03 0.43 0.29 0.14 6 1 -0.13 -0.18 0.19 0.02 0.03 -0.03 -0.43 0.29 -0.14 7 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.56 0.00 8 8 0.01 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.13 0.01 9 8 0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.13 -0.01 10 6 -0.02 0.01 0.06 -0.10 -0.03 0.07 0.01 0.00 -0.01 11 6 -0.02 -0.01 0.06 0.10 -0.03 -0.07 -0.01 0.00 0.01 12 6 0.06 -0.05 -0.01 -0.01 0.04 0.00 0.00 0.01 0.00 13 6 -0.03 -0.05 -0.05 -0.06 -0.01 0.02 0.00 0.00 0.01 14 6 -0.03 0.05 -0.05 0.06 -0.01 -0.02 0.00 0.00 -0.01 15 6 0.06 0.05 -0.01 0.01 0.04 0.00 0.00 0.01 0.00 16 1 0.25 0.01 -0.16 0.40 0.01 -0.38 -0.03 -0.02 0.04 17 1 0.25 -0.01 -0.16 -0.40 0.01 0.38 0.03 -0.02 -0.04 18 1 -0.41 0.05 0.32 0.26 -0.02 -0.14 0.05 0.00 -0.05 19 1 0.02 -0.15 -0.05 0.03 -0.04 -0.18 0.00 -0.02 0.00 20 1 0.02 0.15 -0.05 -0.03 -0.04 0.18 0.00 -0.02 0.00 21 1 -0.41 -0.05 0.32 -0.26 -0.02 0.14 -0.05 0.00 0.05 22 1 0.01 -0.08 -0.08 -0.13 -0.03 -0.18 -0.03 -0.02 -0.03 23 1 0.01 0.08 -0.08 0.13 -0.03 0.18 0.03 -0.02 0.03 25 26 27 A A A Frequencies -- 986.9218 1001.0040 1008.2507 Red. masses -- 1.4889 2.3660 1.6367 Frc consts -- 0.8545 1.3968 0.9803 IR Inten -- 1.2126 10.6453 2.0296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.14 -0.03 0.00 -0.03 0.00 -0.01 0.00 2 6 0.01 0.00 0.00 0.01 0.01 -0.03 -0.01 0.01 0.00 3 6 0.01 0.00 0.00 0.01 -0.01 -0.03 0.01 0.01 0.00 4 1 0.66 0.00 0.18 -0.06 0.00 -0.03 0.00 -0.01 0.00 5 1 -0.01 -0.01 0.00 -0.09 0.26 0.24 -0.01 -0.02 -0.02 6 1 -0.01 0.01 0.00 -0.09 -0.26 0.24 0.01 -0.02 0.02 7 1 -0.32 0.00 -0.62 -0.02 0.00 0.00 0.00 -0.01 0.00 8 8 0.03 0.00 -0.04 0.01 -0.01 0.02 0.00 0.00 0.00 9 8 0.03 0.00 -0.04 0.01 0.01 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.04 0.02 -0.01 0.02 -0.02 0.05 11 6 0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.02 -0.02 -0.05 12 6 0.00 0.00 0.00 0.02 0.07 -0.09 -0.06 0.07 0.01 13 6 0.00 0.00 0.00 0.03 0.16 0.13 0.13 -0.01 0.04 14 6 0.00 0.00 0.00 0.03 -0.16 0.13 -0.13 -0.01 -0.04 15 6 0.00 0.00 0.00 0.02 -0.07 -0.09 0.06 0.07 -0.01 16 1 0.00 0.00 0.00 0.01 0.13 -0.14 0.15 -0.20 0.07 17 1 0.00 0.00 0.00 0.01 -0.13 -0.14 -0.15 -0.20 -0.07 18 1 0.00 0.00 -0.01 -0.33 0.11 -0.25 0.28 -0.02 -0.25 19 1 0.00 0.01 0.00 0.03 0.13 0.09 0.01 -0.13 0.43 20 1 0.00 -0.01 0.00 0.03 -0.13 0.09 -0.01 -0.13 -0.43 21 1 0.00 0.00 -0.01 -0.33 -0.11 -0.25 -0.28 -0.02 0.25 22 1 0.01 -0.01 0.01 0.04 -0.24 0.05 0.15 -0.12 0.14 23 1 0.01 0.01 0.01 0.04 0.24 0.05 -0.15 -0.12 -0.14 28 29 30 A A A Frequencies -- 1029.7597 1045.1202 1052.9767 Red. masses -- 1.0700 1.8259 2.1232 Frc consts -- 0.6685 1.1751 1.3870 IR Inten -- 0.3714 41.2160 14.0635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.17 0.00 0.14 0.00 0.04 0.00 2 6 0.01 0.00 0.02 0.00 -0.03 -0.01 -0.05 0.02 -0.01 3 6 -0.01 0.00 -0.02 0.00 0.03 -0.01 0.05 0.02 0.01 4 1 0.00 0.77 0.00 0.16 0.00 0.11 0.00 0.05 0.00 5 1 0.07 0.06 0.05 -0.41 -0.40 -0.22 0.05 -0.01 -0.06 6 1 -0.07 0.06 -0.05 -0.41 0.40 -0.22 -0.05 -0.01 0.06 7 1 0.00 -0.62 0.00 0.14 0.00 0.13 0.00 -0.09 0.00 8 8 0.02 -0.02 -0.02 -0.06 -0.05 -0.04 -0.02 -0.02 -0.02 9 8 -0.02 -0.02 0.02 -0.06 0.05 -0.04 0.02 -0.02 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 12 6 0.00 0.01 -0.01 0.02 0.00 -0.03 -0.08 -0.08 0.11 13 6 0.00 0.00 0.01 0.00 0.02 0.02 0.04 0.01 -0.13 14 6 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.04 0.01 0.13 15 6 0.00 0.01 0.01 0.02 0.00 -0.03 0.08 -0.08 -0.11 16 1 0.00 -0.02 0.01 0.02 0.02 -0.03 -0.08 0.30 -0.21 17 1 0.00 -0.02 -0.01 0.02 -0.02 -0.03 0.08 0.30 0.21 18 1 -0.01 0.01 -0.01 -0.16 0.03 0.01 0.23 -0.12 -0.05 19 1 0.01 -0.02 0.00 0.02 -0.03 0.03 -0.08 0.26 -0.04 20 1 -0.01 -0.02 0.00 0.02 0.03 0.03 0.08 0.26 0.04 21 1 0.01 0.01 0.01 -0.16 -0.03 0.01 -0.23 -0.12 0.05 22 1 -0.01 0.00 -0.02 -0.01 -0.14 -0.06 0.18 0.13 0.32 23 1 0.01 0.00 0.02 -0.01 0.14 -0.06 -0.18 0.13 -0.32 31 32 33 A A A Frequencies -- 1068.6763 1086.3494 1108.8377 Red. masses -- 4.2523 3.3630 1.4943 Frc consts -- 2.8613 2.3384 1.0825 IR Inten -- 1.8299 30.9542 2.3788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.00 -0.12 0.00 -0.11 0.00 0.00 0.00 2 6 -0.16 -0.03 -0.21 0.15 -0.04 0.15 0.03 0.00 0.01 3 6 0.16 -0.03 0.21 0.15 0.04 0.15 0.03 0.00 0.01 4 1 0.00 -0.22 0.00 -0.21 0.00 -0.10 -0.03 0.00 -0.01 5 1 -0.48 0.09 0.10 -0.02 -0.38 -0.12 -0.06 -0.04 0.01 6 1 0.48 0.09 -0.10 -0.02 0.38 -0.12 -0.06 0.04 0.01 7 1 0.00 -0.36 0.00 -0.12 0.00 -0.16 -0.01 0.00 -0.02 8 8 -0.14 -0.05 -0.12 -0.07 0.17 -0.04 -0.02 0.02 -0.01 9 8 0.14 -0.05 0.12 -0.07 -0.17 -0.04 -0.02 -0.02 -0.01 10 6 0.00 -0.01 0.00 0.01 -0.01 0.01 0.06 0.06 0.04 11 6 0.00 -0.01 0.00 0.01 0.01 0.01 0.06 -0.06 0.04 12 6 0.02 0.03 -0.02 0.00 -0.03 -0.03 0.01 -0.07 0.02 13 6 -0.02 0.00 0.03 0.01 0.01 0.01 -0.05 0.05 -0.04 14 6 0.02 0.00 -0.03 0.01 -0.01 0.01 -0.05 -0.05 -0.04 15 6 -0.02 0.03 0.02 0.00 0.03 -0.03 0.01 0.07 0.02 16 1 0.03 -0.08 0.03 0.01 0.01 0.00 0.04 0.01 0.09 17 1 -0.03 -0.08 -0.03 0.01 -0.01 0.00 0.04 -0.01 0.09 18 1 -0.04 0.04 0.04 -0.16 0.00 -0.02 -0.22 -0.05 -0.27 19 1 0.02 -0.06 -0.01 0.04 -0.16 0.11 -0.07 0.35 -0.31 20 1 -0.02 -0.06 0.01 0.04 0.16 0.11 -0.07 -0.35 -0.31 21 1 0.04 0.04 -0.04 -0.16 0.00 -0.02 -0.22 0.05 -0.27 22 1 -0.04 -0.03 -0.08 -0.02 -0.31 -0.18 0.03 0.28 0.19 23 1 0.04 -0.03 0.08 -0.02 0.31 -0.18 0.03 -0.28 0.19 34 35 36 A A A Frequencies -- 1142.5793 1143.5657 1168.6137 Red. masses -- 1.1135 1.4774 2.0579 Frc consts -- 0.8564 1.1384 1.6558 IR Inten -- 1.0342 15.3067 118.6692 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.11 0.00 0.09 2 6 0.00 0.00 0.00 0.05 0.00 0.01 0.05 0.00 0.06 3 6 0.00 0.00 0.00 0.05 0.00 0.01 0.05 0.00 0.06 4 1 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.04 0.00 0.03 5 1 0.00 0.02 0.02 -0.16 -0.06 0.02 0.44 0.33 0.20 6 1 0.00 0.02 -0.02 -0.16 0.06 0.02 0.44 -0.33 0.20 7 1 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.03 0.00 -0.05 8 8 0.00 0.00 0.00 -0.02 0.03 -0.01 -0.11 -0.04 -0.09 9 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.11 0.04 -0.09 10 6 0.00 0.00 0.00 -0.05 -0.04 -0.02 0.02 0.01 0.01 11 6 0.00 0.00 0.00 -0.05 0.04 -0.02 0.02 -0.01 0.01 12 6 0.01 0.00 -0.02 0.05 0.06 -0.06 -0.01 -0.01 -0.02 13 6 0.07 0.00 -0.01 -0.01 -0.04 0.05 0.01 -0.03 0.01 14 6 -0.07 0.00 0.01 -0.01 0.04 0.05 0.01 0.03 0.01 15 6 -0.01 0.00 0.02 0.05 -0.06 -0.06 -0.01 0.01 -0.02 16 1 -0.01 0.02 -0.01 -0.06 0.11 -0.12 -0.13 0.30 -0.08 17 1 0.01 0.02 0.01 -0.06 -0.11 -0.12 -0.13 -0.30 -0.08 18 1 -0.05 0.00 -0.09 0.13 0.07 0.36 0.03 -0.02 0.02 19 1 -0.07 0.41 -0.13 -0.05 0.22 -0.13 -0.01 0.02 -0.02 20 1 0.07 0.41 0.13 -0.05 -0.22 -0.13 -0.01 -0.02 -0.02 21 1 0.05 0.00 0.09 0.13 -0.07 0.36 0.03 0.02 0.02 22 1 -0.01 -0.50 -0.19 0.11 0.33 0.29 -0.01 -0.04 -0.03 23 1 0.01 -0.50 0.19 0.11 -0.33 0.29 -0.01 0.04 -0.03 37 38 39 A A A Frequencies -- 1173.5838 1189.6918 1192.1823 Red. masses -- 1.3212 1.0305 1.3216 Frc consts -- 1.0722 0.8593 1.1068 IR Inten -- 54.9529 0.2396 0.7280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.03 0.00 2 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.05 0.06 0.04 3 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.05 0.06 -0.04 4 1 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.38 0.00 5 1 -0.10 -0.10 -0.08 -0.01 0.01 0.01 -0.38 -0.39 -0.22 6 1 -0.10 0.10 -0.08 0.01 0.01 -0.01 0.38 -0.39 0.22 7 1 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.38 0.00 8 8 0.04 0.01 0.03 0.00 0.00 0.00 -0.03 -0.05 -0.03 9 8 0.04 -0.01 0.03 0.00 0.00 0.00 0.03 -0.05 0.03 10 6 0.04 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 11 6 0.04 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 -0.02 -0.03 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 13 6 0.01 -0.05 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 14 6 0.01 0.05 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 15 6 -0.02 0.03 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 16 1 -0.25 0.60 -0.17 -0.13 0.31 -0.11 0.00 0.00 0.00 17 1 -0.25 -0.60 -0.17 0.13 0.31 0.11 0.00 0.00 0.00 18 1 0.00 -0.04 -0.04 -0.30 -0.01 -0.49 -0.01 0.00 -0.02 19 1 0.00 0.01 -0.02 0.04 -0.18 0.06 -0.01 0.01 0.00 20 1 0.00 -0.01 -0.02 -0.04 -0.18 -0.06 0.01 0.01 0.00 21 1 0.00 0.04 -0.04 0.30 -0.01 0.49 0.01 0.00 0.02 22 1 -0.03 -0.06 -0.07 0.00 -0.05 -0.03 -0.02 -0.01 -0.01 23 1 -0.03 0.06 -0.07 0.00 -0.05 0.03 0.02 -0.01 0.01 40 41 42 A A A Frequencies -- 1201.3534 1271.8250 1282.0639 Red. masses -- 1.0819 1.1163 1.3961 Frc consts -- 0.9200 1.0638 1.3520 IR Inten -- 8.0421 15.4829 2.9299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 2 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.01 3 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 4 1 -0.01 0.00 0.00 0.00 0.06 0.00 0.39 0.00 0.03 5 1 0.06 -0.01 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 6 1 0.06 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 7 1 0.00 0.00 -0.01 0.00 0.06 0.00 0.10 0.00 0.38 8 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 9 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 10 6 0.01 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 12 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.02 13 6 0.00 0.04 0.01 0.02 0.03 0.06 0.00 0.12 -0.01 14 6 0.00 -0.04 0.01 -0.02 0.03 -0.06 0.00 -0.12 -0.01 15 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.02 16 1 0.02 -0.05 0.03 0.00 0.00 0.00 -0.06 0.11 -0.04 17 1 0.02 0.05 0.03 0.00 0.00 0.00 -0.06 -0.11 -0.04 18 1 0.14 0.00 0.28 0.02 0.00 0.04 0.08 -0.01 0.20 19 1 -0.04 0.37 -0.29 0.24 -0.19 -0.41 0.19 -0.29 -0.17 20 1 -0.04 -0.37 -0.29 -0.24 -0.19 0.41 0.19 0.29 -0.17 21 1 0.14 0.00 0.28 -0.02 0.00 -0.04 0.08 0.01 0.20 22 1 -0.11 -0.32 -0.23 0.38 -0.18 0.23 -0.23 0.24 -0.08 23 1 -0.11 0.32 -0.23 -0.38 -0.18 -0.23 -0.23 -0.24 -0.08 43 44 45 A A A Frequencies -- 1284.7714 1287.6822 1301.6403 Red. masses -- 1.5381 1.1843 1.5576 Frc consts -- 1.4959 1.1570 1.5549 IR Inten -- 5.0989 36.5281 5.4412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.05 0.03 0.00 0.03 0.00 -0.14 0.00 2 6 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.06 -0.05 -0.05 3 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.06 -0.05 0.05 4 1 0.58 0.00 0.04 -0.36 0.00 -0.02 0.00 0.61 0.00 5 1 0.03 0.01 0.02 -0.02 -0.01 -0.01 0.11 0.15 0.09 6 1 0.03 -0.01 0.02 -0.02 0.01 -0.01 -0.11 0.15 -0.09 7 1 0.15 0.00 0.56 -0.10 0.00 -0.35 0.00 0.64 0.00 8 8 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.05 0.04 -0.03 9 8 -0.01 0.01 -0.01 0.01 0.00 0.01 0.05 0.04 0.03 10 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.01 11 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 12 6 -0.01 0.03 -0.04 0.00 0.02 -0.02 -0.01 0.01 -0.02 13 6 0.01 -0.12 0.06 0.02 -0.04 0.07 0.00 0.01 0.00 14 6 0.01 0.12 0.06 0.02 0.04 0.07 0.00 0.01 0.00 15 6 -0.01 -0.03 -0.04 0.00 -0.02 -0.02 0.01 0.01 0.02 16 1 0.07 -0.14 0.05 0.03 -0.06 0.02 -0.06 0.13 -0.05 17 1 0.07 0.14 0.05 0.03 0.06 0.02 0.06 0.13 0.05 18 1 -0.11 0.02 -0.23 -0.05 0.01 -0.12 0.05 0.01 0.09 19 1 0.00 0.09 -0.16 0.19 -0.18 -0.34 -0.02 -0.02 0.09 20 1 0.00 -0.09 -0.16 0.19 0.18 -0.34 0.02 -0.02 -0.09 21 1 -0.11 -0.02 -0.23 -0.05 -0.01 -0.12 -0.05 0.01 -0.09 22 1 -0.07 -0.03 -0.08 -0.30 0.18 -0.18 -0.05 -0.02 -0.05 23 1 -0.07 0.03 -0.08 -0.30 -0.18 -0.18 0.05 -0.02 0.05 46 47 48 A A A Frequencies -- 1305.0279 1346.7334 1384.7763 Red. masses -- 1.3364 1.8657 4.6628 Frc consts -- 1.3410 1.9936 5.2682 IR Inten -- 0.2861 20.1907 28.2869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.02 2 6 0.02 0.01 0.01 0.00 0.00 0.00 0.10 0.30 -0.02 3 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.10 -0.30 -0.02 4 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.03 0.00 0.02 5 1 -0.04 -0.04 -0.02 0.01 0.00 -0.01 -0.38 0.11 -0.02 6 1 0.04 -0.04 0.02 -0.01 0.00 0.01 -0.38 -0.11 -0.02 7 1 0.00 -0.16 0.00 0.00 0.01 0.00 0.03 0.00 0.03 8 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 9 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 10 6 0.03 -0.06 0.02 -0.01 0.03 0.00 -0.07 0.16 -0.06 11 6 -0.03 -0.06 -0.02 0.01 0.03 0.00 -0.07 -0.16 -0.06 12 6 -0.04 0.02 -0.07 0.03 -0.05 0.07 0.01 0.08 0.15 13 6 0.01 0.04 0.00 -0.04 0.11 -0.13 0.01 -0.03 -0.03 14 6 -0.01 0.04 0.00 0.04 0.11 0.13 0.01 0.03 -0.03 15 6 0.04 0.02 0.07 -0.03 -0.05 -0.07 0.01 -0.08 0.15 16 1 -0.20 0.41 -0.15 0.10 -0.20 0.07 0.02 0.06 -0.07 17 1 0.20 0.41 0.15 -0.10 -0.20 -0.07 0.02 -0.06 -0.07 18 1 0.21 0.01 0.33 -0.02 -0.03 0.01 0.19 0.02 -0.08 19 1 0.03 -0.16 0.13 0.09 -0.42 0.17 -0.01 0.13 -0.12 20 1 -0.03 -0.16 -0.13 -0.09 -0.42 -0.17 -0.01 -0.13 -0.12 21 1 -0.21 0.01 -0.33 0.02 -0.03 -0.01 0.19 -0.02 -0.08 22 1 -0.03 -0.16 -0.10 -0.01 -0.39 -0.19 -0.09 -0.22 -0.21 23 1 0.03 -0.16 0.10 0.01 -0.39 0.19 -0.09 0.22 -0.21 49 50 51 A A A Frequencies -- 1443.8238 1549.3758 1598.3253 Red. masses -- 3.5459 8.6812 7.9383 Frc consts -- 4.3552 12.2784 11.9484 IR Inten -- 2.2812 20.7805 6.8984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 2 6 0.00 0.03 0.00 0.01 -0.37 -0.02 -0.01 0.01 0.01 3 6 0.00 -0.03 0.00 0.01 0.37 -0.02 0.01 0.01 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 5 1 -0.04 0.00 -0.01 0.16 -0.09 0.22 0.00 -0.01 -0.02 6 1 -0.04 0.00 -0.01 0.16 0.09 0.22 0.00 -0.01 0.02 7 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 10 6 0.07 0.23 0.07 -0.14 0.35 -0.11 -0.26 0.19 -0.23 11 6 0.07 -0.23 0.07 -0.14 -0.35 -0.11 0.26 0.19 0.23 12 6 -0.14 -0.01 -0.18 0.12 0.13 0.16 -0.24 -0.15 -0.28 13 6 0.02 0.01 0.04 0.00 -0.02 -0.02 0.02 0.01 0.05 14 6 0.02 -0.01 0.04 0.00 0.02 -0.02 -0.02 0.01 -0.05 15 6 -0.14 0.01 -0.18 0.12 -0.13 0.16 0.24 -0.15 0.28 16 1 0.23 -0.19 0.20 0.02 0.04 -0.06 0.06 -0.32 0.00 17 1 0.23 0.19 0.20 0.02 -0.04 -0.06 -0.06 -0.32 0.00 18 1 0.27 -0.06 0.35 0.07 0.09 0.09 0.03 -0.15 0.10 19 1 0.01 -0.13 0.15 0.01 0.10 -0.11 -0.02 -0.10 0.16 20 1 0.01 0.13 0.15 0.01 -0.10 -0.11 0.02 -0.10 -0.16 21 1 0.27 0.06 0.35 0.07 -0.09 0.09 -0.03 -0.15 -0.10 22 1 0.03 0.08 0.07 -0.04 -0.10 -0.09 -0.04 -0.05 -0.05 23 1 0.03 -0.08 0.07 -0.04 0.10 -0.09 0.04 -0.05 0.05 52 53 54 A A A Frequencies -- 2651.0622 2657.0471 2673.2247 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1841 25.9079 76.3106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.05 0.00 0.74 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.64 0.00 0.17 -0.05 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.05 0.00 0.01 0.00 0.00 0.00 0.06 0.00 -0.02 14 6 0.05 0.00 -0.01 0.00 0.00 0.00 0.06 0.00 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 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 0.43 0.18 0.16 0.02 0.01 0.01 -0.43 -0.18 -0.16 20 1 -0.43 0.18 -0.16 0.02 -0.01 0.01 -0.43 0.18 -0.16 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 -0.31 -0.17 0.36 0.01 0.00 -0.01 -0.30 -0.18 0.36 23 1 0.31 -0.17 -0.36 0.01 0.00 -0.01 -0.30 0.18 0.36 55 56 57 A A A Frequencies -- 2697.1543 2732.6517 2733.9116 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3676 9.0416 43.2446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 -0.02 5 1 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 6 1 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 13 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.01 -0.02 -0.03 14 6 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.01 0.02 -0.03 15 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 16 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 17 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 18 1 0.00 0.00 0.00 0.02 0.13 -0.01 -0.02 -0.12 0.01 19 1 -0.01 0.00 0.00 -0.45 -0.17 -0.13 0.45 0.17 0.13 20 1 -0.01 0.00 0.00 0.45 -0.17 0.13 0.45 -0.17 0.13 21 1 0.00 0.00 0.00 -0.02 0.13 0.01 -0.02 0.12 0.01 22 1 -0.02 -0.01 0.02 -0.32 -0.16 0.33 -0.32 -0.15 0.33 23 1 -0.02 0.01 0.02 0.32 -0.16 -0.33 -0.32 0.15 0.33 58 59 60 A A A Frequencies -- 2737.3231 2741.4490 2747.5141 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.1951 38.6726 176.3433 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 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.04 -0.03 3 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.03 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 0.16 -0.17 0.05 -0.12 0.13 0.17 -0.44 0.46 6 1 0.06 0.16 0.17 0.05 0.12 0.13 -0.17 -0.44 -0.46 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 12 6 0.01 0.05 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 13 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 -0.01 0.05 0.00 -0.01 0.05 0.00 0.00 0.02 0.00 16 1 0.08 0.07 0.09 0.07 0.07 0.08 0.04 0.03 0.04 17 1 -0.08 0.07 -0.09 0.07 -0.07 0.08 -0.04 0.03 -0.04 18 1 -0.10 -0.62 0.05 0.10 0.65 -0.06 -0.04 -0.23 0.02 19 1 -0.09 -0.03 -0.03 0.09 0.03 0.03 -0.02 -0.01 -0.01 20 1 0.09 -0.03 0.03 0.09 -0.03 0.03 0.02 -0.01 0.01 21 1 0.10 -0.62 -0.05 0.10 -0.65 -0.06 0.04 -0.23 -0.02 22 1 -0.06 -0.03 0.06 -0.05 -0.02 0.05 -0.01 0.00 0.01 23 1 0.06 -0.03 -0.06 -0.05 0.02 0.05 0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 2752.6206 2759.1069 2770.1338 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5685 75.1678 144.5037 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 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 4 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.17 -0.44 0.47 0.00 0.01 -0.01 0.04 -0.09 0.10 6 1 0.17 0.44 0.47 0.00 0.01 0.01 0.04 0.09 0.10 7 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.01 -0.03 -0.03 -0.03 -0.03 -0.02 -0.04 11 6 0.01 0.00 0.01 0.03 -0.03 0.03 -0.03 0.02 -0.04 12 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 -0.10 -0.09 -0.12 0.38 0.34 0.46 0.37 0.34 0.44 17 1 -0.10 0.09 -0.12 -0.38 0.34 -0.46 0.37 -0.34 0.44 18 1 -0.02 -0.15 0.01 0.03 0.15 -0.01 -0.03 -0.16 0.01 19 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.03 -0.01 -0.01 20 1 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 -0.01 21 1 -0.02 0.15 0.01 -0.03 0.15 0.01 -0.03 0.16 0.01 22 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 23 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.848821643.952031763.84438 X 0.99984 0.00000 0.01798 Y 0.00000 1.00000 0.00000 Z -0.01798 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90003 1.09781 1.02319 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.7 (Joules/Mol) 112.13448 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.56 160.86 239.54 299.05 308.63 (Kelvin) 326.33 371.84 514.82 651.08 745.08 803.10 822.75 1001.85 1108.61 1110.81 1140.16 1193.40 1235.78 1238.27 1342.82 1360.88 1378.18 1407.45 1419.96 1440.22 1450.65 1481.59 1503.69 1515.00 1537.58 1563.01 1595.37 1643.91 1645.33 1681.37 1688.52 1711.70 1715.28 1728.48 1829.87 1844.60 1848.50 1852.69 1872.77 1877.64 1937.65 1992.38 2077.34 2229.20 2299.63 3814.28 3822.89 3846.17 3880.60 3931.67 3933.48 3938.39 3944.33 3953.06 3960.40 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.801 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407382D-66 -66.389998 -152.868620 Total V=0 0.638338D+16 15.805051 36.392474 Vib (Bot) 0.930195D-80 -80.031426 -184.279168 Vib (Bot) 1 0.226547D+01 0.355158 0.817780 Vib (Bot) 2 0.183122D+01 0.262740 0.604980 Vib (Bot) 3 0.121182D+01 0.083437 0.192121 Vib (Bot) 4 0.956406D+00 -0.019358 -0.044573 Vib (Bot) 5 0.924237D+00 -0.034216 -0.078786 Vib (Bot) 6 0.869594D+00 -0.060683 -0.139728 Vib (Bot) 7 0.752112D+00 -0.123718 -0.284871 Vib (Bot) 8 0.512983D+00 -0.289897 -0.667512 Vib (Bot) 9 0.378177D+00 -0.422305 -0.972393 Vib (Bot) 10 0.312306D+00 -0.505420 -1.163772 Vib (Bot) 11 0.278938D+00 -0.554493 -1.276767 Vib (Bot) 12 0.268653D+00 -0.570809 -1.314336 Vib (V=0) 0.145755D+03 2.163623 4.981926 Vib (V=0) 1 0.281999D+01 0.450247 1.036732 Vib (V=0) 2 0.239825D+01 0.379894 0.874739 Vib (V=0) 3 0.181092D+01 0.257898 0.593833 Vib (V=0) 4 0.157922D+01 0.198442 0.456930 Vib (V=0) 5 0.155082D+01 0.190560 0.438781 Vib (V=0) 6 0.150309D+01 0.176986 0.407525 Vib (V=0) 7 0.140315D+01 0.147103 0.338717 Vib (V=0) 8 0.121635D+01 0.085057 0.195852 Vib (V=0) 9 0.112691D+01 0.051890 0.119480 Vib (V=0) 10 0.108952D+01 0.037236 0.085738 Vib (V=0) 11 0.107254D+01 0.030415 0.070033 Vib (V=0) 12 0.106760D+01 0.028410 0.065417 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594085D+06 5.773848 13.294777 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000044 0.000000012 0.000000012 2 6 -0.000000018 0.000000105 0.000000027 3 6 -0.000000096 -0.000000073 0.000000003 4 1 -0.000000001 0.000000004 0.000000028 5 1 0.000000006 0.000000007 -0.000000009 6 1 -0.000000013 -0.000000011 -0.000000025 7 1 0.000000003 0.000000003 0.000000005 8 8 0.000000030 -0.000000031 0.000000009 9 8 0.000000001 -0.000000011 -0.000000021 10 6 -0.000000023 0.000000081 -0.000000036 11 6 -0.000000022 -0.000000073 -0.000000007 12 6 0.000000026 0.000000013 -0.000000025 13 6 0.000000008 -0.000000040 0.000000022 14 6 0.000000012 0.000000030 0.000000019 15 6 0.000000119 -0.000000002 -0.000000011 16 1 -0.000000005 -0.000000003 0.000000009 17 1 -0.000000003 -0.000000002 0.000000004 18 1 -0.000000004 0.000000002 -0.000000004 19 1 -0.000000013 -0.000000024 0.000000003 20 1 -0.000000041 0.000000021 -0.000000013 21 1 -0.000000017 -0.000000015 0.000000009 22 1 0.000000002 0.000000016 0.000000000 23 1 0.000000006 -0.000000008 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000119 RMS 0.000000032 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000070 RMS 0.000000013 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 --- -0.09982 0.00096 0.00137 0.00156 0.00276 Eigenvalues --- 0.00642 0.01074 0.01211 0.01238 0.01544 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02455 0.02702 0.02983 0.03118 Eigenvalues --- 0.03182 0.03705 0.03859 0.03949 0.04551 Eigenvalues --- 0.04590 0.04626 0.04840 0.05331 0.05374 Eigenvalues --- 0.06061 0.06232 0.06422 0.07569 0.09322 Eigenvalues --- 0.10198 0.10241 0.10605 0.12985 0.15255 Eigenvalues --- 0.18455 0.20154 0.22597 0.22809 0.23486 Eigenvalues --- 0.24132 0.24921 0.26028 0.26082 0.26379 Eigenvalues --- 0.26565 0.26634 0.27614 0.28282 0.29315 Eigenvalues --- 0.30181 0.32430 0.32622 0.34101 0.40547 Eigenvalues --- 0.48185 0.48691 0.58002 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R14 R17 1 0.57748 0.57747 -0.16467 0.16172 -0.14556 R15 D14 D16 D23 D35 1 -0.14556 0.14386 -0.14386 -0.11831 0.11831 Angle between quadratic step and forces= 82.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R2 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R3 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R4 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R5 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R6 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R7 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R8 4.05249 0.00000 0.00000 0.00001 0.00001 4.05249 R9 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R10 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R11 4.05250 0.00000 0.00000 0.00000 0.00000 4.05249 R12 4.29193 0.00000 0.00000 0.00000 0.00000 4.29193 R13 4.29193 0.00000 0.00000 0.00000 0.00000 4.29193 R14 2.65757 0.00000 0.00000 0.00000 0.00000 2.65757 R15 2.62797 0.00000 0.00000 0.00000 0.00000 2.62797 R16 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R17 2.62797 0.00000 0.00000 0.00000 0.00000 2.62797 R18 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R19 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R20 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R21 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R22 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R23 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R24 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R25 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R26 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R27 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 A1 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A2 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A3 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A4 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A5 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A6 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A7 2.30117 0.00000 0.00000 0.00000 0.00000 2.30118 A8 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A9 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 A10 1.94096 0.00000 0.00000 0.00000 0.00000 1.94096 A11 1.53290 0.00000 0.00000 0.00000 0.00000 1.53290 A12 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A13 2.30118 0.00000 0.00000 0.00000 0.00000 2.30118 A14 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A15 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 A16 1.94096 0.00000 0.00000 0.00000 0.00000 1.94096 A17 1.53289 0.00000 0.00000 0.00000 0.00000 1.53290 A18 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A19 1.81213 0.00000 0.00000 0.00000 0.00000 1.81213 A20 1.81213 0.00000 0.00000 0.00000 0.00000 1.81213 A21 1.07246 0.00000 0.00000 0.00000 0.00000 1.07246 A22 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A23 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A24 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A25 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A26 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A27 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A28 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A29 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A30 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A31 1.69711 0.00000 0.00000 0.00000 0.00000 1.69711 A32 1.71090 0.00000 0.00000 0.00000 0.00000 1.71090 A33 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A34 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A35 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A36 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A37 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A38 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A39 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A40 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A41 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A42 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A43 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A44 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A45 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A46 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A47 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A48 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A49 1.69711 0.00000 0.00000 0.00000 0.00000 1.69711 A50 1.71090 0.00000 0.00000 0.00000 0.00000 1.71090 A51 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A52 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A53 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A54 2.14660 0.00000 0.00000 0.00000 0.00000 2.14660 A55 2.14660 0.00000 0.00000 0.00000 0.00000 2.14660 D1 2.58753 0.00000 0.00000 0.00000 0.00000 2.58753 D2 -2.58753 0.00000 0.00000 0.00000 0.00000 -2.58753 D3 -1.56449 0.00000 0.00000 0.00000 0.00000 -1.56449 D4 -0.45637 0.00000 0.00000 0.00000 0.00000 -0.45637 D5 0.45637 0.00000 0.00000 0.00000 0.00000 0.45637 D6 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 D7 1.98680 0.00000 0.00000 0.00000 0.00000 1.98680 D8 -2.08566 0.00000 0.00000 0.00000 0.00000 -2.08566 D9 -0.05722 0.00000 0.00000 0.00000 0.00000 -0.05722 D10 -1.98680 0.00000 0.00000 0.00000 0.00000 -1.98680 D11 2.08566 0.00000 0.00000 0.00000 0.00000 2.08566 D12 0.05722 0.00000 0.00000 0.00000 0.00000 0.05722 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.54317 0.00000 0.00000 0.00000 0.00000 2.54318 D15 -1.80654 0.00000 0.00000 0.00000 0.00000 -1.80654 D16 -2.54318 0.00000 0.00000 0.00000 0.00000 -2.54318 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 D19 1.80654 0.00000 0.00000 0.00000 0.00000 1.80654 D20 -1.93347 0.00000 0.00000 0.00000 0.00000 -1.93347 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.03617 0.00000 0.00000 0.00000 0.00000 -0.03617 D23 -2.71085 0.00000 0.00000 0.00000 0.00000 -2.71085 D24 1.95621 0.00000 0.00000 0.00000 0.00000 1.95621 D25 -1.01688 0.00000 0.00000 0.00000 0.00000 -1.01688 D26 1.10290 0.00000 0.00000 0.00000 0.00000 1.10290 D27 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D28 1.31391 0.00000 0.00000 0.00000 0.00000 1.31391 D29 -2.84949 0.00000 0.00000 0.00000 0.00000 -2.84949 D30 -0.81758 0.00000 0.00000 0.00000 0.00000 -0.81757 D31 -3.02752 0.00000 0.00000 0.00000 0.00000 -3.02752 D32 -0.90774 0.00000 0.00000 0.00000 0.00000 -0.90774 D33 1.12418 0.00000 0.00000 0.00000 0.00000 1.12418 D34 0.03617 0.00000 0.00000 0.00000 0.00000 0.03617 D35 2.71085 0.00000 0.00000 0.00000 0.00000 2.71085 D36 -1.95621 0.00000 0.00000 0.00000 0.00000 -1.95621 D37 1.01688 0.00000 0.00000 0.00000 0.00000 1.01688 D38 -1.10290 0.00000 0.00000 0.00000 0.00000 -1.10290 D39 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D40 -1.31391 0.00000 0.00000 0.00000 0.00000 -1.31391 D41 2.84949 0.00000 0.00000 0.00000 0.00000 2.84949 D42 0.81757 0.00000 0.00000 0.00000 0.00000 0.81757 D43 3.02752 0.00000 0.00000 0.00000 0.00000 3.02752 D44 0.90774 0.00000 0.00000 0.00000 0.00000 0.90774 D45 -1.12418 0.00000 0.00000 0.00000 0.00000 -1.12418 D46 1.20927 0.00000 0.00000 0.00000 0.00000 1.20927 D47 -0.50833 0.00000 0.00000 0.00000 0.00000 -0.50833 D48 -1.20927 0.00000 0.00000 0.00000 0.00000 -1.20927 D49 0.50833 0.00000 0.00000 0.00000 0.00000 0.50833 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.96997 0.00000 0.00000 0.00000 0.00000 2.96997 D52 -2.96997 0.00000 0.00000 0.00000 0.00000 -2.96997 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.15998 0.00000 0.00000 0.00000 0.00000 -1.15998 D55 0.61602 0.00000 0.00000 0.00000 0.00000 0.61602 D56 -2.95427 0.00000 0.00000 0.00000 0.00000 -2.95427 D57 1.80818 0.00000 0.00000 0.00000 0.00000 1.80818 D58 -2.69900 0.00000 0.00000 0.00000 0.00000 -2.69900 D59 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D60 1.15998 0.00000 0.00000 0.00000 0.00000 1.15998 D61 -0.61602 0.00000 0.00000 0.00000 0.00000 -0.61602 D62 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 D63 -1.80818 0.00000 0.00000 0.00000 0.00000 -1.80818 D64 2.69900 0.00000 0.00000 0.00000 0.00000 2.69900 D65 -0.01389 0.00000 0.00000 0.00000 0.00000 -0.01389 D66 -1.17332 0.00000 0.00000 0.00000 0.00000 -1.17332 D67 0.98945 0.00000 0.00000 0.00000 0.00000 0.98945 D68 2.99466 0.00000 0.00000 0.00000 0.00000 2.99466 D69 0.58683 0.00000 0.00000 0.00000 0.00000 0.58683 D70 2.74961 0.00000 0.00000 0.00000 0.00000 2.74961 D71 -1.52837 0.00000 0.00000 0.00000 0.00000 -1.52837 D72 -2.95954 0.00000 0.00000 0.00000 0.00000 -2.95954 D73 -0.79676 0.00000 0.00000 0.00000 0.00000 -0.79676 D74 1.20844 0.00000 0.00000 0.00000 0.00000 1.20844 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.15617 0.00000 0.00000 0.00000 0.00000 2.15617 D77 -2.09892 0.00000 0.00000 0.00000 0.00000 -2.09891 D78 -2.15617 0.00000 0.00000 0.00000 0.00000 -2.15617 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 D81 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 D82 -2.02811 0.00000 0.00000 0.00000 0.00000 -2.02810 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 -1.72178 0.00000 0.00000 0.00000 0.00000 -1.72178 D85 0.46336 0.00000 0.00000 0.00000 0.00000 0.46336 D86 2.53228 0.00000 0.00000 0.00000 0.00000 2.53227 D87 1.17332 0.00000 0.00000 0.00000 0.00000 1.17332 D88 -0.58683 0.00000 0.00000 0.00000 0.00000 -0.58683 D89 2.95954 0.00000 0.00000 0.00000 0.00000 2.95954 D90 -0.98945 0.00000 0.00000 0.00000 0.00000 -0.98945 D91 -2.74961 0.00000 0.00000 0.00000 0.00000 -2.74961 D92 0.79676 0.00000 0.00000 0.00000 0.00000 0.79676 D93 -2.99466 0.00000 0.00000 0.00000 0.00000 -2.99466 D94 1.52838 0.00000 0.00000 0.00000 0.00000 1.52837 D95 -1.20844 0.00000 0.00000 0.00000 0.00000 -1.20844 D96 -0.46335 0.00000 0.00000 0.00000 0.00000 -0.46336 D97 1.72179 0.00000 0.00000 0.00000 0.00000 1.72178 D98 -2.53227 0.00000 0.00000 0.00000 0.00000 -2.53227 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.732618D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4524 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4524 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0734 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4124 -DE/DX = 0.0 ! ! R8 R(2,12) 2.1445 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0734 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4124 -DE/DX = 0.0 ! ! R11 R(3,15) 2.1445 -DE/DX = 0.0 ! ! R12 R(4,19) 2.2712 -DE/DX = 0.0 ! ! R13 R(4,20) 2.2712 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4063 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3907 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0853 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3907 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0853 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5074 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0896 -DE/DX = 0.0 ! ! R21 R(13,14) 1.541 -DE/DX = 0.0 ! ! R22 R(13,19) 1.1086 -DE/DX = 0.0 ! ! R23 R(13,23) 1.1101 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5074 -DE/DX = 0.0 ! ! R25 R(14,20) 1.1086 -DE/DX = 0.0 ! ! R26 R(14,22) 1.1101 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0896 -DE/DX = 0.0 ! ! A1 A(4,1,7) 115.8997 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.7401 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.7401 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.2059 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.2059 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.6728 -DE/DX = 0.0 ! ! A7 A(3,2,5) 131.8476 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.2048 -DE/DX = 0.0 ! ! A9 A(3,2,12) 107.7672 -DE/DX = 0.0 ! ! A10 A(5,2,9) 111.2087 -DE/DX = 0.0 ! ! A11 A(5,2,12) 87.8285 -DE/DX = 0.0 ! ! A12 A(9,2,12) 102.6312 -DE/DX = 0.0 ! ! A13 A(2,3,6) 131.8477 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.2048 -DE/DX = 0.0 ! ! A15 A(2,3,15) 107.7671 -DE/DX = 0.0 ! ! A16 A(6,3,8) 111.2087 -DE/DX = 0.0 ! ! A17 A(6,3,15) 87.8283 -DE/DX = 0.0 ! ! A18 A(8,3,15) 102.6313 -DE/DX = 0.0 ! ! A19 A(1,4,19) 103.8273 -DE/DX = 0.0 ! ! A20 A(1,4,20) 103.8272 -DE/DX = 0.0 ! ! A21 A(19,4,20) 61.4473 -DE/DX = 0.0 ! ! A22 A(1,8,3) 107.4022 -DE/DX = 0.0 ! ! A23 A(1,9,2) 107.4022 -DE/DX = 0.0 ! ! A24 A(11,10,15) 117.943 -DE/DX = 0.0 ! ! A25 A(11,10,16) 120.1483 -DE/DX = 0.0 ! ! A26 A(15,10,16) 121.1543 -DE/DX = 0.0 ! ! A27 A(10,11,12) 117.9429 -DE/DX = 0.0 ! ! A28 A(10,11,17) 120.1483 -DE/DX = 0.0 ! ! A29 A(12,11,17) 121.1543 -DE/DX = 0.0 ! ! A30 A(2,12,11) 95.6277 -DE/DX = 0.0 ! ! A31 A(2,12,13) 97.2372 -DE/DX = 0.0 ! ! A32 A(2,12,18) 98.0274 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.1865 -DE/DX = 0.0 ! ! A34 A(11,12,18) 120.6855 -DE/DX = 0.0 ! ! A35 A(13,12,18) 114.8025 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.8075 -DE/DX = 0.0 ! ! A37 A(12,13,19) 109.9046 -DE/DX = 0.0 ! ! A38 A(12,13,23) 107.9311 -DE/DX = 0.0 ! ! A39 A(14,13,19) 110.5898 -DE/DX = 0.0 ! ! A40 A(14,13,23) 109.5656 -DE/DX = 0.0 ! ! A41 A(19,13,23) 105.7649 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.8075 -DE/DX = 0.0 ! ! A43 A(13,14,20) 110.5898 -DE/DX = 0.0 ! ! A44 A(13,14,22) 109.5657 -DE/DX = 0.0 ! ! A45 A(15,14,20) 109.9046 -DE/DX = 0.0 ! ! A46 A(15,14,22) 107.9311 -DE/DX = 0.0 ! ! A47 A(20,14,22) 105.7649 -DE/DX = 0.0 ! ! A48 A(3,15,10) 95.6276 -DE/DX = 0.0 ! ! A49 A(3,15,14) 97.2371 -DE/DX = 0.0 ! ! A50 A(3,15,21) 98.0274 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.1865 -DE/DX = 0.0 ! ! A52 A(10,15,21) 120.6856 -DE/DX = 0.0 ! ! A53 A(14,15,21) 114.8025 -DE/DX = 0.0 ! ! A54 A(4,19,13) 122.991 -DE/DX = 0.0 ! ! A55 A(4,20,14) 122.991 -DE/DX = 0.0 ! ! D1 D(7,1,4,19) 148.2547 -DE/DX = 0.0 ! ! D2 D(7,1,4,20) -148.2546 -DE/DX = 0.0 ! ! D3 D(8,1,4,19) -89.6388 -DE/DX = 0.0 ! ! D4 D(8,1,4,20) -26.1481 -DE/DX = 0.0 ! ! D5 D(9,1,4,19) 26.1482 -DE/DX = 0.0 ! ! D6 D(9,1,4,20) 89.6389 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 113.8353 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -119.4995 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -3.2785 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -113.8352 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 119.4995 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 3.2785 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) -0.0002 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 145.7131 -DE/DX = 0.0 ! ! D15 D(5,2,3,15) -103.5071 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -145.7133 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D18 D(9,2,3,15) 110.7798 -DE/DX = 0.0 ! ! D19 D(12,2,3,6) 103.507 -DE/DX = 0.0 ! ! D20 D(12,2,3,8) -110.7797 -DE/DX = 0.0 ! ! D21 D(12,2,3,15) 0.0001 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -2.0724 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -155.3203 -DE/DX = 0.0 ! ! D24 D(12,2,9,1) 112.0827 -DE/DX = 0.0 ! ! D25 D(3,2,12,11) -58.2632 -DE/DX = 0.0 ! ! D26 D(3,2,12,13) 63.1914 -DE/DX = 0.0 ! ! D27 D(3,2,12,18) 179.6118 -DE/DX = 0.0 ! ! D28 D(5,2,12,11) 75.2814 -DE/DX = 0.0 ! ! D29 D(5,2,12,13) -163.264 -DE/DX = 0.0 ! ! D30 D(5,2,12,18) -46.8436 -DE/DX = 0.0 ! ! D31 D(9,2,12,11) -173.4643 -DE/DX = 0.0 ! ! D32 D(9,2,12,13) -52.0097 -DE/DX = 0.0 ! ! D33 D(9,2,12,18) 64.4107 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 2.0723 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 155.3205 -DE/DX = 0.0 ! ! D36 D(15,3,8,1) -112.0827 -DE/DX = 0.0 ! ! D37 D(2,3,15,10) 58.2631 -DE/DX = 0.0 ! ! D38 D(2,3,15,14) -63.1915 -DE/DX = 0.0 ! ! D39 D(2,3,15,21) -179.6119 -DE/DX = 0.0 ! ! D40 D(6,3,15,10) -75.2815 -DE/DX = 0.0 ! ! D41 D(6,3,15,14) 163.2639 -DE/DX = 0.0 ! ! D42 D(6,3,15,21) 46.8435 -DE/DX = 0.0 ! ! D43 D(8,3,15,10) 173.4642 -DE/DX = 0.0 ! ! D44 D(8,3,15,14) 52.0096 -DE/DX = 0.0 ! ! D45 D(8,3,15,21) -64.4108 -DE/DX = 0.0 ! ! D46 D(1,4,19,13) 69.2861 -DE/DX = 0.0 ! ! D47 D(20,4,19,13) -29.1251 -DE/DX = 0.0 ! ! D48 D(1,4,20,14) -69.2863 -DE/DX = 0.0 ! ! D49 D(19,4,20,14) 29.125 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 170.167 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) -170.1669 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) 0.0 -DE/DX = 0.0 ! ! D54 D(11,10,15,3) -66.4617 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) 35.2954 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) -169.2673 -DE/DX = 0.0 ! ! D57 D(16,10,15,3) 103.6014 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) -154.6415 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) 0.7957 -DE/DX = 0.0 ! ! D60 D(10,11,12,2) 66.4618 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) -35.2955 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) 169.2675 -DE/DX = 0.0 ! ! D63 D(17,11,12,2) -103.6012 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) 154.6414 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) -0.7956 -DE/DX = 0.0 ! ! D66 D(2,12,13,14) -67.2264 -DE/DX = 0.0 ! ! D67 D(2,12,13,19) 56.6916 -DE/DX = 0.0 ! ! D68 D(2,12,13,23) 171.5813 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 33.6231 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 157.541 -DE/DX = 0.0 ! ! D71 D(11,12,13,23) -87.5693 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) -169.569 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -45.651 -DE/DX = 0.0 ! ! D74 D(18,12,13,23) 69.2387 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) -0.0001 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 123.5393 -DE/DX = 0.0 ! ! D77 D(12,13,14,22) -120.259 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -123.5395 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) -0.0001 -DE/DX = 0.0 ! ! D80 D(19,13,14,22) 116.2016 -DE/DX = 0.0 ! ! D81 D(23,13,14,15) 120.2587 -DE/DX = 0.0 ! ! D82 D(23,13,14,20) -116.2019 -DE/DX = 0.0 ! ! D83 D(23,13,14,22) -0.0001 -DE/DX = 0.0 ! ! D84 D(12,13,19,4) -98.6508 -DE/DX = 0.0 ! ! D85 D(14,13,19,4) 26.5485 -DE/DX = 0.0 ! ! D86 D(23,13,19,4) 145.0888 -DE/DX = 0.0 ! ! D87 D(13,14,15,3) 67.2264 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) -33.6228 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) 169.569 -DE/DX = 0.0 ! ! D90 D(20,14,15,3) -56.6915 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -157.5408 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 45.651 -DE/DX = 0.0 ! ! D93 D(22,14,15,3) -171.5812 -DE/DX = 0.0 ! ! D94 D(22,14,15,10) 87.5695 -DE/DX = 0.0 ! ! D95 D(22,14,15,21) -69.2387 -DE/DX = 0.0 ! ! D96 D(13,14,20,4) -26.5482 -DE/DX = 0.0 ! ! D97 D(15,14,20,4) 98.651 -DE/DX = 0.0 ! ! D98 D(22,14,20,4) -145.0885 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C9H12O2|TK1414|24-Nov-201 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.4158910457,0.504458158,0.0000149375|C,-1.31 71081973,1.2058131105,-1.3549810223|C,-1.3172804434,-0.1950461379,-1.3 557167326|H,0.2729311028,0.5039044813,1.0882311624|H,-1.5772318799,1.9 223797686,-2.1106996108|H,-1.5775830757,-0.9107556557,-2.1121852912|H, 1.4578433501,0.5045115015,-0.3469111223|O,-0.2482527754,-0.6601934843, -0.5584485578|O,-0.2479649486,1.6698593509,-0.5572254991|C,-3.96896653 93,-0.1976063814,-1.0620784337|C,-3.9687910838,1.2087215041,-1.0613404 507|C,-3.0394361717,1.8598377929,-0.2574174299|C,-2.6485213339,1.27475 37543,1.0757050836|C,-2.6487123781,-0.2662114515,1.0748960524|C,-3.039 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AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 17:46:20 2016.