Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6176. 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 03-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT T S EXO AM1 IRC.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt=(calcfc,ts) freq ram1 geom=connectivity pop=full gfprint -------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=700000,71=2,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=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=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.37114 -1.3554 0.13382 H -1.21264 -2.44124 0.02993 C -2.30691 -0.69765 -0.66364 H -2.91554 -1.25346 -1.39133 C -2.30636 0.69912 -0.66319 H -2.91459 1.25589 -1.39047 C -1.37001 1.35557 0.13472 H -1.21056 2.44134 0.03156 C -0.96552 0.76054 1.43916 H 0.04532 1.14507 1.74535 H -1.69253 1.12995 2.21585 C -0.96592 -0.76154 1.43861 H 0.04481 -1.14686 1.74417 H -1.69282 -1.13117 2.2153 C 0.2921 0.70511 -1.09982 H -0.06625 1.34705 -1.90804 C 0.29196 -0.70498 -1.09988 H -0.06624 -1.34682 -1.90825 C 1.42517 1.13973 -0.23842 C 1.42493 -1.13989 -0.23854 O 1.88598 2.21865 0.09818 O 1.88563 -2.21891 0.09789 O 2.07731 -0.00016 0.27381 Add virtual bond connecting atoms C15 and C7 Dist= 4.10D+00. Add virtual bond connecting atoms C17 and C1 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1022 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4897 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1705 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3968 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0995 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3944 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.4897 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.1702 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) 1.124 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1262 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) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.4841 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 115.8571 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 97.5538 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 119.6968 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 92.7394 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 99.7854 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.7667 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.1168 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.3948 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.3949 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.1143 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.7696 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.4859 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 119.6928 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 92.7327 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.8567 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 97.5394 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 99.8135 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 110.2468 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.3134 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.5178 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2882 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0257 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1539 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 113.5171 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 110.245 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 107.3165 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.0273 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.1554 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2844 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 89.6287 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.4379 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 99.5739 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.978 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 120.4178 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 106.9864 calculate D2E/DX2 analytically ! ! A37 A(1,17,15) 107.4406 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 89.6158 calculate D2E/DX2 analytically ! ! A39 A(1,17,20) 99.6009 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 125.9817 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 106.9862 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 120.407 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 134.8488 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 109.0508 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 116.1003 calculate D2E/DX2 analytically ! ! A46 A(17,20,22) 134.8505 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 109.0513 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 116.0981 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 107.9168 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 1.3437 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -168.9609 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -155.3399 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 34.3555 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 101.765 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -68.5396 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) 169.408 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 45.4503 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -69.8935 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) -32.8665 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -156.8242 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) 87.832 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 66.0034 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -57.9543 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -173.2981 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) -179.4176 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) 52.7216 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) -68.0894 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) 59.3392 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) -68.5216 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,20) 170.6675 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,15) -61.428 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) 170.7112 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,20) 49.9003 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 170.3462 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0005 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0042 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) -170.3416 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 168.9582 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -34.3657 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,15) 68.5576 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -1.3498 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 155.3263 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) -101.7505 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 156.8527 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -87.7998 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 32.8951 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -45.4284 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 69.9191 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -169.3859 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) 57.9746 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) 173.3221 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) -65.983 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) 68.4658 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) -59.3955 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,19) -170.7123 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) -52.776 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) 179.3627 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) 68.0459 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) -170.7682 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) 61.3706 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,19) -49.9462 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) -0.0177 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 124.0582 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -119.6741 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -124.0953 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0194 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.2482 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 119.6343 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.2898 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0222 calculate D2E/DX2 analytically ! ! D62 D(7,15,17,1) 0.0312 calculate D2E/DX2 analytically ! ! D63 D(7,15,17,18) 102.7058 calculate D2E/DX2 analytically ! ! D64 D(7,15,17,20) -106.1551 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,1) -102.6564 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0181 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 151.1573 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,1) 106.1862 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -151.1393 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0001 calculate D2E/DX2 analytically ! ! D71 D(7,15,19,21) -69.0506 calculate D2E/DX2 analytically ! ! D72 D(7,15,19,23) 111.1101 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) 26.1941 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) -153.6452 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) 179.2775 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) -0.5618 calculate D2E/DX2 analytically ! ! D77 D(1,17,20,22) 69.0442 calculate D2E/DX2 analytically ! ! D78 D(1,17,20,23) -111.1235 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,22) -179.2703 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) 0.562 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,22) -26.1991 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) 153.6332 calculate D2E/DX2 analytically ! ! D83 D(15,19,23,20) 0.9134 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) -178.9598 calculate D2E/DX2 analytically ! ! D85 D(17,20,23,19) -0.9134 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) 178.9542 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 -1.371137 -1.355402 0.133817 2 1 0 -1.212642 -2.441236 0.029934 3 6 0 -2.306914 -0.697646 -0.663640 4 1 0 -2.915538 -1.253460 -1.391326 5 6 0 -2.306356 0.699121 -0.663187 6 1 0 -2.914587 1.255893 -1.390466 7 6 0 -1.370014 1.355568 0.134717 8 1 0 -1.210560 2.441338 0.031560 9 6 0 -0.965523 0.760537 1.439164 10 1 0 0.045316 1.145071 1.745354 11 1 0 -1.692533 1.129946 2.215853 12 6 0 -0.965922 -0.761544 1.438607 13 1 0 0.044811 -1.146861 1.744170 14 1 0 -1.692819 -1.131169 2.215300 15 6 0 0.292095 0.705114 -1.099816 16 1 0 -0.066245 1.347047 -1.908044 17 6 0 0.291956 -0.704979 -1.099883 18 1 0 -0.066238 -1.346821 -1.908247 19 6 0 1.425166 1.139733 -0.238419 20 6 0 1.424929 -1.139892 -0.238540 21 8 0 1.885983 2.218648 0.098177 22 8 0 1.885628 -2.218910 0.097888 23 8 0 2.077307 -0.000163 0.273810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102247 0.000000 3 C 1.394367 2.172230 0.000000 4 H 2.172931 2.516078 1.099490 0.000000 5 C 2.393933 3.396832 1.396767 2.171143 0.000000 6 H 3.394781 4.310791 2.171142 2.509353 1.099488 7 C 2.710970 3.801508 2.393918 3.394772 1.394385 8 H 3.801510 4.882575 3.396839 4.310810 2.172271 9 C 2.519058 3.506900 2.889189 3.983769 2.494290 10 H 3.294807 4.169739 3.838208 4.935420 3.395630 11 H 3.258086 4.214484 3.465406 4.493118 2.975107 12 C 1.489746 2.206036 2.494351 3.471528 2.889263 13 H 2.154445 2.489016 3.395579 4.313510 3.838099 14 H 2.118096 2.592811 2.975458 3.810216 3.465844 15 C 2.921287 3.666072 2.985437 3.769602 2.634887 16 H 3.629762 4.406935 3.278705 3.892057 2.643402 17 C 2.170471 2.560252 2.635239 3.267076 2.985536 18 H 2.423399 2.503704 2.644070 2.897315 3.279357 19 C 3.766108 4.455714 4.181530 5.089035 3.781378 20 C 2.828971 2.953363 3.781923 4.492379 4.181481 21 O 4.835694 5.596486 5.163867 6.109726 4.523753 22 O 3.369489 3.106980 4.524553 5.118696 5.163997 23 O 3.707835 4.103910 4.537256 5.410354 4.536900 6 7 8 9 10 6 H 0.000000 7 C 2.172976 0.000000 8 H 2.516177 1.102254 0.000000 9 C 3.471460 1.489717 2.206011 0.000000 10 H 4.313545 2.154442 2.488900 1.124017 0.000000 11 H 3.809831 2.118030 2.592910 1.126167 1.800477 12 C 3.983843 2.519044 3.506862 1.522081 2.179880 13 H 4.935302 3.294574 4.169432 2.179902 2.291932 14 H 4.493588 3.258357 4.214748 2.170230 2.902280 15 C 3.266595 2.170200 2.559777 2.833919 2.889542 16 H 2.896420 2.423378 2.503796 3.515181 3.660677 17 C 3.769798 2.920999 3.665655 3.189945 3.402777 18 H 3.892982 3.629937 4.407093 4.056456 4.423886 19 C 4.491566 2.828223 2.951968 2.945075 2.416479 20 C 5.089019 3.765415 4.454657 3.484334 3.325691 21 O 5.117463 3.368643 3.105255 3.472092 2.693291 22 O 6.109952 4.835024 5.595417 4.336495 4.173399 23 O 5.409852 3.706936 4.102399 3.345972 2.757896 11 12 13 14 15 11 H 0.000000 12 C 2.170210 0.000000 13 H 2.902533 1.124019 0.000000 14 H 2.261115 1.126168 1.800435 0.000000 15 C 3.887530 3.190186 3.402825 4.278062 0.000000 16 H 4.438296 4.056556 4.423865 5.078313 1.092574 17 C 4.277762 2.833618 2.888768 3.887339 1.410093 18 H 5.078131 3.514742 3.659572 4.438008 2.234368 19 C 3.967820 3.484906 3.326342 4.571604 1.488203 20 C 4.571081 2.944849 2.415763 3.967589 2.330055 21 O 4.298325 4.337241 4.174429 5.339598 2.503288 22 O 5.338900 3.471711 2.692237 4.297894 3.538892 23 O 4.388664 3.346296 2.758245 4.388896 2.360349 16 17 18 19 20 16 H 0.000000 17 C 2.234333 0.000000 18 H 2.693868 1.092573 0.000000 19 C 2.248318 2.330075 3.345977 0.000000 20 C 3.345999 1.488183 2.248182 2.279625 0.000000 21 O 2.931860 3.538907 4.533153 1.220535 3.406720 22 O 4.533169 2.503284 2.931706 3.406701 1.220536 23 O 3.342196 2.360355 3.342102 1.409620 1.409639 21 22 23 21 O 0.000000 22 O 4.437558 0.000000 23 O 2.233959 2.233949 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371137 1.355402 0.133817 2 1 0 1.212642 2.441236 0.029934 3 6 0 2.306914 0.697646 -0.663640 4 1 0 2.915538 1.253460 -1.391326 5 6 0 2.306356 -0.699121 -0.663187 6 1 0 2.914587 -1.255893 -1.390466 7 6 0 1.370014 -1.355568 0.134717 8 1 0 1.210560 -2.441338 0.031560 9 6 0 0.965523 -0.760537 1.439164 10 1 0 -0.045316 -1.145071 1.745354 11 1 0 1.692533 -1.129946 2.215853 12 6 0 0.965922 0.761544 1.438607 13 1 0 -0.044811 1.146861 1.744170 14 1 0 1.692819 1.131169 2.215300 15 6 0 -0.292095 -0.705114 -1.099816 16 1 0 0.066245 -1.347047 -1.908044 17 6 0 -0.291956 0.704979 -1.099883 18 1 0 0.066238 1.346821 -1.908247 19 6 0 -1.425166 -1.139733 -0.238419 20 6 0 -1.424929 1.139892 -0.238540 21 8 0 -1.885983 -2.218648 0.098177 22 8 0 -1.885628 2.218910 0.097888 23 8 0 -2.077307 0.000163 0.273810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201013 0.8809059 0.6754404 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.591073274179 2.561338665276 0.252877321097 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.291561190551 4.613267559781 0.056566901234 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 4.359435489406 1.318359911474 -1.254098011656 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 5.509568197919 2.368696118777 -2.629225262391 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 4.358380945294 -1.321147189948 -1.253241965718 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 5.507770930160 -2.373293821906 -2.627600097917 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 2.588950962421 -2.561652189131 0.254578074616 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.287626511827 -4.613460123652 0.059639595926 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 1.824573781976 -1.437206536276 2.719625659480 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -0.085635113643 -2.163870429386 3.298240904109 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 3.198423557500 -2.135288417341 4.187355159905 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 1.825327866534 1.439109705770 2.718573082024 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -0.084680675714 2.167253365783 3.296003468367 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.198964143708 2.137599687603 4.186310141354 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -0.551979814759 -1.332472175548 -2.078351197394 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 0.125184612344 -2.545549760946 -3.605680770323 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -0.551717065163 1.332217416343 -2.078477809044 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 0.125171532630 2.545122997199 -3.606064384728 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 -2.693173717811 -2.153782995291 -0.450546775704 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 -2.692725727163 2.154083940375 -0.450775432566 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O21 Shell 21 SP 6 bf 51 - 54 -3.563991704612 -4.192636840573 0.185527481721 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O22 Shell 22 SP 6 bf 55 - 58 -3.563320607429 4.193132478203 0.184981350868 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 59 - 62 -3.925541545055 0.000308300598 0.517425751618 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 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 470.5648712995 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) = -0.504198231235E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-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 -- -1.55557 -1.45668 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59051 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55557 -1.45668 -1.44457 -1.36912 -1.23239 1 1 C 1S 0.15884 0.32829 -0.02940 0.04129 -0.06121 2 1PX -0.00920 0.03548 0.00916 0.00892 -0.03841 3 1PY -0.04356 -0.09160 -0.00104 -0.00709 0.01828 4 1PZ -0.00187 0.00638 0.00085 0.00640 -0.06215 5 2 H 1S 0.04654 0.08599 -0.01501 0.01391 -0.00854 6 3 C 1S 0.13698 0.34562 -0.00929 0.04425 -0.05563 7 1PX -0.03833 -0.06831 0.00477 -0.00450 -0.01087 8 1PY -0.02055 -0.05532 -0.00571 -0.00645 0.01002 9 1PZ 0.02402 0.05970 -0.00220 0.00924 -0.03140 10 4 H 1S 0.03400 0.08966 -0.00314 0.01202 -0.01245 11 5 C 1S 0.13700 0.34563 0.00923 0.04425 -0.05549 12 1PX -0.03832 -0.06827 -0.00477 -0.00449 -0.01092 13 1PY 0.02058 0.05541 -0.00571 0.00646 -0.01011 14 1PZ 0.02401 0.05967 0.00219 0.00923 -0.03137 15 6 H 1S 0.03401 0.08966 0.00313 0.01202 -0.01240 16 7 C 1S 0.15889 0.32831 0.02935 0.04128 -0.06096 17 1PX -0.00918 0.03556 -0.00918 0.00893 -0.03843 18 1PY 0.04356 0.09158 -0.00107 0.00708 -0.01829 19 1PZ -0.00191 0.00633 -0.00086 0.00639 -0.06217 20 8 H 1S 0.04657 0.08599 0.01502 0.01392 -0.00844 21 9 C 1S 0.14555 0.29657 0.01733 0.04392 -0.18408 22 1PX -0.00084 0.03296 -0.00404 0.00629 -0.02035 23 1PY 0.01973 0.04299 -0.00902 0.00424 -0.03336 24 1PZ -0.03936 -0.07028 -0.00614 -0.00608 -0.00338 25 10 H 1S 0.05889 0.07905 0.01735 0.01415 -0.05511 26 11 H 1S 0.04082 0.09350 0.00487 0.01565 -0.07086 27 12 C 1S 0.14554 0.29655 -0.01743 0.04393 -0.18416 28 1PX -0.00085 0.03294 0.00404 0.00629 -0.02035 29 1PY -0.01976 -0.04307 -0.00900 -0.00424 0.03333 30 1PZ -0.03933 -0.07023 0.00615 -0.00608 -0.00337 31 13 H 1S 0.05890 0.07905 -0.01740 0.01417 -0.05513 32 14 H 1S 0.04081 0.09349 -0.00490 0.01565 -0.07089 33 15 C 1S 0.27313 0.05625 0.06788 -0.09399 0.48720 34 1PX -0.05308 0.06865 -0.03169 0.02323 -0.03962 35 1PY 0.05241 0.01354 -0.04504 -0.05797 0.11729 36 1PZ 0.06039 0.00236 0.02502 -0.00878 -0.00356 37 16 H 1S 0.07163 0.03082 0.02592 -0.01434 0.15380 38 17 C 1S 0.27311 0.05621 -0.06790 -0.09398 0.48714 39 1PX -0.05309 0.06864 0.03167 0.02324 -0.03967 40 1PY -0.05240 -0.01357 -0.04504 0.05796 -0.11731 41 1PZ 0.06038 0.00235 -0.02502 -0.00878 -0.00357 42 18 H 1S 0.07163 0.03079 -0.02593 -0.01434 0.15377 43 19 C 1S 0.37144 -0.16133 0.33440 0.05818 0.08511 44 1PX -0.02020 0.07448 -0.07370 -0.03924 0.16342 45 1PY 0.06833 0.00101 -0.17587 -0.29554 -0.00666 46 1PZ 0.02465 -0.03761 0.05567 0.02956 -0.13811 47 20 C 1S 0.37142 -0.16140 -0.33437 0.05819 0.08511 48 1PX -0.02022 0.07449 0.07366 -0.03920 0.16339 49 1PY -0.06833 -0.00107 -0.17588 0.29554 0.00662 50 1PZ 0.02465 -0.03761 -0.05563 0.02953 -0.13810 51 21 O 1S 0.22132 -0.18458 0.54545 0.50953 -0.06030 52 1PX 0.03587 -0.01474 0.06994 0.05916 0.02654 53 1PY 0.09493 -0.06418 0.15914 0.09966 -0.01852 54 1PZ -0.02353 0.01543 -0.05012 -0.04229 -0.02491 55 22 O 1S 0.22131 -0.18468 -0.54541 0.50954 -0.06026 56 1PX 0.03586 -0.01475 -0.06991 0.05916 0.02654 57 1PY -0.09493 0.06421 0.15915 -0.09968 0.01851 58 1PZ -0.02352 0.01543 0.05009 -0.04227 -0.02491 59 23 O 1S 0.48280 -0.29359 0.00001 -0.46087 -0.46406 60 1PX 0.11876 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0.08464 0.03544 0.39326 17 1PX 0.11636 0.02882 0.06300 0.15134 -0.02181 18 1PY 0.01726 0.00499 0.00399 0.00406 -0.10850 19 1PZ -0.16419 0.00805 0.02513 -0.26031 -0.01714 20 8 H 1S -0.00030 0.18257 0.02190 0.01376 0.22346 21 9 C 1S -0.41529 0.24682 0.05589 -0.37842 -0.17222 22 1PX 0.02436 0.02877 0.02447 0.01388 0.04437 23 1PY -0.07960 -0.12410 -0.02776 0.17815 -0.15664 24 1PZ -0.02794 -0.08474 -0.00862 -0.01162 -0.17739 25 10 H 1S -0.15775 0.09054 0.00600 -0.19073 -0.08909 26 11 H 1S -0.14608 0.09325 0.03097 -0.17951 -0.09281 27 12 C 1S -0.41530 -0.24674 -0.05590 0.37846 -0.17218 28 1PX 0.02440 -0.02886 -0.02451 -0.01379 0.04449 29 1PY 0.07956 -0.12403 -0.02776 0.17814 0.15650 30 1PZ -0.02800 0.08483 0.00865 0.01153 -0.17749 31 13 H 1S -0.15776 -0.09052 -0.00598 0.19075 -0.08905 32 14 H 1S -0.14609 -0.09322 -0.03098 0.17954 -0.09280 33 15 C 1S -0.06300 0.10665 -0.32418 0.06516 -0.00560 34 1PX 0.03008 0.02440 0.09616 0.01932 0.08781 35 1PY -0.01496 -0.05916 0.16921 -0.03754 -0.03622 36 1PZ -0.02239 0.02563 -0.04773 -0.02035 0.00681 37 16 H 1S -0.00315 0.05874 -0.14622 0.05729 0.02579 38 17 C 1S -0.06307 -0.10691 0.32418 -0.06517 -0.00558 39 1PX 0.03007 -0.02438 -0.09616 -0.01926 0.08779 40 1PY 0.01491 -0.05909 0.16922 -0.03749 0.03621 41 1PZ -0.02241 -0.02558 0.04771 0.02036 0.00679 42 18 H 1S -0.00320 -0.05883 0.14623 -0.05727 0.02581 43 19 C 1S -0.02014 0.03621 -0.37412 -0.02218 -0.06242 44 1PX -0.05000 0.05219 -0.09596 0.01763 -0.00986 45 1PY -0.00342 0.02188 -0.11165 -0.01954 -0.02105 46 1PZ 0.01776 -0.01857 0.07703 -0.04023 0.02790 47 20 C 1S -0.02016 -0.03627 0.37413 0.02214 -0.06226 48 1PX -0.05004 -0.05225 0.09594 -0.01764 -0.00996 49 1PY 0.00345 0.02190 -0.11168 -0.01951 0.02097 50 1PZ 0.01777 0.01865 -0.07702 0.04025 0.02792 51 21 O 1S 0.03387 -0.07898 0.30166 0.02813 0.02538 52 1PX -0.01027 0.01048 -0.05657 -0.00145 -0.00471 53 1PY 0.00549 -0.00665 -0.09873 -0.02100 -0.01808 54 1PZ -0.00044 0.00004 0.04471 -0.01646 0.01187 55 22 O 1S 0.03394 0.07900 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-0.01550 12 1PX -0.00784 0.02116 0.09284 0.14137 -0.12390 13 1PY 0.05880 -0.02624 -0.09862 -0.10546 0.15145 14 1PZ -0.01256 0.03325 -0.16478 -0.20074 0.02668 15 6 H 1S -0.05688 0.00927 0.14431 0.18797 -0.11550 16 7 C 1S -0.02380 0.07063 -0.00705 0.01998 -0.03436 17 1PX -0.08532 0.02135 -0.04475 -0.08638 -0.11292 18 1PY -0.01220 -0.03848 -0.18857 -0.22572 0.16944 19 1PZ 0.01105 0.02190 -0.05262 -0.03295 -0.03792 20 8 H 1S 0.00840 0.04936 0.12829 0.16433 -0.11101 21 9 C 1S 0.01837 -0.04351 0.02620 -0.00209 -0.02494 22 1PX -0.01269 -0.00173 -0.07407 -0.17765 -0.16063 23 1PY -0.00931 -0.04864 -0.06250 -0.11560 0.07229 24 1PZ -0.00195 -0.03929 0.13214 0.08082 -0.13814 25 10 H 1S 0.00997 -0.00365 0.09490 0.16058 0.06386 26 11 H 1S 0.00381 -0.02465 0.05604 -0.01121 -0.16385 27 12 C 1S -0.01829 -0.04343 0.02614 -0.00188 -0.02410 28 1PX 0.01266 -0.00170 -0.07404 -0.17758 -0.16074 29 1PY -0.00939 0.04864 0.06261 0.11583 -0.07203 30 1PZ 0.00206 -0.03930 0.13205 0.08091 -0.13740 31 13 H 1S 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0.000000 6.263265 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263260 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264528 Mulliken charges: 1 1 C -0.080674 2 H 0.138110 3 C -0.149007 4 H 0.140076 5 C -0.148925 6 H 0.140081 7 C -0.080753 8 H 0.138125 9 C -0.151521 10 H 0.107503 11 H 0.102905 12 C -0.151522 13 H 0.107495 14 H 0.102899 15 C -0.205126 16 H 0.170623 17 C -0.205266 18 H 0.170621 19 C 0.322704 20 C 0.322705 21 O -0.263265 22 O -0.263260 23 O -0.264528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057436 3 C -0.008930 5 C -0.008844 7 C 0.057372 9 C 0.058887 12 C 0.058872 15 C -0.034504 17 C -0.034644 19 C 0.322704 20 C 0.322705 21 O -0.263265 22 O -0.263260 23 O -0.264528 APT charges: 1 1 C -0.080674 2 H 0.138110 3 C -0.149007 4 H 0.140076 5 C -0.148925 6 H 0.140081 7 C -0.080753 8 H 0.138125 9 C -0.151521 10 H 0.107503 11 H 0.102905 12 C -0.151522 13 H 0.107495 14 H 0.102899 15 C -0.205126 16 H 0.170623 17 C -0.205266 18 H 0.170621 19 C 0.322704 20 C 0.322705 21 O -0.263265 22 O -0.263260 23 O -0.264528 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057436 3 C -0.008930 5 C -0.008844 7 C 0.057372 9 C 0.058887 12 C 0.058872 15 C -0.034504 17 C -0.034644 19 C 0.322704 20 C 0.322705 21 O -0.263265 22 O -0.263260 23 O -0.264528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2717 Y= -0.0006 Z= -1.7789 Tot= 5.5637 N-N= 4.705648712995D+02 E-N=-8.432808841466D+02 KE=-4.715062118079D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.555573 -1.376145 2 O -1.456677 -1.327811 3 O -1.444574 -1.217901 4 O -1.369118 -1.145831 5 O -1.232389 -1.113429 6 O -1.190126 -1.112241 7 O -1.181094 -1.101761 8 O -0.971644 -0.881517 9 O -0.892352 -0.842380 10 O -0.869470 -0.816809 11 O -0.832273 -0.754369 12 O -0.810293 -0.749305 13 O -0.679680 -0.639171 14 O -0.664247 -0.629678 15 O -0.654389 -0.615140 16 O -0.646805 -0.643073 17 O -0.632041 -0.595793 18 O -0.590509 -0.525215 19 O -0.583283 -0.553969 20 O -0.570266 -0.509093 21 O -0.555325 -0.523299 22 O -0.548272 -0.514530 23 O -0.542764 -0.508644 24 O -0.529831 -0.514933 25 O -0.523252 -0.511967 26 O -0.480194 -0.473190 27 O -0.469640 -0.493674 28 O -0.455374 -0.453134 29 O -0.455303 -0.425945 30 O -0.445450 -0.442836 31 O -0.432453 -0.396188 32 O -0.425438 -0.394448 33 O -0.366693 -0.382893 34 O -0.342747 -0.388998 35 V -0.040449 -0.296900 36 V -0.020118 -0.296942 37 V 0.033844 -0.254348 38 V 0.052595 -0.227815 39 V 0.063098 -0.248697 40 V 0.067017 -0.244167 41 V 0.093144 -0.254176 42 V 0.106061 -0.202542 43 V 0.115641 -0.250965 44 V 0.118897 -0.254756 45 V 0.123463 -0.291253 46 V 0.127543 -0.301556 47 V 0.132485 -0.283545 48 V 0.138319 -0.200426 49 V 0.143072 -0.212377 50 V 0.146726 -0.270030 51 V 0.147400 -0.259354 52 V 0.154501 -0.248419 53 V 0.155345 -0.274841 54 V 0.157695 -0.249794 55 V 0.158960 -0.262710 56 V 0.163876 -0.209444 57 V 0.175670 -0.215838 58 V 0.181711 -0.167725 59 V 0.190906 -0.185497 60 V 0.195317 -0.111870 61 V 0.226268 -0.079686 62 V 0.229791 -0.088319 Total kinetic energy from orbitals=-4.715062118079D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.613 -0.001 117.863 -8.106 -0.007 51.675 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 0.000017687 0.000000473 -0.000003782 2 1 -0.000003546 -0.000000658 -0.000000837 3 6 -0.000002661 0.000008269 -0.000011037 4 1 -0.000002620 0.000002034 0.000003451 5 6 -0.000009678 -0.000013652 -0.000003488 6 1 0.000001882 0.000000264 0.000001677 7 6 -0.000006376 0.000025868 -0.000032575 8 1 -0.000013713 0.000002940 0.000002826 9 6 0.000009022 -0.000015338 0.000030496 10 1 0.000001208 -0.000000860 0.000000671 11 1 0.000002905 0.000003884 0.000004142 12 6 -0.000004797 -0.000003022 0.000015164 13 1 -0.000002074 0.000001489 0.000006386 14 1 -0.000000290 -0.000000259 -0.000000217 15 6 -0.000001179 0.000012266 0.000016884 16 1 0.000012420 0.000006854 -0.000004752 17 6 0.000000041 -0.000028416 -0.000009934 18 1 -0.000003876 -0.000000945 -0.000003968 19 6 -0.000003711 0.000006968 -0.000007387 20 6 0.000009192 -0.000006651 -0.000004168 21 8 0.000002600 0.000000293 -0.000003490 22 8 0.000001115 -0.000001156 -0.000001552 23 8 -0.000003550 -0.000000645 0.000005492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032575 RMS 0.000009604 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039849 RMS 0.000005163 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 0.00419 0.00812 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01803 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03390 Eigenvalues --- 0.03488 0.03514 0.03671 0.03788 0.03817 Eigenvalues --- 0.03883 0.04445 0.04967 0.04989 0.06276 Eigenvalues --- 0.06520 0.07151 0.07720 0.07986 0.08414 Eigenvalues --- 0.09241 0.11053 0.11084 0.11591 0.12011 Eigenvalues --- 0.13308 0.14381 0.16821 0.17317 0.25816 Eigenvalues --- 0.30817 0.31428 0.31613 0.32107 0.33624 Eigenvalues --- 0.34302 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37294 0.38079 0.38879 0.39483 0.40227 Eigenvalues --- 0.40629 0.43485 0.50260 0.53255 0.60946 Eigenvalues --- 0.67508 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R11 R4 R18 D69 D67 1 -0.56836 -0.56830 0.14906 0.13632 -0.13625 R8 R2 R6 D30 D4 1 0.13100 0.13098 -0.12990 -0.11397 0.11393 RFO step: Lambda0=2.580569994D-10 Lambda=-5.67642438D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029795 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R2 2.63497 0.00001 0.00000 0.00002 0.00002 2.63499 R3 2.81521 0.00002 0.00000 0.00003 0.00003 2.81524 R4 4.10160 0.00000 0.00000 -0.00014 -0.00014 4.10145 R5 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R6 2.63951 -0.00001 0.00000 -0.00001 -0.00001 2.63950 R7 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R8 2.63501 0.00001 0.00000 -0.00002 -0.00002 2.63499 R9 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R10 2.81516 0.00004 0.00000 0.00009 0.00009 2.81524 R11 4.10108 0.00001 0.00000 0.00037 0.00037 4.10145 R12 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R18 2.66469 0.00002 0.00000 0.00003 0.00003 2.66472 R19 2.81230 -0.00001 0.00000 -0.00002 -0.00002 2.81227 R20 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R21 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R22 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R23 2.66380 0.00001 0.00000 0.00003 0.00003 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66383 0.00001 0.00000 -0.00001 -0.00001 2.66382 A1 2.10284 0.00000 0.00000 -0.00003 -0.00003 2.10281 A2 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A3 1.70264 0.00000 0.00000 0.00000 0.00000 1.70263 A4 2.08910 0.00000 0.00000 -0.00003 -0.00003 2.08907 A5 1.61861 0.00000 0.00000 -0.00008 -0.00008 1.61852 A6 1.74158 0.00001 0.00000 0.00025 0.00025 1.74184 A7 2.10778 0.00000 0.00000 0.00002 0.00002 2.10780 A8 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A9 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A10 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A11 2.06148 0.00000 0.00000 0.00003 0.00003 2.06152 A12 2.10783 0.00000 0.00000 -0.00003 -0.00003 2.10780 A13 2.10288 0.00000 0.00000 -0.00006 -0.00006 2.10281 A14 2.08903 0.00000 0.00000 0.00004 0.00004 2.08907 A15 1.61849 0.00000 0.00000 0.00003 0.00003 1.61852 A16 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A17 1.70238 0.00000 0.00000 0.00025 0.00025 1.70263 A18 1.74207 0.00000 0.00000 -0.00024 -0.00024 1.74184 A19 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92416 A20 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A21 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A22 1.85508 0.00000 0.00000 -0.00005 -0.00005 1.85503 A23 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A24 1.90509 0.00000 0.00000 0.00004 0.00004 1.90514 A25 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A26 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A27 1.87303 0.00000 0.00000 -0.00003 -0.00003 1.87300 A28 1.92034 0.00000 0.00000 -0.00003 -0.00003 1.92031 A29 1.90512 0.00000 0.00000 0.00002 0.00002 1.90514 A30 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A31 1.56432 0.00000 0.00000 -0.00009 -0.00009 1.56423 A32 1.87515 0.00000 0.00000 0.00002 0.00002 1.87516 A33 1.73789 0.00001 0.00000 0.00026 0.00027 1.73816 A34 2.19873 0.00000 0.00000 0.00005 0.00005 2.19878 A35 2.10169 0.00000 0.00000 -0.00013 -0.00013 2.10155 A36 1.86727 0.00000 0.00000 0.00000 0.00000 1.86726 A37 1.87519 0.00000 0.00000 -0.00003 -0.00003 1.87516 A38 1.56409 0.00000 0.00000 0.00014 0.00014 1.56423 A39 1.73836 0.00000 0.00000 -0.00020 -0.00020 1.73816 A40 2.19879 0.00000 0.00000 -0.00002 -0.00002 2.19878 A41 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A42 2.10150 0.00000 0.00000 0.00005 0.00005 2.10155 A43 2.35356 0.00000 0.00000 0.00002 0.00002 2.35357 A44 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A45 2.02633 0.00000 0.00000 -0.00002 -0.00002 2.02631 A46 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A47 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A48 2.02629 0.00000 0.00000 0.00002 0.00002 2.02631 A49 1.88350 0.00001 0.00000 0.00001 0.00001 1.88351 D1 0.02345 0.00000 0.00000 -0.00003 -0.00003 0.02342 D2 -2.94892 0.00000 0.00000 -0.00012 -0.00012 -2.94904 D3 -2.71119 0.00001 0.00000 0.00015 0.00015 -2.71104 D4 0.59962 0.00000 0.00000 0.00006 0.00006 0.59968 D5 1.77613 0.00000 0.00000 -0.00009 -0.00009 1.77605 D6 -1.19624 -0.00001 0.00000 -0.00018 -0.00018 -1.19642 D7 2.95673 0.00000 0.00000 -0.00004 -0.00004 2.95669 D8 0.79326 0.00000 0.00000 -0.00002 -0.00002 0.79324 D9 -1.21987 0.00000 0.00000 -0.00003 -0.00003 -1.21991 D10 -0.57363 0.00000 0.00000 -0.00022 -0.00022 -0.57385 D11 -2.73710 0.00000 0.00000 -0.00020 -0.00020 -2.73730 D12 1.53296 0.00000 0.00000 -0.00021 -0.00021 1.53274 D13 1.15198 0.00000 0.00000 -0.00018 -0.00018 1.15180 D14 -1.01149 0.00000 0.00000 -0.00015 -0.00015 -1.01165 D15 -3.02462 0.00000 0.00000 -0.00017 -0.00017 -3.02479 D16 -3.13143 0.00000 0.00000 0.00044 0.00044 -3.13099 D17 0.92017 0.00000 0.00000 0.00041 0.00041 0.92058 D18 -1.18838 0.00000 0.00000 0.00035 0.00035 -1.18804 D19 1.03566 0.00000 0.00000 0.00049 0.00049 1.03615 D20 -1.19593 0.00000 0.00000 0.00046 0.00046 -1.19547 D21 2.97871 0.00000 0.00000 0.00040 0.00040 2.97911 D22 -1.07212 0.00000 0.00000 0.00050 0.00050 -1.07162 D23 2.97947 0.00000 0.00000 0.00047 0.00047 2.97995 D24 0.87092 0.00000 0.00000 0.00041 0.00041 0.87133 D25 2.97310 0.00000 0.00000 0.00002 0.00002 2.97312 D26 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D28 -2.97302 0.00000 0.00000 -0.00010 -0.00010 -2.97312 D29 2.94888 0.00000 0.00000 0.00017 0.00017 2.94904 D30 -0.59979 0.00000 0.00000 0.00012 0.00012 -0.59968 D31 1.19656 0.00000 0.00000 -0.00014 -0.00014 1.19642 D32 -0.02356 0.00000 0.00000 0.00014 0.00014 -0.02342 D33 2.71096 0.00000 0.00000 0.00009 0.00009 2.71104 D34 -1.77588 0.00000 0.00000 -0.00016 -0.00016 -1.77605 D35 2.73760 0.00000 0.00000 -0.00030 -0.00030 2.73730 D36 -1.53240 0.00000 0.00000 -0.00035 -0.00035 -1.53274 D37 0.57413 0.00000 0.00000 -0.00028 -0.00028 0.57385 D38 -0.79287 0.00000 0.00000 -0.00037 -0.00037 -0.79324 D39 1.22032 -0.00001 0.00000 -0.00041 -0.00041 1.21990 D40 -2.95634 -0.00001 0.00000 -0.00035 -0.00035 -2.95669 D41 1.01185 0.00000 0.00000 -0.00020 -0.00020 1.01165 D42 3.02504 0.00000 0.00000 -0.00025 -0.00025 3.02479 D43 -1.15162 0.00000 0.00000 -0.00018 -0.00018 -1.15180 D44 1.19495 0.00000 0.00000 0.00051 0.00051 1.19547 D45 -1.03665 0.00000 0.00000 0.00049 0.00049 -1.03615 D46 -2.97949 0.00000 0.00000 0.00038 0.00038 -2.97911 D47 -0.92112 0.00000 0.00000 0.00054 0.00054 -0.92058 D48 3.13047 0.00000 0.00000 0.00052 0.00052 3.13099 D49 1.18763 0.00000 0.00000 0.00041 0.00041 1.18803 D50 -2.98047 0.00000 0.00000 0.00052 0.00052 -2.97995 D51 1.07112 0.00000 0.00000 0.00050 0.00050 1.07162 D52 -0.87173 0.00000 0.00000 0.00039 0.00039 -0.87134 D53 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D54 2.16522 0.00000 0.00000 0.00031 0.00031 2.16554 D55 -2.08871 0.00000 0.00000 0.00033 0.00033 -2.08838 D56 -2.16587 0.00000 0.00000 0.00033 0.00033 -2.16554 D57 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D58 2.02891 0.00000 0.00000 0.00035 0.00035 2.02927 D59 2.08801 0.00000 0.00000 0.00037 0.00037 2.08838 D60 -2.02964 0.00000 0.00000 0.00037 0.00037 -2.02927 D61 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D62 0.00055 0.00000 0.00000 -0.00054 -0.00054 0.00000 D63 1.79255 0.00000 0.00000 -0.00040 -0.00040 1.79216 D64 -1.85276 -0.00001 0.00000 -0.00030 -0.00030 -1.85306 D65 -1.79169 0.00000 0.00000 -0.00046 -0.00046 -1.79216 D66 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D67 2.63819 -0.00001 0.00000 -0.00022 -0.00022 2.63797 D68 1.85330 0.00000 0.00000 -0.00024 -0.00024 1.85306 D69 -2.63788 0.00000 0.00000 -0.00009 -0.00009 -2.63797 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.20516 0.00000 0.00000 -0.00011 -0.00011 -1.20527 D72 1.93924 0.00000 0.00000 0.00001 0.00001 1.93924 D73 0.45717 0.00000 0.00000 -0.00009 -0.00009 0.45709 D74 -2.68162 0.00000 0.00000 0.00003 0.00003 -2.68159 D75 3.12898 0.00000 0.00000 -0.00023 -0.00023 3.12875 D76 -0.00981 0.00000 0.00000 -0.00012 -0.00012 -0.00992 D77 1.20505 0.00000 0.00000 0.00022 0.00022 1.20527 D78 -1.93947 0.00000 0.00000 0.00023 0.00023 -1.93924 D79 -3.12886 0.00000 0.00000 0.00011 0.00011 -3.12875 D80 0.00981 0.00000 0.00000 0.00011 0.00011 0.00992 D81 -0.45726 0.00000 0.00000 0.00017 0.00017 -0.45709 D82 2.68141 0.00000 0.00000 0.00018 0.00018 2.68159 D83 0.01594 0.00000 0.00000 0.00019 0.00019 0.01613 D84 -3.12344 0.00000 0.00000 0.00028 0.00028 -3.12316 D85 -0.01594 0.00000 0.00000 -0.00019 -0.00019 -0.01613 D86 3.12334 0.00000 0.00000 -0.00018 -0.00018 3.12316 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001348 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-2.825309D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1022 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4897 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1705 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3968 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0995 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3944 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1023 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4897 -DE/DX = 0.0 ! ! R11 R(7,15) 2.1702 -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) 1.124 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1262 -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) 1.2205 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.4841 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.8571 -DE/DX = 0.0 ! ! A3 A(2,1,17) 97.5538 -DE/DX = 0.0 ! ! A4 A(3,1,12) 119.6968 -DE/DX = 0.0 ! ! A5 A(3,1,17) 92.7394 -DE/DX = 0.0 ! ! A6 A(12,1,17) 99.7854 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.7667 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.1168 -DE/DX = 0.0 ! ! A9 A(4,3,5) 120.3948 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.3949 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.1143 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7696 -DE/DX = 0.0 ! ! A13 A(5,7,8) 120.4859 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.6928 -DE/DX = 0.0 ! ! A15 A(5,7,15) 92.7327 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.8567 -DE/DX = 0.0 ! ! A17 A(8,7,15) 97.5394 -DE/DX = 0.0 ! ! A18 A(9,7,15) 99.8135 -DE/DX = 0.0 ! ! A19 A(7,9,10) 110.2468 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.3134 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.5178 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2882 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0257 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1539 -DE/DX = 0.0 ! ! A25 A(1,12,9) 113.5171 -DE/DX = 0.0 ! ! A26 A(1,12,13) 110.245 -DE/DX = 0.0 ! ! A27 A(1,12,14) 107.3165 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.0273 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1554 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2844 -DE/DX = 0.0 ! ! A31 A(7,15,16) 89.6287 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.4379 -DE/DX = 0.0 ! ! A33 A(7,15,19) 99.5739 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.978 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.4178 -DE/DX = 0.0 ! ! A36 A(17,15,19) 106.9864 -DE/DX = 0.0 ! ! A37 A(1,17,15) 107.4406 -DE/DX = 0.0 ! ! A38 A(1,17,18) 89.6158 -DE/DX = 0.0 ! ! A39 A(1,17,20) 99.6009 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.9817 -DE/DX = 0.0 ! ! A41 A(15,17,20) 106.9862 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.407 -DE/DX = 0.0 ! ! A43 A(15,19,21) 134.8488 -DE/DX = 0.0 ! ! A44 A(15,19,23) 109.0508 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.1003 -DE/DX = 0.0 ! ! A46 A(17,20,22) 134.8505 -DE/DX = 0.0 ! ! A47 A(17,20,23) 109.0513 -DE/DX = 0.0 ! ! A48 A(22,20,23) 116.0981 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9168 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 1.3437 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -168.9609 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -155.3399 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 34.3555 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 101.765 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -68.5396 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) 169.408 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 45.4503 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -69.8935 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -32.8665 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -156.8242 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) 87.832 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 66.0034 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -57.9543 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -173.2981 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) -179.4176 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) 52.7216 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) -68.0894 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) 59.3392 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) -68.5216 -DE/DX = 0.0 ! ! D21 D(3,1,17,20) 170.6675 -DE/DX = 0.0 ! ! D22 D(12,1,17,15) -61.428 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 170.7112 -DE/DX = 0.0 ! ! D24 D(12,1,17,20) 49.9003 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 170.3462 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0005 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0042 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -170.3416 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 168.9582 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -34.3657 -DE/DX = 0.0 ! ! D31 D(3,5,7,15) 68.5576 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -1.3498 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 155.3263 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) -101.7505 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 156.8527 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -87.7998 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 32.8951 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -45.4284 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 69.9191 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -169.3859 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) 57.9746 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) 173.3221 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) -65.983 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) 68.4658 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) -59.3955 -DE/DX = 0.0 ! ! D46 D(5,7,15,19) -170.7123 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) -52.776 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) 179.3627 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) 68.0459 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) -170.7682 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) 61.3706 -DE/DX = 0.0 ! ! D52 D(9,7,15,19) -49.9462 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) -0.0177 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 124.0582 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -119.6741 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -124.0953 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0194 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.2482 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 119.6343 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.2898 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0222 -DE/DX = 0.0 ! ! D62 D(7,15,17,1) 0.0312 -DE/DX = 0.0 ! ! D63 D(7,15,17,18) 102.7058 -DE/DX = 0.0 ! ! D64 D(7,15,17,20) -106.1551 -DE/DX = 0.0 ! ! D65 D(16,15,17,1) -102.6564 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0181 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 151.1573 -DE/DX = 0.0 ! ! D68 D(19,15,17,1) 106.1862 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -151.1393 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0001 -DE/DX = 0.0 ! ! D71 D(7,15,19,21) -69.0506 -DE/DX = 0.0 ! ! D72 D(7,15,19,23) 111.1101 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) 26.1941 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) -153.6452 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) 179.2775 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) -0.5618 -DE/DX = 0.0 ! ! D77 D(1,17,20,22) 69.0442 -DE/DX = 0.0 ! ! D78 D(1,17,20,23) -111.1235 -DE/DX = 0.0 ! ! D79 D(15,17,20,22) -179.2703 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) 0.562 -DE/DX = 0.0 ! ! D81 D(18,17,20,22) -26.1991 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) 153.6332 -DE/DX = 0.0 ! ! D83 D(15,19,23,20) 0.9134 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) -178.9598 -DE/DX = 0.0 ! ! D85 D(17,20,23,19) -0.9134 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) 178.9542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371137 -1.355402 0.133817 2 1 0 -1.212642 -2.441236 0.029934 3 6 0 -2.306914 -0.697646 -0.663640 4 1 0 -2.915538 -1.253460 -1.391326 5 6 0 -2.306356 0.699121 -0.663187 6 1 0 -2.914587 1.255893 -1.390466 7 6 0 -1.370014 1.355568 0.134717 8 1 0 -1.210560 2.441338 0.031560 9 6 0 -0.965523 0.760537 1.439164 10 1 0 0.045316 1.145071 1.745354 11 1 0 -1.692533 1.129946 2.215853 12 6 0 -0.965922 -0.761544 1.438607 13 1 0 0.044811 -1.146861 1.744170 14 1 0 -1.692819 -1.131169 2.215300 15 6 0 0.292095 0.705114 -1.099816 16 1 0 -0.066245 1.347047 -1.908044 17 6 0 0.291956 -0.704979 -1.099883 18 1 0 -0.066238 -1.346821 -1.908247 19 6 0 1.425166 1.139733 -0.238419 20 6 0 1.424929 -1.139892 -0.238540 21 8 0 1.885983 2.218648 0.098177 22 8 0 1.885628 -2.218910 0.097888 23 8 0 2.077307 -0.000163 0.273810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102247 0.000000 3 C 1.394367 2.172230 0.000000 4 H 2.172931 2.516078 1.099490 0.000000 5 C 2.393933 3.396832 1.396767 2.171143 0.000000 6 H 3.394781 4.310791 2.171142 2.509353 1.099488 7 C 2.710970 3.801508 2.393918 3.394772 1.394385 8 H 3.801510 4.882575 3.396839 4.310810 2.172271 9 C 2.519058 3.506900 2.889189 3.983769 2.494290 10 H 3.294807 4.169739 3.838208 4.935420 3.395630 11 H 3.258086 4.214484 3.465406 4.493118 2.975107 12 C 1.489746 2.206036 2.494351 3.471528 2.889263 13 H 2.154445 2.489016 3.395579 4.313510 3.838099 14 H 2.118096 2.592811 2.975458 3.810216 3.465844 15 C 2.921287 3.666072 2.985437 3.769602 2.634887 16 H 3.629762 4.406935 3.278705 3.892057 2.643402 17 C 2.170471 2.560252 2.635239 3.267076 2.985536 18 H 2.423399 2.503704 2.644070 2.897315 3.279357 19 C 3.766108 4.455714 4.181530 5.089035 3.781378 20 C 2.828971 2.953363 3.781923 4.492379 4.181481 21 O 4.835694 5.596486 5.163867 6.109726 4.523753 22 O 3.369489 3.106980 4.524553 5.118696 5.163997 23 O 3.707835 4.103910 4.537256 5.410354 4.536900 6 7 8 9 10 6 H 0.000000 7 C 2.172976 0.000000 8 H 2.516177 1.102254 0.000000 9 C 3.471460 1.489717 2.206011 0.000000 10 H 4.313545 2.154442 2.488900 1.124017 0.000000 11 H 3.809831 2.118030 2.592910 1.126167 1.800477 12 C 3.983843 2.519044 3.506862 1.522081 2.179880 13 H 4.935302 3.294574 4.169432 2.179902 2.291932 14 H 4.493588 3.258357 4.214748 2.170230 2.902280 15 C 3.266595 2.170200 2.559777 2.833919 2.889542 16 H 2.896420 2.423378 2.503796 3.515181 3.660677 17 C 3.769798 2.920999 3.665655 3.189945 3.402777 18 H 3.892982 3.629937 4.407093 4.056456 4.423886 19 C 4.491566 2.828223 2.951968 2.945075 2.416479 20 C 5.089019 3.765415 4.454657 3.484334 3.325691 21 O 5.117463 3.368643 3.105255 3.472092 2.693291 22 O 6.109952 4.835024 5.595417 4.336495 4.173399 23 O 5.409852 3.706936 4.102399 3.345972 2.757896 11 12 13 14 15 11 H 0.000000 12 C 2.170210 0.000000 13 H 2.902533 1.124019 0.000000 14 H 2.261115 1.126168 1.800435 0.000000 15 C 3.887530 3.190186 3.402825 4.278062 0.000000 16 H 4.438296 4.056556 4.423865 5.078313 1.092574 17 C 4.277762 2.833618 2.888768 3.887339 1.410093 18 H 5.078131 3.514742 3.659572 4.438008 2.234368 19 C 3.967820 3.484906 3.326342 4.571604 1.488203 20 C 4.571081 2.944849 2.415763 3.967589 2.330055 21 O 4.298325 4.337241 4.174429 5.339598 2.503288 22 O 5.338900 3.471711 2.692237 4.297894 3.538892 23 O 4.388664 3.346296 2.758245 4.388896 2.360349 16 17 18 19 20 16 H 0.000000 17 C 2.234333 0.000000 18 H 2.693868 1.092573 0.000000 19 C 2.248318 2.330075 3.345977 0.000000 20 C 3.345999 1.488183 2.248182 2.279625 0.000000 21 O 2.931860 3.538907 4.533153 1.220535 3.406720 22 O 4.533169 2.503284 2.931706 3.406701 1.220536 23 O 3.342196 2.360355 3.342102 1.409620 1.409639 21 22 23 21 O 0.000000 22 O 4.437558 0.000000 23 O 2.233959 2.233949 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371137 1.355402 0.133817 2 1 0 1.212642 2.441236 0.029934 3 6 0 2.306914 0.697646 -0.663640 4 1 0 2.915538 1.253460 -1.391326 5 6 0 2.306356 -0.699121 -0.663187 6 1 0 2.914587 -1.255893 -1.390466 7 6 0 1.370014 -1.355568 0.134717 8 1 0 1.210560 -2.441338 0.031560 9 6 0 0.965523 -0.760537 1.439164 10 1 0 -0.045316 -1.145071 1.745354 11 1 0 1.692533 -1.129946 2.215853 12 6 0 0.965922 0.761544 1.438607 13 1 0 -0.044811 1.146861 1.744170 14 1 0 1.692819 1.131169 2.215300 15 6 0 -0.292095 -0.705114 -1.099816 16 1 0 0.066245 -1.347047 -1.908044 17 6 0 -0.291956 0.704979 -1.099883 18 1 0 0.066238 1.346821 -1.908247 19 6 0 -1.425166 -1.139733 -0.238419 20 6 0 -1.424929 1.139892 -0.238540 21 8 0 -1.885983 -2.218648 0.098177 22 8 0 -1.885628 2.218910 0.097888 23 8 0 -2.077307 0.000163 0.273810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201013 0.8809059 0.6754404 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RAM1|ZDO|C10H10O3|HW2413|03-Dec-201 5|0||# opt=(calcfc,ts) freq ram1 geom=connectivity pop=full gfprint||T itle Card Required||0,1|C,-1.371137,-1.355402,0.133817|H,-1.212642,-2. 441236,0.029934|C,-2.306914,-0.697646,-0.66364|H,-2.915538,-1.25346,-1 .391326|C,-2.306356,0.699121,-0.663187|H,-2.914587,1.255893,-1.390466| C,-1.370014,1.355568,0.134717|H,-1.21056,2.441338,0.03156|C,-0.965523, 0.760537,1.439164|H,0.045316,1.145071,1.745354|H,-1.692533,1.129946,2. 215853|C,-0.965922,-0.761544,1.438607|H,0.044811,-1.146861,1.74417|H,- 1.692819,-1.131169,2.2153|C,0.292095,0.705114,-1.099816|H,-0.066245,1. 347047,-1.908044|C,0.291956,-0.704979,-1.099883|H,-0.066238,-1.346821, -1.908247|C,1.425166,1.139733,-0.238419|C,1.424929,-1.139892,-0.23854| O,1.885983,2.218648,0.098177|O,1.885628,-2.21891,0.097888|O,2.077307,- 0.000163,0.27381||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMS D=3.546e-009|RMSF=9.604e-006|Dipole=-2.0740394,0.0002541,-0.699854|Pol ar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C10H10O3)]||@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 03 13:45:53 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS EXO AM1 IRC.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.371137,-1.355402,0.133817 H,0,-1.212642,-2.441236,0.029934 C,0,-2.306914,-0.697646,-0.66364 H,0,-2.915538,-1.25346,-1.391326 C,0,-2.306356,0.699121,-0.663187 H,0,-2.914587,1.255893,-1.390466 C,0,-1.370014,1.355568,0.134717 H,0,-1.21056,2.441338,0.03156 C,0,-0.965523,0.760537,1.439164 H,0,0.045316,1.145071,1.745354 H,0,-1.692533,1.129946,2.215853 C,0,-0.965922,-0.761544,1.438607 H,0,0.044811,-1.146861,1.74417 H,0,-1.692819,-1.131169,2.2153 C,0,0.292095,0.705114,-1.099816 H,0,-0.066245,1.347047,-1.908044 C,0,0.291956,-0.704979,-1.099883 H,0,-0.066238,-1.346821,-1.908247 C,0,1.425166,1.139733,-0.238419 C,0,1.424929,-1.139892,-0.23854 O,0,1.885983,2.218648,0.098177 O,0,1.885628,-2.21891,0.097888 O,0,2.077307,-0.000163,0.27381 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1022 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4897 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1705 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3968 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0995 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3944 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.4897 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.1702 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) 1.124 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1262 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) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.4841 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 115.8571 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 97.5538 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 119.6968 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 92.7394 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 99.7854 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.7667 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.1168 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.3948 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.3949 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.1143 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.7696 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.4859 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 119.6928 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 92.7327 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.8567 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 97.5394 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 99.8135 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 110.2468 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.3134 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.5178 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2882 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0257 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1539 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 113.5171 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 110.245 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 107.3165 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.0273 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.1554 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2844 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 89.6287 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.4379 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 99.5739 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.978 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 120.4178 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 106.9864 calculate D2E/DX2 analytically ! ! A37 A(1,17,15) 107.4406 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 89.6158 calculate D2E/DX2 analytically ! ! A39 A(1,17,20) 99.6009 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 125.9817 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 106.9862 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 120.407 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 134.8488 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 109.0508 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 116.1003 calculate D2E/DX2 analytically ! ! A46 A(17,20,22) 134.8505 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 109.0513 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 116.0981 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 107.9168 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 1.3437 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -168.9609 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -155.3399 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 34.3555 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 101.765 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -68.5396 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) 169.408 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 45.4503 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -69.8935 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) -32.8665 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -156.8242 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) 87.832 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 66.0034 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -57.9543 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -173.2981 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) -179.4176 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) 52.7216 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) -68.0894 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) 59.3392 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) -68.5216 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,20) 170.6675 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,15) -61.428 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) 170.7112 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,20) 49.9003 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 170.3462 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0005 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0042 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) -170.3416 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 168.9582 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -34.3657 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,15) 68.5576 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -1.3498 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 155.3263 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) -101.7505 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 156.8527 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -87.7998 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 32.8951 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -45.4284 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 69.9191 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -169.3859 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) 57.9746 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) 173.3221 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) -65.983 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) 68.4658 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) -59.3955 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,19) -170.7123 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) -52.776 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) 179.3627 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) 68.0459 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) -170.7682 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) 61.3706 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,19) -49.9462 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) -0.0177 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 124.0582 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -119.6741 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -124.0953 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0194 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.2482 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 119.6343 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.2898 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0222 calculate D2E/DX2 analytically ! ! D62 D(7,15,17,1) 0.0312 calculate D2E/DX2 analytically ! ! D63 D(7,15,17,18) 102.7058 calculate D2E/DX2 analytically ! ! D64 D(7,15,17,20) -106.1551 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,1) -102.6564 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0181 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 151.1573 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,1) 106.1862 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -151.1393 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0001 calculate D2E/DX2 analytically ! ! D71 D(7,15,19,21) -69.0506 calculate D2E/DX2 analytically ! ! D72 D(7,15,19,23) 111.1101 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) 26.1941 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) -153.6452 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) 179.2775 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) -0.5618 calculate D2E/DX2 analytically ! ! D77 D(1,17,20,22) 69.0442 calculate D2E/DX2 analytically ! ! D78 D(1,17,20,23) -111.1235 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,22) -179.2703 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) 0.562 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,22) -26.1991 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) 153.6332 calculate D2E/DX2 analytically ! ! D83 D(15,19,23,20) 0.9134 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) -178.9598 calculate D2E/DX2 analytically ! ! D85 D(17,20,23,19) -0.9134 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) 178.9542 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371137 -1.355402 0.133817 2 1 0 -1.212642 -2.441236 0.029934 3 6 0 -2.306914 -0.697646 -0.663640 4 1 0 -2.915538 -1.253460 -1.391326 5 6 0 -2.306356 0.699121 -0.663187 6 1 0 -2.914587 1.255893 -1.390466 7 6 0 -1.370014 1.355568 0.134717 8 1 0 -1.210560 2.441338 0.031560 9 6 0 -0.965523 0.760537 1.439164 10 1 0 0.045316 1.145071 1.745354 11 1 0 -1.692533 1.129946 2.215853 12 6 0 -0.965922 -0.761544 1.438607 13 1 0 0.044811 -1.146861 1.744170 14 1 0 -1.692819 -1.131169 2.215300 15 6 0 0.292095 0.705114 -1.099816 16 1 0 -0.066245 1.347047 -1.908044 17 6 0 0.291956 -0.704979 -1.099883 18 1 0 -0.066238 -1.346821 -1.908247 19 6 0 1.425166 1.139733 -0.238419 20 6 0 1.424929 -1.139892 -0.238540 21 8 0 1.885983 2.218648 0.098177 22 8 0 1.885628 -2.218910 0.097888 23 8 0 2.077307 -0.000163 0.273810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102247 0.000000 3 C 1.394367 2.172230 0.000000 4 H 2.172931 2.516078 1.099490 0.000000 5 C 2.393933 3.396832 1.396767 2.171143 0.000000 6 H 3.394781 4.310791 2.171142 2.509353 1.099488 7 C 2.710970 3.801508 2.393918 3.394772 1.394385 8 H 3.801510 4.882575 3.396839 4.310810 2.172271 9 C 2.519058 3.506900 2.889189 3.983769 2.494290 10 H 3.294807 4.169739 3.838208 4.935420 3.395630 11 H 3.258086 4.214484 3.465406 4.493118 2.975107 12 C 1.489746 2.206036 2.494351 3.471528 2.889263 13 H 2.154445 2.489016 3.395579 4.313510 3.838099 14 H 2.118096 2.592811 2.975458 3.810216 3.465844 15 C 2.921287 3.666072 2.985437 3.769602 2.634887 16 H 3.629762 4.406935 3.278705 3.892057 2.643402 17 C 2.170471 2.560252 2.635239 3.267076 2.985536 18 H 2.423399 2.503704 2.644070 2.897315 3.279357 19 C 3.766108 4.455714 4.181530 5.089035 3.781378 20 C 2.828971 2.953363 3.781923 4.492379 4.181481 21 O 4.835694 5.596486 5.163867 6.109726 4.523753 22 O 3.369489 3.106980 4.524553 5.118696 5.163997 23 O 3.707835 4.103910 4.537256 5.410354 4.536900 6 7 8 9 10 6 H 0.000000 7 C 2.172976 0.000000 8 H 2.516177 1.102254 0.000000 9 C 3.471460 1.489717 2.206011 0.000000 10 H 4.313545 2.154442 2.488900 1.124017 0.000000 11 H 3.809831 2.118030 2.592910 1.126167 1.800477 12 C 3.983843 2.519044 3.506862 1.522081 2.179880 13 H 4.935302 3.294574 4.169432 2.179902 2.291932 14 H 4.493588 3.258357 4.214748 2.170230 2.902280 15 C 3.266595 2.170200 2.559777 2.833919 2.889542 16 H 2.896420 2.423378 2.503796 3.515181 3.660677 17 C 3.769798 2.920999 3.665655 3.189945 3.402777 18 H 3.892982 3.629937 4.407093 4.056456 4.423886 19 C 4.491566 2.828223 2.951968 2.945075 2.416479 20 C 5.089019 3.765415 4.454657 3.484334 3.325691 21 O 5.117463 3.368643 3.105255 3.472092 2.693291 22 O 6.109952 4.835024 5.595417 4.336495 4.173399 23 O 5.409852 3.706936 4.102399 3.345972 2.757896 11 12 13 14 15 11 H 0.000000 12 C 2.170210 0.000000 13 H 2.902533 1.124019 0.000000 14 H 2.261115 1.126168 1.800435 0.000000 15 C 3.887530 3.190186 3.402825 4.278062 0.000000 16 H 4.438296 4.056556 4.423865 5.078313 1.092574 17 C 4.277762 2.833618 2.888768 3.887339 1.410093 18 H 5.078131 3.514742 3.659572 4.438008 2.234368 19 C 3.967820 3.484906 3.326342 4.571604 1.488203 20 C 4.571081 2.944849 2.415763 3.967589 2.330055 21 O 4.298325 4.337241 4.174429 5.339598 2.503288 22 O 5.338900 3.471711 2.692237 4.297894 3.538892 23 O 4.388664 3.346296 2.758245 4.388896 2.360349 16 17 18 19 20 16 H 0.000000 17 C 2.234333 0.000000 18 H 2.693868 1.092573 0.000000 19 C 2.248318 2.330075 3.345977 0.000000 20 C 3.345999 1.488183 2.248182 2.279625 0.000000 21 O 2.931860 3.538907 4.533153 1.220535 3.406720 22 O 4.533169 2.503284 2.931706 3.406701 1.220536 23 O 3.342196 2.360355 3.342102 1.409620 1.409639 21 22 23 21 O 0.000000 22 O 4.437558 0.000000 23 O 2.233959 2.233949 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371137 1.355402 0.133817 2 1 0 1.212642 2.441236 0.029934 3 6 0 2.306914 0.697646 -0.663640 4 1 0 2.915538 1.253460 -1.391326 5 6 0 2.306356 -0.699121 -0.663187 6 1 0 2.914587 -1.255893 -1.390466 7 6 0 1.370014 -1.355568 0.134717 8 1 0 1.210560 -2.441338 0.031560 9 6 0 0.965523 -0.760537 1.439164 10 1 0 -0.045316 -1.145071 1.745354 11 1 0 1.692533 -1.129946 2.215853 12 6 0 0.965922 0.761544 1.438607 13 1 0 -0.044811 1.146861 1.744170 14 1 0 1.692819 1.131169 2.215300 15 6 0 -0.292095 -0.705114 -1.099816 16 1 0 0.066245 -1.347047 -1.908044 17 6 0 -0.291956 0.704979 -1.099883 18 1 0 0.066238 1.346821 -1.908247 19 6 0 -1.425166 -1.139733 -0.238419 20 6 0 -1.424929 1.139892 -0.238540 21 8 0 -1.885983 -2.218648 0.098177 22 8 0 -1.885628 2.218910 0.097888 23 8 0 -2.077307 0.000163 0.273810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201013 0.8809059 0.6754404 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.591073274179 2.561338665276 0.252877321097 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.291561190551 4.613267559781 0.056566901234 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 4.359435489406 1.318359911474 -1.254098011656 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 5.509568197919 2.368696118777 -2.629225262391 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 4.358380945294 -1.321147189948 -1.253241965718 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 5.507770930160 -2.373293821906 -2.627600097917 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 2.588950962421 -2.561652189131 0.254578074616 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.287626511827 -4.613460123652 0.059639595926 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 1.824573781976 -1.437206536276 2.719625659480 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -0.085635113643 -2.163870429386 3.298240904109 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 3.198423557500 -2.135288417341 4.187355159905 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 1.825327866534 1.439109705770 2.718573082024 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -0.084680675714 2.167253365783 3.296003468367 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.198964143708 2.137599687603 4.186310141354 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -0.551979814759 -1.332472175548 -2.078351197394 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 0.125184612344 -2.545549760946 -3.605680770323 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -0.551717065163 1.332217416343 -2.078477809044 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 0.125171532630 2.545122997199 -3.606064384728 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 -2.693173717811 -2.153782995291 -0.450546775704 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 -2.692725727163 2.154083940375 -0.450775432566 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O21 Shell 21 SP 6 bf 51 - 54 -3.563991704612 -4.192636840573 0.185527481721 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O22 Shell 22 SP 6 bf 55 - 58 -3.563320607429 4.193132478203 0.184981350868 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 59 - 62 -3.925541545055 0.000308300598 0.517425751618 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 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 470.5648712995 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS EXO AM1 IRC.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) = -0.504198231212E-01 A.U. after 2 cycles NFock= 1 Conv=0.30D-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=1.49D-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=8.76D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 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 -- -1.55557 -1.45668 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59051 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55557 -1.45668 -1.44457 -1.36912 -1.23239 1 1 C 1S 0.15884 0.32829 -0.02940 0.04129 -0.06121 2 1PX -0.00920 0.03548 0.00916 0.00892 -0.03841 3 1PY -0.04356 -0.09160 -0.00104 -0.00709 0.01828 4 1PZ -0.00187 0.00638 0.00085 0.00640 -0.06215 5 2 H 1S 0.04654 0.08599 -0.01501 0.01391 -0.00854 6 3 C 1S 0.13698 0.34562 -0.00929 0.04425 -0.05563 7 1PX -0.03833 -0.06831 0.00477 -0.00450 -0.01087 8 1PY -0.02055 -0.05532 -0.00571 -0.00645 0.01002 9 1PZ 0.02402 0.05970 -0.00220 0.00924 -0.03140 10 4 H 1S 0.03400 0.08966 -0.00314 0.01202 -0.01245 11 5 C 1S 0.13700 0.34563 0.00923 0.04425 -0.05549 12 1PX -0.03832 -0.06827 -0.00477 -0.00449 -0.01092 13 1PY 0.02058 0.05541 -0.00571 0.00646 -0.01011 14 1PZ 0.02401 0.05967 0.00219 0.00923 -0.03137 15 6 H 1S 0.03401 0.08966 0.00313 0.01202 -0.01240 16 7 C 1S 0.15889 0.32831 0.02935 0.04128 -0.06096 17 1PX -0.00918 0.03556 -0.00918 0.00893 -0.03843 18 1PY 0.04356 0.09158 -0.00107 0.00708 -0.01829 19 1PZ -0.00191 0.00633 -0.00086 0.00639 -0.06217 20 8 H 1S 0.04657 0.08599 0.01502 0.01392 -0.00844 21 9 C 1S 0.14555 0.29657 0.01733 0.04392 -0.18408 22 1PX -0.00084 0.03296 -0.00404 0.00629 -0.02035 23 1PY 0.01973 0.04299 -0.00902 0.00424 -0.03336 24 1PZ -0.03936 -0.07028 -0.00614 -0.00608 -0.00338 25 10 H 1S 0.05889 0.07905 0.01735 0.01415 -0.05511 26 11 H 1S 0.04082 0.09350 0.00487 0.01565 -0.07086 27 12 C 1S 0.14554 0.29655 -0.01743 0.04393 -0.18416 28 1PX -0.00085 0.03294 0.00404 0.00629 -0.02035 29 1PY -0.01976 -0.04307 -0.00900 -0.00424 0.03333 30 1PZ -0.03933 -0.07023 0.00615 -0.00608 -0.00337 31 13 H 1S 0.05890 0.07905 -0.01740 0.01417 -0.05513 32 14 H 1S 0.04081 0.09349 -0.00490 0.01565 -0.07089 33 15 C 1S 0.27313 0.05625 0.06788 -0.09399 0.48720 34 1PX -0.05308 0.06865 -0.03169 0.02323 -0.03962 35 1PY 0.05241 0.01354 -0.04504 -0.05797 0.11729 36 1PZ 0.06039 0.00236 0.02502 -0.00878 -0.00356 37 16 H 1S 0.07163 0.03082 0.02592 -0.01434 0.15380 38 17 C 1S 0.27311 0.05621 -0.06790 -0.09398 0.48714 39 1PX -0.05309 0.06864 0.03167 0.02324 -0.03967 40 1PY -0.05240 -0.01357 -0.04504 0.05796 -0.11731 41 1PZ 0.06038 0.00235 -0.02502 -0.00878 -0.00357 42 18 H 1S 0.07163 0.03079 -0.02593 -0.01434 0.15377 43 19 C 1S 0.37144 -0.16133 0.33440 0.05818 0.08511 44 1PX -0.02020 0.07448 -0.07370 -0.03924 0.16342 45 1PY 0.06833 0.00101 -0.17587 -0.29554 -0.00666 46 1PZ 0.02465 -0.03761 0.05567 0.02956 -0.13811 47 20 C 1S 0.37142 -0.16140 -0.33437 0.05819 0.08511 48 1PX -0.02022 0.07449 0.07366 -0.03920 0.16339 49 1PY -0.06833 -0.00107 -0.17588 0.29554 0.00662 50 1PZ 0.02465 -0.03761 -0.05563 0.02953 -0.13810 51 21 O 1S 0.22132 -0.18458 0.54545 0.50953 -0.06030 52 1PX 0.03587 -0.01474 0.06994 0.05916 0.02654 53 1PY 0.09493 -0.06418 0.15914 0.09966 -0.01852 54 1PZ -0.02353 0.01543 -0.05012 -0.04229 -0.02491 55 22 O 1S 0.22131 -0.18468 -0.54541 0.50954 -0.06026 56 1PX 0.03586 -0.01475 -0.06991 0.05916 0.02654 57 1PY -0.09493 0.06421 0.15915 -0.09968 0.01851 58 1PZ -0.02352 0.01543 0.05009 -0.04227 -0.02491 59 23 O 1S 0.48280 -0.29359 0.00001 -0.46087 -0.46406 60 1PX 0.11876 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1.22227 12 1PX 0.96444 13 1PY 0.94534 14 1PZ 1.01687 15 6 H 1S 0.85992 16 7 C 1S 1.24747 17 1PX 0.90301 18 1PY 0.99784 19 1PZ 0.93243 20 8 H 1S 0.86187 21 9 C 1S 1.21364 22 1PX 1.03865 23 1PY 0.94816 24 1PZ 0.95108 25 10 H 1S 0.89250 26 11 H 1S 0.89709 27 12 C 1S 1.21365 28 1PX 1.03862 29 1PY 0.94821 30 1PZ 0.95105 31 13 H 1S 0.89250 32 14 H 1S 0.89710 33 15 C 1S 1.24873 34 1PX 0.97885 35 1PY 0.95410 36 1PZ 1.02344 37 16 H 1S 0.82938 38 17 C 1S 1.24874 39 1PX 0.97894 40 1PY 0.95407 41 1PZ 1.02352 42 18 H 1S 0.82938 43 19 C 1S 1.23800 44 1PX 0.81535 45 1PY 0.83821 46 1PZ 0.78574 47 20 C 1S 1.23800 48 1PX 0.81535 49 1PY 0.83822 50 1PZ 0.78572 51 21 O 1S 1.91063 52 1PX 1.58635 53 1PY 1.25766 54 1PZ 1.50862 55 22 O 1S 1.91063 56 1PX 1.58643 57 1PY 1.25755 58 1PZ 1.50865 59 23 O 1S 1.88356 60 1PX 1.53762 61 1PY 1.19062 62 1PZ 1.65273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080674 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861890 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149007 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859924 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148925 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859919 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 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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 0.892505 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897101 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205126 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829377 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205266 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829379 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 3.677296 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677295 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263265 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263260 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264528 Mulliken charges: 1 1 C -0.080674 2 H 0.138110 3 C -0.149007 4 H 0.140076 5 C -0.148925 6 H 0.140081 7 C -0.080753 8 H 0.138125 9 C -0.151521 10 H 0.107503 11 H 0.102905 12 C -0.151522 13 H 0.107495 14 H 0.102899 15 C -0.205126 16 H 0.170623 17 C -0.205266 18 H 0.170621 19 C 0.322704 20 C 0.322705 21 O -0.263265 22 O -0.263260 23 O -0.264528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057436 3 C -0.008930 5 C -0.008844 7 C 0.057372 9 C 0.058887 12 C 0.058872 15 C -0.034504 17 C -0.034644 19 C 0.322704 20 C 0.322705 21 O -0.263265 22 O -0.263260 23 O -0.264528 APT charges: 1 1 C -0.119255 2 H 0.098351 3 C -0.157241 4 H 0.140649 5 C -0.156910 6 H 0.140660 7 C -0.119616 8 H 0.098391 9 C -0.063187 10 H 0.057120 11 H 0.058144 12 C -0.063189 13 H 0.057114 14 H 0.058149 15 C -0.135906 16 H 0.094452 17 C -0.136286 18 H 0.094457 19 C 1.154930 20 C 1.155033 21 O -0.718135 22 O -0.718151 23 O -0.819592 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020904 3 C -0.016592 5 C -0.016250 7 C -0.021225 9 C 0.052077 12 C 0.052074 15 C -0.041454 17 C -0.041828 19 C 1.154930 20 C 1.155033 21 O -0.718135 22 O -0.718151 23 O -0.819592 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2717 Y= -0.0006 Z= -1.7789 Tot= 5.5637 N-N= 4.705648712995D+02 E-N=-8.432808841453D+02 KE=-4.715062118070D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.555573 -1.376145 2 O -1.456677 -1.327811 3 O -1.444574 -1.217901 4 O -1.369118 -1.145831 5 O -1.232389 -1.113429 6 O -1.190126 -1.112241 7 O -1.181094 -1.101761 8 O -0.971644 -0.881517 9 O -0.892352 -0.842380 10 O -0.869470 -0.816809 11 O -0.832273 -0.754369 12 O -0.810293 -0.749305 13 O -0.679680 -0.639171 14 O -0.664247 -0.629678 15 O -0.654389 -0.615140 16 O -0.646805 -0.643073 17 O -0.632041 -0.595793 18 O -0.590509 -0.525215 19 O -0.583283 -0.553969 20 O -0.570266 -0.509093 21 O -0.555325 -0.523299 22 O -0.548272 -0.514530 23 O -0.542764 -0.508644 24 O -0.529831 -0.514933 25 O -0.523252 -0.511967 26 O -0.480194 -0.473190 27 O -0.469640 -0.493674 28 O -0.455374 -0.453134 29 O -0.455303 -0.425946 30 O -0.445450 -0.442836 31 O -0.432453 -0.396188 32 O -0.425438 -0.394448 33 O -0.366693 -0.382893 34 O -0.342747 -0.388998 35 V -0.040449 -0.296900 36 V -0.020118 -0.296942 37 V 0.033844 -0.254348 38 V 0.052595 -0.227815 39 V 0.063098 -0.248697 40 V 0.067017 -0.244167 41 V 0.093144 -0.254176 42 V 0.106061 -0.202542 43 V 0.115641 -0.250965 44 V 0.118897 -0.254756 45 V 0.123463 -0.291253 46 V 0.127543 -0.301556 47 V 0.132485 -0.283545 48 V 0.138319 -0.200426 49 V 0.143072 -0.212377 50 V 0.146726 -0.270030 51 V 0.147400 -0.259354 52 V 0.154501 -0.248419 53 V 0.155345 -0.274841 54 V 0.157695 -0.249794 55 V 0.158960 -0.262710 56 V 0.163876 -0.209444 57 V 0.175670 -0.215838 58 V 0.181711 -0.167725 59 V 0.190906 -0.185497 60 V 0.195317 -0.111870 61 V 0.226268 -0.079686 62 V 0.229791 -0.088319 Total kinetic energy from orbitals=-4.715062118070D+01 Exact polarizability: 112.806 0.000 122.733 -7.069 -0.004 70.263 Approx polarizability: 87.613 -0.001 117.863 -8.106 -0.007 51.675 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 --- -812.2347 -2.4791 -2.0014 -0.3851 -0.0047 0.6681 Low frequencies --- 0.9772 60.8136 123.8700 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3307671 16.5370790 8.9824589 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 -- -812.2347 60.8136 123.8700 Red. masses -- 7.0434 4.4890 7.1646 Frc consts -- 2.7378 0.0098 0.0648 IR Inten -- 96.8711 0.5533 0.0411 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 2 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 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 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 6 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 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 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 14 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 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 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 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 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.2376 167.4960 218.9417 Red. masses -- 8.3676 14.3972 4.4354 Frc consts -- 0.0956 0.2380 0.1253 IR Inten -- 4.1509 0.3662 0.2172 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 2 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 3 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 4 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 5 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 6 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 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 -0.18 -0.11 12 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 13 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 14 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 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 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 22 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 23 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 7 8 9 A A A Frequencies -- 234.7750 257.8566 359.4731 Red. masses -- 3.8326 1.9109 3.0030 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3488 0.1315 2.8072 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 2 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 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 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 6 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 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 -0.15 0.01 -0.26 -0.27 -0.11 -0.29 0.20 0.00 0.24 14 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 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 -0.05 21 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 22 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 23 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6323 446.5988 500.8350 Red. masses -- 11.0360 7.0443 2.1241 Frc consts -- 0.9922 0.8278 0.3139 IR Inten -- 19.5844 0.0300 0.0480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 2 1 -0.12 -0.03 -0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 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 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 6 1 0.15 0.00 0.13 0.14 -0.04 0.18 -0.42 0.06 -0.40 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 0.06 0.01 0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 14 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 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 0.31 -0.28 -0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 22 8 0.31 0.28 -0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 23 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 554.9168 581.9387 601.5197 Red. masses -- 6.2295 5.5739 5.5635 Frc consts -- 1.1302 1.1122 1.1860 IR Inten -- 17.4561 0.4697 1.3396 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.10 0.07 -0.12 -0.03 0.31 -0.04 2 1 0.01 0.01 0.02 -0.01 0.07 0.10 -0.03 0.30 -0.06 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 -0.05 0.02 0.00 -0.12 0.18 0.16 -0.14 -0.02 0.16 6 1 -0.15 0.00 -0.08 -0.19 0.03 0.21 0.03 0.19 0.13 7 6 -0.01 0.00 0.03 -0.10 0.07 0.12 -0.04 -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 0.03 -0.02 -0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 14 1 0.05 -0.05 -0.07 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 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 0.06 -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 -0.18 0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 -0.02 22 8 0.18 0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 23 8 0.00 -0.20 0.00 0.00 0.02 0.00 -0.02 0.00 -0.07 16 17 18 A A A Frequencies -- 674.2531 698.0920 734.5224 Red. masses -- 6.7831 12.1762 6.0664 Frc consts -- 1.8169 3.4961 1.9284 IR Inten -- 9.2721 0.8705 4.8237 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 2 1 0.23 0.17 0.13 -0.01 0.02 0.01 0.12 0.04 0.10 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 -0.05 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 0.01 6 1 0.06 0.06 0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 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 -0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 0.01 -0.01 14 1 -0.05 0.02 0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 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 0.05 -0.05 0.08 0.13 0.38 -0.07 -0.09 -0.11 -0.02 22 8 0.05 0.05 0.08 0.13 -0.38 -0.07 0.09 -0.11 0.02 23 8 0.13 0.00 0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 771.5705 802.3884 819.7960 Red. masses -- 5.8266 1.1456 1.2140 Frc consts -- 2.0437 0.4346 0.4807 IR Inten -- 7.5742 72.0991 0.3785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 2 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 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 0.03 -0.04 5 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 6 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.02 -0.04 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 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 14 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 15 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 16 1 0.23 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 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 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 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 877.6204 891.9630 971.0939 Red. masses -- 1.5093 1.1531 1.4850 Frc consts -- 0.6849 0.5405 0.8251 IR Inten -- 1.2874 13.6296 1.0215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.01 -0.01 -0.02 -0.01 -0.01 -0.05 -0.01 2 1 0.51 0.18 0.28 -0.24 -0.06 -0.09 0.18 -0.01 0.15 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 0.08 -0.04 -0.02 -0.05 -0.01 -0.04 0.00 0.03 0.09 6 1 -0.05 -0.01 -0.15 0.29 -0.06 0.28 -0.25 0.03 -0.13 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 0.03 -0.03 0.11 -0.04 -0.08 -0.07 -0.02 0.02 -0.05 14 1 0.14 -0.03 -0.19 -0.06 0.09 0.02 -0.11 0.00 0.18 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 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.7762 984.8608 996.8764 Red. masses -- 1.3220 1.4601 2.0538 Frc consts -- 0.7432 0.8344 1.2025 IR Inten -- 0.0545 2.7306 0.1068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 2 1 0.37 0.05 0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 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 0.02 0.01 0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 6 1 -0.20 0.00 -0.14 0.41 -0.04 0.39 -0.02 -0.11 -0.11 7 6 -0.07 0.04 -0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 8 1 0.37 -0.06 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 -0.04 -0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 14 1 -0.03 0.15 -0.06 0.03 0.00 -0.04 -0.08 -0.14 0.13 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 -0.01 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 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1624 1063.8820 1068.9863 Red. masses -- 1.6385 2.0728 2.1177 Frc consts -- 1.0830 1.3823 1.4258 IR Inten -- 0.0544 1.9142 19.0186 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.03 0.01 -0.06 0.07 0.01 0.02 0.00 2 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 -0.06 0.00 -0.06 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 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 0.02 6 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 -0.08 -0.08 0.02 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 -0.14 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 -0.01 -0.11 0.45 0.01 -0.18 -0.08 -0.01 -0.07 0.14 14 1 0.21 -0.05 -0.24 0.04 -0.18 -0.08 0.03 -0.04 -0.02 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 -0.03 0.00 -0.01 -0.01 -0.03 0.03 0.05 21 8 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.07 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 0.03 0.00 0.01 0.00 -0.01 0.00 -0.18 0.00 31 32 33 A A A Frequencies -- 1095.9748 1099.5840 1101.8791 Red. masses -- 1.1729 5.1476 1.6991 Frc consts -- 0.8301 3.6670 1.2154 IR Inten -- 3.2163 2.8548 9.3752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.06 -0.08 0.08 2 1 0.13 0.01 -0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 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 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 6 1 -0.01 0.00 -0.01 0.02 -0.03 0.02 0.15 0.36 -0.20 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 -0.01 -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 -0.02 -0.03 0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 14 1 0.01 0.11 -0.04 0.00 -0.10 0.04 0.12 0.17 -0.27 15 6 -0.05 0.03 0.03 0.23 -0.01 -0.20 -0.04 0.02 -0.01 16 1 0.32 0.56 -0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 17 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 0.03 0.02 0.01 18 1 0.32 -0.56 -0.22 0.36 -0.22 -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 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 22 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 0.01 0.00 23 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1160.6297 1167.4962 1182.3689 Red. masses -- 1.1602 1.1564 1.2247 Frc consts -- 0.9208 0.9287 1.0087 IR Inten -- 1.3457 3.2311 0.6746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 2 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 -0.20 0.06 0.38 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 0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 6 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 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 -0.29 0.07 -0.41 -0.08 0.02 -0.08 0.01 11 1 -0.09 0.38 0.29 -0.02 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 0.35 -0.30 -0.07 -0.41 0.08 0.02 0.08 0.01 14 1 -0.09 -0.39 0.29 0.02 0.51 -0.17 -0.05 -0.10 0.12 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 0.00 0.00 0.00 0.01 0.00 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 -0.01 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1198.7040 1203.1017 1208.2768 Red. masses -- 1.4768 1.5018 2.0288 Frc consts -- 1.2503 1.2807 1.7452 IR Inten -- 91.9357 0.8593 162.8393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 -0.02 0.01 0.01 2 1 -0.31 0.01 0.47 -0.11 0.10 0.22 -0.25 0.01 0.42 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 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 -0.01 -0.01 6 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 -0.10 -0.25 0.09 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 0.03 0.18 -0.06 0.01 0.06 0.04 0.04 0.19 -0.07 14 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 -0.01 -0.02 0.01 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 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 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 0.12 0.00 0.00 0.00 -0.01 0.00 -0.18 0.00 40 41 42 A A A Frequencies -- 1242.7668 1303.9881 1335.8944 Red. masses -- 1.1072 2.6347 1.3207 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2035 0.0548 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 2 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 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 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 6 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 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 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 14 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 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 0.02 0.05 -0.02 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 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5469 1401.5508 1409.4520 Red. masses -- 8.1506 1.1166 3.5040 Frc consts -- 9.2990 1.2924 4.1013 IR Inten -- 220.4182 5.3860 1.5231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 2 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 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 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 6 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 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 0.40 0.05 -0.27 -0.27 11 1 0.10 0.08 -0.05 -0.35 -0.26 0.19 0.07 -0.19 -0.18 12 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 13 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 14 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 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 -0.02 0.03 0.01 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 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.2104 1442.4524 1470.7774 Red. masses -- 1.1209 2.2881 6.0546 Frc consts -- 1.3228 2.8050 7.7167 IR Inten -- 3.2460 2.8759 95.6641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 -0.07 0.08 0.02 -0.06 -0.18 2 1 0.00 -0.01 -0.01 0.05 -0.07 -0.03 0.13 -0.01 0.11 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 -0.01 0.01 0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 6 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 0.01 -0.06 0.06 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 -0.23 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 0.23 0.24 0.40 0.02 -0.33 0.32 -0.02 -0.11 0.08 14 1 -0.35 0.26 0.19 -0.15 -0.28 0.23 -0.04 -0.19 0.17 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.1575 1665.7037 1691.7852 Red. masses -- 4.5793 9.5869 8.3915 Frc consts -- 6.4332 15.6720 14.1508 IR Inten -- 1.9085 14.3265 17.1311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 -0.26 0.13 0.31 2 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 0.04 0.15 -0.13 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 0.09 -0.24 -0.08 -0.14 -0.44 0.12 -0.25 -0.19 0.23 6 1 0.26 0.15 -0.23 0.08 -0.02 0.00 0.02 0.31 0.03 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 0.03 0.12 -0.13 0.01 -0.08 0.11 -0.01 0.05 -0.15 14 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 0.03 0.01 -0.04 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 0.01 -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 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6462 2176.0253 2980.7306 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1406 35.9078 5.6898 IR Inten -- 632.3280 202.2908 0.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 14 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 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 -0.15 -0.34 0.11 -0.14 -0.31 0.10 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 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4058 3071.9385 3073.1747 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.1024 11.7121 4.7071 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 0.01 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 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 -0.14 0.49 0.18 -0.13 11 1 0.34 -0.19 0.39 -0.30 0.13 -0.30 -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 0.38 -0.16 -0.13 0.50 -0.18 -0.13 -0.49 0.18 0.13 14 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.31 0.14 0.31 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 -- 3165.2027 3166.3705 3186.6450 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4457 IR Inten -- 57.6779 4.6917 32.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 2 1 -0.10 0.67 -0.07 -0.10 0.69 -0.07 0.02 -0.11 0.01 3 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.03 0.03 -0.04 4 1 -0.06 -0.05 0.07 -0.08 -0.08 0.10 -0.39 -0.35 0.46 5 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 6 1 0.06 -0.06 -0.07 -0.08 0.07 0.09 0.39 -0.35 -0.46 7 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 8 1 0.11 0.70 0.07 -0.10 -0.67 -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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -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 -- 3196.8453 3224.5377 3230.6347 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5410 6.6198 6.6849 IR Inten -- 59.2449 46.3237 82.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 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 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 16 1 0.01 -0.02 -0.02 -0.24 0.41 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 -0.41 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 -- 1479.173312048.733362671.94755 X 1.00000 0.00001 -0.00255 Y -0.00001 1.00000 0.00001 Z 0.00255 -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) 0.05856 0.04228 0.03242 Rotational constants (GHZ): 1.22010 0.88091 0.67544 1 imaginary frequencies ignored. Zero-point vibrational energy 486510.5 (Joules/Mol) 116.27880 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.50 178.22 200.33 240.99 315.01 (Kelvin) 337.79 371.00 517.20 562.03 642.56 720.59 798.40 837.28 865.45 970.10 1004.40 1056.81 1110.12 1154.46 1179.50 1262.70 1283.33 1397.19 1405.36 1416.99 1434.28 1523.90 1530.69 1538.03 1576.86 1582.05 1585.36 1669.89 1679.76 1701.16 1724.67 1730.99 1738.44 1788.06 1876.15 1922.05 2002.12 2016.52 2027.88 2036.17 2075.36 2116.12 2221.70 2396.57 2434.10 3019.48 3130.81 4288.60 4321.23 4419.83 4421.61 4554.01 4555.70 4584.87 4599.54 4639.38 4648.16 Zero-point correction= 0.185302 (Hartree/Particle) Thermal correction to Energy= 0.195303 Thermal correction to Enthalpy= 0.196247 Thermal correction to Gibbs Free Energy= 0.149539 Sum of electronic and zero-point Energies= 0.134882 Sum of electronic and thermal Energies= 0.144883 Sum of electronic and thermal Enthalpies= 0.145827 Sum of electronic and thermal Free Energies= 0.099119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.777 33.279 26.396 Vibration 1 0.597 1.973 4.431 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.124 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 0.164867D-68 -68.782865 -158.378400 Total V=0 0.281830D+17 16.449988 37.877497 Vib (Bot) 0.173303D-82 -82.761193 -190.564690 Vib (Bot) 1 0.339535D+01 0.530884 1.222406 Vib (Bot) 2 0.164827D+01 0.217029 0.499728 Vib (Bot) 3 0.146065D+01 0.164546 0.378882 Vib (Bot) 4 0.120415D+01 0.080679 0.185770 Vib (Bot) 5 0.903854D+00 -0.043902 -0.101088 Vib (Bot) 6 0.837156D+00 -0.077193 -0.177745 Vib (Bot) 7 0.754046D+00 -0.122602 -0.282301 Vib (Bot) 8 0.510066D+00 -0.292374 -0.673215 Vib (Bot) 9 0.459383D+00 -0.337825 -0.777871 Vib (Bot) 10 0.385043D+00 -0.414491 -0.954400 Vib (Bot) 11 0.327915D+00 -0.484239 -1.115001 Vib (Bot) 12 0.281467D+00 -0.550572 -1.267739 Vib (Bot) 13 0.261344D+00 -0.582787 -1.341918 Vib (Bot) 14 0.247849D+00 -0.605812 -1.394934 Vib (V=0) 0.296251D+03 2.471660 5.691206 Vib (V=0) 1 0.393196D+01 0.594609 1.369139 Vib (V=0) 2 0.222244D+01 0.346830 0.798606 Vib (V=0) 3 0.204386D+01 0.310451 0.714840 Vib (V=0) 4 0.180383D+01 0.256195 0.589911 Vib (V=0) 5 0.153293D+01 0.185523 0.427183 Vib (V=0) 6 0.147511D+01 0.168823 0.388729 Vib (V=0) 7 0.140476D+01 0.147601 0.339865 Vib (V=0) 8 0.121426D+01 0.084312 0.194135 Vib (V=0) 9 0.117899D+01 0.071512 0.164661 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109794D+01 0.040577 0.093433 Vib (V=0) 12 0.107378D+01 0.030915 0.071185 Vib (V=0) 13 0.106418D+01 0.027016 0.062206 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 0.101862D+07 6.008013 13.833960 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017686 0.000000472 -0.000003782 2 1 -0.000003546 -0.000000658 -0.000000837 3 6 -0.000002660 0.000008269 -0.000011037 4 1 -0.000002620 0.000002034 0.000003451 5 6 -0.000009678 -0.000013652 -0.000003488 6 1 0.000001882 0.000000264 0.000001677 7 6 -0.000006375 0.000025869 -0.000032575 8 1 -0.000013713 0.000002940 0.000002826 9 6 0.000009021 -0.000015338 0.000030496 10 1 0.000001208 -0.000000860 0.000000671 11 1 0.000002905 0.000003884 0.000004142 12 6 -0.000004796 -0.000003022 0.000015164 13 1 -0.000002074 0.000001489 0.000006386 14 1 -0.000000290 -0.000000259 -0.000000217 15 6 -0.000001180 0.000012265 0.000016884 16 1 0.000012420 0.000006853 -0.000004753 17 6 0.000000041 -0.000028415 -0.000009934 18 1 -0.000003876 -0.000000945 -0.000003968 19 6 -0.000003711 0.000006967 -0.000007387 20 6 0.000009192 -0.000006651 -0.000004168 21 8 0.000002600 0.000000294 -0.000003491 22 8 0.000001116 -0.000001156 -0.000001553 23 8 -0.000003550 -0.000000646 0.000005492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032575 RMS 0.000009604 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039849 RMS 0.000005163 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 0.00419 0.00812 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01803 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03390 Eigenvalues --- 0.03488 0.03514 0.03671 0.03788 0.03817 Eigenvalues --- 0.03883 0.04445 0.04967 0.04989 0.06276 Eigenvalues --- 0.06520 0.07151 0.07720 0.07986 0.08414 Eigenvalues --- 0.09241 0.11053 0.11084 0.11591 0.12011 Eigenvalues --- 0.13308 0.14381 0.16821 0.17317 0.25816 Eigenvalues --- 0.30817 0.31428 0.31613 0.32107 0.33624 Eigenvalues --- 0.34302 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37294 0.38079 0.38879 0.39483 0.40227 Eigenvalues --- 0.40629 0.43485 0.50260 0.53255 0.60946 Eigenvalues --- 0.67508 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R11 R4 R18 D69 D67 1 -0.56836 -0.56830 0.14906 0.13632 -0.13625 R8 R2 R6 D30 D4 1 0.13100 0.13098 -0.12990 -0.11397 0.11393 Angle between quadratic step and forces= 72.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029795 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R2 2.63497 0.00001 0.00000 0.00002 0.00002 2.63499 R3 2.81521 0.00002 0.00000 0.00003 0.00003 2.81524 R4 4.10160 0.00000 0.00000 -0.00014 -0.00014 4.10145 R5 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R6 2.63951 -0.00001 0.00000 -0.00001 -0.00001 2.63950 R7 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R8 2.63501 0.00001 0.00000 -0.00002 -0.00002 2.63499 R9 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R10 2.81516 0.00004 0.00000 0.00009 0.00009 2.81524 R11 4.10108 0.00001 0.00000 0.00037 0.00037 4.10145 R12 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R18 2.66469 0.00002 0.00000 0.00003 0.00003 2.66472 R19 2.81230 -0.00001 0.00000 -0.00002 -0.00002 2.81227 R20 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R21 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R22 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R23 2.66380 0.00001 0.00000 0.00003 0.00003 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66383 0.00001 0.00000 -0.00001 -0.00001 2.66382 A1 2.10284 0.00000 0.00000 -0.00003 -0.00003 2.10281 A2 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A3 1.70264 0.00000 0.00000 0.00000 0.00000 1.70263 A4 2.08910 0.00000 0.00000 -0.00003 -0.00003 2.08907 A5 1.61861 0.00000 0.00000 -0.00008 -0.00008 1.61852 A6 1.74158 0.00001 0.00000 0.00025 0.00025 1.74184 A7 2.10778 0.00000 0.00000 0.00002 0.00002 2.10780 A8 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A9 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A10 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A11 2.06148 0.00000 0.00000 0.00003 0.00003 2.06152 A12 2.10783 0.00000 0.00000 -0.00003 -0.00003 2.10780 A13 2.10288 0.00000 0.00000 -0.00006 -0.00006 2.10281 A14 2.08903 0.00000 0.00000 0.00004 0.00004 2.08907 A15 1.61849 0.00000 0.00000 0.00003 0.00003 1.61852 A16 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A17 1.70238 0.00000 0.00000 0.00025 0.00025 1.70263 A18 1.74207 0.00000 0.00000 -0.00024 -0.00024 1.74184 A19 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92416 A20 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A21 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A22 1.85508 0.00000 0.00000 -0.00005 -0.00005 1.85503 A23 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A24 1.90509 0.00000 0.00000 0.00004 0.00004 1.90514 A25 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A26 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A27 1.87303 0.00000 0.00000 -0.00003 -0.00003 1.87300 A28 1.92034 0.00000 0.00000 -0.00003 -0.00003 1.92031 A29 1.90512 0.00000 0.00000 0.00002 0.00002 1.90514 A30 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A31 1.56432 0.00000 0.00000 -0.00009 -0.00009 1.56423 A32 1.87515 0.00000 0.00000 0.00002 0.00002 1.87516 A33 1.73789 0.00001 0.00000 0.00027 0.00027 1.73816 A34 2.19873 0.00000 0.00000 0.00005 0.00005 2.19878 A35 2.10169 0.00000 0.00000 -0.00013 -0.00013 2.10155 A36 1.86727 0.00000 0.00000 0.00000 0.00000 1.86726 A37 1.87519 0.00000 0.00000 -0.00003 -0.00003 1.87516 A38 1.56409 0.00000 0.00000 0.00014 0.00014 1.56423 A39 1.73836 0.00000 0.00000 -0.00020 -0.00020 1.73816 A40 2.19879 0.00000 0.00000 -0.00002 -0.00002 2.19878 A41 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A42 2.10150 0.00000 0.00000 0.00005 0.00005 2.10155 A43 2.35356 0.00000 0.00000 0.00002 0.00002 2.35357 A44 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A45 2.02633 0.00000 0.00000 -0.00002 -0.00002 2.02631 A46 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A47 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A48 2.02629 0.00000 0.00000 0.00002 0.00002 2.02631 A49 1.88350 0.00001 0.00000 0.00001 0.00001 1.88351 D1 0.02345 0.00000 0.00000 -0.00003 -0.00003 0.02342 D2 -2.94892 0.00000 0.00000 -0.00012 -0.00012 -2.94904 D3 -2.71119 0.00001 0.00000 0.00015 0.00015 -2.71104 D4 0.59962 0.00000 0.00000 0.00006 0.00006 0.59968 D5 1.77613 0.00000 0.00000 -0.00009 -0.00009 1.77605 D6 -1.19624 -0.00001 0.00000 -0.00018 -0.00018 -1.19642 D7 2.95673 0.00000 0.00000 -0.00004 -0.00004 2.95669 D8 0.79326 0.00000 0.00000 -0.00002 -0.00002 0.79324 D9 -1.21987 0.00000 0.00000 -0.00003 -0.00003 -1.21991 D10 -0.57363 0.00000 0.00000 -0.00022 -0.00022 -0.57385 D11 -2.73710 0.00000 0.00000 -0.00020 -0.00020 -2.73730 D12 1.53296 0.00000 0.00000 -0.00021 -0.00021 1.53274 D13 1.15198 0.00000 0.00000 -0.00018 -0.00018 1.15180 D14 -1.01149 0.00000 0.00000 -0.00015 -0.00015 -1.01165 D15 -3.02462 0.00000 0.00000 -0.00017 -0.00017 -3.02479 D16 -3.13143 0.00000 0.00000 0.00044 0.00044 -3.13099 D17 0.92017 0.00000 0.00000 0.00041 0.00041 0.92058 D18 -1.18838 0.00000 0.00000 0.00035 0.00035 -1.18804 D19 1.03566 0.00000 0.00000 0.00049 0.00049 1.03615 D20 -1.19593 0.00000 0.00000 0.00046 0.00046 -1.19547 D21 2.97871 0.00000 0.00000 0.00040 0.00040 2.97911 D22 -1.07212 0.00000 0.00000 0.00050 0.00050 -1.07162 D23 2.97947 0.00000 0.00000 0.00047 0.00047 2.97995 D24 0.87092 0.00000 0.00000 0.00041 0.00041 0.87133 D25 2.97310 0.00000 0.00000 0.00002 0.00002 2.97312 D26 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D28 -2.97302 0.00000 0.00000 -0.00010 -0.00010 -2.97312 D29 2.94888 0.00000 0.00000 0.00017 0.00017 2.94904 D30 -0.59979 0.00000 0.00000 0.00012 0.00012 -0.59968 D31 1.19656 0.00000 0.00000 -0.00014 -0.00014 1.19642 D32 -0.02356 0.00000 0.00000 0.00014 0.00014 -0.02342 D33 2.71096 0.00000 0.00000 0.00009 0.00009 2.71104 D34 -1.77588 0.00000 0.00000 -0.00016 -0.00016 -1.77605 D35 2.73760 0.00000 0.00000 -0.00030 -0.00030 2.73730 D36 -1.53240 0.00000 0.00000 -0.00035 -0.00035 -1.53274 D37 0.57413 0.00000 0.00000 -0.00028 -0.00028 0.57385 D38 -0.79287 0.00000 0.00000 -0.00037 -0.00037 -0.79324 D39 1.22032 -0.00001 0.00000 -0.00041 -0.00041 1.21990 D40 -2.95634 -0.00001 0.00000 -0.00035 -0.00035 -2.95669 D41 1.01185 0.00000 0.00000 -0.00020 -0.00020 1.01165 D42 3.02504 0.00000 0.00000 -0.00025 -0.00025 3.02479 D43 -1.15162 0.00000 0.00000 -0.00018 -0.00018 -1.15180 D44 1.19495 0.00000 0.00000 0.00051 0.00051 1.19547 D45 -1.03665 0.00000 0.00000 0.00049 0.00049 -1.03615 D46 -2.97949 0.00000 0.00000 0.00038 0.00038 -2.97911 D47 -0.92112 0.00000 0.00000 0.00054 0.00054 -0.92058 D48 3.13047 0.00000 0.00000 0.00052 0.00052 3.13099 D49 1.18763 0.00000 0.00000 0.00041 0.00041 1.18803 D50 -2.98047 0.00000 0.00000 0.00052 0.00052 -2.97995 D51 1.07112 0.00000 0.00000 0.00050 0.00050 1.07162 D52 -0.87173 0.00000 0.00000 0.00039 0.00039 -0.87134 D53 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D54 2.16522 0.00000 0.00000 0.00031 0.00031 2.16554 D55 -2.08871 0.00000 0.00000 0.00033 0.00033 -2.08838 D56 -2.16587 0.00000 0.00000 0.00033 0.00033 -2.16554 D57 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D58 2.02891 0.00000 0.00000 0.00035 0.00035 2.02927 D59 2.08801 0.00000 0.00000 0.00037 0.00037 2.08838 D60 -2.02964 0.00000 0.00000 0.00037 0.00037 -2.02927 D61 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D62 0.00055 0.00000 0.00000 -0.00054 -0.00054 0.00000 D63 1.79255 0.00000 0.00000 -0.00040 -0.00040 1.79216 D64 -1.85276 -0.00001 0.00000 -0.00030 -0.00030 -1.85306 D65 -1.79169 0.00000 0.00000 -0.00046 -0.00046 -1.79216 D66 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D67 2.63819 -0.00001 0.00000 -0.00022 -0.00022 2.63797 D68 1.85330 0.00000 0.00000 -0.00024 -0.00024 1.85306 D69 -2.63788 0.00000 0.00000 -0.00009 -0.00009 -2.63797 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.20516 0.00000 0.00000 -0.00011 -0.00011 -1.20527 D72 1.93924 0.00000 0.00000 0.00001 0.00001 1.93924 D73 0.45717 0.00000 0.00000 -0.00009 -0.00009 0.45709 D74 -2.68162 0.00000 0.00000 0.00003 0.00003 -2.68159 D75 3.12898 0.00000 0.00000 -0.00023 -0.00023 3.12875 D76 -0.00981 0.00000 0.00000 -0.00012 -0.00012 -0.00992 D77 1.20505 0.00000 0.00000 0.00022 0.00022 1.20527 D78 -1.93947 0.00000 0.00000 0.00023 0.00023 -1.93924 D79 -3.12886 0.00000 0.00000 0.00011 0.00011 -3.12875 D80 0.00981 0.00000 0.00000 0.00011 0.00011 0.00992 D81 -0.45726 0.00000 0.00000 0.00017 0.00017 -0.45709 D82 2.68141 0.00000 0.00000 0.00018 0.00018 2.68159 D83 0.01594 0.00000 0.00000 0.00019 0.00019 0.01613 D84 -3.12344 0.00000 0.00000 0.00028 0.00028 -3.12316 D85 -0.01594 0.00000 0.00000 -0.00019 -0.00019 -0.01613 D86 3.12334 0.00000 0.00000 -0.00018 -0.00018 3.12316 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001348 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-2.825272D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1022 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4897 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1705 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3968 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0995 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3944 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1023 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4897 -DE/DX = 0.0 ! ! R11 R(7,15) 2.1702 -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) 1.124 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1262 -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) 1.2205 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.4841 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.8571 -DE/DX = 0.0 ! ! A3 A(2,1,17) 97.5538 -DE/DX = 0.0 ! ! A4 A(3,1,12) 119.6968 -DE/DX = 0.0 ! ! A5 A(3,1,17) 92.7394 -DE/DX = 0.0 ! ! A6 A(12,1,17) 99.7854 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.7667 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.1168 -DE/DX = 0.0 ! ! A9 A(4,3,5) 120.3948 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.3949 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.1143 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7696 -DE/DX = 0.0 ! ! A13 A(5,7,8) 120.4859 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.6928 -DE/DX = 0.0 ! ! A15 A(5,7,15) 92.7327 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.8567 -DE/DX = 0.0 ! ! A17 A(8,7,15) 97.5394 -DE/DX = 0.0 ! ! A18 A(9,7,15) 99.8135 -DE/DX = 0.0 ! ! A19 A(7,9,10) 110.2468 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.3134 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.5178 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2882 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0257 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1539 -DE/DX = 0.0 ! ! A25 A(1,12,9) 113.5171 -DE/DX = 0.0 ! ! A26 A(1,12,13) 110.245 -DE/DX = 0.0 ! ! A27 A(1,12,14) 107.3165 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.0273 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1554 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2844 -DE/DX = 0.0 ! ! A31 A(7,15,16) 89.6287 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.4379 -DE/DX = 0.0 ! ! A33 A(7,15,19) 99.5739 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.978 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.4178 -DE/DX = 0.0 ! ! A36 A(17,15,19) 106.9864 -DE/DX = 0.0 ! ! A37 A(1,17,15) 107.4406 -DE/DX = 0.0 ! ! A38 A(1,17,18) 89.6158 -DE/DX = 0.0 ! ! A39 A(1,17,20) 99.6009 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.9817 -DE/DX = 0.0 ! ! A41 A(15,17,20) 106.9862 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.407 -DE/DX = 0.0 ! ! A43 A(15,19,21) 134.8488 -DE/DX = 0.0 ! ! A44 A(15,19,23) 109.0508 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.1003 -DE/DX = 0.0 ! ! A46 A(17,20,22) 134.8505 -DE/DX = 0.0 ! ! A47 A(17,20,23) 109.0513 -DE/DX = 0.0 ! ! A48 A(22,20,23) 116.0981 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9168 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 1.3437 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -168.9609 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -155.3399 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 34.3555 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 101.765 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -68.5396 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) 169.408 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 45.4503 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -69.8935 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -32.8665 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -156.8242 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) 87.832 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 66.0034 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -57.9543 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -173.2981 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) -179.4176 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) 52.7216 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) -68.0894 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) 59.3392 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) -68.5216 -DE/DX = 0.0 ! ! D21 D(3,1,17,20) 170.6675 -DE/DX = 0.0 ! ! D22 D(12,1,17,15) -61.428 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 170.7112 -DE/DX = 0.0 ! ! D24 D(12,1,17,20) 49.9003 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 170.3462 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0005 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0042 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -170.3416 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 168.9582 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -34.3657 -DE/DX = 0.0 ! ! D31 D(3,5,7,15) 68.5576 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -1.3498 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 155.3263 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) -101.7505 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 156.8527 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -87.7998 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 32.8951 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -45.4284 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 69.9191 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -169.3859 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) 57.9746 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) 173.3221 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) -65.983 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) 68.4658 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) -59.3955 -DE/DX = 0.0 ! ! D46 D(5,7,15,19) -170.7123 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) -52.776 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) 179.3627 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) 68.0459 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) -170.7682 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) 61.3706 -DE/DX = 0.0 ! ! D52 D(9,7,15,19) -49.9462 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) -0.0177 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 124.0582 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -119.6741 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -124.0953 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0194 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.2482 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 119.6343 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.2898 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0222 -DE/DX = 0.0 ! ! D62 D(7,15,17,1) 0.0312 -DE/DX = 0.0 ! ! D63 D(7,15,17,18) 102.7058 -DE/DX = 0.0 ! ! D64 D(7,15,17,20) -106.1551 -DE/DX = 0.0 ! ! D65 D(16,15,17,1) -102.6564 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0181 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 151.1573 -DE/DX = 0.0 ! ! D68 D(19,15,17,1) 106.1862 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -151.1393 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0001 -DE/DX = 0.0 ! ! D71 D(7,15,19,21) -69.0506 -DE/DX = 0.0 ! ! D72 D(7,15,19,23) 111.1101 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) 26.1941 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) -153.6452 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) 179.2775 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) -0.5618 -DE/DX = 0.0 ! ! D77 D(1,17,20,22) 69.0442 -DE/DX = 0.0 ! ! D78 D(1,17,20,23) -111.1235 -DE/DX = 0.0 ! ! D79 D(15,17,20,22) -179.2703 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) 0.562 -DE/DX = 0.0 ! ! D81 D(18,17,20,22) -26.1991 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) 153.6332 -DE/DX = 0.0 ! ! D83 D(15,19,23,20) 0.9134 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) -178.9598 -DE/DX = 0.0 ! ! D85 D(17,20,23,19) -0.9134 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) 178.9542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RAM1|ZDO|C10H10O3|HW2413|03-Dec-20 15|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,-1.371137,-1.355402,0.133817|H,-1.212642,-2. 441236,0.029934|C,-2.306914,-0.697646,-0.66364|H,-2.915538,-1.25346,-1 .391326|C,-2.306356,0.699121,-0.663187|H,-2.914587,1.255893,-1.390466| C,-1.370014,1.355568,0.134717|H,-1.21056,2.441338,0.03156|C,-0.965523, 0.760537,1.439164|H,0.045316,1.145071,1.745354|H,-1.692533,1.129946,2. 215853|C,-0.965922,-0.761544,1.438607|H,0.044811,-1.146861,1.74417|H,- 1.692819,-1.131169,2.2153|C,0.292095,0.705114,-1.099816|H,-0.066245,1. 347047,-1.908044|C,0.291956,-0.704979,-1.099883|H,-0.066238,-1.346821, -1.908247|C,1.425166,1.139733,-0.238419|C,1.424929,-1.139892,-0.23854| 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save the ship. -- Ivern Ball 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 Thu Dec 03 13:45:57 2015.