Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12264. 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 06-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\KM\ENDO TS 1st tttrrryyy.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.46674 -1.13964 -0.24339 C 0.27718 -0.70422 -1.02639 C 0.27722 0.70425 -1.02639 C 1.4668 1.13961 -0.24338 H -0.14234 -1.3489 -1.80284 H -0.14227 1.34897 -1.80283 O 2.15474 -0.00004 0.21832 O 1.94904 -2.21963 0.05796 O 1.94916 2.21957 0.05798 C -1.30325 1.35728 0.29695 C -0.84557 0.69866 1.43595 C -0.84554 -0.69857 1.43598 C -1.30321 -1.35725 0.29701 H -1.15314 2.44429 0.1916 H -0.34829 1.25446 2.24539 H -0.34823 -1.25432 2.24543 H -1.15307 -2.44425 0.19169 C -2.40172 -0.76152 -0.51547 H -2.35282 -1.14447 -1.56945 H -3.37618 -1.12958 -0.08755 C -2.4017 0.7615 -0.51555 H -3.37619 1.12961 -0.08774 H -2.35272 1.14433 -1.56956 Add virtual bond connecting atoms C10 and C3 Dist= 4.09D+00. Add virtual bond connecting atoms C13 and C2 Dist= 4.09D+00. Add virtual bond connecting atoms H19 and H5 Dist= 4.22D+00. Add virtual bond connecting atoms H23 and H6 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.409 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4085 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.1623 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4892 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.1623 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.409 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.2206 calculate D2E/DX2 analytically ! ! R12 R(5,19) 2.2321 calculate D2E/DX2 analytically ! ! R13 R(6,23) 2.2321 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.393 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.1024 calculate D2E/DX2 analytically ! ! R16 R(10,21) 1.4905 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3972 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.1006 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.393 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.1006 calculate D2E/DX2 analytically ! ! R21 R(13,17) 1.1024 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.4905 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1225 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1261 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.523 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1261 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1225 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.0172 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 134.7614 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 116.2193 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.9996 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.5095 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 100.0045 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 126.1485 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 107.5792 calculate D2E/DX2 analytically ! ! A9 A(5,2,13) 88.6311 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 106.9994 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 126.1492 calculate D2E/DX2 analytically ! ! A12 A(2,3,10) 107.5772 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 120.5091 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 100.008 calculate D2E/DX2 analytically ! ! A15 A(6,3,10) 88.6297 calculate D2E/DX2 analytically ! ! A16 A(3,4,7) 109.0175 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 134.7614 calculate D2E/DX2 analytically ! ! A18 A(7,4,9) 116.219 calculate D2E/DX2 analytically ! ! A19 A(2,5,19) 104.5852 calculate D2E/DX2 analytically ! ! A20 A(3,6,23) 104.582 calculate D2E/DX2 analytically ! ! A21 A(1,7,4) 107.9636 calculate D2E/DX2 analytically ! ! A22 A(3,10,11) 96.7461 calculate D2E/DX2 analytically ! ! A23 A(3,10,14) 98.0353 calculate D2E/DX2 analytically ! ! A24 A(3,10,21) 94.8376 calculate D2E/DX2 analytically ! ! A25 A(11,10,14) 119.9742 calculate D2E/DX2 analytically ! ! A26 A(11,10,21) 119.923 calculate D2E/DX2 analytically ! ! A27 A(14,10,21) 116.2565 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 118.2172 calculate D2E/DX2 analytically ! ! A29 A(10,11,15) 120.7305 calculate D2E/DX2 analytically ! ! A30 A(12,11,15) 120.3287 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 118.217 calculate D2E/DX2 analytically ! ! A32 A(11,12,16) 120.3287 calculate D2E/DX2 analytically ! ! A33 A(13,12,16) 120.7309 calculate D2E/DX2 analytically ! ! A34 A(2,13,12) 96.7468 calculate D2E/DX2 analytically ! ! A35 A(2,13,17) 98.0352 calculate D2E/DX2 analytically ! ! A36 A(2,13,18) 94.8378 calculate D2E/DX2 analytically ! ! A37 A(12,13,17) 119.9743 calculate D2E/DX2 analytically ! ! A38 A(12,13,18) 119.9223 calculate D2E/DX2 analytically ! ! A39 A(17,13,18) 116.2568 calculate D2E/DX2 analytically ! ! A40 A(13,18,19) 110.083 calculate D2E/DX2 analytically ! ! A41 A(13,18,20) 107.4561 calculate D2E/DX2 analytically ! ! A42 A(13,18,21) 113.5586 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 106.4394 calculate D2E/DX2 analytically ! ! A44 A(19,18,21) 109.9451 calculate D2E/DX2 analytically ! ! A45 A(20,18,21) 109.0782 calculate D2E/DX2 analytically ! ! A46 A(5,19,18) 99.937 calculate D2E/DX2 analytically ! ! A47 A(10,21,18) 113.5587 calculate D2E/DX2 analytically ! ! A48 A(10,21,22) 107.4564 calculate D2E/DX2 analytically ! ! A49 A(10,21,23) 110.0829 calculate D2E/DX2 analytically ! ! A50 A(18,21,22) 109.0782 calculate D2E/DX2 analytically ! ! A51 A(18,21,23) 109.9446 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 106.4394 calculate D2E/DX2 analytically ! ! A53 A(6,23,21) 99.94 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 0.3187 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) 153.9703 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,13) -111.6829 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -179.1098 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) -25.4581 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,13) 68.8887 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,4) -0.5181 calculate D2E/DX2 analytically ! ! D8 D(8,1,7,4) 179.0295 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0002 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,6) 151.7356 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,10) -106.7068 calculate D2E/DX2 analytically ! ! D12 D(5,2,3,4) -151.7359 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) -0.0001 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,10) 101.5575 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,4) 106.7034 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,6) -101.5608 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,10) -0.0032 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,19) 139.6039 calculate D2E/DX2 analytically ! ! D19 D(3,2,5,19) -72.1063 calculate D2E/DX2 analytically ! ! D20 D(13,2,5,19) 38.79 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,12) 54.026 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,17) -67.6277 calculate D2E/DX2 analytically ! ! D23 D(1,2,13,18) 174.9641 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,12) -57.5239 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,17) -179.1776 calculate D2E/DX2 analytically ! ! D26 D(3,2,13,18) 63.4141 calculate D2E/DX2 analytically ! ! D27 D(5,2,13,12) 174.7865 calculate D2E/DX2 analytically ! ! D28 D(5,2,13,17) 53.1328 calculate D2E/DX2 analytically ! ! D29 D(5,2,13,18) -64.2754 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,7) -0.3184 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,9) 179.1094 calculate D2E/DX2 analytically ! ! D32 D(6,3,4,7) -153.9704 calculate D2E/DX2 analytically ! ! D33 D(6,3,4,9) 25.4574 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,7) 111.6823 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,9) -68.8899 calculate D2E/DX2 analytically ! ! D36 D(2,3,6,23) 72.0978 calculate D2E/DX2 analytically ! ! D37 D(4,3,6,23) -139.6123 calculate D2E/DX2 analytically ! ! D38 D(10,3,6,23) -38.7951 calculate D2E/DX2 analytically ! ! D39 D(2,3,10,11) 57.5294 calculate D2E/DX2 analytically ! ! D40 D(2,3,10,14) 179.1828 calculate D2E/DX2 analytically ! ! D41 D(2,3,10,21) -63.4093 calculate D2E/DX2 analytically ! ! D42 D(4,3,10,11) -54.0211 calculate D2E/DX2 analytically ! ! D43 D(4,3,10,14) 67.6323 calculate D2E/DX2 analytically ! ! D44 D(4,3,10,21) -174.9598 calculate D2E/DX2 analytically ! ! D45 D(6,3,10,11) -174.7813 calculate D2E/DX2 analytically ! ! D46 D(6,3,10,14) -53.1278 calculate D2E/DX2 analytically ! ! D47 D(6,3,10,21) 64.28 calculate D2E/DX2 analytically ! ! D48 D(3,4,7,1) 0.518 calculate D2E/DX2 analytically ! ! D49 D(9,4,7,1) -179.0292 calculate D2E/DX2 analytically ! ! D50 D(2,5,19,18) -20.1228 calculate D2E/DX2 analytically ! ! D51 D(3,6,23,21) 20.1335 calculate D2E/DX2 analytically ! ! D52 D(3,10,11,12) -65.8829 calculate D2E/DX2 analytically ! ! D53 D(3,10,11,15) 104.4034 calculate D2E/DX2 analytically ! ! D54 D(14,10,11,12) -169.222 calculate D2E/DX2 analytically ! ! D55 D(14,10,11,15) 1.0643 calculate D2E/DX2 analytically ! ! D56 D(21,10,11,12) 33.676 calculate D2E/DX2 analytically ! ! D57 D(21,10,11,15) -156.0376 calculate D2E/DX2 analytically ! ! D58 D(3,10,21,18) 68.4379 calculate D2E/DX2 analytically ! ! D59 D(3,10,21,22) -170.8376 calculate D2E/DX2 analytically ! ! D60 D(3,10,21,23) -55.3167 calculate D2E/DX2 analytically ! ! D61 D(11,10,21,18) -32.2076 calculate D2E/DX2 analytically ! ! D62 D(11,10,21,22) 88.5168 calculate D2E/DX2 analytically ! ! D63 D(11,10,21,23) -155.9623 calculate D2E/DX2 analytically ! ! D64 D(14,10,21,18) 169.8679 calculate D2E/DX2 analytically ! ! D65 D(14,10,21,22) -69.4076 calculate D2E/DX2 analytically ! ! D66 D(14,10,21,23) 46.1133 calculate D2E/DX2 analytically ! ! D67 D(10,11,12,13) -0.001 calculate D2E/DX2 analytically ! ! D68 D(10,11,12,16) 170.3259 calculate D2E/DX2 analytically ! ! D69 D(15,11,12,13) -170.3278 calculate D2E/DX2 analytically ! ! D70 D(15,11,12,16) -0.0008 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,2) 65.883 calculate D2E/DX2 analytically ! ! D72 D(11,12,13,17) 169.2224 calculate D2E/DX2 analytically ! ! D73 D(11,12,13,18) -33.6766 calculate D2E/DX2 analytically ! ! D74 D(16,12,13,2) -104.4034 calculate D2E/DX2 analytically ! ! D75 D(16,12,13,17) -1.064 calculate D2E/DX2 analytically ! ! D76 D(16,12,13,18) 156.037 calculate D2E/DX2 analytically ! ! D77 D(2,13,18,19) 55.3222 calculate D2E/DX2 analytically ! ! D78 D(2,13,18,20) 170.843 calculate D2E/DX2 analytically ! ! D79 D(2,13,18,21) -68.4329 calculate D2E/DX2 analytically ! ! D80 D(12,13,18,19) 155.9687 calculate D2E/DX2 analytically ! ! D81 D(12,13,18,20) -88.5106 calculate D2E/DX2 analytically ! ! D82 D(12,13,18,21) 32.2135 calculate D2E/DX2 analytically ! ! D83 D(17,13,18,19) -46.1078 calculate D2E/DX2 analytically ! ! D84 D(17,13,18,20) 69.4129 calculate D2E/DX2 analytically ! ! D85 D(17,13,18,21) -169.863 calculate D2E/DX2 analytically ! ! D86 D(13,18,19,5) -33.8061 calculate D2E/DX2 analytically ! ! D87 D(20,18,19,5) -149.9666 calculate D2E/DX2 analytically ! ! D88 D(21,18,19,5) 92.0245 calculate D2E/DX2 analytically ! ! D89 D(13,18,21,10) -0.0039 calculate D2E/DX2 analytically ! ! D90 D(13,18,21,22) -119.811 calculate D2E/DX2 analytically ! ! D91 D(13,18,21,23) 123.8259 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,10) -123.8342 calculate D2E/DX2 analytically ! ! D93 D(19,18,21,22) 116.3588 calculate D2E/DX2 analytically ! ! D94 D(19,18,21,23) -0.0043 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,10) 119.8026 calculate D2E/DX2 analytically ! ! D96 D(20,18,21,22) -0.0045 calculate D2E/DX2 analytically ! ! D97 D(20,18,21,23) -116.3676 calculate D2E/DX2 analytically ! ! D98 D(10,21,23,6) 33.7995 calculate D2E/DX2 analytically ! ! D99 D(18,21,23,6) -92.0309 calculate D2E/DX2 analytically ! ! D100 D(22,21,23,6) 149.9603 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 1.466743 -1.139641 -0.243393 2 6 0 0.277182 -0.704218 -1.026392 3 6 0 0.277217 0.704252 -1.026388 4 6 0 1.466797 1.139606 -0.243383 5 1 0 -0.142344 -1.348904 -1.802843 6 1 0 -0.142272 1.348974 -1.802830 7 8 0 2.154741 -0.000035 0.218316 8 8 0 1.949042 -2.219631 0.057960 9 8 0 1.949155 2.219568 0.057976 10 6 0 -1.303245 1.357281 0.296951 11 6 0 -0.845567 0.698660 1.435949 12 6 0 -0.845538 -0.698566 1.435976 13 6 0 -1.303210 -1.357245 0.297007 14 1 0 -1.153141 2.444285 0.191598 15 1 0 -0.348293 1.254463 2.245393 16 1 0 -0.348229 -1.254316 2.245434 17 1 0 -1.153071 -2.444248 0.191689 18 6 0 -2.401716 -0.761524 -0.515473 19 1 0 -2.352823 -1.144465 -1.569449 20 1 0 -3.376177 -1.129577 -0.087554 21 6 0 -2.401703 0.761499 -0.515546 22 1 0 -3.376190 1.129611 -0.087739 23 1 0 -2.352724 1.144329 -1.569556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489206 0.000000 3 C 2.329806 1.408470 0.000000 4 C 2.279247 2.329801 1.489205 0.000000 5 H 2.250519 1.092931 2.234807 3.348721 0.000000 6 H 3.348728 2.234814 1.092932 2.250514 2.697878 7 O 1.408978 2.360169 2.360170 1.408976 3.343820 8 O 1.220575 2.503480 3.538347 3.407028 2.931663 9 O 3.407027 3.538343 2.503478 1.220575 4.535527 10 C 3.768212 2.915264 2.162298 2.830632 3.616665 11 C 3.397987 3.048238 2.706248 2.891646 3.895743 12 C 2.891621 2.706250 3.048231 3.397943 3.377480 13 C 2.830552 2.162283 2.915286 3.768186 2.399385 14 H 4.460665 3.666387 2.560689 2.958964 4.403157 15 H 3.901300 3.864224 3.376173 3.082491 4.817484 16 H 3.082456 3.376180 3.864193 3.901204 4.054612 17 H 2.958838 2.560674 3.666400 4.460606 2.489881 18 C 3.896405 2.727786 3.096161 4.318995 2.665914 19 H 4.043208 2.721333 3.260334 4.643805 2.232148 20 H 4.845437 3.795969 4.194237 5.350502 3.667151 21 C 4.318944 3.096081 2.727792 3.896451 3.348976 22 H 5.350489 4.194178 3.795968 4.845498 4.420676 23 H 4.643658 3.260147 2.721266 4.043204 3.340122 6 7 8 9 10 6 H 0.000000 7 O 3.343819 0.000000 8 O 4.535535 2.234867 0.000000 9 O 2.931655 2.234863 4.439199 0.000000 10 C 2.399376 3.715664 4.840329 3.373241 0.000000 11 C 3.377458 3.312499 4.269088 3.467339 1.393042 12 C 3.895750 3.312449 3.467311 4.269040 2.394448 13 C 3.616727 3.715594 3.373129 4.840310 2.714526 14 H 2.489840 4.113089 5.602991 3.113293 1.102365 15 H 4.054564 3.456586 4.704460 3.315794 2.172310 16 H 4.817466 3.456485 3.315770 4.704340 3.395450 17 H 4.403221 4.112968 3.113108 5.602934 3.805950 18 C 3.349116 4.677565 4.624283 5.305265 2.521112 19 H 3.340395 4.982365 4.723398 5.698442 3.292992 20 H 4.420806 5.653360 5.437587 6.292624 3.260269 21 C 2.665944 4.677571 5.305189 4.624377 1.490543 22 H 3.667136 5.653403 6.292595 5.437696 2.120594 23 H 2.232128 4.982298 5.698265 4.723469 2.151884 11 12 13 14 15 11 C 0.000000 12 C 1.397226 0.000000 13 C 2.394446 1.393044 0.000000 14 H 2.165691 3.394202 3.805951 0.000000 15 H 1.100635 2.171804 3.395452 2.506298 0.000000 16 H 2.171803 1.100635 2.172315 4.306481 2.508779 17 H 3.394203 2.165694 1.102365 4.888533 4.306487 18 C 2.891675 2.496759 1.490544 3.512279 3.987873 19 H 3.834234 3.391653 2.151888 4.173685 4.932141 20 H 3.473831 2.985138 2.120592 4.218093 4.504927 21 C 2.496766 2.891691 2.521112 2.211499 3.475959 22 H 2.985196 3.473923 3.260326 2.597757 3.824559 23 H 3.391637 3.834201 3.292933 2.496107 4.310883 16 17 18 19 20 16 H 0.000000 17 H 2.506308 0.000000 18 C 3.475955 2.211505 0.000000 19 H 4.310893 2.496086 1.122453 0.000000 20 H 3.824508 2.597795 1.126123 1.800969 0.000000 21 C 3.987891 3.512275 1.523023 2.178486 2.170010 22 H 4.505036 4.218152 2.170011 2.900718 2.259188 23 H 4.932104 4.173612 2.178478 2.288794 2.900764 21 22 23 21 C 0.000000 22 H 1.126122 0.000000 23 H 1.122450 1.800967 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 -1.466743 1.139641 -0.243393 2 6 0 -0.277182 0.704218 -1.026392 3 6 0 -0.277217 -0.704252 -1.026388 4 6 0 -1.466797 -1.139606 -0.243383 5 1 0 0.142344 1.348904 -1.802843 6 1 0 0.142272 -1.348974 -1.802830 7 8 0 -2.154741 0.000035 0.218316 8 8 0 -1.949042 2.219631 0.057960 9 8 0 -1.949155 -2.219568 0.057976 10 6 0 1.303245 -1.357281 0.296951 11 6 0 0.845567 -0.698660 1.435949 12 6 0 0.845538 0.698566 1.435976 13 6 0 1.303210 1.357245 0.297007 14 1 0 1.153141 -2.444285 0.191598 15 1 0 0.348293 -1.254463 2.245393 16 1 0 0.348229 1.254316 2.245434 17 1 0 1.153071 2.444248 0.191689 18 6 0 2.401716 0.761524 -0.515473 19 1 0 2.352823 1.144465 -1.569449 20 1 0 3.376177 1.129577 -0.087554 21 6 0 2.401703 -0.761499 -0.515546 22 1 0 3.376190 -1.129611 -0.087739 23 1 0 2.352724 -1.144329 -1.569556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577960 0.8582731 0.6510464 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6347346963 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) = -0.515047795718E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-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=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.45D-06 Max=8.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.10D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.87D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.10D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.83D-09 Max=3.63D-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 -- -1.55278 -1.45884 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18304 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02871 0.05602 0.06851 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678881 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206905 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206909 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678882 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826733 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.258669 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265284 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265283 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083394 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150368 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150368 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.083399 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861270 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847274 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847272 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861267 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140043 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909892 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900621 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140043 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900620 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909893 Mulliken charges: 1 1 C 0.321119 2 C -0.206905 3 C -0.206909 4 C 0.321118 5 H 0.173267 6 H 0.173268 7 O -0.258669 8 O -0.265284 9 O -0.265283 10 C -0.083394 11 C -0.150368 12 C -0.150368 13 C -0.083399 14 H 0.138730 15 H 0.152726 16 H 0.152728 17 H 0.138733 18 C -0.140043 19 H 0.090108 20 H 0.099379 21 C -0.140043 22 H 0.099380 23 H 0.090107 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321119 2 C -0.033638 3 C -0.033641 4 C 0.321118 7 O -0.258669 8 O -0.265284 9 O -0.265283 10 C 0.055336 11 C 0.002359 12 C 0.002360 13 C 0.055334 18 C 0.049445 21 C 0.049445 APT charges: 1 1 C 0.321119 2 C -0.206905 3 C -0.206909 4 C 0.321118 5 H 0.173267 6 H 0.173268 7 O -0.258669 8 O -0.265284 9 O -0.265283 10 C -0.083394 11 C -0.150368 12 C -0.150368 13 C -0.083399 14 H 0.138730 15 H 0.152726 16 H 0.152728 17 H 0.138733 18 C -0.140043 19 H 0.090108 20 H 0.099379 21 C -0.140043 22 H 0.099380 23 H 0.090107 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.321119 2 C -0.033638 3 C -0.033641 4 C 0.321118 7 O -0.258669 8 O -0.265284 9 O -0.265283 10 C 0.055336 11 C 0.002359 12 C 0.002360 13 C 0.055334 18 C 0.049445 21 C 0.049445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8568 Y= -0.0001 Z= -1.9281 Tot= 6.1660 N-N= 4.686347346963D+02 E-N=-8.394727182810D+02 KE=-4.711728769322D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.320 0.001 116.025 0.811 0.000 72.228 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 0.000025544 -0.000003802 0.000014764 2 6 -0.000014795 -0.000039949 -0.000006311 3 6 -0.000017260 0.000038919 -0.000005842 4 6 0.000026173 0.000005805 0.000015652 5 1 -0.000002374 0.000001467 -0.000000259 6 1 -0.000002115 -0.000002349 -0.000000301 7 8 -0.000007859 -0.000001439 -0.000003203 8 8 0.000002120 0.000014304 -0.000007367 9 8 0.000001821 -0.000013604 -0.000007240 10 6 -0.000007116 0.000000836 -0.000043786 11 6 -0.000001322 -0.000003001 0.000028990 12 6 -0.000002447 0.000003281 0.000027896 13 6 -0.000008208 0.000000246 -0.000043849 14 1 -0.000003369 0.000002858 0.000005005 15 1 0.000000843 -0.000001081 -0.000000634 16 1 0.000000708 0.000000641 -0.000000513 17 1 -0.000003465 -0.000002464 0.000005064 18 6 0.000001152 0.000028625 -0.000001544 19 1 0.000000544 0.000008014 0.000016475 20 1 0.000005111 0.000004038 -0.000003261 21 6 0.000001003 -0.000030574 -0.000001805 22 1 0.000004944 -0.000004098 -0.000002905 23 1 0.000000367 -0.000006674 0.000014976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043849 RMS 0.000014402 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030561 RMS 0.000006361 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 --- -0.06200 0.00091 0.00264 0.00657 0.00732 Eigenvalues --- 0.00816 0.00982 0.01138 0.01259 0.01490 Eigenvalues --- 0.01608 0.01775 0.02126 0.02238 0.02266 Eigenvalues --- 0.02537 0.02647 0.03223 0.03340 0.03473 Eigenvalues --- 0.03498 0.03684 0.03719 0.03778 0.04420 Eigenvalues --- 0.04545 0.04912 0.05735 0.05813 0.06193 Eigenvalues --- 0.06452 0.08530 0.10444 0.11021 0.11159 Eigenvalues --- 0.11939 0.13638 0.15132 0.16518 0.23259 Eigenvalues --- 0.28657 0.29062 0.29118 0.29638 0.32782 Eigenvalues --- 0.32840 0.34147 0.34415 0.35232 0.35552 Eigenvalues --- 0.35648 0.36190 0.36855 0.37177 0.38928 Eigenvalues --- 0.39811 0.41074 0.49399 0.53196 0.59889 Eigenvalues --- 0.66827 1.17457 1.18314 Eigenvectors required to have negative eigenvalues: R6 R9 R4 R17 R19 1 0.54641 0.54640 -0.13872 0.12428 -0.12309 R14 D10 D12 D73 D56 1 -0.12309 0.12209 -0.12209 0.11808 -0.11808 RFO step: Lambda0=2.476394277D-09 Lambda=-4.83026264D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020070 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81419 0.00002 0.00000 0.00004 0.00004 2.81424 R2 2.66258 -0.00001 0.00000 -0.00003 -0.00003 2.66255 R3 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R4 2.66162 0.00002 0.00000 0.00004 0.00004 2.66166 R5 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R6 4.08612 0.00001 0.00000 0.00020 0.00020 4.08632 R7 2.81419 0.00002 0.00000 0.00005 0.00005 2.81424 R8 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R9 4.08615 0.00001 0.00000 0.00017 0.00017 4.08632 R10 2.66258 0.00000 0.00000 -0.00003 -0.00003 2.66255 R11 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R12 4.21815 0.00000 0.00000 -0.00040 -0.00040 4.21775 R13 4.21811 0.00000 0.00000 -0.00036 -0.00036 4.21775 R14 2.63247 0.00002 0.00000 0.00002 0.00002 2.63249 R15 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R16 2.81672 -0.00001 0.00000 -0.00002 -0.00002 2.81670 R17 2.64037 0.00000 0.00000 0.00003 0.00003 2.64040 R18 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R19 2.63247 0.00002 0.00000 0.00002 0.00002 2.63249 R20 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R21 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R22 2.81672 -0.00001 0.00000 -0.00002 -0.00002 2.81670 R23 2.12113 -0.00002 0.00000 -0.00004 -0.00004 2.12108 R24 2.12806 -0.00001 0.00000 -0.00001 -0.00001 2.12805 R25 2.87810 -0.00003 0.00000 -0.00011 -0.00011 2.87799 R26 2.12806 -0.00001 0.00000 -0.00001 -0.00001 2.12805 R27 2.12112 -0.00002 0.00000 -0.00004 -0.00004 2.12108 A1 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A2 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A3 2.02841 -0.00001 0.00000 -0.00002 -0.00002 2.02839 A4 1.86749 -0.00001 0.00000 -0.00002 -0.00002 1.86748 A5 2.10329 0.00001 0.00000 0.00000 0.00000 2.10329 A6 1.74541 0.00001 0.00000 0.00031 0.00031 1.74572 A7 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A8 1.87761 0.00000 0.00000 -0.00004 -0.00004 1.87757 A9 1.54690 0.00000 0.00000 -0.00019 -0.00019 1.54671 A10 1.86749 -0.00001 0.00000 -0.00002 -0.00002 1.86748 A11 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20170 A12 1.87758 0.00000 0.00000 0.00000 0.00000 1.87757 A13 2.10328 0.00001 0.00000 0.00001 0.00001 2.10329 A14 1.74547 0.00001 0.00000 0.00025 0.00025 1.74572 A15 1.54688 0.00000 0.00000 -0.00017 -0.00017 1.54671 A16 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A17 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A18 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A19 1.82536 0.00000 0.00000 0.00016 0.00016 1.82552 A20 1.82530 0.00000 0.00000 0.00022 0.00022 1.82552 A21 1.88432 0.00001 0.00000 0.00001 0.00001 1.88433 A22 1.68854 0.00001 0.00000 0.00007 0.00007 1.68861 A23 1.71104 0.00000 0.00000 0.00006 0.00006 1.71110 A24 1.65523 0.00000 0.00000 -0.00003 -0.00003 1.65520 A25 2.09394 0.00000 0.00000 -0.00003 -0.00003 2.09392 A26 2.09305 0.00000 0.00000 -0.00003 -0.00003 2.09302 A27 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A28 2.06328 0.00000 0.00000 -0.00002 -0.00002 2.06326 A29 2.10715 0.00000 0.00000 0.00002 0.00002 2.10716 A30 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A31 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06326 A32 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A33 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A34 1.68855 0.00001 0.00000 0.00006 0.00006 1.68861 A35 1.71104 0.00000 0.00000 0.00006 0.00006 1.71110 A36 1.65523 0.00000 0.00000 -0.00003 -0.00003 1.65520 A37 2.09395 0.00000 0.00000 -0.00003 -0.00003 2.09392 A38 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09303 A39 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A40 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A41 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A42 1.98197 0.00001 0.00000 0.00002 0.00002 1.98199 A43 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A44 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91890 A45 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A46 1.74423 0.00001 0.00000 0.00006 0.00006 1.74428 A47 1.98197 0.00001 0.00000 0.00002 0.00002 1.98199 A48 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A49 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A50 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A51 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A52 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A53 1.74428 0.00001 0.00000 0.00000 0.00000 1.74428 D1 0.00556 0.00000 0.00000 0.00010 0.00010 0.00566 D2 2.68729 0.00000 0.00000 0.00006 0.00006 2.68735 D3 -1.94923 0.00000 0.00000 0.00002 0.00002 -1.94921 D4 -3.12606 0.00000 0.00000 0.00028 0.00028 -3.12578 D5 -0.44433 0.00000 0.00000 0.00024 0.00024 -0.44409 D6 1.20233 0.00001 0.00000 0.00020 0.00020 1.20254 D7 -0.00904 0.00000 0.00000 -0.00016 -0.00016 -0.00921 D8 3.12465 0.00000 0.00000 -0.00031 -0.00031 3.12435 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.64829 0.00000 0.00000 -0.00004 -0.00004 2.64825 D11 -1.86238 -0.00001 0.00000 -0.00027 -0.00027 -1.86265 D12 -2.64829 0.00000 0.00000 0.00004 0.00004 -2.64825 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 1.77251 -0.00001 0.00000 -0.00023 -0.00023 1.77228 D15 1.86233 0.00001 0.00000 0.00033 0.00033 1.86265 D16 -1.77257 0.00001 0.00000 0.00029 0.00029 -1.77228 D17 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D18 2.43655 0.00001 0.00000 0.00032 0.00032 2.43687 D19 -1.25849 0.00000 0.00000 0.00027 0.00027 -1.25822 D20 0.67701 0.00000 0.00000 0.00007 0.00007 0.67708 D21 0.94293 0.00000 0.00000 0.00006 0.00006 0.94299 D22 -1.18033 0.00000 0.00000 0.00006 0.00006 -1.18027 D23 3.05370 -0.00001 0.00000 0.00005 0.00005 3.05374 D24 -1.00398 0.00000 0.00000 -0.00004 -0.00004 -1.00402 D25 -3.12724 0.00000 0.00000 -0.00004 -0.00004 -3.12728 D26 1.10679 -0.00001 0.00000 -0.00005 -0.00005 1.10674 D27 3.05060 0.00000 0.00000 0.00004 0.00004 3.05064 D28 0.92734 0.00000 0.00000 0.00005 0.00005 0.92739 D29 -1.12182 0.00000 0.00000 0.00004 0.00004 -1.12178 D30 -0.00556 0.00000 0.00000 -0.00010 -0.00010 -0.00566 D31 3.12605 0.00000 0.00000 -0.00027 -0.00027 3.12578 D32 -2.68729 0.00001 0.00000 -0.00006 -0.00006 -2.68735 D33 0.44432 0.00000 0.00000 -0.00023 -0.00023 0.44409 D34 1.94922 0.00000 0.00000 -0.00001 -0.00001 1.94921 D35 -1.20236 -0.00001 0.00000 -0.00018 -0.00018 -1.20254 D36 1.25834 0.00000 0.00000 -0.00012 -0.00012 1.25822 D37 -2.43669 -0.00001 0.00000 -0.00017 -0.00017 -2.43687 D38 -0.67710 0.00000 0.00000 0.00002 0.00002 -0.67708 D39 1.00408 0.00000 0.00000 -0.00006 -0.00006 1.00402 D40 3.12733 0.00000 0.00000 -0.00005 -0.00005 3.12728 D41 -1.10670 0.00001 0.00000 -0.00004 -0.00004 -1.10674 D42 -0.94285 0.00000 0.00000 -0.00014 -0.00014 -0.94299 D43 1.18041 0.00000 0.00000 -0.00014 -0.00014 1.18027 D44 -3.05362 0.00001 0.00000 -0.00012 -0.00012 -3.05374 D45 -3.05051 0.00000 0.00000 -0.00014 -0.00014 -3.05064 D46 -0.92726 0.00000 0.00000 -0.00013 -0.00013 -0.92739 D47 1.12190 0.00000 0.00000 -0.00012 -0.00012 1.12178 D48 0.00904 0.00000 0.00000 0.00017 0.00017 0.00921 D49 -3.12465 0.00000 0.00000 0.00030 0.00030 -3.12435 D50 -0.35121 0.00000 0.00000 -0.00017 -0.00017 -0.35138 D51 0.35140 0.00000 0.00000 -0.00002 -0.00002 0.35138 D52 -1.14987 0.00000 0.00000 0.00001 0.00001 -1.14986 D53 1.82218 0.00000 0.00000 -0.00002 -0.00002 1.82216 D54 -2.95348 0.00000 0.00000 -0.00009 -0.00009 -2.95357 D55 0.01858 0.00000 0.00000 -0.00013 -0.00013 0.01845 D56 0.58776 0.00000 0.00000 0.00002 0.00002 0.58778 D57 -2.72337 0.00000 0.00000 -0.00001 -0.00001 -2.72339 D58 1.19447 0.00000 0.00000 -0.00001 -0.00001 1.19446 D59 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D60 -0.96546 0.00000 0.00000 -0.00002 -0.00002 -0.96548 D61 -0.56213 -0.00001 0.00000 -0.00007 -0.00007 -0.56220 D62 1.54491 -0.00001 0.00000 -0.00007 -0.00007 1.54484 D63 -2.72205 -0.00001 0.00000 -0.00009 -0.00009 -2.72214 D64 2.96475 0.00000 0.00000 0.00004 0.00004 2.96480 D65 -1.21139 0.00000 0.00000 0.00005 0.00005 -1.21134 D66 0.80483 0.00000 0.00000 0.00003 0.00003 0.80486 D67 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D68 2.97275 0.00000 0.00000 -0.00002 -0.00002 2.97273 D69 -2.97278 0.00000 0.00000 0.00005 0.00005 -2.97273 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D71 1.14987 0.00000 0.00000 -0.00001 -0.00001 1.14986 D72 2.95349 0.00000 0.00000 0.00009 0.00009 2.95357 D73 -0.58777 0.00000 0.00000 -0.00001 -0.00001 -0.58778 D74 -1.82218 0.00000 0.00000 0.00002 0.00002 -1.82216 D75 -0.01857 0.00000 0.00000 0.00012 0.00012 -0.01845 D76 2.72336 0.00000 0.00000 0.00003 0.00003 2.72339 D77 0.96556 0.00000 0.00000 -0.00007 -0.00007 0.96548 D78 2.98177 0.00000 0.00000 -0.00009 -0.00009 2.98168 D79 -1.19438 0.00000 0.00000 -0.00008 -0.00008 -1.19446 D80 2.72217 0.00001 0.00000 -0.00002 -0.00002 2.72214 D81 -1.54480 0.00001 0.00000 -0.00004 -0.00004 -1.54484 D82 0.56223 0.00001 0.00000 -0.00003 -0.00003 0.56220 D83 -0.80473 0.00000 0.00000 -0.00012 -0.00012 -0.80486 D84 1.21148 0.00000 0.00000 -0.00014 -0.00014 1.21134 D85 -2.96467 0.00000 0.00000 -0.00013 -0.00013 -2.96480 D86 -0.59003 0.00000 0.00000 0.00005 0.00005 -0.58997 D87 -2.61741 0.00000 0.00000 0.00007 0.00007 -2.61735 D88 1.60613 0.00001 0.00000 0.00007 0.00007 1.60620 D89 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D90 -2.09110 0.00000 0.00000 0.00006 0.00006 -2.09103 D91 2.16117 0.00000 0.00000 0.00008 0.00008 2.16125 D92 -2.16131 0.00000 0.00000 0.00007 0.00007 -2.16125 D93 2.03084 0.00000 0.00000 0.00006 0.00006 2.03091 D94 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D95 2.09095 0.00000 0.00000 0.00008 0.00008 2.09103 D96 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D97 -2.03100 0.00000 0.00000 0.00009 0.00009 -2.03091 D98 0.58991 0.00000 0.00000 0.00006 0.00006 0.58997 D99 -1.60624 -0.00001 0.00000 0.00004 0.00004 -1.60620 D100 2.61730 0.00000 0.00000 0.00004 0.00004 2.61735 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000999 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-2.291312D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 -DE/DX = 0.0 ! ! R2 R(1,7) 1.409 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,13) 2.1623 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0929 -DE/DX = 0.0 ! ! R9 R(3,10) 2.1623 -DE/DX = 0.0 ! ! R10 R(4,7) 1.409 -DE/DX = 0.0 ! ! R11 R(4,9) 1.2206 -DE/DX = 0.0 ! ! R12 R(5,19) 2.2321 -DE/DX = 0.0 ! ! R13 R(6,23) 2.2321 -DE/DX = 0.0 ! ! R14 R(10,11) 1.393 -DE/DX = 0.0 ! ! R15 R(10,14) 1.1024 -DE/DX = 0.0 ! ! R16 R(10,21) 1.4905 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3972 -DE/DX = 0.0 ! ! R18 R(11,15) 1.1006 -DE/DX = 0.0 ! ! R19 R(12,13) 1.393 -DE/DX = 0.0 ! ! R20 R(12,16) 1.1006 -DE/DX = 0.0 ! ! R21 R(13,17) 1.1024 -DE/DX = 0.0 ! ! R22 R(13,18) 1.4905 -DE/DX = 0.0 ! ! R23 R(18,19) 1.1225 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1261 -DE/DX = 0.0 ! ! R25 R(18,21) 1.523 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1261 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1225 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.0172 -DE/DX = 0.0 ! ! A2 A(2,1,8) 134.7614 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.2193 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.9996 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.5095 -DE/DX = 0.0 ! ! A6 A(1,2,13) 100.0045 -DE/DX = 0.0 ! ! A7 A(3,2,5) 126.1485 -DE/DX = 0.0 ! ! A8 A(3,2,13) 107.5792 -DE/DX = 0.0 ! ! A9 A(5,2,13) 88.6311 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.9994 -DE/DX = 0.0 ! ! A11 A(2,3,6) 126.1492 -DE/DX = 0.0 ! ! A12 A(2,3,10) 107.5772 -DE/DX = 0.0 ! ! A13 A(4,3,6) 120.5091 -DE/DX = 0.0 ! ! A14 A(4,3,10) 100.008 -DE/DX = 0.0 ! ! A15 A(6,3,10) 88.6297 -DE/DX = 0.0 ! ! A16 A(3,4,7) 109.0175 -DE/DX = 0.0 ! ! A17 A(3,4,9) 134.7614 -DE/DX = 0.0 ! ! A18 A(7,4,9) 116.219 -DE/DX = 0.0 ! ! A19 A(2,5,19) 104.5852 -DE/DX = 0.0 ! ! A20 A(3,6,23) 104.582 -DE/DX = 0.0 ! ! A21 A(1,7,4) 107.9636 -DE/DX = 0.0 ! ! A22 A(3,10,11) 96.7461 -DE/DX = 0.0 ! ! A23 A(3,10,14) 98.0353 -DE/DX = 0.0 ! ! A24 A(3,10,21) 94.8376 -DE/DX = 0.0 ! ! A25 A(11,10,14) 119.9742 -DE/DX = 0.0 ! ! A26 A(11,10,21) 119.923 -DE/DX = 0.0 ! ! A27 A(14,10,21) 116.2565 -DE/DX = 0.0 ! ! A28 A(10,11,12) 118.2172 -DE/DX = 0.0 ! ! A29 A(10,11,15) 120.7305 -DE/DX = 0.0 ! ! A30 A(12,11,15) 120.3287 -DE/DX = 0.0 ! ! A31 A(11,12,13) 118.217 -DE/DX = 0.0 ! ! A32 A(11,12,16) 120.3287 -DE/DX = 0.0 ! ! A33 A(13,12,16) 120.7309 -DE/DX = 0.0 ! ! A34 A(2,13,12) 96.7468 -DE/DX = 0.0 ! ! A35 A(2,13,17) 98.0352 -DE/DX = 0.0 ! ! A36 A(2,13,18) 94.8378 -DE/DX = 0.0 ! ! A37 A(12,13,17) 119.9743 -DE/DX = 0.0 ! ! A38 A(12,13,18) 119.9223 -DE/DX = 0.0 ! ! A39 A(17,13,18) 116.2568 -DE/DX = 0.0 ! ! A40 A(13,18,19) 110.083 -DE/DX = 0.0 ! ! A41 A(13,18,20) 107.4561 -DE/DX = 0.0 ! ! A42 A(13,18,21) 113.5586 -DE/DX = 0.0 ! ! A43 A(19,18,20) 106.4394 -DE/DX = 0.0 ! ! A44 A(19,18,21) 109.9451 -DE/DX = 0.0 ! ! A45 A(20,18,21) 109.0782 -DE/DX = 0.0 ! ! A46 A(5,19,18) 99.937 -DE/DX = 0.0 ! ! A47 A(10,21,18) 113.5587 -DE/DX = 0.0 ! ! A48 A(10,21,22) 107.4564 -DE/DX = 0.0 ! ! A49 A(10,21,23) 110.0829 -DE/DX = 0.0 ! ! A50 A(18,21,22) 109.0782 -DE/DX = 0.0 ! ! A51 A(18,21,23) 109.9446 -DE/DX = 0.0 ! ! A52 A(22,21,23) 106.4394 -DE/DX = 0.0 ! ! A53 A(6,23,21) 99.94 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.3187 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 153.9703 -DE/DX = 0.0 ! ! D3 D(7,1,2,13) -111.6829 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -179.1098 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) -25.4581 -DE/DX = 0.0 ! ! D6 D(8,1,2,13) 68.8887 -DE/DX = 0.0 ! ! D7 D(2,1,7,4) -0.5181 -DE/DX = 0.0 ! ! D8 D(8,1,7,4) 179.0295 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0002 -DE/DX = 0.0 ! ! D10 D(1,2,3,6) 151.7356 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -106.7068 -DE/DX = 0.0 ! ! D12 D(5,2,3,4) -151.7359 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) -0.0001 -DE/DX = 0.0 ! ! D14 D(5,2,3,10) 101.5575 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) 106.7034 -DE/DX = 0.0 ! ! D16 D(13,2,3,6) -101.5608 -DE/DX = 0.0 ! ! D17 D(13,2,3,10) -0.0032 -DE/DX = 0.0 ! ! D18 D(1,2,5,19) 139.6039 -DE/DX = 0.0 ! ! D19 D(3,2,5,19) -72.1063 -DE/DX = 0.0 ! ! D20 D(13,2,5,19) 38.79 -DE/DX = 0.0 ! ! D21 D(1,2,13,12) 54.026 -DE/DX = 0.0 ! ! D22 D(1,2,13,17) -67.6277 -DE/DX = 0.0 ! ! D23 D(1,2,13,18) 174.9641 -DE/DX = 0.0 ! ! D24 D(3,2,13,12) -57.5239 -DE/DX = 0.0 ! ! D25 D(3,2,13,17) -179.1776 -DE/DX = 0.0 ! ! D26 D(3,2,13,18) 63.4141 -DE/DX = 0.0 ! ! D27 D(5,2,13,12) 174.7865 -DE/DX = 0.0 ! ! D28 D(5,2,13,17) 53.1328 -DE/DX = 0.0 ! ! D29 D(5,2,13,18) -64.2754 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) -0.3184 -DE/DX = 0.0 ! ! D31 D(2,3,4,9) 179.1094 -DE/DX = 0.0 ! ! D32 D(6,3,4,7) -153.9704 -DE/DX = 0.0 ! ! D33 D(6,3,4,9) 25.4574 -DE/DX = 0.0 ! ! D34 D(10,3,4,7) 111.6823 -DE/DX = 0.0 ! ! D35 D(10,3,4,9) -68.8899 -DE/DX = 0.0 ! ! D36 D(2,3,6,23) 72.0978 -DE/DX = 0.0 ! ! D37 D(4,3,6,23) -139.6123 -DE/DX = 0.0 ! ! D38 D(10,3,6,23) -38.7951 -DE/DX = 0.0 ! ! D39 D(2,3,10,11) 57.5294 -DE/DX = 0.0 ! ! D40 D(2,3,10,14) 179.1828 -DE/DX = 0.0 ! ! D41 D(2,3,10,21) -63.4093 -DE/DX = 0.0 ! ! D42 D(4,3,10,11) -54.0211 -DE/DX = 0.0 ! ! D43 D(4,3,10,14) 67.6323 -DE/DX = 0.0 ! ! D44 D(4,3,10,21) -174.9598 -DE/DX = 0.0 ! ! D45 D(6,3,10,11) -174.7813 -DE/DX = 0.0 ! ! D46 D(6,3,10,14) -53.1278 -DE/DX = 0.0 ! ! D47 D(6,3,10,21) 64.28 -DE/DX = 0.0 ! ! D48 D(3,4,7,1) 0.518 -DE/DX = 0.0 ! ! D49 D(9,4,7,1) -179.0292 -DE/DX = 0.0 ! ! D50 D(2,5,19,18) -20.1228 -DE/DX = 0.0 ! ! D51 D(3,6,23,21) 20.1335 -DE/DX = 0.0 ! ! D52 D(3,10,11,12) -65.8829 -DE/DX = 0.0 ! ! D53 D(3,10,11,15) 104.4034 -DE/DX = 0.0 ! ! D54 D(14,10,11,12) -169.222 -DE/DX = 0.0 ! ! D55 D(14,10,11,15) 1.0643 -DE/DX = 0.0 ! ! D56 D(21,10,11,12) 33.676 -DE/DX = 0.0 ! ! D57 D(21,10,11,15) -156.0376 -DE/DX = 0.0 ! ! D58 D(3,10,21,18) 68.4379 -DE/DX = 0.0 ! ! D59 D(3,10,21,22) -170.8376 -DE/DX = 0.0 ! ! D60 D(3,10,21,23) -55.3167 -DE/DX = 0.0 ! ! D61 D(11,10,21,18) -32.2076 -DE/DX = 0.0 ! ! D62 D(11,10,21,22) 88.5168 -DE/DX = 0.0 ! ! D63 D(11,10,21,23) -155.9623 -DE/DX = 0.0 ! ! D64 D(14,10,21,18) 169.8679 -DE/DX = 0.0 ! ! D65 D(14,10,21,22) -69.4076 -DE/DX = 0.0 ! ! D66 D(14,10,21,23) 46.1133 -DE/DX = 0.0 ! ! D67 D(10,11,12,13) -0.001 -DE/DX = 0.0 ! ! D68 D(10,11,12,16) 170.3259 -DE/DX = 0.0 ! ! D69 D(15,11,12,13) -170.3278 -DE/DX = 0.0 ! ! D70 D(15,11,12,16) -0.0008 -DE/DX = 0.0 ! ! D71 D(11,12,13,2) 65.883 -DE/DX = 0.0 ! ! D72 D(11,12,13,17) 169.2224 -DE/DX = 0.0 ! ! D73 D(11,12,13,18) -33.6766 -DE/DX = 0.0 ! ! D74 D(16,12,13,2) -104.4034 -DE/DX = 0.0 ! ! D75 D(16,12,13,17) -1.064 -DE/DX = 0.0 ! ! D76 D(16,12,13,18) 156.037 -DE/DX = 0.0 ! ! D77 D(2,13,18,19) 55.3222 -DE/DX = 0.0 ! ! D78 D(2,13,18,20) 170.843 -DE/DX = 0.0 ! ! D79 D(2,13,18,21) -68.4329 -DE/DX = 0.0 ! ! D80 D(12,13,18,19) 155.9687 -DE/DX = 0.0 ! ! D81 D(12,13,18,20) -88.5106 -DE/DX = 0.0 ! ! D82 D(12,13,18,21) 32.2135 -DE/DX = 0.0 ! ! D83 D(17,13,18,19) -46.1078 -DE/DX = 0.0 ! ! D84 D(17,13,18,20) 69.4129 -DE/DX = 0.0 ! ! D85 D(17,13,18,21) -169.863 -DE/DX = 0.0 ! ! D86 D(13,18,19,5) -33.8061 -DE/DX = 0.0 ! ! D87 D(20,18,19,5) -149.9666 -DE/DX = 0.0 ! ! D88 D(21,18,19,5) 92.0245 -DE/DX = 0.0 ! ! D89 D(13,18,21,10) -0.0039 -DE/DX = 0.0 ! ! D90 D(13,18,21,22) -119.811 -DE/DX = 0.0 ! ! D91 D(13,18,21,23) 123.8259 -DE/DX = 0.0 ! ! D92 D(19,18,21,10) -123.8342 -DE/DX = 0.0 ! ! D93 D(19,18,21,22) 116.3588 -DE/DX = 0.0 ! ! D94 D(19,18,21,23) -0.0043 -DE/DX = 0.0 ! ! D95 D(20,18,21,10) 119.8026 -DE/DX = 0.0 ! ! D96 D(20,18,21,22) -0.0045 -DE/DX = 0.0 ! ! D97 D(20,18,21,23) -116.3676 -DE/DX = 0.0 ! ! D98 D(10,21,23,6) 33.7995 -DE/DX = 0.0 ! ! D99 D(18,21,23,6) -92.0309 -DE/DX = 0.0 ! ! D100 D(22,21,23,6) 149.9603 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466743 -1.139641 -0.243393 2 6 0 0.277182 -0.704218 -1.026392 3 6 0 0.277217 0.704252 -1.026388 4 6 0 1.466797 1.139606 -0.243383 5 1 0 -0.142344 -1.348904 -1.802843 6 1 0 -0.142272 1.348974 -1.802830 7 8 0 2.154741 -0.000035 0.218316 8 8 0 1.949042 -2.219631 0.057960 9 8 0 1.949155 2.219568 0.057976 10 6 0 -1.303245 1.357281 0.296951 11 6 0 -0.845567 0.698660 1.435949 12 6 0 -0.845538 -0.698566 1.435976 13 6 0 -1.303210 -1.357245 0.297007 14 1 0 -1.153141 2.444285 0.191598 15 1 0 -0.348293 1.254463 2.245393 16 1 0 -0.348229 -1.254316 2.245434 17 1 0 -1.153071 -2.444248 0.191689 18 6 0 -2.401716 -0.761524 -0.515473 19 1 0 -2.352823 -1.144465 -1.569449 20 1 0 -3.376177 -1.129577 -0.087554 21 6 0 -2.401703 0.761499 -0.515546 22 1 0 -3.376190 1.129611 -0.087739 23 1 0 -2.352724 1.144329 -1.569556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489206 0.000000 3 C 2.329806 1.408470 0.000000 4 C 2.279247 2.329801 1.489205 0.000000 5 H 2.250519 1.092931 2.234807 3.348721 0.000000 6 H 3.348728 2.234814 1.092932 2.250514 2.697878 7 O 1.408978 2.360169 2.360170 1.408976 3.343820 8 O 1.220575 2.503480 3.538347 3.407028 2.931663 9 O 3.407027 3.538343 2.503478 1.220575 4.535527 10 C 3.768212 2.915264 2.162298 2.830632 3.616665 11 C 3.397987 3.048238 2.706248 2.891646 3.895743 12 C 2.891621 2.706250 3.048231 3.397943 3.377480 13 C 2.830552 2.162283 2.915286 3.768186 2.399385 14 H 4.460665 3.666387 2.560689 2.958964 4.403157 15 H 3.901300 3.864224 3.376173 3.082491 4.817484 16 H 3.082456 3.376180 3.864193 3.901204 4.054612 17 H 2.958838 2.560674 3.666400 4.460606 2.489881 18 C 3.896405 2.727786 3.096161 4.318995 2.665914 19 H 4.043208 2.721333 3.260334 4.643805 2.232148 20 H 4.845437 3.795969 4.194237 5.350502 3.667151 21 C 4.318944 3.096081 2.727792 3.896451 3.348976 22 H 5.350489 4.194178 3.795968 4.845498 4.420676 23 H 4.643658 3.260147 2.721266 4.043204 3.340122 6 7 8 9 10 6 H 0.000000 7 O 3.343819 0.000000 8 O 4.535535 2.234867 0.000000 9 O 2.931655 2.234863 4.439199 0.000000 10 C 2.399376 3.715664 4.840329 3.373241 0.000000 11 C 3.377458 3.312499 4.269088 3.467339 1.393042 12 C 3.895750 3.312449 3.467311 4.269040 2.394448 13 C 3.616727 3.715594 3.373129 4.840310 2.714526 14 H 2.489840 4.113089 5.602991 3.113293 1.102365 15 H 4.054564 3.456586 4.704460 3.315794 2.172310 16 H 4.817466 3.456485 3.315770 4.704340 3.395450 17 H 4.403221 4.112968 3.113108 5.602934 3.805950 18 C 3.349116 4.677565 4.624283 5.305265 2.521112 19 H 3.340395 4.982365 4.723398 5.698442 3.292992 20 H 4.420806 5.653360 5.437587 6.292624 3.260269 21 C 2.665944 4.677571 5.305189 4.624377 1.490543 22 H 3.667136 5.653403 6.292595 5.437696 2.120594 23 H 2.232128 4.982298 5.698265 4.723469 2.151884 11 12 13 14 15 11 C 0.000000 12 C 1.397226 0.000000 13 C 2.394446 1.393044 0.000000 14 H 2.165691 3.394202 3.805951 0.000000 15 H 1.100635 2.171804 3.395452 2.506298 0.000000 16 H 2.171803 1.100635 2.172315 4.306481 2.508779 17 H 3.394203 2.165694 1.102365 4.888533 4.306487 18 C 2.891675 2.496759 1.490544 3.512279 3.987873 19 H 3.834234 3.391653 2.151888 4.173685 4.932141 20 H 3.473831 2.985138 2.120592 4.218093 4.504927 21 C 2.496766 2.891691 2.521112 2.211499 3.475959 22 H 2.985196 3.473923 3.260326 2.597757 3.824559 23 H 3.391637 3.834201 3.292933 2.496107 4.310883 16 17 18 19 20 16 H 0.000000 17 H 2.506308 0.000000 18 C 3.475955 2.211505 0.000000 19 H 4.310893 2.496086 1.122453 0.000000 20 H 3.824508 2.597795 1.126123 1.800969 0.000000 21 C 3.987891 3.512275 1.523023 2.178486 2.170010 22 H 4.505036 4.218152 2.170011 2.900718 2.259188 23 H 4.932104 4.173612 2.178478 2.288794 2.900764 21 22 23 21 C 0.000000 22 H 1.126122 0.000000 23 H 1.122450 1.800967 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 -1.466743 1.139641 -0.243393 2 6 0 -0.277182 0.704218 -1.026392 3 6 0 -0.277217 -0.704252 -1.026388 4 6 0 -1.466797 -1.139606 -0.243383 5 1 0 0.142344 1.348904 -1.802843 6 1 0 0.142272 -1.348974 -1.802830 7 8 0 -2.154741 0.000035 0.218316 8 8 0 -1.949042 2.219631 0.057960 9 8 0 -1.949155 -2.219568 0.057976 10 6 0 1.303245 -1.357281 0.296951 11 6 0 0.845567 -0.698660 1.435949 12 6 0 0.845538 0.698566 1.435976 13 6 0 1.303210 1.357245 0.297007 14 1 0 1.153141 -2.444285 0.191598 15 1 0 0.348293 -1.254463 2.245393 16 1 0 0.348229 1.254316 2.245434 17 1 0 1.153071 2.444248 0.191689 18 6 0 2.401716 0.761524 -0.515473 19 1 0 2.352823 1.144465 -1.569449 20 1 0 3.376177 1.129577 -0.087554 21 6 0 2.401703 -0.761499 -0.515546 22 1 0 3.376190 -1.129611 -0.087739 23 1 0 2.352724 -1.144329 -1.569556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577960 0.8582731 0.6510464 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RAM1|ZDO|C10H10O3|DD611|06-Dec-2013 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card R equired||0,1|C,1.466743,-1.139641,-0.243393|C,0.277182,-0.704218,-1.02 6392|C,0.277217,0.704252,-1.026388|C,1.466797,1.139606,-0.243383|H,-0. 142344,-1.348904,-1.802843|H,-0.142272,1.348974,-1.80283|O,2.154741,-0 .000035,0.218316|O,1.949042,-2.219631,0.05796|O,1.949155,2.219568,0.05 7976|C,-1.303245,1.357281,0.296951|C,-0.845567,0.69866,1.435949|C,-0.8 45538,-0.698566,1.435976|C,-1.30321,-1.357245,0.297007|H,-1.153141,2.4 44285,0.191598|H,-0.348293,1.254463,2.245393|H,-0.348229,-1.254316,2.2 45434|H,-1.153071,-2.444248,0.191689|C,-2.401716,-0.761524,-0.515473|H ,-2.352823,-1.144465,-1.569449|H,-3.376177,-1.129577,-0.087554|C,-2.40 1703,0.761499,-0.515546|H,-3.37619,1.129611,-0.087739|H,-2.352724,1.14 4329,-1.569556||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD= 8.968e-009|RMSF=1.440e-005|Dipole=-2.3042344,0.0000499,-0.7585745|Pola r=0.,0.,0.,0.,0.,0.|PG=C01 [X(C10H10O3)]||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 13:43:10 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\KM\ENDO TS 1st tttrrryyy.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.466743,-1.139641,-0.243393 C,0,0.277182,-0.704218,-1.026392 C,0,0.277217,0.704252,-1.026388 C,0,1.466797,1.139606,-0.243383 H,0,-0.142344,-1.348904,-1.802843 H,0,-0.142272,1.348974,-1.80283 O,0,2.154741,-0.000035,0.218316 O,0,1.949042,-2.219631,0.05796 O,0,1.949155,2.219568,0.057976 C,0,-1.303245,1.357281,0.296951 C,0,-0.845567,0.69866,1.435949 C,0,-0.845538,-0.698566,1.435976 C,0,-1.30321,-1.357245,0.297007 H,0,-1.153141,2.444285,0.191598 H,0,-0.348293,1.254463,2.245393 H,0,-0.348229,-1.254316,2.245434 H,0,-1.153071,-2.444248,0.191689 C,0,-2.401716,-0.761524,-0.515473 H,0,-2.352823,-1.144465,-1.569449 H,0,-3.376177,-1.129577,-0.087554 C,0,-2.401703,0.761499,-0.515546 H,0,-3.37619,1.129611,-0.087739 H,0,-2.352724,1.144329,-1.569556 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.409 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4085 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.1623 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4892 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.1623 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.409 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.2206 calculate D2E/DX2 analytically ! ! R12 R(5,19) 2.2321 calculate D2E/DX2 analytically ! ! R13 R(6,23) 2.2321 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.393 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.1024 calculate D2E/DX2 analytically ! ! R16 R(10,21) 1.4905 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3972 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.1006 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.393 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.1006 calculate D2E/DX2 analytically ! ! R21 R(13,17) 1.1024 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.4905 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1225 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1261 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.523 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1261 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1225 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.0172 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 134.7614 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 116.2193 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.9996 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.5095 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 100.0045 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 126.1485 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 107.5792 calculate D2E/DX2 analytically ! ! A9 A(5,2,13) 88.6311 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 106.9994 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 126.1492 calculate D2E/DX2 analytically ! ! A12 A(2,3,10) 107.5772 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 120.5091 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 100.008 calculate D2E/DX2 analytically ! ! A15 A(6,3,10) 88.6297 calculate D2E/DX2 analytically ! ! A16 A(3,4,7) 109.0175 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 134.7614 calculate D2E/DX2 analytically ! ! A18 A(7,4,9) 116.219 calculate D2E/DX2 analytically ! ! A19 A(2,5,19) 104.5852 calculate D2E/DX2 analytically ! ! A20 A(3,6,23) 104.582 calculate D2E/DX2 analytically ! ! A21 A(1,7,4) 107.9636 calculate D2E/DX2 analytically ! ! A22 A(3,10,11) 96.7461 calculate D2E/DX2 analytically ! ! A23 A(3,10,14) 98.0353 calculate D2E/DX2 analytically ! ! A24 A(3,10,21) 94.8376 calculate D2E/DX2 analytically ! ! A25 A(11,10,14) 119.9742 calculate D2E/DX2 analytically ! ! A26 A(11,10,21) 119.923 calculate D2E/DX2 analytically ! ! A27 A(14,10,21) 116.2565 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 118.2172 calculate D2E/DX2 analytically ! ! A29 A(10,11,15) 120.7305 calculate D2E/DX2 analytically ! ! A30 A(12,11,15) 120.3287 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 118.217 calculate D2E/DX2 analytically ! ! A32 A(11,12,16) 120.3287 calculate D2E/DX2 analytically ! ! A33 A(13,12,16) 120.7309 calculate D2E/DX2 analytically ! ! A34 A(2,13,12) 96.7468 calculate D2E/DX2 analytically ! ! A35 A(2,13,17) 98.0352 calculate D2E/DX2 analytically ! ! A36 A(2,13,18) 94.8378 calculate D2E/DX2 analytically ! ! A37 A(12,13,17) 119.9743 calculate D2E/DX2 analytically ! ! A38 A(12,13,18) 119.9223 calculate D2E/DX2 analytically ! ! A39 A(17,13,18) 116.2568 calculate D2E/DX2 analytically ! ! A40 A(13,18,19) 110.083 calculate D2E/DX2 analytically ! ! A41 A(13,18,20) 107.4561 calculate D2E/DX2 analytically ! ! A42 A(13,18,21) 113.5586 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 106.4394 calculate D2E/DX2 analytically ! ! A44 A(19,18,21) 109.9451 calculate D2E/DX2 analytically ! ! A45 A(20,18,21) 109.0782 calculate D2E/DX2 analytically ! ! A46 A(5,19,18) 99.937 calculate D2E/DX2 analytically ! ! A47 A(10,21,18) 113.5587 calculate D2E/DX2 analytically ! ! A48 A(10,21,22) 107.4564 calculate D2E/DX2 analytically ! ! A49 A(10,21,23) 110.0829 calculate D2E/DX2 analytically ! ! A50 A(18,21,22) 109.0782 calculate D2E/DX2 analytically ! ! A51 A(18,21,23) 109.9446 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 106.4394 calculate D2E/DX2 analytically ! ! A53 A(6,23,21) 99.94 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 0.3187 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) 153.9703 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,13) -111.6829 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -179.1098 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) -25.4581 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,13) 68.8887 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,4) -0.5181 calculate D2E/DX2 analytically ! ! D8 D(8,1,7,4) 179.0295 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0002 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,6) 151.7356 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,10) -106.7068 calculate D2E/DX2 analytically ! ! D12 D(5,2,3,4) -151.7359 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) -0.0001 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,10) 101.5575 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,4) 106.7034 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,6) -101.5608 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,10) -0.0032 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,19) 139.6039 calculate D2E/DX2 analytically ! ! D19 D(3,2,5,19) -72.1063 calculate D2E/DX2 analytically ! ! D20 D(13,2,5,19) 38.79 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,12) 54.026 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,17) -67.6277 calculate D2E/DX2 analytically ! ! D23 D(1,2,13,18) 174.9641 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,12) -57.5239 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,17) -179.1776 calculate D2E/DX2 analytically ! ! D26 D(3,2,13,18) 63.4141 calculate D2E/DX2 analytically ! ! D27 D(5,2,13,12) 174.7865 calculate D2E/DX2 analytically ! ! D28 D(5,2,13,17) 53.1328 calculate D2E/DX2 analytically ! ! D29 D(5,2,13,18) -64.2754 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,7) -0.3184 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,9) 179.1094 calculate D2E/DX2 analytically ! ! D32 D(6,3,4,7) -153.9704 calculate D2E/DX2 analytically ! ! D33 D(6,3,4,9) 25.4574 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,7) 111.6823 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,9) -68.8899 calculate D2E/DX2 analytically ! ! D36 D(2,3,6,23) 72.0978 calculate D2E/DX2 analytically ! ! D37 D(4,3,6,23) -139.6123 calculate D2E/DX2 analytically ! ! D38 D(10,3,6,23) -38.7951 calculate D2E/DX2 analytically ! ! D39 D(2,3,10,11) 57.5294 calculate D2E/DX2 analytically ! ! D40 D(2,3,10,14) 179.1828 calculate D2E/DX2 analytically ! ! D41 D(2,3,10,21) -63.4093 calculate D2E/DX2 analytically ! ! D42 D(4,3,10,11) -54.0211 calculate D2E/DX2 analytically ! ! D43 D(4,3,10,14) 67.6323 calculate D2E/DX2 analytically ! ! D44 D(4,3,10,21) -174.9598 calculate D2E/DX2 analytically ! ! D45 D(6,3,10,11) -174.7813 calculate D2E/DX2 analytically ! ! D46 D(6,3,10,14) -53.1278 calculate D2E/DX2 analytically ! ! D47 D(6,3,10,21) 64.28 calculate D2E/DX2 analytically ! ! D48 D(3,4,7,1) 0.518 calculate D2E/DX2 analytically ! ! D49 D(9,4,7,1) -179.0292 calculate D2E/DX2 analytically ! ! D50 D(2,5,19,18) -20.1228 calculate D2E/DX2 analytically ! ! D51 D(3,6,23,21) 20.1335 calculate D2E/DX2 analytically ! ! D52 D(3,10,11,12) -65.8829 calculate D2E/DX2 analytically ! ! D53 D(3,10,11,15) 104.4034 calculate D2E/DX2 analytically ! ! D54 D(14,10,11,12) -169.222 calculate D2E/DX2 analytically ! ! D55 D(14,10,11,15) 1.0643 calculate D2E/DX2 analytically ! ! D56 D(21,10,11,12) 33.676 calculate D2E/DX2 analytically ! ! D57 D(21,10,11,15) -156.0376 calculate D2E/DX2 analytically ! ! D58 D(3,10,21,18) 68.4379 calculate D2E/DX2 analytically ! ! D59 D(3,10,21,22) -170.8376 calculate D2E/DX2 analytically ! ! D60 D(3,10,21,23) -55.3167 calculate D2E/DX2 analytically ! ! D61 D(11,10,21,18) -32.2076 calculate D2E/DX2 analytically ! ! D62 D(11,10,21,22) 88.5168 calculate D2E/DX2 analytically ! ! D63 D(11,10,21,23) -155.9623 calculate D2E/DX2 analytically ! ! D64 D(14,10,21,18) 169.8679 calculate D2E/DX2 analytically ! ! D65 D(14,10,21,22) -69.4076 calculate D2E/DX2 analytically ! ! D66 D(14,10,21,23) 46.1133 calculate D2E/DX2 analytically ! ! D67 D(10,11,12,13) -0.001 calculate D2E/DX2 analytically ! ! D68 D(10,11,12,16) 170.3259 calculate D2E/DX2 analytically ! ! D69 D(15,11,12,13) -170.3278 calculate D2E/DX2 analytically ! ! D70 D(15,11,12,16) -0.0008 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,2) 65.883 calculate D2E/DX2 analytically ! ! D72 D(11,12,13,17) 169.2224 calculate D2E/DX2 analytically ! ! D73 D(11,12,13,18) -33.6766 calculate D2E/DX2 analytically ! ! D74 D(16,12,13,2) -104.4034 calculate D2E/DX2 analytically ! ! D75 D(16,12,13,17) -1.064 calculate D2E/DX2 analytically ! ! D76 D(16,12,13,18) 156.037 calculate D2E/DX2 analytically ! ! D77 D(2,13,18,19) 55.3222 calculate D2E/DX2 analytically ! ! D78 D(2,13,18,20) 170.843 calculate D2E/DX2 analytically ! ! D79 D(2,13,18,21) -68.4329 calculate D2E/DX2 analytically ! ! D80 D(12,13,18,19) 155.9687 calculate D2E/DX2 analytically ! ! D81 D(12,13,18,20) -88.5106 calculate D2E/DX2 analytically ! ! D82 D(12,13,18,21) 32.2135 calculate D2E/DX2 analytically ! ! D83 D(17,13,18,19) -46.1078 calculate D2E/DX2 analytically ! ! D84 D(17,13,18,20) 69.4129 calculate D2E/DX2 analytically ! ! D85 D(17,13,18,21) -169.863 calculate D2E/DX2 analytically ! ! D86 D(13,18,19,5) -33.8061 calculate D2E/DX2 analytically ! ! D87 D(20,18,19,5) -149.9666 calculate D2E/DX2 analytically ! ! D88 D(21,18,19,5) 92.0245 calculate D2E/DX2 analytically ! ! D89 D(13,18,21,10) -0.0039 calculate D2E/DX2 analytically ! ! D90 D(13,18,21,22) -119.811 calculate D2E/DX2 analytically ! ! D91 D(13,18,21,23) 123.8259 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,10) -123.8342 calculate D2E/DX2 analytically ! ! D93 D(19,18,21,22) 116.3588 calculate D2E/DX2 analytically ! ! D94 D(19,18,21,23) -0.0043 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,10) 119.8026 calculate D2E/DX2 analytically ! ! D96 D(20,18,21,22) -0.0045 calculate D2E/DX2 analytically ! ! D97 D(20,18,21,23) -116.3676 calculate D2E/DX2 analytically ! ! D98 D(10,21,23,6) 33.7995 calculate D2E/DX2 analytically ! ! D99 D(18,21,23,6) -92.0309 calculate D2E/DX2 analytically ! ! D100 D(22,21,23,6) 149.9603 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 1.466743 -1.139641 -0.243393 2 6 0 0.277182 -0.704218 -1.026392 3 6 0 0.277217 0.704252 -1.026388 4 6 0 1.466797 1.139606 -0.243383 5 1 0 -0.142344 -1.348904 -1.802843 6 1 0 -0.142272 1.348974 -1.802830 7 8 0 2.154741 -0.000035 0.218316 8 8 0 1.949042 -2.219631 0.057960 9 8 0 1.949155 2.219568 0.057976 10 6 0 -1.303245 1.357281 0.296951 11 6 0 -0.845567 0.698660 1.435949 12 6 0 -0.845538 -0.698566 1.435976 13 6 0 -1.303210 -1.357245 0.297007 14 1 0 -1.153141 2.444285 0.191598 15 1 0 -0.348293 1.254463 2.245393 16 1 0 -0.348229 -1.254316 2.245434 17 1 0 -1.153071 -2.444248 0.191689 18 6 0 -2.401716 -0.761524 -0.515473 19 1 0 -2.352823 -1.144465 -1.569449 20 1 0 -3.376177 -1.129577 -0.087554 21 6 0 -2.401703 0.761499 -0.515546 22 1 0 -3.376190 1.129611 -0.087739 23 1 0 -2.352724 1.144329 -1.569556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489206 0.000000 3 C 2.329806 1.408470 0.000000 4 C 2.279247 2.329801 1.489205 0.000000 5 H 2.250519 1.092931 2.234807 3.348721 0.000000 6 H 3.348728 2.234814 1.092932 2.250514 2.697878 7 O 1.408978 2.360169 2.360170 1.408976 3.343820 8 O 1.220575 2.503480 3.538347 3.407028 2.931663 9 O 3.407027 3.538343 2.503478 1.220575 4.535527 10 C 3.768212 2.915264 2.162298 2.830632 3.616665 11 C 3.397987 3.048238 2.706248 2.891646 3.895743 12 C 2.891621 2.706250 3.048231 3.397943 3.377480 13 C 2.830552 2.162283 2.915286 3.768186 2.399385 14 H 4.460665 3.666387 2.560689 2.958964 4.403157 15 H 3.901300 3.864224 3.376173 3.082491 4.817484 16 H 3.082456 3.376180 3.864193 3.901204 4.054612 17 H 2.958838 2.560674 3.666400 4.460606 2.489881 18 C 3.896405 2.727786 3.096161 4.318995 2.665914 19 H 4.043208 2.721333 3.260334 4.643805 2.232148 20 H 4.845437 3.795969 4.194237 5.350502 3.667151 21 C 4.318944 3.096081 2.727792 3.896451 3.348976 22 H 5.350489 4.194178 3.795968 4.845498 4.420676 23 H 4.643658 3.260147 2.721266 4.043204 3.340122 6 7 8 9 10 6 H 0.000000 7 O 3.343819 0.000000 8 O 4.535535 2.234867 0.000000 9 O 2.931655 2.234863 4.439199 0.000000 10 C 2.399376 3.715664 4.840329 3.373241 0.000000 11 C 3.377458 3.312499 4.269088 3.467339 1.393042 12 C 3.895750 3.312449 3.467311 4.269040 2.394448 13 C 3.616727 3.715594 3.373129 4.840310 2.714526 14 H 2.489840 4.113089 5.602991 3.113293 1.102365 15 H 4.054564 3.456586 4.704460 3.315794 2.172310 16 H 4.817466 3.456485 3.315770 4.704340 3.395450 17 H 4.403221 4.112968 3.113108 5.602934 3.805950 18 C 3.349116 4.677565 4.624283 5.305265 2.521112 19 H 3.340395 4.982365 4.723398 5.698442 3.292992 20 H 4.420806 5.653360 5.437587 6.292624 3.260269 21 C 2.665944 4.677571 5.305189 4.624377 1.490543 22 H 3.667136 5.653403 6.292595 5.437696 2.120594 23 H 2.232128 4.982298 5.698265 4.723469 2.151884 11 12 13 14 15 11 C 0.000000 12 C 1.397226 0.000000 13 C 2.394446 1.393044 0.000000 14 H 2.165691 3.394202 3.805951 0.000000 15 H 1.100635 2.171804 3.395452 2.506298 0.000000 16 H 2.171803 1.100635 2.172315 4.306481 2.508779 17 H 3.394203 2.165694 1.102365 4.888533 4.306487 18 C 2.891675 2.496759 1.490544 3.512279 3.987873 19 H 3.834234 3.391653 2.151888 4.173685 4.932141 20 H 3.473831 2.985138 2.120592 4.218093 4.504927 21 C 2.496766 2.891691 2.521112 2.211499 3.475959 22 H 2.985196 3.473923 3.260326 2.597757 3.824559 23 H 3.391637 3.834201 3.292933 2.496107 4.310883 16 17 18 19 20 16 H 0.000000 17 H 2.506308 0.000000 18 C 3.475955 2.211505 0.000000 19 H 4.310893 2.496086 1.122453 0.000000 20 H 3.824508 2.597795 1.126123 1.800969 0.000000 21 C 3.987891 3.512275 1.523023 2.178486 2.170010 22 H 4.505036 4.218152 2.170011 2.900718 2.259188 23 H 4.932104 4.173612 2.178478 2.288794 2.900764 21 22 23 21 C 0.000000 22 H 1.126122 0.000000 23 H 1.122450 1.800967 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 -1.466743 1.139641 -0.243393 2 6 0 -0.277182 0.704218 -1.026392 3 6 0 -0.277217 -0.704252 -1.026388 4 6 0 -1.466797 -1.139606 -0.243383 5 1 0 0.142344 1.348904 -1.802843 6 1 0 0.142272 -1.348974 -1.802830 7 8 0 -2.154741 0.000035 0.218316 8 8 0 -1.949042 2.219631 0.057960 9 8 0 -1.949155 -2.219568 0.057976 10 6 0 1.303245 -1.357281 0.296951 11 6 0 0.845567 -0.698660 1.435949 12 6 0 0.845538 0.698566 1.435976 13 6 0 1.303210 1.357245 0.297007 14 1 0 1.153141 -2.444285 0.191598 15 1 0 0.348293 -1.254463 2.245393 16 1 0 0.348229 1.254316 2.245434 17 1 0 1.153071 2.444248 0.191689 18 6 0 2.401716 0.761524 -0.515473 19 1 0 2.352823 1.144465 -1.569449 20 1 0 3.376177 1.129577 -0.087554 21 6 0 2.401703 -0.761499 -0.515546 22 1 0 3.376190 -1.129611 -0.087739 23 1 0 2.352724 -1.144329 -1.569556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577960 0.8582731 0.6510464 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6347346963 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\KM\ENDO TS 1st tttrrryyy.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) = -0.515047795691E-01 A.U. after 2 cycles NFock= 1 Conv=0.23D-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 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=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.36D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 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 -- -1.55278 -1.45884 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18304 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02871 0.05602 0.06851 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678881 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206905 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206909 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678882 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826733 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.258669 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265284 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265283 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083394 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150368 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150368 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.083399 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861270 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847274 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847272 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861267 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140043 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909892 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900621 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140043 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900620 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909893 Mulliken charges: 1 1 C 0.321119 2 C -0.206905 3 C -0.206909 4 C 0.321118 5 H 0.173267 6 H 0.173268 7 O -0.258669 8 O -0.265284 9 O -0.265283 10 C -0.083394 11 C -0.150368 12 C -0.150368 13 C -0.083399 14 H 0.138730 15 H 0.152726 16 H 0.152728 17 H 0.138733 18 C -0.140043 19 H 0.090108 20 H 0.099379 21 C -0.140043 22 H 0.099380 23 H 0.090107 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321119 2 C -0.033638 3 C -0.033641 4 C 0.321118 7 O -0.258669 8 O -0.265284 9 O -0.265283 10 C 0.055336 11 C 0.002359 12 C 0.002360 13 C 0.055334 18 C 0.049445 21 C 0.049445 APT charges: 1 1 C 1.114927 2 C -0.150763 3 C -0.150775 4 C 1.114930 5 H 0.116817 6 H 0.116818 7 O -0.809708 8 O -0.710991 9 O -0.710993 10 C -0.066412 11 C -0.189039 12 C -0.189026 13 C -0.066432 14 H 0.098171 15 H 0.147455 16 H 0.147457 17 H 0.098175 18 C -0.041886 19 H 0.036086 20 H 0.050497 21 C -0.041895 22 H 0.050500 23 H 0.036085 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.114927 2 C -0.033946 3 C -0.033957 4 C 1.114930 7 O -0.809708 8 O -0.710991 9 O -0.710993 10 C 0.031760 11 C -0.041584 12 C -0.041569 13 C 0.031743 18 C 0.044697 21 C 0.044690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8568 Y= -0.0001 Z= -1.9281 Tot= 6.1660 N-N= 4.686347346963D+02 E-N=-8.394727182660D+02 KE=-4.711728769455D+01 Exact polarizability: 98.580 0.000 121.589 0.846 0.000 82.628 Approx polarizability: 66.320 0.001 116.025 0.811 0.000 72.228 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 --- -806.4728 -1.9243 -0.8120 -0.0104 0.1975 0.4188 Low frequencies --- 1.7566 62.5148 111.7691 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5046759 23.5584492 8.9799665 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 -- -806.4728 62.5148 111.7691 Red. masses -- 6.7031 4.3354 6.8015 Frc consts -- 2.5687 0.0100 0.0501 IR Inten -- 71.4785 1.5352 3.4354 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.02 -0.02 0.08 0.11 0.00 0.01 2 6 0.23 0.12 0.23 -0.02 0.06 0.03 -0.01 0.00 -0.17 3 6 0.23 -0.12 0.23 0.02 0.06 -0.03 -0.01 0.00 -0.17 4 6 0.02 0.00 -0.01 0.02 -0.02 -0.08 0.11 0.00 0.01 5 1 -0.28 -0.12 -0.26 -0.09 0.10 0.03 -0.04 0.01 -0.17 6 1 -0.28 0.12 -0.26 0.09 0.10 -0.03 -0.04 -0.01 -0.17 7 8 0.02 0.00 -0.03 0.00 -0.07 0.00 0.17 0.00 0.10 8 8 -0.01 0.00 0.00 -0.03 -0.06 0.19 0.20 0.01 0.15 9 8 -0.01 0.00 0.00 0.03 -0.06 -0.19 0.20 -0.01 0.15 10 6 -0.24 0.07 -0.25 -0.09 0.03 0.12 -0.13 0.00 -0.05 11 6 -0.02 0.09 0.06 -0.06 0.16 0.06 -0.27 0.00 -0.11 12 6 -0.02 -0.09 0.06 0.06 0.16 -0.06 -0.27 0.00 -0.11 13 6 -0.24 -0.07 -0.25 0.09 0.03 -0.12 -0.13 0.00 -0.05 14 1 -0.06 0.02 -0.03 -0.18 0.04 0.19 -0.12 0.00 -0.07 15 1 0.22 -0.05 0.10 -0.11 0.27 0.09 -0.38 0.00 -0.17 16 1 0.22 0.05 0.10 0.11 0.27 -0.09 -0.38 0.00 -0.17 17 1 -0.06 -0.02 -0.03 0.18 0.04 -0.19 -0.12 0.00 -0.07 18 6 0.01 0.00 0.00 0.01 -0.11 -0.11 -0.04 0.00 0.07 19 1 0.08 -0.01 -0.01 -0.07 -0.27 -0.17 0.06 0.00 0.06 20 1 -0.04 0.02 0.08 0.06 -0.07 -0.25 -0.09 0.00 0.17 21 6 0.01 0.00 0.00 -0.01 -0.11 0.11 -0.04 0.00 0.07 22 1 -0.04 -0.02 0.08 -0.06 -0.07 0.25 -0.09 0.00 0.17 23 1 0.08 0.01 -0.01 0.07 -0.27 0.17 0.06 0.00 0.06 4 5 6 A A A Frequencies -- 113.6495 166.4306 188.1891 Red. masses -- 7.1837 15.5218 2.2268 Frc consts -- 0.0547 0.2533 0.0465 IR Inten -- 0.2329 0.9942 0.4158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 -0.02 0.07 0.00 0.08 -0.01 0.03 0.00 2 6 -0.02 0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 3 6 0.02 0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 4 6 0.11 0.08 0.02 0.07 0.00 0.08 0.01 0.03 0.00 5 1 -0.02 0.26 0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 6 1 0.02 0.26 -0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 7 8 0.00 0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 8 8 -0.32 0.02 -0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 9 8 0.32 0.02 0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 10 6 -0.11 -0.07 -0.06 -0.02 0.00 0.00 0.09 -0.05 0.03 11 6 -0.07 -0.08 -0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 12 6 0.07 -0.08 0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 13 6 0.11 -0.07 0.06 -0.02 0.00 0.00 -0.09 -0.05 -0.03 14 1 -0.24 -0.05 -0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 15 1 -0.15 -0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 16 1 0.15 -0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 17 1 0.24 -0.05 0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 18 6 0.02 -0.14 -0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 19 1 -0.06 -0.16 -0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 20 1 0.07 -0.16 -0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 21 6 -0.02 -0.14 0.02 -0.01 0.00 0.02 0.13 0.01 0.12 22 1 -0.07 -0.16 0.11 -0.01 0.00 0.04 0.11 0.24 0.37 23 1 0.06 -0.16 0.02 0.01 0.00 0.02 0.38 -0.17 0.18 7 8 9 A A A Frequencies -- 221.7929 241.4838 340.3717 Red. masses -- 4.0735 3.2176 3.0423 Frc consts -- 0.1181 0.1105 0.2077 IR Inten -- 4.6958 0.6162 0.4188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 2 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 3 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 4 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 5 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 6 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 7 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 8 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 9 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 10 6 0.10 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 11 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 12 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 13 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 14 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 15 1 -0.24 0.00 -0.26 0.23 0.00 0.17 -0.31 0.00 -0.14 16 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 -0.31 0.00 -0.14 17 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 18 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 19 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 20 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.33 21 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 22 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 0.03 0.00 -0.33 23 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 10 11 12 A A A Frequencies -- 392.3001 447.5381 492.3707 Red. masses -- 10.8520 7.7042 2.1134 Frc consts -- 0.9840 0.9092 0.3019 IR Inten -- 18.4925 0.2195 0.3118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 2 6 -0.17 -0.02 0.10 0.20 0.02 0.32 0.00 0.01 0.02 3 6 -0.17 0.02 0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 4 6 -0.14 0.01 0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 5 1 -0.20 0.01 0.11 0.09 0.18 0.37 0.03 0.05 0.07 6 1 -0.20 -0.01 0.11 -0.09 0.18 -0.37 -0.03 0.05 -0.07 7 8 -0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 8 8 0.32 0.28 -0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 9 8 0.32 -0.28 -0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 10 6 -0.03 0.01 -0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 11 6 0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 0.08 12 6 0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 13 6 -0.03 -0.01 -0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 14 1 -0.10 0.02 -0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 15 1 0.07 0.00 -0.01 -0.11 0.06 -0.02 0.53 -0.06 0.26 16 1 0.07 0.00 -0.01 0.11 0.06 0.02 -0.53 -0.06 -0.26 17 1 -0.10 -0.02 -0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 18 6 0.05 0.00 0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 19 1 0.17 0.01 0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 20 1 -0.01 0.00 0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 21 6 0.05 0.00 0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 22 1 -0.01 0.00 0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 23 1 0.17 -0.01 0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 13 14 15 A A A Frequencies -- 549.6436 583.2002 600.5797 Red. masses -- 6.4137 5.5388 5.4339 Frc consts -- 1.1416 1.1100 1.1548 IR Inten -- 11.8637 0.8257 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 2 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 3 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 4 6 -0.23 0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 5 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 6 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 7 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 8 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 9 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 10 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 0.05 0.31 0.02 11 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 12 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 13 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 14 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 0.07 0.30 0.00 15 1 0.05 -0.02 0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 16 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 17 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 18 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 19 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 20 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 21 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 22 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 23 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 16 17 18 A A A Frequencies -- 677.8665 698.3256 732.2615 Red. masses -- 7.2709 12.1330 5.8989 Frc consts -- 1.9685 3.4861 1.8636 IR Inten -- 6.6350 1.3962 5.9358 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 0.36 0.06 0.39 0.06 0.09 0.05 0.31 2 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 3 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 4 6 0.26 0.04 0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 5 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 6 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 0.41 -0.19 0.20 7 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 0.02 0.00 8 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 9 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 10 6 -0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 -0.02 11 6 -0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 12 6 -0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 13 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 14 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 15 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 16 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 17 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 18 6 0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 19 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 20 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 21 6 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 22 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 23 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 19 20 21 A A A Frequencies -- 773.3717 800.3727 801.8489 Red. masses -- 6.3596 1.2577 1.1394 Frc consts -- 2.2411 0.4747 0.4316 IR Inten -- 2.2997 1.1051 62.3762 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.01 0.27 -0.24 0.01 -0.02 0.02 0.01 -0.01 0.03 3 6 -0.01 0.27 0.24 0.01 0.02 0.02 0.01 0.01 0.03 4 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.19 0.26 -0.34 0.23 0.03 0.19 0.07 -0.01 0.05 6 1 0.19 0.26 0.34 0.23 -0.03 0.19 0.07 0.01 0.05 7 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 8 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.02 0.01 0.00 0.04 0.00 -0.01 0.00 0.00 11 6 0.00 -0.03 0.02 0.01 -0.01 0.02 0.06 -0.01 0.01 12 6 0.00 -0.03 -0.02 0.01 0.01 0.02 0.06 0.01 0.01 13 6 -0.02 0.02 -0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 14 1 -0.13 0.05 -0.12 -0.07 0.05 -0.03 -0.39 0.08 -0.27 15 1 -0.04 -0.03 -0.01 -0.12 -0.02 -0.07 -0.40 0.06 -0.22 16 1 0.04 -0.03 0.01 -0.12 0.02 -0.07 -0.40 -0.06 -0.22 17 1 0.13 0.05 0.12 -0.07 -0.05 -0.03 -0.39 -0.08 -0.27 18 6 -0.02 -0.01 0.00 -0.05 0.00 -0.08 0.00 0.01 0.02 19 1 0.03 0.00 0.01 0.35 0.26 0.02 -0.13 -0.08 -0.01 20 1 -0.04 -0.01 0.06 -0.11 -0.24 0.34 0.03 0.08 -0.12 21 6 0.02 -0.01 0.00 -0.05 0.00 -0.08 0.00 -0.01 0.02 22 1 0.04 -0.01 -0.06 -0.11 0.24 0.34 0.03 -0.08 -0.12 23 1 -0.03 0.00 -0.01 0.35 -0.26 0.02 -0.13 0.08 -0.01 22 23 24 A A A Frequencies -- 879.7166 895.8200 973.9978 Red. masses -- 1.5254 1.1395 1.5954 Frc consts -- 0.6955 0.5388 0.8917 IR Inten -- 1.6616 15.7543 0.1916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 3 6 0.01 -0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 4 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 5 1 0.02 -0.06 0.00 0.35 0.09 0.31 -0.30 -0.15 -0.31 6 1 -0.02 -0.06 -0.01 0.35 -0.09 0.31 0.30 -0.15 0.31 7 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 8 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.02 0.08 0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 11 6 0.01 -0.04 0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 12 6 -0.01 -0.04 -0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 13 6 -0.02 0.08 -0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 14 1 -0.45 0.18 -0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 15 1 -0.17 -0.01 -0.01 0.35 -0.05 0.18 -0.22 0.05 -0.21 16 1 0.17 -0.01 0.01 0.35 0.05 0.18 0.22 0.05 0.21 17 1 0.45 0.18 0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 18 6 -0.07 -0.02 -0.01 0.02 0.00 0.01 0.07 0.03 0.01 19 1 0.12 -0.02 -0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 20 1 -0.15 -0.02 0.19 0.01 0.11 -0.09 0.12 0.03 -0.14 21 6 0.07 -0.02 0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 22 1 0.15 -0.02 -0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 23 1 -0.12 -0.02 0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 25 26 27 A A A Frequencies -- 980.7521 982.8969 995.1554 Red. masses -- 1.3122 1.4263 1.8995 Frc consts -- 0.7437 0.8118 1.1083 IR Inten -- 1.7816 6.1714 0.0634 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 2 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 0.01 0.04 3 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 4 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 5 1 0.24 0.18 0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 6 1 0.24 -0.18 0.27 0.22 -0.11 0.22 0.33 -0.15 0.31 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 0.12 0.00 11 6 0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 12 6 0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 13 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 14 1 0.38 -0.05 0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 15 1 -0.19 0.01 -0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 16 1 -0.19 -0.01 -0.15 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 17 1 0.38 0.05 0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 18 6 -0.01 -0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 0.08 19 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 20 1 -0.07 0.16 -0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 21 6 -0.01 0.03 0.03 0.02 0.00 0.01 0.00 -0.04 -0.08 22 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 23 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 28 29 30 A A A Frequencies -- 1058.6728 1060.4200 1071.3535 Red. masses -- 2.1781 1.6519 1.9851 Frc consts -- 1.4383 1.0945 1.3424 IR Inten -- 1.7717 2.3223 7.1640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 2 6 0.03 0.01 -0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 3 6 0.03 -0.01 -0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 4 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 5 1 0.05 0.20 0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 6 1 0.05 -0.20 0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 7 8 -0.03 0.00 0.01 0.00 -0.06 0.00 0.00 0.17 0.00 8 8 -0.01 0.03 0.01 0.00 0.02 0.00 0.01 -0.06 0.00 9 8 -0.01 -0.03 0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 10 6 -0.07 -0.07 0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 11 6 -0.01 0.02 0.02 0.05 0.00 -0.04 0.02 0.00 0.00 12 6 -0.01 -0.02 0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 13 6 -0.07 0.07 0.02 0.04 0.04 0.04 0.04 -0.01 0.02 14 1 -0.25 -0.09 0.45 0.22 -0.01 0.08 0.04 -0.03 0.04 15 1 -0.09 0.16 0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 16 1 -0.09 -0.16 0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 17 1 -0.25 0.09 0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 18 6 0.10 0.14 -0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 19 1 0.08 0.18 -0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 20 1 0.08 0.17 -0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 21 6 0.10 -0.14 -0.07 0.01 -0.01 0.12 0.03 0.00 0.04 22 1 0.08 -0.17 -0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 23 1 0.08 -0.18 -0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 31 32 33 A A A Frequencies -- 1094.0920 1099.5567 1099.7006 Red. masses -- 1.5949 2.3410 1.7801 Frc consts -- 1.1249 1.6676 1.2684 IR Inten -- 5.1850 7.7903 13.9813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 2 6 0.11 0.03 -0.06 -0.12 0.01 0.10 0.04 0.02 0.01 3 6 0.11 -0.03 -0.06 -0.12 -0.01 0.10 -0.04 0.02 -0.01 4 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.01 0.00 5 1 -0.27 0.55 0.16 -0.43 0.42 0.28 -0.02 -0.12 -0.14 6 1 -0.27 -0.55 0.16 -0.43 -0.42 0.28 0.01 -0.12 0.14 7 8 -0.03 0.00 0.02 0.16 0.00 -0.10 0.00 -0.06 0.00 8 8 -0.02 0.05 0.02 0.04 -0.06 -0.02 0.00 0.02 0.00 9 8 -0.02 -0.05 0.02 0.04 0.06 -0.02 0.00 0.02 0.00 10 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 13 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 14 1 -0.03 0.03 -0.16 -0.03 0.00 0.05 0.05 -0.11 0.16 15 1 0.02 -0.03 -0.01 0.01 0.01 0.00 -0.14 0.34 0.19 16 1 0.02 0.03 -0.01 0.00 -0.02 0.01 0.14 0.34 -0.19 17 1 -0.03 -0.03 -0.16 -0.03 0.00 0.05 -0.05 -0.11 -0.16 18 6 -0.03 -0.03 0.02 0.01 0.02 -0.01 -0.10 0.01 0.02 19 1 -0.06 0.05 0.05 -0.01 0.03 0.00 -0.08 0.25 0.10 20 1 0.05 -0.19 -0.01 -0.01 0.03 0.03 -0.23 0.18 0.22 21 6 -0.03 0.03 0.02 0.01 -0.02 0.00 0.10 0.01 -0.02 22 1 0.05 0.19 -0.01 -0.01 -0.03 0.03 0.23 0.18 -0.22 23 1 -0.06 -0.05 0.05 -0.01 -0.03 0.01 0.08 0.25 -0.10 34 35 36 A A A Frequencies -- 1165.4702 1170.7517 1182.0051 Red. masses -- 1.2129 1.1503 1.2224 Frc consts -- 0.9707 0.9289 1.0062 IR Inten -- 1.6772 1.5674 0.7498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 6 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.04 0.02 -0.02 0.00 0.00 0.05 0.04 0.01 11 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 12 6 -0.02 0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 13 6 0.01 0.04 0.02 0.02 0.00 0.00 0.05 -0.04 0.01 14 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 15 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 0.13 -0.38 -0.25 16 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 17 1 0.05 0.03 -0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 18 6 0.00 0.00 -0.05 0.04 0.00 0.07 -0.04 0.02 0.02 19 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 -0.11 -0.03 20 1 -0.22 0.36 0.16 -0.16 0.51 0.07 -0.12 0.14 0.11 21 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 22 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 -0.12 -0.14 0.11 23 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 0.11 -0.03 37 38 39 A A A Frequencies -- 1201.5385 1204.0920 1208.8662 Red. masses -- 1.4135 1.1522 3.0467 Frc consts -- 1.2024 0.9843 2.6233 IR Inten -- 1.1207 33.8753 233.2155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 2 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 3 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 4 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 5 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.32 -0.33 -0.16 6 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.32 -0.33 0.16 7 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 8 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 9 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 10 6 0.03 0.08 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 11 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 12 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 13 6 0.03 -0.08 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 14 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.19 0.00 0.31 15 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.15 -0.08 16 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.15 0.08 17 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.19 0.00 -0.31 18 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 19 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 20 1 -0.13 0.11 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 21 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 22 1 -0.13 -0.11 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 23 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 40 41 42 A A A Frequencies -- 1240.4096 1306.5958 1335.6789 Red. masses -- 1.1165 2.8473 1.3216 Frc consts -- 1.0122 2.8640 1.3891 IR Inten -- 2.6920 10.9706 0.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.04 0.05 0.01 0.00 0.00 2 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 -0.01 0.01 0.01 3 6 0.02 0.01 0.00 -0.19 -0.08 0.16 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.08 -0.04 -0.05 -0.01 0.00 0.00 5 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 0.03 -0.04 -0.01 6 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 -0.03 -0.04 0.01 7 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 10 6 0.00 0.02 0.01 -0.02 0.00 0.00 -0.05 -0.02 0.06 11 6 0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.06 0.04 12 6 0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 0.06 -0.04 13 6 0.00 -0.02 0.01 0.02 0.00 0.00 0.05 -0.02 -0.06 14 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 0.21 -0.02 -0.30 15 1 0.02 -0.04 -0.03 0.01 -0.08 -0.05 0.07 -0.39 -0.22 16 1 0.02 0.04 -0.03 -0.01 -0.08 0.05 -0.07 -0.39 0.22 17 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 -0.21 -0.02 0.30 18 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 19 1 -0.25 0.39 0.14 -0.02 0.01 0.01 -0.15 0.22 0.10 20 1 -0.19 0.35 0.16 -0.04 0.03 0.05 -0.11 0.21 0.07 21 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 22 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 0.11 0.21 -0.07 23 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 0.15 0.22 -0.10 43 44 45 A A A Frequencies -- 1391.4536 1391.4776 1403.8424 Red. masses -- 1.1135 8.0320 1.4470 Frc consts -- 1.2702 9.1628 1.6802 IR Inten -- 2.7114 207.4963 10.4398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.34 0.22 -0.24 -0.02 -0.01 0.01 2 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.34 -0.22 -0.24 -0.02 0.01 0.01 5 1 -0.03 0.02 0.00 -0.23 0.24 0.18 0.04 -0.02 0.00 6 1 0.03 0.02 0.00 -0.23 -0.24 0.18 0.04 0.02 0.00 7 8 0.00 0.00 0.00 -0.28 0.00 0.19 0.01 0.00 -0.01 8 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 10 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.04 0.00 11 6 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.02 12 6 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 0.02 13 6 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.02 0.04 0.00 14 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 -0.10 -0.04 0.10 15 1 -0.01 0.04 0.03 0.00 -0.01 0.01 -0.01 -0.04 0.00 16 1 0.01 0.04 -0.03 0.00 0.01 0.01 -0.01 0.04 0.00 17 1 -0.02 0.01 0.01 -0.03 0.01 0.02 -0.10 0.04 0.10 18 6 -0.03 -0.05 0.02 0.02 0.00 -0.01 0.08 -0.08 -0.06 19 1 0.43 0.24 0.08 -0.18 -0.07 -0.02 -0.48 -0.11 -0.02 20 1 0.07 0.25 -0.41 -0.03 -0.10 0.16 -0.11 -0.17 0.42 21 6 0.03 -0.05 -0.02 0.02 0.01 -0.01 0.08 0.08 -0.06 22 1 -0.07 0.25 0.41 -0.02 0.07 0.12 -0.11 0.16 0.42 23 1 -0.44 0.24 -0.08 -0.13 0.05 -0.01 -0.48 0.11 -0.02 46 47 48 A A A Frequencies -- 1408.1577 1441.3955 1480.0917 Red. masses -- 2.0719 2.3163 5.6596 Frc consts -- 2.4206 2.8353 7.3048 IR Inten -- 1.6101 3.1168 98.2453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 -0.04 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 5 1 0.02 -0.01 0.00 0.00 0.01 0.01 0.43 0.07 -0.01 6 1 0.02 0.01 0.00 0.00 0.01 -0.01 0.43 -0.07 -0.01 7 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 10 6 0.02 0.05 -0.01 0.07 0.08 -0.04 0.15 -0.06 -0.07 11 6 0.00 0.01 0.00 0.01 -0.05 -0.04 -0.04 0.14 0.08 12 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 -0.04 -0.14 0.08 13 6 0.02 -0.05 -0.01 -0.07 0.08 0.04 0.15 0.06 -0.07 14 1 0.18 0.03 -0.15 -0.01 0.07 0.06 -0.12 -0.01 -0.11 15 1 0.00 0.07 0.03 -0.03 0.24 0.13 -0.05 0.06 0.01 16 1 0.00 -0.07 0.03 0.03 0.24 -0.13 -0.05 -0.06 0.01 17 1 0.18 -0.03 -0.15 0.01 0.07 -0.06 -0.12 0.01 -0.11 18 6 -0.02 0.21 0.02 0.14 -0.11 -0.11 -0.05 0.00 0.02 19 1 -0.21 -0.37 -0.16 -0.26 0.35 0.10 -0.08 0.10 0.05 20 1 0.04 -0.34 0.25 -0.17 0.30 0.19 -0.13 0.16 0.09 21 6 -0.02 -0.21 0.02 -0.14 -0.11 0.11 -0.05 0.00 0.02 22 1 0.04 0.34 0.25 0.17 0.30 -0.19 -0.13 -0.16 0.09 23 1 -0.21 0.37 -0.16 0.26 0.35 -0.10 -0.08 -0.10 0.05 49 50 51 A A A Frequencies -- 1544.9650 1672.5745 1695.4116 Red. masses -- 4.5389 9.5417 8.4344 Frc consts -- 6.3832 15.7270 14.2841 IR Inten -- 2.7950 13.5467 18.2365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 -0.02 0.00 0.00 3 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 0.02 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 0.05 0.01 0.04 6 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 -0.05 0.01 -0.04 7 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 -0.21 0.13 0.34 11 6 0.05 0.24 -0.11 -0.07 0.43 0.17 0.14 -0.19 -0.31 12 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 -0.14 -0.19 0.31 13 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 0.21 0.13 -0.34 14 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 0.11 0.15 -0.08 15 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 0.04 0.30 0.00 16 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 -0.04 0.30 0.00 17 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 -0.11 0.15 0.08 18 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 -0.07 0.01 0.06 19 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 -0.14 0.05 0.04 20 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 -0.03 0.01 0.04 21 6 0.06 0.03 -0.06 -0.03 0.01 0.01 0.07 0.01 -0.06 22 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 0.03 0.01 -0.04 23 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 0.14 0.05 -0.04 52 53 54 A A A Frequencies -- 2099.3299 2175.7562 2985.4777 Red. masses -- 13.1577 12.8775 1.0862 Frc consts -- 34.1658 35.9171 5.7040 IR Inten -- 616.7302 199.7725 0.5068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 2 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 3 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 4 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 5 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 6 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 7 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 8 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 9 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.20 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 55 56 57 A A A Frequencies -- 3007.9970 3078.2647 3079.1606 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8246 5.8563 5.8766 IR Inten -- 11.2860 6.3436 2.0305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.04 0.00 0.05 -0.02 -0.02 0.03 0.02 0.03 -0.03 19 1 0.00 0.14 -0.36 -0.04 0.19 -0.55 0.04 -0.18 0.53 20 1 -0.51 -0.20 -0.21 0.34 0.12 0.17 -0.36 -0.13 -0.17 21 6 0.04 0.00 0.05 -0.02 0.02 0.03 -0.02 0.03 0.03 22 1 -0.51 0.20 -0.21 0.34 -0.12 0.17 0.36 -0.13 0.18 23 1 0.00 -0.14 -0.36 -0.04 -0.19 -0.55 -0.04 -0.19 -0.54 58 59 60 A A A Frequencies -- 3164.4698 3165.4362 3179.4944 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4200 IR Inten -- 49.6478 10.5162 46.0817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 6 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 11 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 12 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 13 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 14 1 0.09 0.68 0.07 0.09 0.67 0.07 -0.02 -0.16 -0.02 15 1 -0.07 -0.08 0.12 -0.08 -0.10 0.14 -0.31 -0.35 0.51 16 1 0.07 -0.08 -0.12 -0.08 0.10 0.14 0.31 -0.35 -0.51 17 1 -0.09 0.68 -0.07 0.09 -0.67 0.07 0.02 -0.16 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8662 3220.1739 3226.9859 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6018 6.6719 IR Inten -- 73.8690 52.8129 86.2654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 3 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.02 -0.02 -0.27 -0.42 0.50 -0.27 -0.42 0.50 6 1 0.01 -0.02 -0.02 0.28 -0.42 -0.50 -0.27 0.42 0.50 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.18 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 15 1 0.30 0.34 -0.50 0.00 0.00 0.00 0.01 0.01 -0.02 16 1 0.30 -0.34 -0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 17 1 0.03 -0.18 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.844142102.758652772.06254 X 0.99984 0.00000 -0.01764 Y 0.00000 1.00000 0.00000 Z 0.01764 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04119 0.03125 Rotational constants (GHZ): 1.25780 0.85827 0.65105 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.0 (Joules/Mol) 116.08867 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.94 160.81 163.52 239.46 270.76 (Kelvin) 319.11 347.44 489.72 564.43 643.91 708.41 790.81 839.09 864.10 975.30 1004.73 1053.56 1112.71 1151.56 1153.68 1265.71 1288.88 1401.36 1411.08 1414.17 1431.80 1523.19 1525.71 1541.44 1574.15 1582.01 1582.22 1676.85 1684.45 1700.64 1728.74 1732.42 1739.29 1784.67 1879.90 1921.74 2001.99 2002.02 2019.81 2026.02 2073.84 2129.52 2222.86 2406.46 2439.32 3020.46 3130.42 4295.43 4327.83 4428.93 4430.22 4552.96 4554.35 4574.58 4589.50 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148858 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097353 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.496 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.483 27.555 Vibration 1 0.597 1.972 4.376 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.475 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339122D-68 -68.469644 -157.657183 Total V=0 0.420571D+17 16.623839 38.277804 Vib (Bot) 0.350748D-82 -82.455005 -189.859666 Vib (Bot) 1 0.330228D+01 0.518814 1.194613 Vib (Bot) 2 0.183176D+01 0.262869 0.605278 Vib (Bot) 3 0.180072D+01 0.255445 0.588184 Vib (Bot) 4 0.121227D+01 0.083598 0.192493 Vib (Bot) 5 0.106420D+01 0.027025 0.062227 Vib (Bot) 6 0.891168D+00 -0.050041 -0.115223 Vib (Bot) 7 0.811433D+00 -0.090747 -0.208953 Vib (Bot) 8 0.545408D+00 -0.263279 -0.606221 Vib (Bot) 9 0.456883D+00 -0.340195 -0.783329 Vib (Bot) 10 0.383944D+00 -0.415732 -0.957259 Vib (Bot) 11 0.336053D+00 -0.473592 -1.090486 Vib (Bot) 12 0.285615D+00 -0.544220 -1.253112 Vib (Bot) 13 0.260448D+00 -0.584278 -1.345351 Vib (Bot) 14 0.248478D+00 -0.604712 -1.392402 Vib (V=0) 0.434989D+03 2.638478 6.075321 Vib (V=0) 1 0.383992D+01 0.584322 1.345451 Vib (V=0) 2 0.239877D+01 0.379990 0.874958 Vib (V=0) 3 0.236884D+01 0.374536 0.862402 Vib (V=0) 4 0.181133D+01 0.257998 0.594063 Vib (V=0) 5 0.167581D+01 0.224225 0.516297 Vib (V=0) 6 0.152185D+01 0.182372 0.419927 Vib (V=0) 7 0.145311D+01 0.162299 0.373708 Vib (V=0) 8 0.123991D+01 0.093391 0.215040 Vib (V=0) 9 0.117730D+01 0.070889 0.163228 Vib (V=0) 10 0.113041D+01 0.053235 0.122578 Vib (V=0) 11 0.110244D+01 0.042354 0.097524 Vib (V=0) 12 0.107583D+01 0.031742 0.073089 Vib (V=0) 13 0.106377D+01 0.026847 0.061816 Vib (V=0) 14 0.105834D+01 0.024624 0.056700 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103525D+07 6.015045 13.850153 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025548 -0.000003800 0.000014769 2 6 -0.000014801 -0.000039948 -0.000006312 3 6 -0.000017256 0.000038919 -0.000005842 4 6 0.000026168 0.000005807 0.000015650 5 1 -0.000002374 0.000001466 -0.000000259 6 1 -0.000002114 -0.000002350 -0.000000301 7 8 -0.000007860 -0.000001443 -0.000003206 8 8 0.000002121 0.000014305 -0.000007367 9 8 0.000001822 -0.000013605 -0.000007240 10 6 -0.000007122 0.000000835 -0.000043779 11 6 -0.000001320 -0.000003000 0.000028989 12 6 -0.000002449 0.000003282 0.000027896 13 6 -0.000008203 0.000000247 -0.000043855 14 1 -0.000003368 0.000002858 0.000005004 15 1 0.000000843 -0.000001081 -0.000000635 16 1 0.000000708 0.000000641 -0.000000513 17 1 -0.000003466 -0.000002463 0.000005065 18 6 0.000001151 0.000028624 -0.000001544 19 1 0.000000544 0.000008014 0.000016475 20 1 0.000005112 0.000004039 -0.000003261 21 6 0.000001005 -0.000030574 -0.000001808 22 1 0.000004944 -0.000004098 -0.000002904 23 1 0.000000366 -0.000006674 0.000014976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043855 RMS 0.000014402 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030561 RMS 0.000006361 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 --- -0.06200 0.00091 0.00264 0.00657 0.00732 Eigenvalues --- 0.00816 0.00982 0.01138 0.01259 0.01490 Eigenvalues --- 0.01608 0.01775 0.02126 0.02238 0.02266 Eigenvalues --- 0.02537 0.02647 0.03223 0.03340 0.03473 Eigenvalues --- 0.03498 0.03684 0.03719 0.03778 0.04420 Eigenvalues --- 0.04545 0.04912 0.05735 0.05813 0.06193 Eigenvalues --- 0.06452 0.08530 0.10444 0.11021 0.11159 Eigenvalues --- 0.11939 0.13638 0.15132 0.16518 0.23259 Eigenvalues --- 0.28657 0.29062 0.29118 0.29638 0.32782 Eigenvalues --- 0.32840 0.34147 0.34415 0.35232 0.35552 Eigenvalues --- 0.35648 0.36190 0.36855 0.37177 0.38928 Eigenvalues --- 0.39811 0.41074 0.49399 0.53196 0.59889 Eigenvalues --- 0.66827 1.17457 1.18314 Eigenvectors required to have negative eigenvalues: R6 R9 R4 R17 R19 1 0.54641 0.54640 -0.13872 0.12428 -0.12309 R14 D10 D12 D73 D56 1 -0.12309 0.12209 -0.12209 0.11808 -0.11808 Angle between quadratic step and forces= 68.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020071 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81419 0.00002 0.00000 0.00004 0.00004 2.81424 R2 2.66258 -0.00001 0.00000 -0.00003 -0.00003 2.66255 R3 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R4 2.66162 0.00002 0.00000 0.00004 0.00004 2.66166 R5 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R6 4.08612 0.00001 0.00000 0.00020 0.00020 4.08632 R7 2.81419 0.00002 0.00000 0.00005 0.00005 2.81424 R8 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R9 4.08615 0.00001 0.00000 0.00017 0.00017 4.08632 R10 2.66258 0.00000 0.00000 -0.00003 -0.00003 2.66255 R11 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R12 4.21815 0.00000 0.00000 -0.00040 -0.00040 4.21775 R13 4.21811 0.00000 0.00000 -0.00036 -0.00036 4.21775 R14 2.63247 0.00002 0.00000 0.00002 0.00002 2.63249 R15 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R16 2.81672 -0.00001 0.00000 -0.00002 -0.00002 2.81670 R17 2.64037 0.00000 0.00000 0.00003 0.00003 2.64040 R18 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R19 2.63247 0.00002 0.00000 0.00002 0.00002 2.63249 R20 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R21 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R22 2.81672 -0.00001 0.00000 -0.00002 -0.00002 2.81670 R23 2.12113 -0.00002 0.00000 -0.00004 -0.00004 2.12108 R24 2.12806 -0.00001 0.00000 -0.00001 -0.00001 2.12805 R25 2.87810 -0.00003 0.00000 -0.00011 -0.00011 2.87799 R26 2.12806 -0.00001 0.00000 -0.00001 -0.00001 2.12805 R27 2.12112 -0.00002 0.00000 -0.00004 -0.00004 2.12108 A1 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A2 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A3 2.02841 -0.00001 0.00000 -0.00002 -0.00002 2.02839 A4 1.86749 -0.00001 0.00000 -0.00002 -0.00002 1.86748 A5 2.10329 0.00001 0.00000 0.00000 0.00000 2.10329 A6 1.74541 0.00001 0.00000 0.00031 0.00031 1.74572 A7 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A8 1.87761 0.00000 0.00000 -0.00004 -0.00004 1.87757 A9 1.54690 0.00000 0.00000 -0.00019 -0.00019 1.54671 A10 1.86749 -0.00001 0.00000 -0.00002 -0.00002 1.86748 A11 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20170 A12 1.87758 0.00000 0.00000 0.00000 0.00000 1.87757 A13 2.10328 0.00001 0.00000 0.00001 0.00001 2.10329 A14 1.74547 0.00001 0.00000 0.00025 0.00025 1.74572 A15 1.54688 0.00000 0.00000 -0.00017 -0.00017 1.54671 A16 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A17 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A18 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A19 1.82536 0.00000 0.00000 0.00016 0.00016 1.82552 A20 1.82530 0.00000 0.00000 0.00022 0.00022 1.82552 A21 1.88432 0.00001 0.00000 0.00001 0.00001 1.88433 A22 1.68854 0.00001 0.00000 0.00007 0.00007 1.68861 A23 1.71104 0.00000 0.00000 0.00006 0.00006 1.71110 A24 1.65523 0.00000 0.00000 -0.00003 -0.00003 1.65520 A25 2.09394 0.00000 0.00000 -0.00003 -0.00003 2.09392 A26 2.09305 0.00000 0.00000 -0.00003 -0.00003 2.09302 A27 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A28 2.06328 0.00000 0.00000 -0.00002 -0.00002 2.06326 A29 2.10715 0.00000 0.00000 0.00002 0.00002 2.10716 A30 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A31 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06326 A32 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A33 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A34 1.68855 0.00001 0.00000 0.00006 0.00006 1.68861 A35 1.71104 0.00000 0.00000 0.00006 0.00006 1.71110 A36 1.65523 0.00000 0.00000 -0.00003 -0.00003 1.65520 A37 2.09395 0.00000 0.00000 -0.00003 -0.00003 2.09392 A38 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09302 A39 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A40 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A41 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A42 1.98197 0.00001 0.00000 0.00002 0.00002 1.98199 A43 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A44 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91890 A45 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A46 1.74423 0.00001 0.00000 0.00006 0.00006 1.74428 A47 1.98197 0.00001 0.00000 0.00002 0.00002 1.98199 A48 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A49 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A50 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A51 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A52 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A53 1.74428 0.00001 0.00000 0.00000 0.00000 1.74428 D1 0.00556 0.00000 0.00000 0.00010 0.00010 0.00566 D2 2.68729 0.00000 0.00000 0.00006 0.00006 2.68735 D3 -1.94923 0.00000 0.00000 0.00002 0.00002 -1.94921 D4 -3.12606 0.00000 0.00000 0.00028 0.00028 -3.12578 D5 -0.44433 0.00000 0.00000 0.00024 0.00024 -0.44409 D6 1.20233 0.00001 0.00000 0.00020 0.00020 1.20254 D7 -0.00904 0.00000 0.00000 -0.00016 -0.00016 -0.00921 D8 3.12465 0.00000 0.00000 -0.00031 -0.00031 3.12435 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.64829 0.00000 0.00000 -0.00004 -0.00004 2.64825 D11 -1.86238 -0.00001 0.00000 -0.00027 -0.00027 -1.86265 D12 -2.64829 0.00000 0.00000 0.00004 0.00004 -2.64825 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 1.77251 -0.00001 0.00000 -0.00023 -0.00023 1.77228 D15 1.86233 0.00001 0.00000 0.00033 0.00033 1.86265 D16 -1.77257 0.00001 0.00000 0.00029 0.00029 -1.77228 D17 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D18 2.43655 0.00001 0.00000 0.00032 0.00032 2.43687 D19 -1.25849 0.00000 0.00000 0.00027 0.00027 -1.25822 D20 0.67701 0.00000 0.00000 0.00007 0.00007 0.67708 D21 0.94293 0.00000 0.00000 0.00006 0.00006 0.94299 D22 -1.18033 0.00000 0.00000 0.00006 0.00006 -1.18027 D23 3.05370 -0.00001 0.00000 0.00005 0.00005 3.05374 D24 -1.00398 0.00000 0.00000 -0.00004 -0.00004 -1.00402 D25 -3.12724 0.00000 0.00000 -0.00004 -0.00004 -3.12728 D26 1.10679 -0.00001 0.00000 -0.00005 -0.00005 1.10674 D27 3.05060 0.00000 0.00000 0.00004 0.00004 3.05064 D28 0.92734 0.00000 0.00000 0.00005 0.00005 0.92739 D29 -1.12182 0.00000 0.00000 0.00004 0.00004 -1.12178 D30 -0.00556 0.00000 0.00000 -0.00010 -0.00010 -0.00566 D31 3.12605 0.00000 0.00000 -0.00027 -0.00027 3.12578 D32 -2.68729 0.00001 0.00000 -0.00006 -0.00006 -2.68735 D33 0.44432 0.00000 0.00000 -0.00023 -0.00023 0.44409 D34 1.94922 0.00000 0.00000 -0.00001 -0.00001 1.94921 D35 -1.20236 -0.00001 0.00000 -0.00018 -0.00018 -1.20254 D36 1.25834 0.00000 0.00000 -0.00012 -0.00012 1.25822 D37 -2.43669 -0.00001 0.00000 -0.00017 -0.00017 -2.43687 D38 -0.67710 0.00000 0.00000 0.00002 0.00002 -0.67708 D39 1.00408 0.00000 0.00000 -0.00006 -0.00006 1.00402 D40 3.12733 0.00000 0.00000 -0.00005 -0.00005 3.12728 D41 -1.10670 0.00001 0.00000 -0.00004 -0.00004 -1.10674 D42 -0.94285 0.00000 0.00000 -0.00014 -0.00014 -0.94299 D43 1.18041 0.00000 0.00000 -0.00014 -0.00014 1.18027 D44 -3.05362 0.00001 0.00000 -0.00012 -0.00012 -3.05374 D45 -3.05051 0.00000 0.00000 -0.00014 -0.00014 -3.05064 D46 -0.92726 0.00000 0.00000 -0.00013 -0.00013 -0.92739 D47 1.12190 0.00000 0.00000 -0.00012 -0.00012 1.12178 D48 0.00904 0.00000 0.00000 0.00017 0.00017 0.00921 D49 -3.12465 0.00000 0.00000 0.00030 0.00030 -3.12435 D50 -0.35121 0.00000 0.00000 -0.00017 -0.00017 -0.35138 D51 0.35140 0.00000 0.00000 -0.00002 -0.00002 0.35138 D52 -1.14987 0.00000 0.00000 0.00001 0.00001 -1.14986 D53 1.82218 0.00000 0.00000 -0.00002 -0.00002 1.82216 D54 -2.95348 0.00000 0.00000 -0.00009 -0.00009 -2.95357 D55 0.01858 0.00000 0.00000 -0.00013 -0.00013 0.01845 D56 0.58776 0.00000 0.00000 0.00002 0.00002 0.58778 D57 -2.72337 0.00000 0.00000 -0.00001 -0.00001 -2.72339 D58 1.19447 0.00000 0.00000 -0.00001 -0.00001 1.19446 D59 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D60 -0.96546 0.00000 0.00000 -0.00002 -0.00002 -0.96548 D61 -0.56213 -0.00001 0.00000 -0.00007 -0.00007 -0.56220 D62 1.54491 -0.00001 0.00000 -0.00007 -0.00007 1.54484 D63 -2.72205 -0.00001 0.00000 -0.00009 -0.00009 -2.72214 D64 2.96475 0.00000 0.00000 0.00004 0.00004 2.96480 D65 -1.21139 0.00000 0.00000 0.00005 0.00005 -1.21134 D66 0.80483 0.00000 0.00000 0.00003 0.00003 0.80486 D67 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D68 2.97275 0.00000 0.00000 -0.00002 -0.00002 2.97273 D69 -2.97278 0.00000 0.00000 0.00005 0.00005 -2.97273 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D71 1.14987 0.00000 0.00000 -0.00001 -0.00001 1.14986 D72 2.95349 0.00000 0.00000 0.00009 0.00009 2.95357 D73 -0.58777 0.00000 0.00000 -0.00001 -0.00001 -0.58778 D74 -1.82218 0.00000 0.00000 0.00002 0.00002 -1.82216 D75 -0.01857 0.00000 0.00000 0.00012 0.00012 -0.01845 D76 2.72336 0.00000 0.00000 0.00003 0.00003 2.72339 D77 0.96556 0.00000 0.00000 -0.00007 -0.00007 0.96548 D78 2.98177 0.00000 0.00000 -0.00009 -0.00009 2.98168 D79 -1.19438 0.00000 0.00000 -0.00008 -0.00008 -1.19446 D80 2.72217 0.00001 0.00000 -0.00002 -0.00002 2.72214 D81 -1.54480 0.00001 0.00000 -0.00004 -0.00004 -1.54484 D82 0.56223 0.00001 0.00000 -0.00003 -0.00003 0.56220 D83 -0.80473 0.00000 0.00000 -0.00012 -0.00012 -0.80486 D84 1.21148 0.00000 0.00000 -0.00014 -0.00014 1.21134 D85 -2.96467 0.00000 0.00000 -0.00013 -0.00013 -2.96480 D86 -0.59003 0.00000 0.00000 0.00005 0.00005 -0.58997 D87 -2.61741 0.00000 0.00000 0.00007 0.00007 -2.61735 D88 1.60613 0.00001 0.00000 0.00007 0.00007 1.60620 D89 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D90 -2.09110 0.00000 0.00000 0.00006 0.00006 -2.09103 D91 2.16117 0.00000 0.00000 0.00008 0.00008 2.16125 D92 -2.16131 0.00000 0.00000 0.00007 0.00007 -2.16125 D93 2.03084 0.00000 0.00000 0.00006 0.00006 2.03091 D94 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D95 2.09095 0.00000 0.00000 0.00008 0.00008 2.09103 D96 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D97 -2.03100 0.00000 0.00000 0.00009 0.00009 -2.03091 D98 0.58991 0.00000 0.00000 0.00006 0.00006 0.58997 D99 -1.60624 -0.00001 0.00000 0.00004 0.00004 -1.60620 D100 2.61730 0.00000 0.00000 0.00004 0.00004 2.61735 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000999 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-2.291370D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 -DE/DX = 0.0 ! ! R2 R(1,7) 1.409 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,13) 2.1623 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0929 -DE/DX = 0.0 ! ! R9 R(3,10) 2.1623 -DE/DX = 0.0 ! ! R10 R(4,7) 1.409 -DE/DX = 0.0 ! ! R11 R(4,9) 1.2206 -DE/DX = 0.0 ! ! R12 R(5,19) 2.2321 -DE/DX = 0.0 ! ! R13 R(6,23) 2.2321 -DE/DX = 0.0 ! ! R14 R(10,11) 1.393 -DE/DX = 0.0 ! ! R15 R(10,14) 1.1024 -DE/DX = 0.0 ! ! R16 R(10,21) 1.4905 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3972 -DE/DX = 0.0 ! ! R18 R(11,15) 1.1006 -DE/DX = 0.0 ! ! R19 R(12,13) 1.393 -DE/DX = 0.0 ! ! R20 R(12,16) 1.1006 -DE/DX = 0.0 ! ! R21 R(13,17) 1.1024 -DE/DX = 0.0 ! ! R22 R(13,18) 1.4905 -DE/DX = 0.0 ! ! R23 R(18,19) 1.1225 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1261 -DE/DX = 0.0 ! ! R25 R(18,21) 1.523 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1261 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1225 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.0172 -DE/DX = 0.0 ! ! A2 A(2,1,8) 134.7614 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.2193 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.9996 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.5095 -DE/DX = 0.0 ! ! A6 A(1,2,13) 100.0045 -DE/DX = 0.0 ! ! A7 A(3,2,5) 126.1485 -DE/DX = 0.0 ! ! A8 A(3,2,13) 107.5792 -DE/DX = 0.0 ! ! A9 A(5,2,13) 88.6311 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.9994 -DE/DX = 0.0 ! ! A11 A(2,3,6) 126.1492 -DE/DX = 0.0 ! ! A12 A(2,3,10) 107.5772 -DE/DX = 0.0 ! ! A13 A(4,3,6) 120.5091 -DE/DX = 0.0 ! ! A14 A(4,3,10) 100.008 -DE/DX = 0.0 ! ! A15 A(6,3,10) 88.6297 -DE/DX = 0.0 ! ! A16 A(3,4,7) 109.0175 -DE/DX = 0.0 ! ! A17 A(3,4,9) 134.7614 -DE/DX = 0.0 ! ! A18 A(7,4,9) 116.219 -DE/DX = 0.0 ! ! A19 A(2,5,19) 104.5852 -DE/DX = 0.0 ! ! A20 A(3,6,23) 104.582 -DE/DX = 0.0 ! ! A21 A(1,7,4) 107.9636 -DE/DX = 0.0 ! ! A22 A(3,10,11) 96.7461 -DE/DX = 0.0 ! ! A23 A(3,10,14) 98.0353 -DE/DX = 0.0 ! ! A24 A(3,10,21) 94.8376 -DE/DX = 0.0 ! ! A25 A(11,10,14) 119.9742 -DE/DX = 0.0 ! ! A26 A(11,10,21) 119.923 -DE/DX = 0.0 ! ! A27 A(14,10,21) 116.2565 -DE/DX = 0.0 ! ! A28 A(10,11,12) 118.2172 -DE/DX = 0.0 ! ! A29 A(10,11,15) 120.7305 -DE/DX = 0.0 ! ! A30 A(12,11,15) 120.3287 -DE/DX = 0.0 ! ! A31 A(11,12,13) 118.217 -DE/DX = 0.0 ! ! A32 A(11,12,16) 120.3287 -DE/DX = 0.0 ! ! A33 A(13,12,16) 120.7309 -DE/DX = 0.0 ! ! A34 A(2,13,12) 96.7468 -DE/DX = 0.0 ! ! A35 A(2,13,17) 98.0352 -DE/DX = 0.0 ! ! A36 A(2,13,18) 94.8378 -DE/DX = 0.0 ! ! A37 A(12,13,17) 119.9743 -DE/DX = 0.0 ! ! A38 A(12,13,18) 119.9223 -DE/DX = 0.0 ! ! A39 A(17,13,18) 116.2568 -DE/DX = 0.0 ! ! A40 A(13,18,19) 110.083 -DE/DX = 0.0 ! ! A41 A(13,18,20) 107.4561 -DE/DX = 0.0 ! ! A42 A(13,18,21) 113.5586 -DE/DX = 0.0 ! ! A43 A(19,18,20) 106.4394 -DE/DX = 0.0 ! ! A44 A(19,18,21) 109.9451 -DE/DX = 0.0 ! ! A45 A(20,18,21) 109.0782 -DE/DX = 0.0 ! ! A46 A(5,19,18) 99.937 -DE/DX = 0.0 ! ! A47 A(10,21,18) 113.5587 -DE/DX = 0.0 ! ! A48 A(10,21,22) 107.4564 -DE/DX = 0.0 ! ! A49 A(10,21,23) 110.0829 -DE/DX = 0.0 ! ! A50 A(18,21,22) 109.0782 -DE/DX = 0.0 ! ! A51 A(18,21,23) 109.9446 -DE/DX = 0.0 ! ! A52 A(22,21,23) 106.4394 -DE/DX = 0.0 ! ! A53 A(6,23,21) 99.94 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.3187 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 153.9703 -DE/DX = 0.0 ! ! D3 D(7,1,2,13) -111.6829 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -179.1098 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) -25.4581 -DE/DX = 0.0 ! ! D6 D(8,1,2,13) 68.8887 -DE/DX = 0.0 ! ! D7 D(2,1,7,4) -0.5181 -DE/DX = 0.0 ! ! D8 D(8,1,7,4) 179.0295 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0002 -DE/DX = 0.0 ! ! D10 D(1,2,3,6) 151.7356 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -106.7068 -DE/DX = 0.0 ! ! D12 D(5,2,3,4) -151.7359 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) -0.0001 -DE/DX = 0.0 ! ! D14 D(5,2,3,10) 101.5575 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) 106.7034 -DE/DX = 0.0 ! ! D16 D(13,2,3,6) -101.5608 -DE/DX = 0.0 ! ! D17 D(13,2,3,10) -0.0032 -DE/DX = 0.0 ! ! D18 D(1,2,5,19) 139.6039 -DE/DX = 0.0 ! ! D19 D(3,2,5,19) -72.1063 -DE/DX = 0.0 ! ! D20 D(13,2,5,19) 38.79 -DE/DX = 0.0 ! ! D21 D(1,2,13,12) 54.026 -DE/DX = 0.0 ! ! D22 D(1,2,13,17) -67.6277 -DE/DX = 0.0 ! ! D23 D(1,2,13,18) 174.9641 -DE/DX = 0.0 ! ! D24 D(3,2,13,12) -57.5239 -DE/DX = 0.0 ! ! D25 D(3,2,13,17) -179.1776 -DE/DX = 0.0 ! ! D26 D(3,2,13,18) 63.4141 -DE/DX = 0.0 ! ! D27 D(5,2,13,12) 174.7865 -DE/DX = 0.0 ! ! D28 D(5,2,13,17) 53.1328 -DE/DX = 0.0 ! ! D29 D(5,2,13,18) -64.2754 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) -0.3184 -DE/DX = 0.0 ! ! D31 D(2,3,4,9) 179.1094 -DE/DX = 0.0 ! ! D32 D(6,3,4,7) -153.9704 -DE/DX = 0.0 ! ! D33 D(6,3,4,9) 25.4574 -DE/DX = 0.0 ! ! D34 D(10,3,4,7) 111.6823 -DE/DX = 0.0 ! ! D35 D(10,3,4,9) -68.8899 -DE/DX = 0.0 ! ! D36 D(2,3,6,23) 72.0978 -DE/DX = 0.0 ! ! D37 D(4,3,6,23) -139.6123 -DE/DX = 0.0 ! ! D38 D(10,3,6,23) -38.7951 -DE/DX = 0.0 ! ! D39 D(2,3,10,11) 57.5294 -DE/DX = 0.0 ! ! D40 D(2,3,10,14) 179.1828 -DE/DX = 0.0 ! ! D41 D(2,3,10,21) -63.4093 -DE/DX = 0.0 ! ! D42 D(4,3,10,11) -54.0211 -DE/DX = 0.0 ! ! D43 D(4,3,10,14) 67.6323 -DE/DX = 0.0 ! ! D44 D(4,3,10,21) -174.9598 -DE/DX = 0.0 ! ! D45 D(6,3,10,11) -174.7813 -DE/DX = 0.0 ! ! D46 D(6,3,10,14) -53.1278 -DE/DX = 0.0 ! ! D47 D(6,3,10,21) 64.28 -DE/DX = 0.0 ! ! D48 D(3,4,7,1) 0.518 -DE/DX = 0.0 ! ! D49 D(9,4,7,1) -179.0292 -DE/DX = 0.0 ! ! D50 D(2,5,19,18) -20.1228 -DE/DX = 0.0 ! ! D51 D(3,6,23,21) 20.1335 -DE/DX = 0.0 ! ! D52 D(3,10,11,12) -65.8829 -DE/DX = 0.0 ! ! D53 D(3,10,11,15) 104.4034 -DE/DX = 0.0 ! ! D54 D(14,10,11,12) -169.222 -DE/DX = 0.0 ! ! D55 D(14,10,11,15) 1.0643 -DE/DX = 0.0 ! ! D56 D(21,10,11,12) 33.676 -DE/DX = 0.0 ! ! D57 D(21,10,11,15) -156.0376 -DE/DX = 0.0 ! ! D58 D(3,10,21,18) 68.4379 -DE/DX = 0.0 ! ! D59 D(3,10,21,22) -170.8376 -DE/DX = 0.0 ! ! D60 D(3,10,21,23) -55.3167 -DE/DX = 0.0 ! ! D61 D(11,10,21,18) -32.2076 -DE/DX = 0.0 ! ! D62 D(11,10,21,22) 88.5168 -DE/DX = 0.0 ! ! D63 D(11,10,21,23) -155.9623 -DE/DX = 0.0 ! ! D64 D(14,10,21,18) 169.8679 -DE/DX = 0.0 ! ! D65 D(14,10,21,22) -69.4076 -DE/DX = 0.0 ! ! D66 D(14,10,21,23) 46.1133 -DE/DX = 0.0 ! ! D67 D(10,11,12,13) -0.001 -DE/DX = 0.0 ! ! D68 D(10,11,12,16) 170.3259 -DE/DX = 0.0 ! ! D69 D(15,11,12,13) -170.3278 -DE/DX = 0.0 ! ! D70 D(15,11,12,16) -0.0008 -DE/DX = 0.0 ! ! D71 D(11,12,13,2) 65.883 -DE/DX = 0.0 ! ! D72 D(11,12,13,17) 169.2224 -DE/DX = 0.0 ! ! D73 D(11,12,13,18) -33.6766 -DE/DX = 0.0 ! ! D74 D(16,12,13,2) -104.4034 -DE/DX = 0.0 ! ! D75 D(16,12,13,17) -1.064 -DE/DX = 0.0 ! ! D76 D(16,12,13,18) 156.037 -DE/DX = 0.0 ! ! D77 D(2,13,18,19) 55.3222 -DE/DX = 0.0 ! ! D78 D(2,13,18,20) 170.843 -DE/DX = 0.0 ! ! D79 D(2,13,18,21) -68.4329 -DE/DX = 0.0 ! ! D80 D(12,13,18,19) 155.9687 -DE/DX = 0.0 ! ! D81 D(12,13,18,20) -88.5106 -DE/DX = 0.0 ! ! D82 D(12,13,18,21) 32.2135 -DE/DX = 0.0 ! ! D83 D(17,13,18,19) -46.1078 -DE/DX = 0.0 ! ! D84 D(17,13,18,20) 69.4129 -DE/DX = 0.0 ! ! D85 D(17,13,18,21) -169.863 -DE/DX = 0.0 ! ! D86 D(13,18,19,5) -33.8061 -DE/DX = 0.0 ! ! D87 D(20,18,19,5) -149.9666 -DE/DX = 0.0 ! ! D88 D(21,18,19,5) 92.0245 -DE/DX = 0.0 ! ! D89 D(13,18,21,10) -0.0039 -DE/DX = 0.0 ! ! D90 D(13,18,21,22) -119.811 -DE/DX = 0.0 ! ! D91 D(13,18,21,23) 123.8259 -DE/DX = 0.0 ! ! D92 D(19,18,21,10) -123.8342 -DE/DX = 0.0 ! ! D93 D(19,18,21,22) 116.3588 -DE/DX = 0.0 ! ! D94 D(19,18,21,23) -0.0043 -DE/DX = 0.0 ! ! D95 D(20,18,21,10) 119.8026 -DE/DX = 0.0 ! ! D96 D(20,18,21,22) -0.0045 -DE/DX = 0.0 ! ! D97 D(20,18,21,23) -116.3676 -DE/DX = 0.0 ! ! D98 D(10,21,23,6) 33.7995 -DE/DX = 0.0 ! ! D99 D(18,21,23,6) -92.0309 -DE/DX = 0.0 ! ! 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time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 13:43:16 2013.