Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6952. 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 02-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\exo_da_am1.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 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=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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=700000,71=1,135=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.30644 -0.69882 -0.66356 H -2.91466 -1.25545 -1.39096 C -2.30676 0.69787 -0.66382 H -2.91519 1.25395 -1.39146 C -1.3704 -1.35559 0.13444 H -1.21138 -2.44142 0.03123 C -1.37102 1.35536 0.13393 H -1.21241 2.4412 0.03021 C -0.966 -0.76079 1.43908 H 0.04479 -1.14538 1.74532 H -1.69305 -1.13038 2.21564 C -0.96633 0.76129 1.43879 H -1.69355 1.13085 2.21521 H 0.0443 1.14646 1.74483 C 0.29224 -0.70513 -1.09966 H -0.06588 -1.34717 -1.90792 C 0.29211 0.70495 -1.09983 H -0.06608 1.34677 -1.90822 C 1.42537 -1.13973 -0.23831 C 1.42507 1.13993 -0.23843 O 2.07743 0.00021 0.27397 O 1.88636 -2.21862 0.09812 O 1.88572 2.21897 0.09797 Add virtual bond connecting atoms C15 and C5 Dist= 4.10D+00. Add virtual bond connecting atoms C17 and C7 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3967 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4898 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.1704 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1705 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.124 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1262 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.124 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4101 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4882 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4882 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3986 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.765 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.1162 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3984 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.1171 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.7638 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.4805 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.6929 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 92.7326 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 115.8583 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 97.5543 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 99.8081 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 120.4804 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 119.6944 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 92.7343 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 115.8593 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 97.5536 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 99.8009 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 110.249 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 107.3132 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 113.5175 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2843 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0234 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1582 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 113.5157 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 107.313 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 110.2479 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1576 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.025 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2866 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 89.6238 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 107.4395 calculate D2E/DX2 analytically ! ! A33 A(5,15,19) 99.5938 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.9811 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 120.4057 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 106.9876 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 107.4372 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 89.618 calculate D2E/DX2 analytically ! ! A39 A(7,17,20) 99.5979 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 125.9837 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 106.9864 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 120.4069 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 109.0496 calculate D2E/DX2 analytically ! ! A44 A(15,19,22) 134.8496 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 116.1006 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 109.05 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 134.85 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 116.0998 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.9179 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0028 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -170.3513 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 170.3487 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 1.3426 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -155.3233 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 101.7599 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -168.9719 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) 34.3621 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) -68.5547 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 168.9646 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) -34.3626 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 68.5472 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -1.3471 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) 155.3257 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -101.7645 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) -156.8387 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) 87.8173 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -32.8827 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) 45.4536 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) -69.8903 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.4097 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -57.9641 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -173.3081 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 65.9919 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -68.4861 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 59.3769 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,19) 170.7034 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) 52.7522 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) -179.3848 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) -68.0583 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 170.7486 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -61.3884 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) 49.9382 calculate D2E/DX2 analytically ! ! D35 D(3,7,12,9) 32.881 calculate D2E/DX2 analytically ! ! D36 D(3,7,12,13) -87.8171 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,14) 156.8369 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.4051 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) 69.8969 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) -45.4492 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -65.9917 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 173.3102 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 57.9641 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,15) -59.3579 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,18) 68.505 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,20) -170.684 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) 179.4037 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -52.7333 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) 68.0776 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 61.4081 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -170.729 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,20) -49.918 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) 0.0014 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) 119.6542 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) -124.0756 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) 124.0799 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -116.2673 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0029 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) -119.6532 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0004 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 116.2698 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) -0.0105 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,18) -102.686 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,20) 106.1711 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) 102.6733 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0022 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -151.1451 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,7) -106.1888 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 151.1357 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0073 calculate D2E/DX2 analytically ! ! D71 D(5,15,19,21) -111.1107 calculate D2E/DX2 analytically ! ! D72 D(5,15,19,22) 69.0577 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) 153.6412 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,22) -26.1903 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) 0.5711 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,22) -179.2605 calculate D2E/DX2 analytically ! ! D77 D(7,17,20,21) 111.1218 calculate D2E/DX2 analytically ! ! D78 D(7,17,20,23) -69.0469 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,21) -0.5588 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) 179.2725 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,21) -153.6342 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) 26.197 calculate D2E/DX2 analytically ! ! D83 D(15,19,21,20) -0.9206 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) 178.9464 calculate D2E/DX2 analytically ! ! D85 D(17,20,21,19) 0.916 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) -178.9508 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306442 -0.698824 -0.663564 2 1 0 -2.914660 -1.255449 -1.390964 3 6 0 -2.306756 0.697868 -0.663822 4 1 0 -2.915190 1.253949 -1.391459 5 6 0 -1.370401 -1.355589 0.134442 6 1 0 -1.211375 -2.441415 0.031227 7 6 0 -1.371022 1.355364 0.133927 8 1 0 -1.212414 2.441202 0.030214 9 6 0 -0.966002 -0.760791 1.439080 10 1 0 0.044791 -1.145379 1.745323 11 1 0 -1.693053 -1.130382 2.215642 12 6 0 -0.966332 0.761288 1.438789 13 1 0 -1.693551 1.130850 2.215208 14 1 0 0.044302 1.146460 1.744831 15 6 0 0.292241 -0.705128 -1.099661 16 1 0 -0.065875 -1.347169 -1.907916 17 6 0 0.292112 0.704951 -1.099827 18 1 0 -0.066077 1.346772 -1.908216 19 6 0 1.425372 -1.139727 -0.238314 20 6 0 1.425065 1.139930 -0.238430 21 8 0 2.077435 0.000211 0.273965 22 8 0 1.886355 -2.218619 0.098116 23 8 0 1.885722 2.218971 0.097967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099487 0.000000 3 C 1.396692 2.171113 0.000000 4 H 2.171112 2.509398 1.099488 0.000000 5 C 1.394391 2.172931 2.393882 3.394766 0.000000 6 H 2.172218 2.516013 3.396771 4.310770 1.102253 7 C 2.393886 3.394769 1.394383 2.172911 2.710953 8 H 3.396761 4.310756 2.172207 2.515983 3.801506 9 C 2.494340 3.471470 2.889205 3.983775 1.489766 10 H 3.395651 4.313556 3.838139 4.935348 2.154506 11 H 2.975284 3.809931 3.465609 4.493310 2.118069 12 C 2.889240 3.983806 2.494340 3.471465 2.519079 13 H 3.465641 4.493329 2.975283 3.809935 3.258281 14 H 3.838155 4.935366 3.395632 4.313521 3.294691 15 C 2.635028 3.266791 2.985488 3.769714 2.170366 16 H 2.643653 2.896762 3.278947 3.892446 2.423445 17 C 2.985531 3.769790 2.635197 3.266992 2.921163 18 H 3.279155 3.892753 2.643905 2.897085 3.629940 19 C 3.781755 4.491979 4.181697 5.089195 2.828761 20 C 4.181614 5.089144 3.781913 4.492248 3.765804 21 O 4.537178 5.410146 4.537323 5.410342 3.707456 22 O 4.524321 5.118086 5.164167 6.110024 3.369362 23 O 5.164077 6.110006 4.524483 5.118439 4.835406 6 7 8 9 10 6 H 0.000000 7 C 3.801521 0.000000 8 H 4.882617 1.102251 0.000000 9 C 2.206072 2.519043 3.506905 0.000000 10 H 2.489134 3.294668 4.169619 1.124009 0.000000 11 H 2.592777 3.258247 4.214656 1.126166 1.800424 12 C 3.506934 1.489753 2.206071 1.522079 2.179842 13 H 4.214658 2.118056 2.592820 2.170255 2.902386 14 H 4.169654 2.154482 2.489097 2.179863 2.291839 15 C 2.560168 2.921269 3.666060 2.833987 2.889461 16 H 2.503961 3.629906 4.407114 3.515174 3.660481 17 C 3.665975 2.170530 2.560304 3.190188 3.402906 18 H 4.407211 2.423490 2.503872 4.056609 4.423964 19 C 2.952876 3.766147 4.455679 2.945490 2.416785 20 C 4.455285 2.828986 2.953265 3.484822 3.326119 21 O 4.103259 3.707817 4.103774 3.346509 2.758426 22 O 3.106452 4.835819 5.596509 3.472663 2.693788 23 O 5.596040 3.369494 3.106835 4.337038 4.173926 11 12 13 14 15 11 H 0.000000 12 C 2.170263 0.000000 13 H 2.261232 1.126166 0.000000 14 H 2.902426 1.124011 1.800453 0.000000 15 C 3.887604 3.190315 4.278147 3.403085 0.000000 16 H 4.438292 4.056704 5.078391 4.424125 1.092584 17 C 4.278044 2.833977 3.887635 2.889363 1.410079 18 H 5.078341 3.515067 4.438234 3.660200 2.234378 19 C 3.968194 3.485223 4.571977 3.326690 1.488214 20 C 4.571591 2.945371 3.968147 2.416583 2.330075 21 O 4.389183 3.346725 4.389431 2.758797 2.360354 22 O 4.298876 4.337634 5.340107 4.174756 2.503303 23 O 5.339508 3.472298 4.298594 2.693189 3.538905 16 17 18 19 20 16 H 0.000000 17 C 2.234359 0.000000 18 H 2.693941 1.092578 0.000000 19 C 2.248204 2.330090 3.345993 0.000000 20 C 3.346005 1.488218 2.248216 2.279657 0.000000 21 O 3.342127 2.360369 3.342123 1.409636 1.409643 22 O 2.931687 3.538918 4.533141 1.220532 3.406744 23 O 4.533172 2.503310 2.931727 3.406737 1.220532 21 22 23 21 O 0.000000 22 O 2.233974 0.000000 23 O 2.233971 4.437590 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306442 -0.698824 -0.663564 2 1 0 -2.914660 -1.255449 -1.390964 3 6 0 -2.306756 0.697868 -0.663822 4 1 0 -2.915190 1.253949 -1.391459 5 6 0 -1.370401 -1.355589 0.134442 6 1 0 -1.211375 -2.441415 0.031227 7 6 0 -1.371022 1.355364 0.133927 8 1 0 -1.212414 2.441202 0.030214 9 6 0 -0.966002 -0.760791 1.439080 10 1 0 0.044791 -1.145379 1.745323 11 1 0 -1.693053 -1.130382 2.215642 12 6 0 -0.966332 0.761288 1.438789 13 1 0 -1.693551 1.130850 2.215208 14 1 0 0.044302 1.146460 1.744831 15 6 0 0.292241 -0.705128 -1.099661 16 1 0 -0.065875 -1.347169 -1.907916 17 6 0 0.292112 0.704951 -1.099827 18 1 0 -0.066077 1.346772 -1.908216 19 6 0 1.425372 -1.139727 -0.238314 20 6 0 1.425065 1.139930 -0.238430 21 8 0 2.077435 0.000211 0.273965 22 8 0 1.886355 -2.218619 0.098116 23 8 0 1.885722 2.218971 0.097967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200717 0.8807707 0.6753670 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5528343267 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198297792E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.39D-06 Max=9.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.68D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.04D-07 Max=5.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.63D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=2.49D-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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55554 -1.45668 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19014 -1.18107 -0.97164 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12755 0.13248 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148947 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859925 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148983 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859927 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080735 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861888 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080708 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861893 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151504 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892514 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897103 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151503 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897101 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892507 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205147 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829386 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205211 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829376 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677302 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677300 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264541 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263248 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263252 Mulliken charges: 1 1 C -0.148947 2 H 0.140075 3 C -0.148983 4 H 0.140073 5 C -0.080735 6 H 0.138112 7 C -0.080708 8 H 0.138107 9 C -0.151504 10 H 0.107486 11 H 0.102897 12 C -0.151503 13 H 0.102899 14 H 0.107493 15 C -0.205147 16 H 0.170614 17 C -0.205211 18 H 0.170624 19 C 0.322698 20 C 0.322700 21 O -0.264541 22 O -0.263248 23 O -0.263252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008872 3 C -0.008910 5 C 0.057377 7 C 0.057399 9 C 0.058880 12 C 0.058889 15 C -0.034533 17 C -0.034587 19 C 0.322698 20 C 0.322700 21 O -0.264541 22 O -0.263248 23 O -0.263252 APT charges: 1 1 C -0.148947 2 H 0.140075 3 C -0.148983 4 H 0.140073 5 C -0.080735 6 H 0.138112 7 C -0.080708 8 H 0.138107 9 C -0.151504 10 H 0.107486 11 H 0.102897 12 C -0.151503 13 H 0.102899 14 H 0.107493 15 C -0.205147 16 H 0.170614 17 C -0.205211 18 H 0.170624 19 C 0.322698 20 C 0.322700 21 O -0.264541 22 O -0.263248 23 O -0.263252 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008872 3 C -0.008910 5 C 0.057377 7 C 0.057399 9 C 0.058880 12 C 0.058889 15 C -0.034533 17 C -0.034587 19 C 0.322698 20 C 0.322700 21 O -0.264541 22 O -0.263248 23 O -0.263252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2721 Y= -0.0007 Z= -1.7787 Tot= 5.5641 N-N= 4.705528343267D+02 E-N=-8.432573239670D+02 KE=-4.715033942893D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.611 -0.003 117.867 8.110 -0.004 51.676 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 -0.000000577 -0.000073736 0.000007642 2 1 -0.000000336 0.000001588 -0.000004680 3 6 0.000005286 0.000075964 -0.000001370 4 1 -0.000002073 -0.000002523 -0.000004141 5 6 -0.000003302 -0.000006438 0.000000815 6 1 0.000003327 0.000003259 0.000001076 7 6 0.000002749 0.000008392 -0.000007165 8 1 0.000002797 -0.000002966 0.000001898 9 6 0.000004497 -0.000002735 -0.000002399 10 1 0.000008046 -0.000005100 -0.000008768 11 1 -0.000001621 0.000002578 0.000001288 12 6 0.000000194 -0.000002605 -0.000004680 13 1 0.000001254 -0.000001337 0.000002972 14 1 0.000004166 0.000003338 -0.000003368 15 6 0.000010845 -0.000033742 0.000000891 16 1 -0.000001283 0.000001549 0.000000480 17 6 0.000009564 0.000033476 0.000019663 18 1 -0.000004024 -0.000001559 0.000001600 19 6 -0.000015512 0.000018833 0.000003465 20 6 -0.000015458 -0.000019743 -0.000008166 21 8 -0.000008228 0.000001530 0.000001111 22 8 -0.000000883 0.000002288 0.000000965 23 8 0.000000571 -0.000000312 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075964 RMS 0.000015289 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070722 RMS 0.000007916 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 --- -0.06892 0.00192 0.00418 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02282 0.02495 0.02720 0.03328 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03882 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06515 0.07151 0.07719 0.07986 0.08411 Eigenvalues --- 0.09239 0.11053 0.11085 0.11591 0.11996 Eigenvalues --- 0.13307 0.14381 0.16819 0.17316 0.25812 Eigenvalues --- 0.30816 0.31429 0.31614 0.32106 0.33621 Eigenvalues --- 0.34300 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37292 0.38078 0.38875 0.39481 0.40227 Eigenvalues --- 0.40625 0.43479 0.50263 0.53253 0.60943 Eigenvalues --- 0.67512 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R8 R11 R18 D69 D67 1 -0.56842 -0.56832 0.14905 -0.13627 0.13625 R3 R5 R2 D9 D12 1 0.13099 0.13098 -0.12986 0.11395 -0.11393 RFO step: Lambda0=7.626999726D-11 Lambda=-4.33266197D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017152 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63937 0.00007 0.00000 0.00013 0.00013 2.63950 R3 2.63502 0.00000 0.00000 -0.00003 -0.00003 2.63499 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R6 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R7 2.81525 -0.00001 0.00000 -0.00001 -0.00001 2.81524 R8 4.10140 -0.00001 0.00000 0.00006 0.00006 4.10145 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81523 0.00000 0.00000 0.00002 0.00002 2.81524 R11 4.10171 -0.00002 0.00000 -0.00025 -0.00025 4.10145 R12 2.12407 0.00001 0.00000 0.00002 0.00002 2.12409 R13 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87631 0.00001 0.00000 0.00000 0.00000 2.87632 R15 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R16 2.12407 0.00000 0.00000 0.00001 0.00001 2.12409 R17 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R18 2.66466 0.00002 0.00000 0.00006 0.00006 2.66472 R19 2.81232 -0.00002 0.00000 -0.00004 -0.00004 2.81227 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.81233 -0.00002 0.00000 -0.00005 -0.00005 2.81227 R22 2.66383 -0.00001 0.00000 -0.00001 -0.00001 2.66382 R23 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R24 2.66384 -0.00001 0.00000 -0.00002 -0.00002 2.66382 R25 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 A1 2.10135 0.00000 0.00000 -0.00006 -0.00006 2.10129 A2 2.10775 0.00001 0.00000 0.00005 0.00005 2.10780 A3 2.06152 -0.00001 0.00000 0.00000 0.00000 2.06152 A4 2.10135 0.00000 0.00000 -0.00006 -0.00006 2.10129 A5 2.06153 -0.00001 0.00000 -0.00001 -0.00001 2.06152 A6 2.10773 0.00001 0.00000 0.00007 0.00007 2.10780 A7 2.10278 0.00000 0.00000 0.00003 0.00003 2.10281 A8 2.08903 0.00000 0.00000 0.00003 0.00003 2.08907 A9 1.61849 0.00001 0.00000 0.00003 0.00003 1.61852 A10 2.02211 0.00000 0.00000 -0.00002 -0.00002 2.02209 A11 1.70264 0.00000 0.00000 -0.00001 -0.00001 1.70264 A12 1.74198 -0.00002 0.00000 -0.00014 -0.00014 1.74184 A13 2.10278 0.00000 0.00000 0.00003 0.00003 2.10281 A14 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A15 1.61852 0.00001 0.00000 0.00000 0.00000 1.61852 A16 2.02213 0.00000 0.00000 -0.00004 -0.00004 2.02209 A17 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A18 1.74185 -0.00002 0.00000 -0.00002 -0.00002 1.74184 A19 1.92421 -0.00001 0.00000 -0.00005 -0.00005 1.92416 A20 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A21 1.98125 0.00001 0.00000 0.00000 0.00000 1.98125 A22 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A23 1.92027 0.00000 0.00000 0.00004 0.00004 1.92031 A24 1.90517 0.00000 0.00000 -0.00003 -0.00003 1.90514 A25 1.98122 0.00001 0.00000 0.00003 0.00003 1.98125 A26 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A27 1.92419 -0.00001 0.00000 -0.00003 -0.00003 1.92416 A28 1.90516 0.00000 0.00000 -0.00002 -0.00002 1.90514 A29 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A30 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A31 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A32 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A33 1.73824 -0.00001 0.00000 -0.00008 -0.00008 1.73816 A34 2.19878 0.00000 0.00000 -0.00001 -0.00001 2.19878 A35 2.10148 0.00001 0.00000 0.00008 0.00008 2.10155 A36 1.86729 0.00000 0.00000 -0.00002 -0.00002 1.86726 A37 1.87513 0.00000 0.00000 0.00003 0.00003 1.87516 A38 1.56413 0.00000 0.00000 0.00010 0.00010 1.56423 A39 1.73831 -0.00001 0.00000 -0.00015 -0.00015 1.73816 A40 2.19883 0.00000 0.00000 -0.00005 -0.00005 2.19878 A41 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A42 2.10150 0.00000 0.00000 0.00006 0.00006 2.10155 A43 1.90327 0.00000 0.00000 0.00002 0.00002 1.90330 A44 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A45 2.02634 0.00000 0.00000 -0.00002 -0.00002 2.02631 A46 1.90328 0.00000 0.00000 0.00001 0.00001 1.90330 A47 2.35358 0.00000 0.00000 0.00000 0.00000 2.35357 A48 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A49 1.88352 0.00000 0.00000 -0.00001 -0.00001 1.88351 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 -2.97319 0.00000 0.00000 0.00007 0.00007 -2.97312 D3 2.97315 0.00000 0.00000 -0.00003 -0.00003 2.97312 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02343 0.00000 0.00000 -0.00001 -0.00001 0.02342 D6 -2.71090 -0.00001 0.00000 -0.00014 -0.00014 -2.71104 D7 1.77604 0.00001 0.00000 0.00000 0.00000 1.77605 D8 -2.94912 0.00000 0.00000 0.00007 0.00007 -2.94904 D9 0.59973 -0.00001 0.00000 -0.00005 -0.00005 0.59968 D10 -1.19651 0.00001 0.00000 0.00009 0.00009 -1.19642 D11 2.94899 0.00000 0.00000 0.00005 0.00005 2.94904 D12 -0.59974 0.00001 0.00000 0.00006 0.00006 -0.59968 D13 1.19637 -0.00001 0.00000 0.00004 0.00004 1.19642 D14 -0.02351 0.00000 0.00000 0.00009 0.00009 -0.02342 D15 2.71095 0.00001 0.00000 0.00010 0.00010 2.71104 D16 -1.77613 -0.00001 0.00000 0.00008 0.00008 -1.77605 D17 -2.73735 0.00000 0.00000 0.00006 0.00006 -2.73730 D18 1.53270 0.00000 0.00000 0.00004 0.00004 1.53274 D19 -0.57391 0.00000 0.00000 0.00006 0.00006 -0.57385 D20 0.79332 0.00000 0.00000 -0.00008 -0.00008 0.79324 D21 -1.21982 0.00000 0.00000 -0.00009 -0.00009 -1.21990 D22 2.95676 0.00000 0.00000 -0.00007 -0.00007 2.95669 D23 -1.01166 0.00000 0.00000 0.00002 0.00002 -1.01165 D24 -3.02480 0.00000 0.00000 0.00001 0.00001 -3.02479 D25 1.15178 0.00000 0.00000 0.00003 0.00003 1.15180 D26 -1.19531 0.00000 0.00000 -0.00016 -0.00016 -1.19547 D27 1.03632 0.00000 0.00000 -0.00017 -0.00017 1.03615 D28 2.97934 -0.00001 0.00000 -0.00023 -0.00023 2.97911 D29 0.92070 0.00000 0.00000 -0.00012 -0.00012 0.92058 D30 -3.13086 0.00000 0.00000 -0.00013 -0.00013 -3.13099 D31 -1.18784 0.00000 0.00000 -0.00019 -0.00019 -1.18804 D32 2.98013 0.00000 0.00000 -0.00018 -0.00018 2.97995 D33 -1.07143 0.00000 0.00000 -0.00019 -0.00019 -1.07162 D34 0.87159 -0.00001 0.00000 -0.00025 -0.00025 0.87134 D35 0.57388 0.00000 0.00000 -0.00003 -0.00003 0.57385 D36 -1.53270 0.00000 0.00000 -0.00005 -0.00005 -1.53274 D37 2.73732 0.00000 0.00000 -0.00002 -0.00002 2.73730 D38 -2.95668 0.00000 0.00000 -0.00001 -0.00001 -2.95669 D39 1.21993 0.00000 0.00000 -0.00003 -0.00003 1.21990 D40 -0.79324 0.00000 0.00000 0.00000 0.00000 -0.79324 D41 -1.15177 0.00000 0.00000 -0.00003 -0.00003 -1.15180 D42 3.02483 0.00000 0.00000 -0.00004 -0.00004 3.02479 D43 1.01167 0.00000 0.00000 -0.00002 -0.00002 1.01165 D44 -1.03599 0.00000 0.00000 -0.00016 -0.00016 -1.03615 D45 1.19564 0.00000 0.00000 -0.00017 -0.00017 1.19547 D46 -2.97900 0.00000 0.00000 -0.00011 -0.00011 -2.97911 D47 3.13119 0.00000 0.00000 -0.00020 -0.00020 3.13099 D48 -0.92037 0.00000 0.00000 -0.00021 -0.00021 -0.92058 D49 1.18818 0.00000 0.00000 -0.00014 -0.00014 1.18804 D50 1.07177 0.00000 0.00000 -0.00016 -0.00016 1.07162 D51 -2.97978 0.00000 0.00000 -0.00016 -0.00016 -2.97995 D52 -0.87123 0.00000 0.00000 -0.00010 -0.00010 -0.87134 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 2.08836 0.00000 0.00000 0.00002 0.00002 2.08838 D55 -2.16553 0.00000 0.00000 -0.00001 -0.00001 -2.16554 D56 2.16560 -0.00001 0.00000 -0.00006 -0.00006 2.16554 D57 -2.02925 0.00000 0.00000 -0.00002 -0.00002 -2.02927 D58 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D59 -2.08834 0.00000 0.00000 -0.00004 -0.00004 -2.08838 D60 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D61 2.02929 0.00000 0.00000 -0.00003 -0.00003 2.02927 D62 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D63 -1.79221 -0.00001 0.00000 0.00005 0.00005 -1.79216 D64 1.85303 -0.00001 0.00000 0.00002 0.00002 1.85306 D65 1.79199 0.00001 0.00000 0.00017 0.00017 1.79216 D66 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D67 -2.63798 0.00000 0.00000 0.00001 0.00001 -2.63797 D68 -1.85335 0.00001 0.00000 0.00029 0.00029 -1.85306 D69 2.63782 0.00001 0.00000 0.00016 0.00016 2.63797 D70 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D71 -1.93925 0.00000 0.00000 0.00001 0.00001 -1.93924 D72 1.20528 0.00000 0.00000 -0.00001 -0.00001 1.20527 D73 2.68155 0.00000 0.00000 0.00004 0.00004 2.68159 D74 -0.45711 0.00000 0.00000 0.00002 0.00002 -0.45709 D75 0.00997 0.00000 0.00000 -0.00004 -0.00004 0.00992 D76 -3.12869 0.00000 0.00000 -0.00006 -0.00006 -3.12875 D77 1.93944 0.00000 0.00000 -0.00020 -0.00020 1.93924 D78 -1.20510 0.00000 0.00000 -0.00017 -0.00017 -1.20527 D79 -0.00975 0.00000 0.00000 -0.00017 -0.00017 -0.00992 D80 3.12889 0.00000 0.00000 -0.00015 -0.00015 3.12875 D81 -2.68142 -0.00001 0.00000 -0.00016 -0.00016 -2.68159 D82 0.45722 0.00000 0.00000 -0.00014 -0.00014 0.45709 D83 -0.01607 0.00000 0.00000 -0.00006 -0.00006 -0.01613 D84 3.12320 0.00000 0.00000 -0.00005 -0.00005 3.12316 D85 0.01599 0.00000 0.00000 0.00014 0.00014 0.01613 D86 -3.12328 0.00000 0.00000 0.00012 0.00012 -3.12316 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000883 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-2.162517D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3967 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1023 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4898 -DE/DX = 0.0 ! ! R8 R(5,15) 2.1704 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1023 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4898 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1705 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R16 R(12,14) 1.124 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4882 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4882 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3986 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.765 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.1162 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3984 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.1171 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7638 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.4805 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.6929 -DE/DX = 0.0 ! ! A9 A(1,5,15) 92.7326 -DE/DX = 0.0 ! ! A10 A(6,5,9) 115.8583 -DE/DX = 0.0 ! ! A11 A(6,5,15) 97.5543 -DE/DX = 0.0 ! ! A12 A(9,5,15) 99.8081 -DE/DX = 0.0 ! ! A13 A(3,7,8) 120.4804 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.6944 -DE/DX = 0.0 ! ! A15 A(3,7,17) 92.7343 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.8593 -DE/DX = 0.0 ! ! A17 A(8,7,17) 97.5536 -DE/DX = 0.0 ! ! A18 A(12,7,17) 99.8009 -DE/DX = 0.0 ! ! A19 A(5,9,10) 110.249 -DE/DX = 0.0 ! ! A20 A(5,9,11) 107.3132 -DE/DX = 0.0 ! ! A21 A(5,9,12) 113.5175 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2843 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0234 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1582 -DE/DX = 0.0 ! ! A25 A(7,12,9) 113.5157 -DE/DX = 0.0 ! ! A26 A(7,12,13) 107.313 -DE/DX = 0.0 ! ! A27 A(7,12,14) 110.2479 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1576 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.025 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2866 -DE/DX = 0.0 ! ! A31 A(5,15,16) 89.6238 -DE/DX = 0.0 ! ! A32 A(5,15,17) 107.4395 -DE/DX = 0.0 ! ! A33 A(5,15,19) 99.5938 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.9811 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.4057 -DE/DX = 0.0 ! ! A36 A(17,15,19) 106.9876 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.4372 -DE/DX = 0.0 ! ! A38 A(7,17,18) 89.618 -DE/DX = 0.0 ! ! A39 A(7,17,20) 99.5979 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.9837 -DE/DX = 0.0 ! ! A41 A(15,17,20) 106.9864 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.4069 -DE/DX = 0.0 ! ! A43 A(15,19,21) 109.0496 -DE/DX = 0.0 ! ! A44 A(15,19,22) 134.8496 -DE/DX = 0.0 ! ! A45 A(21,19,22) 116.1006 -DE/DX = 0.0 ! ! A46 A(17,20,21) 109.05 -DE/DX = 0.0 ! ! A47 A(17,20,23) 134.85 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.0998 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9179 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0028 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3513 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3487 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.3426 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -155.3233 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 101.7599 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -168.9719 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) 34.3621 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) -68.5547 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 168.9646 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -34.3626 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 68.5472 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.3471 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 155.3257 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -101.7645 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) -156.8387 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) 87.8173 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -32.8827 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) 45.4536 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) -69.8903 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.4097 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -57.9641 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -173.3081 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 65.9919 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -68.4861 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 59.3769 -DE/DX = 0.0 ! ! D28 D(1,5,15,19) 170.7034 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) 52.7522 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) -179.3848 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) -68.0583 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 170.7486 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -61.3884 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) 49.9382 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) 32.881 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) -87.8171 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) 156.8369 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.4051 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 69.8969 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -45.4492 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -65.9917 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 173.3102 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 57.9641 -DE/DX = 0.0 ! ! D44 D(3,7,17,15) -59.3579 -DE/DX = 0.0 ! ! D45 D(3,7,17,18) 68.505 -DE/DX = 0.0 ! ! D46 D(3,7,17,20) -170.684 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) 179.4037 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -52.7333 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) 68.0776 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 61.4081 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -170.729 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) -49.918 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0014 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) 119.6542 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) -124.0756 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) 124.0799 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -116.2673 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0029 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) -119.6532 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0004 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 116.2698 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) -0.0105 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) -102.686 -DE/DX = 0.0 ! ! D64 D(5,15,17,20) 106.1711 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) 102.6733 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0022 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -151.1451 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) -106.1888 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 151.1357 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0073 -DE/DX = 0.0 ! ! D71 D(5,15,19,21) -111.1107 -DE/DX = 0.0 ! ! D72 D(5,15,19,22) 69.0577 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) 153.6412 -DE/DX = 0.0 ! ! D74 D(16,15,19,22) -26.1903 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) 0.5711 -DE/DX = 0.0 ! ! D76 D(17,15,19,22) -179.2605 -DE/DX = 0.0 ! ! D77 D(7,17,20,21) 111.1218 -DE/DX = 0.0 ! ! D78 D(7,17,20,23) -69.0469 -DE/DX = 0.0 ! ! D79 D(15,17,20,21) -0.5588 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) 179.2725 -DE/DX = 0.0 ! ! D81 D(18,17,20,21) -153.6342 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) 26.197 -DE/DX = 0.0 ! ! D83 D(15,19,21,20) -0.9206 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 178.9464 -DE/DX = 0.0 ! ! D85 D(17,20,21,19) 0.916 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -178.9508 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306442 -0.698824 -0.663564 2 1 0 -2.914660 -1.255449 -1.390964 3 6 0 -2.306756 0.697868 -0.663822 4 1 0 -2.915190 1.253949 -1.391459 5 6 0 -1.370401 -1.355589 0.134442 6 1 0 -1.211375 -2.441415 0.031227 7 6 0 -1.371022 1.355364 0.133927 8 1 0 -1.212414 2.441202 0.030214 9 6 0 -0.966002 -0.760791 1.439080 10 1 0 0.044791 -1.145379 1.745323 11 1 0 -1.693053 -1.130382 2.215642 12 6 0 -0.966332 0.761288 1.438789 13 1 0 -1.693551 1.130850 2.215208 14 1 0 0.044302 1.146460 1.744831 15 6 0 0.292241 -0.705128 -1.099661 16 1 0 -0.065875 -1.347169 -1.907916 17 6 0 0.292112 0.704951 -1.099827 18 1 0 -0.066077 1.346772 -1.908216 19 6 0 1.425372 -1.139727 -0.238314 20 6 0 1.425065 1.139930 -0.238430 21 8 0 2.077435 0.000211 0.273965 22 8 0 1.886355 -2.218619 0.098116 23 8 0 1.885722 2.218971 0.097967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099487 0.000000 3 C 1.396692 2.171113 0.000000 4 H 2.171112 2.509398 1.099488 0.000000 5 C 1.394391 2.172931 2.393882 3.394766 0.000000 6 H 2.172218 2.516013 3.396771 4.310770 1.102253 7 C 2.393886 3.394769 1.394383 2.172911 2.710953 8 H 3.396761 4.310756 2.172207 2.515983 3.801506 9 C 2.494340 3.471470 2.889205 3.983775 1.489766 10 H 3.395651 4.313556 3.838139 4.935348 2.154506 11 H 2.975284 3.809931 3.465609 4.493310 2.118069 12 C 2.889240 3.983806 2.494340 3.471465 2.519079 13 H 3.465641 4.493329 2.975283 3.809935 3.258281 14 H 3.838155 4.935366 3.395632 4.313521 3.294691 15 C 2.635028 3.266791 2.985488 3.769714 2.170366 16 H 2.643653 2.896762 3.278947 3.892446 2.423445 17 C 2.985531 3.769790 2.635197 3.266992 2.921163 18 H 3.279155 3.892753 2.643905 2.897085 3.629940 19 C 3.781755 4.491979 4.181697 5.089195 2.828761 20 C 4.181614 5.089144 3.781913 4.492248 3.765804 21 O 4.537178 5.410146 4.537323 5.410342 3.707456 22 O 4.524321 5.118086 5.164167 6.110024 3.369362 23 O 5.164077 6.110006 4.524483 5.118439 4.835406 6 7 8 9 10 6 H 0.000000 7 C 3.801521 0.000000 8 H 4.882617 1.102251 0.000000 9 C 2.206072 2.519043 3.506905 0.000000 10 H 2.489134 3.294668 4.169619 1.124009 0.000000 11 H 2.592777 3.258247 4.214656 1.126166 1.800424 12 C 3.506934 1.489753 2.206071 1.522079 2.179842 13 H 4.214658 2.118056 2.592820 2.170255 2.902386 14 H 4.169654 2.154482 2.489097 2.179863 2.291839 15 C 2.560168 2.921269 3.666060 2.833987 2.889461 16 H 2.503961 3.629906 4.407114 3.515174 3.660481 17 C 3.665975 2.170530 2.560304 3.190188 3.402906 18 H 4.407211 2.423490 2.503872 4.056609 4.423964 19 C 2.952876 3.766147 4.455679 2.945490 2.416785 20 C 4.455285 2.828986 2.953265 3.484822 3.326119 21 O 4.103259 3.707817 4.103774 3.346509 2.758426 22 O 3.106452 4.835819 5.596509 3.472663 2.693788 23 O 5.596040 3.369494 3.106835 4.337038 4.173926 11 12 13 14 15 11 H 0.000000 12 C 2.170263 0.000000 13 H 2.261232 1.126166 0.000000 14 H 2.902426 1.124011 1.800453 0.000000 15 C 3.887604 3.190315 4.278147 3.403085 0.000000 16 H 4.438292 4.056704 5.078391 4.424125 1.092584 17 C 4.278044 2.833977 3.887635 2.889363 1.410079 18 H 5.078341 3.515067 4.438234 3.660200 2.234378 19 C 3.968194 3.485223 4.571977 3.326690 1.488214 20 C 4.571591 2.945371 3.968147 2.416583 2.330075 21 O 4.389183 3.346725 4.389431 2.758797 2.360354 22 O 4.298876 4.337634 5.340107 4.174756 2.503303 23 O 5.339508 3.472298 4.298594 2.693189 3.538905 16 17 18 19 20 16 H 0.000000 17 C 2.234359 0.000000 18 H 2.693941 1.092578 0.000000 19 C 2.248204 2.330090 3.345993 0.000000 20 C 3.346005 1.488218 2.248216 2.279657 0.000000 21 O 3.342127 2.360369 3.342123 1.409636 1.409643 22 O 2.931687 3.538918 4.533141 1.220532 3.406744 23 O 4.533172 2.503310 2.931727 3.406737 1.220532 21 22 23 21 O 0.000000 22 O 2.233974 0.000000 23 O 2.233971 4.437590 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306442 -0.698824 -0.663564 2 1 0 -2.914660 -1.255449 -1.390964 3 6 0 -2.306756 0.697868 -0.663822 4 1 0 -2.915190 1.253949 -1.391459 5 6 0 -1.370401 -1.355589 0.134442 6 1 0 -1.211375 -2.441415 0.031227 7 6 0 -1.371022 1.355364 0.133927 8 1 0 -1.212414 2.441202 0.030214 9 6 0 -0.966002 -0.760791 1.439080 10 1 0 0.044791 -1.145379 1.745323 11 1 0 -1.693053 -1.130382 2.215642 12 6 0 -0.966332 0.761288 1.438789 13 1 0 -1.693551 1.130850 2.215208 14 1 0 0.044302 1.146460 1.744831 15 6 0 0.292241 -0.705128 -1.099661 16 1 0 -0.065875 -1.347169 -1.907916 17 6 0 0.292112 0.704951 -1.099827 18 1 0 -0.066077 1.346772 -1.908216 19 6 0 1.425372 -1.139727 -0.238314 20 6 0 1.425065 1.139930 -0.238430 21 8 0 2.077435 0.000211 0.273965 22 8 0 1.886355 -2.218619 0.098116 23 8 0 1.885722 2.218971 0.097967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200717 0.8807707 0.6753670 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RAM1|ZDO|C10H10O3|XJ1213|02-Mar-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,-2.306442,-0.698824,-0.663564|H,-2.91466,-1.255449,-1. 390964|C,-2.306756,0.697868,-0.663822|H,-2.91519,1.253949,-1.391459|C, -1.370401,-1.355589,0.134442|H,-1.211375,-2.441415,0.031227|C,-1.37102 2,1.355364,0.133927|H,-1.212414,2.441202,0.030214|C,-0.966002,-0.76079 1,1.43908|H,0.044791,-1.145379,1.745323|H,-1.693053,-1.130382,2.215642 |C,-0.966332,0.761288,1.438789|H,-1.693551,1.13085,2.215208|H,0.044302 ,1.14646,1.744831|C,0.292241,-0.705128,-1.099661|H,-0.065875,-1.347169 ,-1.907916|C,0.292112,0.704951,-1.099827|H,-0.066077,1.346772,-1.90821 6|C,1.425372,-1.139727,-0.238314|C,1.425065,1.13993,-0.23843|O,2.07743 5,0.000211,0.273965|O,1.886355,-2.218619,0.098116|O,1.885722,2.218971, 0.097967||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=3.689e -009|RMSF=1.529e-005|Dipole=-2.0742212,-0.0002837,-0.6997926|Polar=0., 0.,0.,0.,0.,0.|PG=C01 [X(C10H10O3)]||@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 02 17:04:28 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\exo_da_am1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.306442,-0.698824,-0.663564 H,0,-2.91466,-1.255449,-1.390964 C,0,-2.306756,0.697868,-0.663822 H,0,-2.91519,1.253949,-1.391459 C,0,-1.370401,-1.355589,0.134442 H,0,-1.211375,-2.441415,0.031227 C,0,-1.371022,1.355364,0.133927 H,0,-1.212414,2.441202,0.030214 C,0,-0.966002,-0.760791,1.43908 H,0,0.044791,-1.145379,1.745323 H,0,-1.693053,-1.130382,2.215642 C,0,-0.966332,0.761288,1.438789 H,0,-1.693551,1.13085,2.215208 H,0,0.044302,1.14646,1.744831 C,0,0.292241,-0.705128,-1.099661 H,0,-0.065875,-1.347169,-1.907916 C,0,0.292112,0.704951,-1.099827 H,0,-0.066077,1.346772,-1.908216 C,0,1.425372,-1.139727,-0.238314 C,0,1.425065,1.13993,-0.23843 O,0,2.077435,0.000211,0.273965 O,0,1.886355,-2.218619,0.098116 O,0,1.885722,2.218971,0.097967 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3967 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4898 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.1704 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1705 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.124 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1262 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.124 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4101 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4882 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4882 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3986 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.765 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.1162 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3984 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.1171 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.7638 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.4805 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.6929 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 92.7326 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 115.8583 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 97.5543 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 99.8081 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 120.4804 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 119.6944 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 92.7343 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 115.8593 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 97.5536 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 99.8009 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 110.249 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 107.3132 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 113.5175 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2843 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0234 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1582 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 113.5157 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 107.313 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 110.2479 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1576 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.025 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2866 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 89.6238 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 107.4395 calculate D2E/DX2 analytically ! ! A33 A(5,15,19) 99.5938 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.9811 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 120.4057 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 106.9876 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 107.4372 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 89.618 calculate D2E/DX2 analytically ! ! A39 A(7,17,20) 99.5979 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 125.9837 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 106.9864 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 120.4069 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 109.0496 calculate D2E/DX2 analytically ! ! A44 A(15,19,22) 134.8496 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 116.1006 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 109.05 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 134.85 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 116.0998 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.9179 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0028 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -170.3513 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 170.3487 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 1.3426 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -155.3233 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 101.7599 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -168.9719 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) 34.3621 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) -68.5547 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 168.9646 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) -34.3626 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 68.5472 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -1.3471 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) 155.3257 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -101.7645 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) -156.8387 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) 87.8173 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -32.8827 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) 45.4536 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) -69.8903 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.4097 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -57.9641 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -173.3081 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 65.9919 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -68.4861 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 59.3769 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,19) 170.7034 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) 52.7522 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) -179.3848 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) -68.0583 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 170.7486 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -61.3884 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) 49.9382 calculate D2E/DX2 analytically ! ! D35 D(3,7,12,9) 32.881 calculate D2E/DX2 analytically ! ! D36 D(3,7,12,13) -87.8171 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,14) 156.8369 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.4051 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) 69.8969 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) -45.4492 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -65.9917 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 173.3102 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 57.9641 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,15) -59.3579 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,18) 68.505 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,20) -170.684 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) 179.4037 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -52.7333 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) 68.0776 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 61.4081 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -170.729 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,20) -49.918 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) 0.0014 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) 119.6542 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) -124.0756 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) 124.0799 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -116.2673 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0029 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) -119.6532 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0004 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 116.2698 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) -0.0105 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,18) -102.686 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,20) 106.1711 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) 102.6733 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0022 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -151.1451 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,7) -106.1888 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 151.1357 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0073 calculate D2E/DX2 analytically ! ! D71 D(5,15,19,21) -111.1107 calculate D2E/DX2 analytically ! ! D72 D(5,15,19,22) 69.0577 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) 153.6412 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,22) -26.1903 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) 0.5711 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,22) -179.2605 calculate D2E/DX2 analytically ! ! D77 D(7,17,20,21) 111.1218 calculate D2E/DX2 analytically ! ! D78 D(7,17,20,23) -69.0469 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,21) -0.5588 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) 179.2725 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,21) -153.6342 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) 26.197 calculate D2E/DX2 analytically ! ! D83 D(15,19,21,20) -0.9206 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) 178.9464 calculate D2E/DX2 analytically ! ! D85 D(17,20,21,19) 0.916 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) -178.9508 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306442 -0.698824 -0.663564 2 1 0 -2.914660 -1.255449 -1.390964 3 6 0 -2.306756 0.697868 -0.663822 4 1 0 -2.915190 1.253949 -1.391459 5 6 0 -1.370401 -1.355589 0.134442 6 1 0 -1.211375 -2.441415 0.031227 7 6 0 -1.371022 1.355364 0.133927 8 1 0 -1.212414 2.441202 0.030214 9 6 0 -0.966002 -0.760791 1.439080 10 1 0 0.044791 -1.145379 1.745323 11 1 0 -1.693053 -1.130382 2.215642 12 6 0 -0.966332 0.761288 1.438789 13 1 0 -1.693551 1.130850 2.215208 14 1 0 0.044302 1.146460 1.744831 15 6 0 0.292241 -0.705128 -1.099661 16 1 0 -0.065875 -1.347169 -1.907916 17 6 0 0.292112 0.704951 -1.099827 18 1 0 -0.066077 1.346772 -1.908216 19 6 0 1.425372 -1.139727 -0.238314 20 6 0 1.425065 1.139930 -0.238430 21 8 0 2.077435 0.000211 0.273965 22 8 0 1.886355 -2.218619 0.098116 23 8 0 1.885722 2.218971 0.097967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099487 0.000000 3 C 1.396692 2.171113 0.000000 4 H 2.171112 2.509398 1.099488 0.000000 5 C 1.394391 2.172931 2.393882 3.394766 0.000000 6 H 2.172218 2.516013 3.396771 4.310770 1.102253 7 C 2.393886 3.394769 1.394383 2.172911 2.710953 8 H 3.396761 4.310756 2.172207 2.515983 3.801506 9 C 2.494340 3.471470 2.889205 3.983775 1.489766 10 H 3.395651 4.313556 3.838139 4.935348 2.154506 11 H 2.975284 3.809931 3.465609 4.493310 2.118069 12 C 2.889240 3.983806 2.494340 3.471465 2.519079 13 H 3.465641 4.493329 2.975283 3.809935 3.258281 14 H 3.838155 4.935366 3.395632 4.313521 3.294691 15 C 2.635028 3.266791 2.985488 3.769714 2.170366 16 H 2.643653 2.896762 3.278947 3.892446 2.423445 17 C 2.985531 3.769790 2.635197 3.266992 2.921163 18 H 3.279155 3.892753 2.643905 2.897085 3.629940 19 C 3.781755 4.491979 4.181697 5.089195 2.828761 20 C 4.181614 5.089144 3.781913 4.492248 3.765804 21 O 4.537178 5.410146 4.537323 5.410342 3.707456 22 O 4.524321 5.118086 5.164167 6.110024 3.369362 23 O 5.164077 6.110006 4.524483 5.118439 4.835406 6 7 8 9 10 6 H 0.000000 7 C 3.801521 0.000000 8 H 4.882617 1.102251 0.000000 9 C 2.206072 2.519043 3.506905 0.000000 10 H 2.489134 3.294668 4.169619 1.124009 0.000000 11 H 2.592777 3.258247 4.214656 1.126166 1.800424 12 C 3.506934 1.489753 2.206071 1.522079 2.179842 13 H 4.214658 2.118056 2.592820 2.170255 2.902386 14 H 4.169654 2.154482 2.489097 2.179863 2.291839 15 C 2.560168 2.921269 3.666060 2.833987 2.889461 16 H 2.503961 3.629906 4.407114 3.515174 3.660481 17 C 3.665975 2.170530 2.560304 3.190188 3.402906 18 H 4.407211 2.423490 2.503872 4.056609 4.423964 19 C 2.952876 3.766147 4.455679 2.945490 2.416785 20 C 4.455285 2.828986 2.953265 3.484822 3.326119 21 O 4.103259 3.707817 4.103774 3.346509 2.758426 22 O 3.106452 4.835819 5.596509 3.472663 2.693788 23 O 5.596040 3.369494 3.106835 4.337038 4.173926 11 12 13 14 15 11 H 0.000000 12 C 2.170263 0.000000 13 H 2.261232 1.126166 0.000000 14 H 2.902426 1.124011 1.800453 0.000000 15 C 3.887604 3.190315 4.278147 3.403085 0.000000 16 H 4.438292 4.056704 5.078391 4.424125 1.092584 17 C 4.278044 2.833977 3.887635 2.889363 1.410079 18 H 5.078341 3.515067 4.438234 3.660200 2.234378 19 C 3.968194 3.485223 4.571977 3.326690 1.488214 20 C 4.571591 2.945371 3.968147 2.416583 2.330075 21 O 4.389183 3.346725 4.389431 2.758797 2.360354 22 O 4.298876 4.337634 5.340107 4.174756 2.503303 23 O 5.339508 3.472298 4.298594 2.693189 3.538905 16 17 18 19 20 16 H 0.000000 17 C 2.234359 0.000000 18 H 2.693941 1.092578 0.000000 19 C 2.248204 2.330090 3.345993 0.000000 20 C 3.346005 1.488218 2.248216 2.279657 0.000000 21 O 3.342127 2.360369 3.342123 1.409636 1.409643 22 O 2.931687 3.538918 4.533141 1.220532 3.406744 23 O 4.533172 2.503310 2.931727 3.406737 1.220532 21 22 23 21 O 0.000000 22 O 2.233974 0.000000 23 O 2.233971 4.437590 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306442 -0.698824 -0.663564 2 1 0 -2.914660 -1.255449 -1.390964 3 6 0 -2.306756 0.697868 -0.663822 4 1 0 -2.915190 1.253949 -1.391459 5 6 0 -1.370401 -1.355589 0.134442 6 1 0 -1.211375 -2.441415 0.031227 7 6 0 -1.371022 1.355364 0.133927 8 1 0 -1.212414 2.441202 0.030214 9 6 0 -0.966002 -0.760791 1.439080 10 1 0 0.044791 -1.145379 1.745323 11 1 0 -1.693053 -1.130382 2.215642 12 6 0 -0.966332 0.761288 1.438789 13 1 0 -1.693551 1.130850 2.215208 14 1 0 0.044302 1.146460 1.744831 15 6 0 0.292241 -0.705128 -1.099661 16 1 0 -0.065875 -1.347169 -1.907916 17 6 0 0.292112 0.704951 -1.099827 18 1 0 -0.066077 1.346772 -1.908216 19 6 0 1.425372 -1.139727 -0.238314 20 6 0 1.425065 1.139930 -0.238430 21 8 0 2.077435 0.000211 0.273965 22 8 0 1.886355 -2.218619 0.098116 23 8 0 1.885722 2.218971 0.097967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200717 0.8807707 0.6753670 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5528343267 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\exo_da_am1.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=915788. 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(RAM1) = -0.504198297724E-01 A.U. after 2 cycles NFock= 1 Conv=0.29D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.75D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55554 -1.45668 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19014 -1.18107 -0.97164 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12755 0.13248 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148947 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859925 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148983 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859927 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080735 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861888 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080708 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861893 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151504 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892514 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897103 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151503 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897101 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892507 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205147 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829386 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205211 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829376 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677302 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677300 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264541 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263248 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263252 Mulliken charges: 1 1 C -0.148947 2 H 0.140075 3 C -0.148983 4 H 0.140073 5 C -0.080735 6 H 0.138112 7 C -0.080708 8 H 0.138107 9 C -0.151504 10 H 0.107486 11 H 0.102897 12 C -0.151503 13 H 0.102899 14 H 0.107493 15 C -0.205147 16 H 0.170614 17 C -0.205211 18 H 0.170624 19 C 0.322698 20 C 0.322700 21 O -0.264541 22 O -0.263248 23 O -0.263252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008872 3 C -0.008910 5 C 0.057377 7 C 0.057399 9 C 0.058880 12 C 0.058889 15 C -0.034533 17 C -0.034587 19 C 0.322698 20 C 0.322700 21 O -0.264541 22 O -0.263248 23 O -0.263252 APT charges: 1 1 C -0.157011 2 H 0.140653 3 C -0.157154 4 H 0.140650 5 C -0.119546 6 H 0.098370 7 C -0.119355 8 H 0.098349 9 C -0.063162 10 H 0.057102 11 H 0.058138 12 C -0.063184 13 H 0.058143 14 H 0.057110 15 C -0.135932 16 H 0.094425 17 C -0.136140 18 H 0.094445 19 C 1.155003 20 C 1.155042 21 O -0.819638 22 O -0.718164 23 O -0.718162 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016358 3 C -0.016504 5 C -0.021176 7 C -0.021006 9 C 0.052077 12 C 0.052070 15 C -0.041508 17 C -0.041695 19 C 1.155003 20 C 1.155042 21 O -0.819638 22 O -0.718164 23 O -0.718162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2721 Y= -0.0007 Z= -1.7787 Tot= 5.5641 N-N= 4.705528343267D+02 E-N=-8.432573239653D+02 KE=-4.715033942891D+01 Exact polarizability: 112.812 -0.002 122.739 7.071 -0.002 70.265 Approx polarizability: 87.611 -0.003 117.867 8.110 -0.004 51.676 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 --- -812.1587 -1.6495 -0.8410 -0.0047 0.0361 1.6152 Low frequencies --- 1.7033 60.8178 123.8425 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3406492 16.5371107 8.9861372 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 -- -812.1587 60.8178 123.8425 Red. masses -- 7.0428 4.4893 7.1635 Frc consts -- 2.7370 0.0098 0.0647 IR Inten -- 96.9299 0.5532 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 2 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 3 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 4 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 5 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 6 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 7 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 8 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 9 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 10 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 11 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 12 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 13 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 14 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 15 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 16 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 17 6 -0.25 0.12 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 18 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 19 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 20 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 21 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.1669 167.4833 218.8618 Red. masses -- 8.3614 14.4009 4.4256 Frc consts -- 0.0954 0.2380 0.1249 IR Inten -- 4.1534 0.3666 0.2163 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 2 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 3 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 4 1 0.04 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 6 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 7 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 9 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 10 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 11 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.19 0.11 12 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 13 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.19 -0.11 14 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 15 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 16 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 18 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 19 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 20 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 21 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 22 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 23 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 7 8 9 A A A Frequencies -- 234.6872 257.6491 359.3760 Red. masses -- 3.8323 1.9122 3.0027 Frc consts -- 0.1244 0.0748 0.2285 IR Inten -- 3.3433 0.1323 2.8084 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 2 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 3 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 4 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 5 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 6 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 7 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 8 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 9 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 10 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 11 1 -0.23 -0.01 0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 12 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 13 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 14 1 -0.15 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 15 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 16 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 17 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 18 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 19 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 20 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 21 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 22 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 23 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6201 446.5688 500.7725 Red. masses -- 11.0362 7.0455 2.1242 Frc consts -- 0.9921 0.8278 0.3138 IR Inten -- 19.5883 0.0301 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 2 1 -0.15 0.00 0.13 -0.14 -0.04 0.18 -0.42 -0.06 0.40 3 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 4 1 -0.15 0.00 0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40 5 6 0.04 0.01 -0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 6 1 0.12 0.03 -0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 7 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 8 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 9 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 10 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 11 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 12 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 13 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 14 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 15 6 0.16 0.02 0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 16 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 17 6 0.16 -0.02 0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 18 1 0.20 0.02 0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 19 6 0.13 0.01 0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 20 6 0.13 -0.01 0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 21 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 22 8 -0.31 -0.28 -0.25 -0.02 -0.01 -0.15 0.02 0.01 0.03 23 8 -0.31 0.28 -0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 13 14 15 A A A Frequencies -- 554.9092 581.9105 601.5177 Red. masses -- 6.2306 5.5739 5.5631 Frc consts -- 1.1304 1.1121 1.1859 IR Inten -- 17.4586 0.4695 1.3388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 2 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 3 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 4 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 5 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 6 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 7 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 8 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 9 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 10 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 11 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 12 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 13 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 14 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 15 6 0.19 -0.14 0.01 0.05 -0.01 -0.02 0.04 -0.01 -0.04 16 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 17 6 -0.19 -0.14 -0.01 -0.05 -0.01 0.02 0.04 0.01 -0.04 18 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 19 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 20 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 21 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 22 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 23 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 16 17 18 A A A Frequencies -- 674.2468 698.0861 734.5348 Red. masses -- 6.7827 12.1760 6.0656 Frc consts -- 1.8167 3.4960 1.9282 IR Inten -- 9.2655 0.8720 4.8207 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.01 2 1 -0.07 0.06 0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 3 6 0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 -0.01 4 1 -0.07 -0.06 0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 5 6 -0.02 -0.13 0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 6 1 -0.23 -0.17 0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 7 6 -0.02 0.13 0.02 0.01 0.02 0.00 0.04 0.00 -0.02 8 1 -0.23 0.17 0.13 0.01 0.02 0.01 -0.12 0.04 0.10 9 6 -0.06 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.01 10 1 0.02 0.09 -0.14 0.00 0.00 0.00 0.01 0.01 0.01 11 1 0.05 -0.02 0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 12 6 -0.06 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 13 1 0.05 0.02 0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 14 1 0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 15 6 -0.05 -0.03 0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 16 1 -0.29 0.08 0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 17 6 -0.05 0.03 0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 18 1 -0.29 -0.08 0.12 0.01 0.25 0.13 -0.42 0.22 0.16 19 6 0.27 -0.03 -0.33 0.05 0.39 -0.04 -0.09 -0.06 0.30 20 6 0.27 0.03 -0.33 0.05 -0.39 -0.04 0.09 -0.06 -0.30 21 8 -0.13 0.00 0.16 0.31 0.00 0.27 0.00 -0.03 0.00 22 8 -0.05 -0.05 0.08 -0.13 0.37 -0.07 0.09 -0.11 -0.02 23 8 -0.05 0.05 0.08 -0.13 -0.38 -0.07 -0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.5515 802.3332 819.7139 Red. masses -- 5.8258 1.1455 1.2142 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5743 72.0809 0.3840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 2 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.02 0.04 3 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 4 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.02 0.04 5 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 6 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 7 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 8 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 9 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 10 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 11 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 12 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 13 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 14 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 15 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 16 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 17 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 18 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 19 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 20 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5668 891.9251 971.0852 Red. masses -- 1.5090 1.1532 1.4853 Frc consts -- 0.6847 0.5405 0.8252 IR Inten -- 1.2829 13.6376 1.0181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 2 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 3 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 4 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 5 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 6 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 7 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 8 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 9 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 10 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 11 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 12 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 13 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 14 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 15 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 16 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 17 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 18 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 19 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 20 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7554 984.8453 996.8606 Red. masses -- 1.3221 1.4602 2.0546 Frc consts -- 0.7431 0.8344 1.2029 IR Inten -- 0.0539 2.7308 0.1068 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 2 1 -0.20 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 3 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 4 1 -0.20 0.00 0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 5 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 6 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 7 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 8 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 9 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 10 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 11 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 12 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 13 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 14 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 15 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 16 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 17 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 18 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.28 -0.11 -0.22 19 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 20 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 21 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1003 1063.8689 1068.9710 Red. masses -- 1.6382 2.0734 2.1186 Frc consts -- 1.0826 1.3826 1.4264 IR Inten -- 0.0579 1.9116 19.0460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 2 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 3 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 4 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 5 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 6 1 0.17 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 7 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 8 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 9 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 10 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.13 11 1 -0.21 0.04 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 12 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 13 1 0.21 0.05 0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 14 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.13 15 6 0.00 0.00 0.04 0.01 0.01 0.04 -0.08 -0.03 -0.08 16 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 17 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 18 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 19 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 20 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 21 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 23 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9808 1099.5445 1101.8390 Red. masses -- 1.1763 5.0842 1.6994 Frc consts -- 0.8325 3.6216 1.2156 IR Inten -- 3.1854 2.8848 9.3851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 2 1 0.01 0.00 -0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 3 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 4 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 5 6 0.01 0.01 -0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 6 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 7 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 8 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 9 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 10 1 0.02 0.03 0.03 0.01 0.00 0.00 0.07 0.26 0.12 11 1 -0.01 -0.11 -0.05 0.00 -0.10 -0.04 0.12 0.17 0.27 12 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 0.01 -0.10 13 1 -0.01 0.11 -0.05 0.00 0.10 -0.04 -0.12 0.17 -0.27 14 1 0.02 -0.03 0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 15 6 0.05 0.03 0.03 0.23 0.01 0.19 0.04 0.02 -0.01 16 1 -0.32 0.56 -0.22 0.36 -0.23 0.33 -0.11 -0.09 0.14 17 6 0.05 -0.03 0.03 0.23 -0.01 0.19 -0.04 0.02 0.01 18 1 -0.32 -0.56 -0.22 0.36 0.23 0.33 0.11 -0.09 -0.14 19 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 20 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 21 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 22 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 23 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6056 1167.4969 1182.3674 Red. masses -- 1.1600 1.1565 1.2247 Frc consts -- 0.9206 0.9288 1.0087 IR Inten -- 1.3483 3.2325 0.6740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 2 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 3 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 4 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 5 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 6 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 7 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 8 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.05 0.38 9 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 0.02 0.05 10 1 0.09 0.35 0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 11 1 -0.09 -0.38 -0.29 0.01 0.51 0.17 0.05 0.10 0.12 12 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 13 1 -0.09 0.39 -0.29 -0.02 0.51 -0.17 0.05 -0.10 0.12 14 1 0.09 -0.35 0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 15 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 16 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 1 0.09 0.03 -0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 19 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.6904 1203.1123 1208.2434 Red. masses -- 1.4816 1.5018 2.0200 Frc consts -- 1.2542 1.2808 1.7374 IR Inten -- 92.6589 0.8611 162.1063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 0.01 0.01 2 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 3 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 4 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 5 6 0.01 -0.01 0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 6 1 0.31 -0.01 0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 7 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 8 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 9 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 10 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 11 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 12 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 13 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 14 1 0.03 -0.18 0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 15 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 0.02 16 1 -0.11 0.12 -0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 17 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 18 1 0.11 0.12 0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 19 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 20 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 21 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 22 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7426 1303.9447 1335.8895 Red. masses -- 1.1071 2.6335 1.3207 Frc consts -- 1.0074 2.6381 1.3887 IR Inten -- 3.2000 0.0530 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 2 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 3 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 4 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 5 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 6 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 7 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 8 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 9 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 10 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 11 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 12 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 13 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.02 -0.22 0.12 14 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 15 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 16 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 17 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 18 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 19 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4905 1401.4797 1409.4241 Red. masses -- 8.1502 1.1165 3.5001 Frc consts -- 9.2977 1.2921 4.0965 IR Inten -- 220.4585 5.3753 1.5366 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 -0.01 2 1 0.00 0.00 0.02 -0.03 0.06 -0.02 0.04 -0.11 -0.01 3 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 -0.01 4 1 0.00 0.00 0.02 0.03 0.06 0.02 0.04 0.11 -0.01 5 6 -0.01 0.00 -0.01 0.00 0.02 0.02 0.01 -0.09 -0.04 6 1 -0.01 0.01 -0.02 0.00 0.02 0.01 -0.14 -0.07 -0.35 7 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 0.09 -0.04 8 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.14 0.07 -0.35 9 6 0.00 0.02 -0.01 0.01 -0.06 0.03 0.03 0.29 0.12 10 1 -0.06 -0.04 0.13 0.23 0.24 -0.39 -0.05 -0.27 -0.27 11 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 -0.08 -0.18 -0.19 12 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 0.03 -0.29 0.12 13 1 0.10 0.08 0.05 0.35 0.25 0.19 -0.08 0.18 -0.19 14 1 -0.06 0.04 0.13 -0.23 0.24 0.39 -0.05 0.27 -0.27 15 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 0.25 -0.20 0.00 0.01 0.00 -0.01 -0.01 0.02 17 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 -0.01 0.01 0.02 19 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1330 1442.3880 1470.8155 Red. masses -- 1.1214 2.2883 6.0535 Frc consts -- 1.3232 2.8049 7.7156 IR Inten -- 3.2225 2.8826 95.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.05 -0.02 0.07 -0.15 0.06 2 1 0.01 0.00 0.01 0.11 -0.23 0.07 -0.01 -0.06 0.06 3 6 0.01 -0.01 0.01 0.03 0.05 0.02 0.07 0.15 0.06 4 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 -0.01 0.06 0.06 5 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 -0.02 0.06 -0.18 6 1 0.00 0.01 -0.01 0.05 -0.07 0.02 -0.13 0.01 0.11 7 6 0.00 -0.01 0.00 0.02 -0.08 0.08 -0.02 -0.06 -0.18 8 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 -0.13 -0.01 0.11 9 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 -0.01 0.06 10 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 0.02 0.11 0.08 11 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 0.04 0.19 0.17 12 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 13 1 0.35 0.25 0.19 0.15 -0.28 0.23 0.04 -0.19 0.17 14 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 0.02 -0.11 0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 16 1 0.02 -0.01 0.01 -0.02 0.00 0.01 0.37 0.07 0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 18 1 0.02 0.01 0.01 0.02 0.00 -0.01 0.37 -0.07 0.07 19 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 20 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 21 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.2159 1665.8190 1691.7280 Red. masses -- 4.5800 9.5869 8.3912 Frc consts -- 6.4347 15.6741 14.1493 IR Inten -- 1.8898 14.3325 17.1316 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 2 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 3 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 4 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 5 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 6 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 7 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 -0.26 -0.13 -0.31 8 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 9 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 10 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 11 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 12 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 13 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 14 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 15 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.00 -0.01 16 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 17 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 18 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6477 2176.0243 2980.7581 Red. masses -- 13.1566 12.8711 1.0869 Frc consts -- 34.1408 35.9081 5.6899 IR Inten -- 632.3609 202.3192 0.0435 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 0.00 0.00 0.00 2 1 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 0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 0.01 0.00 0.01 0.01 0.01 0.00 0.40 -0.16 0.14 11 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 0.18 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 0.18 0.38 14 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.40 -0.16 -0.14 15 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 16 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 18 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 19 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 20 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4310 3071.9787 3073.2142 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8264 5.8521 IR Inten -- 17.0948 11.7100 4.7065 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 10 1 -0.38 0.16 -0.14 0.50 -0.18 0.13 0.50 -0.18 0.13 11 1 -0.34 -0.19 0.39 -0.30 -0.13 0.29 -0.31 -0.14 0.31 12 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 13 1 -0.34 0.19 0.39 -0.30 0.13 0.30 0.30 -0.14 -0.30 14 1 -0.38 -0.16 -0.14 0.51 0.18 0.14 -0.49 -0.17 -0.13 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1852 3166.3534 3186.6657 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3680 6.4458 IR Inten -- 57.7110 4.6702 32.5130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 2 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 0.39 0.35 0.46 3 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.04 4 1 0.06 -0.06 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 5 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 6 1 -0.10 0.69 0.07 0.10 -0.68 -0.07 -0.02 0.11 0.01 7 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 8 1 0.10 0.68 -0.07 0.10 0.68 -0.07 0.02 0.11 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8671 3224.4821 3230.5792 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6846 IR Inten -- 59.2441 46.3253 82.8183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 16 1 -0.01 -0.02 -0.02 0.24 0.42 0.52 0.23 0.41 0.52 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 -0.01 0.02 -0.02 -0.24 0.41 -0.52 0.23 -0.42 0.52 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.209112049.047752672.23774 X 1.00000 0.00000 0.00254 Y 0.00000 1.00000 0.00001 Z -0.00254 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22007 0.88077 0.67537 1 imaginary frequencies ignored. Zero-point vibrational energy 486501.9 (Joules/Mol) 116.27674 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.50 178.18 200.23 240.97 314.89 (Kelvin) 337.66 370.70 517.06 562.01 642.51 720.50 798.39 837.24 865.45 970.09 1004.39 1056.83 1110.09 1154.38 1179.38 1262.62 1283.28 1397.17 1405.33 1416.97 1434.26 1523.81 1530.67 1538.01 1576.87 1582.00 1585.30 1669.85 1679.77 1701.16 1724.65 1731.01 1738.39 1788.03 1876.08 1922.04 2002.04 2016.41 2027.84 2036.06 2075.27 2116.17 2221.78 2396.74 2434.02 3019.48 3130.81 4288.64 4321.26 4419.89 4421.66 4553.99 4555.67 4584.90 4599.57 4639.30 4648.08 Zero-point correction= 0.185299 (Hartree/Particle) Thermal correction to Energy= 0.195300 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149534 Sum of electronic and zero-point Energies= 0.134879 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.243 98.311 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.775 33.281 26.401 Vibration 1 0.597 1.973 4.430 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.750 1.678 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165718D-68 -68.780631 -158.373256 Total V=0 0.282301D+17 16.450712 37.879164 Vib (Bot) 0.174172D-82 -82.759022 -190.559690 Vib (Bot) 1 0.339511D+01 0.530854 1.222336 Vib (Bot) 2 0.164865D+01 0.217128 0.499957 Vib (Bot) 3 0.146142D+01 0.164775 0.379409 Vib (Bot) 4 0.120424D+01 0.080714 0.185850 Vib (Bot) 5 0.904214D+00 -0.043729 -0.100689 Vib (Bot) 6 0.837502D+00 -0.077014 -0.177331 Vib (Bot) 7 0.754730D+00 -0.122209 -0.281396 Vib (Bot) 8 0.510236D+00 -0.292229 -0.672881 Vib (Bot) 9 0.459401D+00 -0.337808 -0.777831 Vib (Bot) 10 0.385078D+00 -0.414451 -0.954309 Vib (Bot) 11 0.327974D+00 -0.484161 -1.114821 Vib (Bot) 12 0.281473D+00 -0.550563 -1.267718 Vib (Bot) 13 0.261364D+00 -0.582754 -1.341841 Vib (Bot) 14 0.247851D+00 -0.605810 -1.394928 Vib (V=0) 0.296703D+03 2.472321 5.692730 Vib (V=0) 1 0.393173D+01 0.594584 1.369079 Vib (V=0) 2 0.222280D+01 0.346901 0.798768 Vib (V=0) 3 0.204459D+01 0.310606 0.715196 Vib (V=0) 4 0.180392D+01 0.256216 0.589960 Vib (V=0) 5 0.153325D+01 0.185613 0.427389 Vib (V=0) 6 0.147540D+01 0.168910 0.388931 Vib (V=0) 7 0.140533D+01 0.147777 0.340270 Vib (V=0) 8 0.121438D+01 0.084355 0.194235 Vib (V=0) 9 0.117901D+01 0.071516 0.164672 Vib (V=0) 10 0.113110D+01 0.053500 0.123189 Vib (V=0) 11 0.109797D+01 0.040590 0.093462 Vib (V=0) 12 0.107378D+01 0.030917 0.071188 Vib (V=0) 13 0.106419D+01 0.027019 0.062215 Vib (V=0) 14 0.105806D+01 0.024510 0.056436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101877D+07 6.008075 13.834103 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000576 -0.000073736 0.000007642 2 1 -0.000000336 0.000001588 -0.000004679 3 6 0.000005287 0.000075964 -0.000001370 4 1 -0.000002073 -0.000002523 -0.000004141 5 6 -0.000003302 -0.000006438 0.000000815 6 1 0.000003327 0.000003259 0.000001076 7 6 0.000002749 0.000008392 -0.000007165 8 1 0.000002797 -0.000002966 0.000001898 9 6 0.000004497 -0.000002735 -0.000002398 10 1 0.000008046 -0.000005100 -0.000008768 11 1 -0.000001621 0.000002578 0.000001288 12 6 0.000000194 -0.000002605 -0.000004680 13 1 0.000001254 -0.000001337 0.000002972 14 1 0.000004166 0.000003338 -0.000003368 15 6 0.000010845 -0.000033741 0.000000891 16 1 -0.000001283 0.000001549 0.000000480 17 6 0.000009563 0.000033476 0.000019663 18 1 -0.000004024 -0.000001559 0.000001600 19 6 -0.000015512 0.000018834 0.000003465 20 6 -0.000015457 -0.000019744 -0.000008166 21 8 -0.000008228 0.000001530 0.000001111 22 8 -0.000000883 0.000002288 0.000000965 23 8 0.000000571 -0.000000311 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075964 RMS 0.000015289 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070721 RMS 0.000007916 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 --- -0.06892 0.00192 0.00418 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02282 0.02495 0.02720 0.03328 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03882 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06515 0.07151 0.07719 0.07986 0.08411 Eigenvalues --- 0.09239 0.11053 0.11085 0.11591 0.11996 Eigenvalues --- 0.13307 0.14381 0.16819 0.17316 0.25812 Eigenvalues --- 0.30816 0.31429 0.31614 0.32106 0.33621 Eigenvalues --- 0.34300 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37292 0.38078 0.38875 0.39481 0.40227 Eigenvalues --- 0.40625 0.43479 0.50263 0.53253 0.60943 Eigenvalues --- 0.67512 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R8 R11 R18 D69 D67 1 -0.56842 -0.56832 0.14905 -0.13627 0.13625 R3 R5 R2 D9 D12 1 0.13099 0.13098 -0.12986 0.11395 -0.11393 Angle between quadratic step and forces= 67.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017151 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63937 0.00007 0.00000 0.00013 0.00013 2.63950 R3 2.63502 0.00000 0.00000 -0.00003 -0.00003 2.63499 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R6 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R7 2.81525 -0.00001 0.00000 -0.00001 -0.00001 2.81524 R8 4.10140 -0.00001 0.00000 0.00006 0.00006 4.10145 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81523 0.00000 0.00000 0.00002 0.00002 2.81524 R11 4.10171 -0.00002 0.00000 -0.00025 -0.00025 4.10145 R12 2.12407 0.00001 0.00000 0.00002 0.00002 2.12409 R13 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87631 0.00001 0.00000 0.00000 0.00000 2.87632 R15 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R16 2.12407 0.00000 0.00000 0.00001 0.00001 2.12409 R17 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R18 2.66466 0.00002 0.00000 0.00006 0.00006 2.66472 R19 2.81232 -0.00002 0.00000 -0.00004 -0.00004 2.81227 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.81233 -0.00002 0.00000 -0.00005 -0.00005 2.81227 R22 2.66383 -0.00001 0.00000 -0.00001 -0.00001 2.66382 R23 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R24 2.66384 -0.00001 0.00000 -0.00002 -0.00002 2.66382 R25 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 A1 2.10135 0.00000 0.00000 -0.00006 -0.00006 2.10129 A2 2.10775 0.00001 0.00000 0.00005 0.00005 2.10780 A3 2.06152 -0.00001 0.00000 0.00000 0.00000 2.06152 A4 2.10135 0.00000 0.00000 -0.00006 -0.00006 2.10129 A5 2.06153 -0.00001 0.00000 -0.00001 -0.00001 2.06152 A6 2.10773 0.00001 0.00000 0.00007 0.00007 2.10780 A7 2.10278 0.00000 0.00000 0.00003 0.00003 2.10281 A8 2.08903 0.00000 0.00000 0.00003 0.00003 2.08907 A9 1.61849 0.00001 0.00000 0.00003 0.00003 1.61852 A10 2.02211 0.00000 0.00000 -0.00002 -0.00002 2.02209 A11 1.70264 0.00000 0.00000 -0.00001 -0.00001 1.70264 A12 1.74198 -0.00002 0.00000 -0.00014 -0.00014 1.74184 A13 2.10278 0.00000 0.00000 0.00003 0.00003 2.10281 A14 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A15 1.61852 0.00001 0.00000 0.00000 0.00000 1.61852 A16 2.02213 0.00000 0.00000 -0.00004 -0.00004 2.02209 A17 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A18 1.74185 -0.00002 0.00000 -0.00002 -0.00002 1.74184 A19 1.92421 -0.00001 0.00000 -0.00005 -0.00005 1.92416 A20 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A21 1.98125 0.00001 0.00000 0.00000 0.00000 1.98125 A22 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A23 1.92027 0.00000 0.00000 0.00004 0.00004 1.92031 A24 1.90517 0.00000 0.00000 -0.00003 -0.00003 1.90514 A25 1.98122 0.00001 0.00000 0.00003 0.00003 1.98125 A26 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A27 1.92419 -0.00001 0.00000 -0.00003 -0.00003 1.92416 A28 1.90516 0.00000 0.00000 -0.00002 -0.00002 1.90514 A29 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A30 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A31 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A32 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A33 1.73824 -0.00001 0.00000 -0.00008 -0.00008 1.73816 A34 2.19878 0.00000 0.00000 -0.00001 -0.00001 2.19878 A35 2.10148 0.00001 0.00000 0.00008 0.00008 2.10155 A36 1.86729 0.00000 0.00000 -0.00002 -0.00002 1.86726 A37 1.87513 0.00000 0.00000 0.00003 0.00003 1.87516 A38 1.56413 0.00000 0.00000 0.00010 0.00010 1.56423 A39 1.73831 -0.00001 0.00000 -0.00015 -0.00015 1.73816 A40 2.19883 0.00000 0.00000 -0.00005 -0.00005 2.19878 A41 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A42 2.10150 0.00000 0.00000 0.00006 0.00006 2.10155 A43 1.90327 0.00000 0.00000 0.00002 0.00002 1.90330 A44 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A45 2.02634 0.00000 0.00000 -0.00002 -0.00002 2.02631 A46 1.90328 0.00000 0.00000 0.00001 0.00001 1.90330 A47 2.35358 0.00000 0.00000 0.00000 0.00000 2.35357 A48 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A49 1.88352 0.00000 0.00000 -0.00001 -0.00001 1.88351 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 -2.97319 0.00000 0.00000 0.00007 0.00007 -2.97312 D3 2.97315 0.00000 0.00000 -0.00003 -0.00003 2.97312 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02343 0.00000 0.00000 -0.00001 -0.00001 0.02342 D6 -2.71090 -0.00001 0.00000 -0.00014 -0.00014 -2.71104 D7 1.77604 0.00001 0.00000 0.00000 0.00000 1.77605 D8 -2.94912 0.00000 0.00000 0.00007 0.00007 -2.94904 D9 0.59973 -0.00001 0.00000 -0.00005 -0.00005 0.59968 D10 -1.19651 0.00001 0.00000 0.00009 0.00009 -1.19642 D11 2.94899 0.00000 0.00000 0.00005 0.00005 2.94904 D12 -0.59974 0.00001 0.00000 0.00006 0.00006 -0.59968 D13 1.19637 -0.00001 0.00000 0.00004 0.00004 1.19642 D14 -0.02351 0.00000 0.00000 0.00009 0.00009 -0.02342 D15 2.71095 0.00001 0.00000 0.00010 0.00010 2.71104 D16 -1.77613 -0.00001 0.00000 0.00008 0.00008 -1.77605 D17 -2.73735 0.00000 0.00000 0.00006 0.00006 -2.73730 D18 1.53270 0.00000 0.00000 0.00004 0.00004 1.53274 D19 -0.57391 0.00000 0.00000 0.00006 0.00006 -0.57385 D20 0.79332 0.00000 0.00000 -0.00008 -0.00008 0.79324 D21 -1.21982 0.00000 0.00000 -0.00009 -0.00009 -1.21990 D22 2.95676 0.00000 0.00000 -0.00007 -0.00007 2.95669 D23 -1.01166 0.00000 0.00000 0.00002 0.00002 -1.01165 D24 -3.02480 0.00000 0.00000 0.00001 0.00001 -3.02479 D25 1.15178 0.00000 0.00000 0.00003 0.00003 1.15180 D26 -1.19531 0.00000 0.00000 -0.00016 -0.00016 -1.19547 D27 1.03632 0.00000 0.00000 -0.00017 -0.00017 1.03615 D28 2.97934 -0.00001 0.00000 -0.00023 -0.00023 2.97911 D29 0.92070 0.00000 0.00000 -0.00012 -0.00012 0.92058 D30 -3.13086 0.00000 0.00000 -0.00013 -0.00013 -3.13099 D31 -1.18784 0.00000 0.00000 -0.00019 -0.00019 -1.18804 D32 2.98013 0.00000 0.00000 -0.00018 -0.00018 2.97995 D33 -1.07143 0.00000 0.00000 -0.00019 -0.00019 -1.07162 D34 0.87159 -0.00001 0.00000 -0.00025 -0.00025 0.87134 D35 0.57388 0.00000 0.00000 -0.00003 -0.00003 0.57385 D36 -1.53270 0.00000 0.00000 -0.00005 -0.00005 -1.53274 D37 2.73732 0.00000 0.00000 -0.00002 -0.00002 2.73730 D38 -2.95668 0.00000 0.00000 -0.00001 -0.00001 -2.95669 D39 1.21993 0.00000 0.00000 -0.00003 -0.00003 1.21990 D40 -0.79324 0.00000 0.00000 0.00000 0.00000 -0.79324 D41 -1.15177 0.00000 0.00000 -0.00003 -0.00003 -1.15180 D42 3.02483 0.00000 0.00000 -0.00004 -0.00004 3.02479 D43 1.01167 0.00000 0.00000 -0.00002 -0.00002 1.01165 D44 -1.03599 0.00000 0.00000 -0.00016 -0.00016 -1.03615 D45 1.19564 0.00000 0.00000 -0.00017 -0.00017 1.19547 D46 -2.97900 0.00000 0.00000 -0.00011 -0.00011 -2.97911 D47 3.13119 0.00000 0.00000 -0.00020 -0.00020 3.13099 D48 -0.92037 0.00000 0.00000 -0.00021 -0.00021 -0.92058 D49 1.18818 0.00000 0.00000 -0.00014 -0.00014 1.18804 D50 1.07177 0.00000 0.00000 -0.00016 -0.00016 1.07162 D51 -2.97978 0.00000 0.00000 -0.00016 -0.00016 -2.97995 D52 -0.87123 0.00000 0.00000 -0.00010 -0.00010 -0.87134 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 2.08836 0.00000 0.00000 0.00002 0.00002 2.08838 D55 -2.16553 0.00000 0.00000 -0.00001 -0.00001 -2.16554 D56 2.16560 -0.00001 0.00000 -0.00006 -0.00006 2.16554 D57 -2.02925 0.00000 0.00000 -0.00002 -0.00002 -2.02927 D58 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D59 -2.08834 0.00000 0.00000 -0.00004 -0.00004 -2.08838 D60 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D61 2.02929 0.00000 0.00000 -0.00003 -0.00003 2.02927 D62 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D63 -1.79221 -0.00001 0.00000 0.00005 0.00005 -1.79216 D64 1.85303 -0.00001 0.00000 0.00002 0.00002 1.85306 D65 1.79199 0.00001 0.00000 0.00017 0.00017 1.79216 D66 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D67 -2.63798 0.00000 0.00000 0.00001 0.00001 -2.63797 D68 -1.85335 0.00001 0.00000 0.00029 0.00029 -1.85306 D69 2.63782 0.00001 0.00000 0.00016 0.00016 2.63797 D70 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D71 -1.93925 0.00000 0.00000 0.00001 0.00001 -1.93924 D72 1.20528 0.00000 0.00000 -0.00001 -0.00001 1.20527 D73 2.68155 0.00000 0.00000 0.00004 0.00004 2.68159 D74 -0.45711 0.00000 0.00000 0.00002 0.00002 -0.45709 D75 0.00997 0.00000 0.00000 -0.00004 -0.00004 0.00992 D76 -3.12869 0.00000 0.00000 -0.00006 -0.00006 -3.12875 D77 1.93944 0.00000 0.00000 -0.00020 -0.00020 1.93924 D78 -1.20510 0.00000 0.00000 -0.00017 -0.00017 -1.20527 D79 -0.00975 0.00000 0.00000 -0.00017 -0.00017 -0.00992 D80 3.12889 0.00000 0.00000 -0.00015 -0.00015 3.12875 D81 -2.68142 -0.00001 0.00000 -0.00016 -0.00016 -2.68159 D82 0.45722 0.00000 0.00000 -0.00014 -0.00014 0.45709 D83 -0.01607 0.00000 0.00000 -0.00006 -0.00006 -0.01613 D84 3.12320 0.00000 0.00000 -0.00005 -0.00005 3.12316 D85 0.01599 0.00000 0.00000 0.00014 0.00014 0.01613 D86 -3.12328 0.00000 0.00000 0.00012 0.00012 -3.12316 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000883 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-2.162476D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3967 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1023 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4898 -DE/DX = 0.0 ! ! R8 R(5,15) 2.1704 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1023 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4898 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1705 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R16 R(12,14) 1.124 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4882 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4882 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3986 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.765 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.1162 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3984 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.1171 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7638 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.4805 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.6929 -DE/DX = 0.0 ! ! A9 A(1,5,15) 92.7326 -DE/DX = 0.0 ! ! A10 A(6,5,9) 115.8583 -DE/DX = 0.0 ! ! A11 A(6,5,15) 97.5543 -DE/DX = 0.0 ! ! A12 A(9,5,15) 99.8081 -DE/DX = 0.0 ! ! A13 A(3,7,8) 120.4804 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.6944 -DE/DX = 0.0 ! ! A15 A(3,7,17) 92.7343 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.8593 -DE/DX = 0.0 ! ! A17 A(8,7,17) 97.5536 -DE/DX = 0.0 ! ! A18 A(12,7,17) 99.8009 -DE/DX = 0.0 ! ! A19 A(5,9,10) 110.249 -DE/DX = 0.0 ! ! A20 A(5,9,11) 107.3132 -DE/DX = 0.0 ! ! A21 A(5,9,12) 113.5175 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2843 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0234 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1582 -DE/DX = 0.0 ! ! A25 A(7,12,9) 113.5157 -DE/DX = 0.0 ! ! A26 A(7,12,13) 107.313 -DE/DX = 0.0 ! ! A27 A(7,12,14) 110.2479 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1576 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.025 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2866 -DE/DX = 0.0 ! ! A31 A(5,15,16) 89.6238 -DE/DX = 0.0 ! ! A32 A(5,15,17) 107.4395 -DE/DX = 0.0 ! ! A33 A(5,15,19) 99.5938 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.9811 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.4057 -DE/DX = 0.0 ! ! A36 A(17,15,19) 106.9876 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.4372 -DE/DX = 0.0 ! ! A38 A(7,17,18) 89.618 -DE/DX = 0.0 ! ! A39 A(7,17,20) 99.5979 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.9837 -DE/DX = 0.0 ! ! A41 A(15,17,20) 106.9864 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.4069 -DE/DX = 0.0 ! ! A43 A(15,19,21) 109.0496 -DE/DX = 0.0 ! ! A44 A(15,19,22) 134.8496 -DE/DX = 0.0 ! ! A45 A(21,19,22) 116.1006 -DE/DX = 0.0 ! ! A46 A(17,20,21) 109.05 -DE/DX = 0.0 ! ! A47 A(17,20,23) 134.85 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.0998 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9179 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0028 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3513 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3487 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.3426 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -155.3233 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 101.7599 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -168.9719 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) 34.3621 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) -68.5547 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 168.9646 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -34.3626 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 68.5472 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.3471 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 155.3257 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -101.7645 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) -156.8387 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) 87.8173 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -32.8827 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) 45.4536 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) -69.8903 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.4097 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -57.9641 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -173.3081 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 65.9919 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -68.4861 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 59.3769 -DE/DX = 0.0 ! ! D28 D(1,5,15,19) 170.7034 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) 52.7522 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) -179.3848 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) -68.0583 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 170.7486 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -61.3884 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) 49.9382 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) 32.881 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) -87.8171 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) 156.8369 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.4051 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 69.8969 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -45.4492 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -65.9917 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 173.3102 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 57.9641 -DE/DX = 0.0 ! ! D44 D(3,7,17,15) -59.3579 -DE/DX = 0.0 ! ! D45 D(3,7,17,18) 68.505 -DE/DX = 0.0 ! ! D46 D(3,7,17,20) -170.684 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) 179.4037 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -52.7333 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) 68.0776 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 61.4081 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -170.729 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) -49.918 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0014 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) 119.6542 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) -124.0756 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) 124.0799 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -116.2673 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0029 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) -119.6532 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0004 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 116.2698 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) -0.0105 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) -102.686 -DE/DX = 0.0 ! ! D64 D(5,15,17,20) 106.1711 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) 102.6733 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0022 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -151.1451 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) -106.1888 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 151.1357 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0073 -DE/DX = 0.0 ! ! D71 D(5,15,19,21) -111.1107 -DE/DX = 0.0 ! ! D72 D(5,15,19,22) 69.0577 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) 153.6412 -DE/DX = 0.0 ! ! D74 D(16,15,19,22) -26.1903 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) 0.5711 -DE/DX = 0.0 ! ! D76 D(17,15,19,22) -179.2605 -DE/DX = 0.0 ! ! D77 D(7,17,20,21) 111.1218 -DE/DX = 0.0 ! ! D78 D(7,17,20,23) -69.0469 -DE/DX = 0.0 ! ! D79 D(15,17,20,21) -0.5588 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) 179.2725 -DE/DX = 0.0 ! ! D81 D(18,17,20,21) -153.6342 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) 26.197 -DE/DX = 0.0 ! ! D83 D(15,19,21,20) -0.9206 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 178.9464 -DE/DX = 0.0 ! ! D85 D(17,20,21,19) 0.916 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -178.9508 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RAM1|ZDO|C10H10O3|XJ1213|02-Mar-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,-2.306442,-0.698824,-0.663564|H,-2.91466,-1. 255449,-1.390964|C,-2.306756,0.697868,-0.663822|H,-2.91519,1.253949,-1 .391459|C,-1.370401,-1.355589,0.134442|H,-1.211375,-2.441415,0.031227| C,-1.371022,1.355364,0.133927|H,-1.212414,2.441202,0.030214|C,-0.96600 2,-0.760791,1.43908|H,0.044791,-1.145379,1.745323|H,-1.693053,-1.13038 2,2.215642|C,-0.966332,0.761288,1.438789|H,-1.693551,1.13085,2.215208| H,0.044302,1.14646,1.744831|C,0.292241,-0.705128,-1.099661|H,-0.065875 ,-1.347169,-1.907916|C,0.292112,0.704951,-1.099827|H,-0.066077,1.34677 2,-1.908216|C,1.425372,-1.139727,-0.238314|C,1.425065,1.13993,-0.23843 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CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 02 17:04:32 2016.