Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7220. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxo le\exo_product_end_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.41764 0.77874 -0.85071 C 0.79299 1.30237 -0.02952 C 0.79299 -1.30237 -0.02952 C -0.41764 -0.77874 -0.85071 H -0.4557 1.23102 -1.86019 H -0.4557 -1.23102 -1.86019 C 0.69341 0.77208 1.42428 H 1.54 1.15927 2.01699 H -0.22536 1.1668 1.89399 C 0.69341 -0.77208 1.42428 H 1.54 -1.15927 2.01699 H -0.22536 -1.1668 1.89399 H 0.81853 -2.40916 -0.0406 H 0.81853 2.40916 -0.0406 C 2.0213 -0.67102 -0.65897 H 2.80165 -1.30833 -1.04283 C 2.0213 0.67102 -0.65897 H 2.80165 1.30833 -1.04283 O -1.67525 1.15774 -0.2514 O -1.67525 -1.15774 -0.2514 C -2.29447 0. 0.3364 H -2.11871 0. 1.42142 H -3.34953 0. 0.02693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5538 estimate D2E/DX2 ! ! R2 R(1,4) 1.5575 estimate D2E/DX2 ! ! R3 R(1,5) 1.1068 estimate D2E/DX2 ! ! R4 R(1,19) 1.4437 estimate D2E/DX2 ! ! R5 R(2,7) 1.5507 estimate D2E/DX2 ! ! R6 R(2,14) 1.1071 estimate D2E/DX2 ! ! R7 R(2,17) 1.5177 estimate D2E/DX2 ! ! R8 R(3,4) 1.5538 estimate D2E/DX2 ! ! R9 R(3,10) 1.5507 estimate D2E/DX2 ! ! R10 R(3,13) 1.1071 estimate D2E/DX2 ! ! R11 R(3,15) 1.5177 estimate D2E/DX2 ! ! R12 R(4,6) 1.1068 estimate D2E/DX2 ! ! R13 R(4,20) 1.4437 estimate D2E/DX2 ! ! R14 R(7,8) 1.1036 estimate D2E/DX2 ! ! R15 R(7,9) 1.1048 estimate D2E/DX2 ! ! R16 R(7,10) 1.5442 estimate D2E/DX2 ! ! R17 R(10,11) 1.1036 estimate D2E/DX2 ! ! R18 R(10,12) 1.1048 estimate D2E/DX2 ! ! R19 R(15,16) 1.0782 estimate D2E/DX2 ! ! R20 R(15,17) 1.342 estimate D2E/DX2 ! ! R21 R(17,18) 1.0782 estimate D2E/DX2 ! ! R22 R(19,21) 1.4385 estimate D2E/DX2 ! ! R23 R(20,21) 1.4385 estimate D2E/DX2 ! ! R24 R(21,22) 1.0992 estimate D2E/DX2 ! ! R25 R(21,23) 1.0995 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.6948 estimate D2E/DX2 ! ! A2 A(2,1,5) 111.7847 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.768 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.119 estimate D2E/DX2 ! ! A5 A(4,1,19) 105.2191 estimate D2E/DX2 ! ! A6 A(5,1,19) 103.9674 estimate D2E/DX2 ! ! A7 A(1,2,7) 109.2814 estimate D2E/DX2 ! ! A8 A(1,2,14) 110.4623 estimate D2E/DX2 ! ! A9 A(1,2,17) 105.7354 estimate D2E/DX2 ! ! A10 A(7,2,14) 110.6539 estimate D2E/DX2 ! ! A11 A(7,2,17) 107.3694 estimate D2E/DX2 ! ! A12 A(14,2,17) 113.1432 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.2814 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.4622 estimate D2E/DX2 ! ! A15 A(4,3,15) 105.7354 estimate D2E/DX2 ! ! A16 A(10,3,13) 110.6539 estimate D2E/DX2 ! ! A17 A(10,3,15) 107.3694 estimate D2E/DX2 ! ! A18 A(13,3,15) 113.1432 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.6948 estimate D2E/DX2 ! ! A20 A(1,4,6) 114.119 estimate D2E/DX2 ! ! A21 A(1,4,20) 105.2191 estimate D2E/DX2 ! ! A22 A(3,4,6) 111.7847 estimate D2E/DX2 ! ! A23 A(3,4,20) 111.768 estimate D2E/DX2 ! ! A24 A(6,4,20) 103.9674 estimate D2E/DX2 ! ! A25 A(2,7,8) 109.5279 estimate D2E/DX2 ! ! A26 A(2,7,9) 109.2577 estimate D2E/DX2 ! ! A27 A(2,7,10) 109.9969 estimate D2E/DX2 ! ! A28 A(8,7,9) 106.5149 estimate D2E/DX2 ! ! A29 A(8,7,10) 110.5387 estimate D2E/DX2 ! ! A30 A(9,7,10) 110.9334 estimate D2E/DX2 ! ! A31 A(3,10,7) 109.9969 estimate D2E/DX2 ! ! A32 A(3,10,11) 109.5279 estimate D2E/DX2 ! ! A33 A(3,10,12) 109.2577 estimate D2E/DX2 ! ! A34 A(7,10,11) 110.5387 estimate D2E/DX2 ! ! A35 A(7,10,12) 110.9334 estimate D2E/DX2 ! ! A36 A(11,10,12) 106.5149 estimate D2E/DX2 ! ! A37 A(3,15,16) 119.177 estimate D2E/DX2 ! ! A38 A(3,15,17) 114.5811 estimate D2E/DX2 ! ! A39 A(16,15,17) 126.2354 estimate D2E/DX2 ! ! A40 A(2,17,15) 114.5811 estimate D2E/DX2 ! ! A41 A(2,17,18) 119.1769 estimate D2E/DX2 ! ! A42 A(15,17,18) 126.2355 estimate D2E/DX2 ! ! A43 A(1,19,21) 109.4701 estimate D2E/DX2 ! ! A44 A(4,20,21) 109.4701 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1852 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.5438 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3403 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.5438 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3403 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5494 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.3346 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 178.7016 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 55.9523 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 173.0426 estimate D2E/DX2 ! ! D5 D(5,1,2,14) 51.0788 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -71.6705 estimate D2E/DX2 ! ! D7 D(19,1,2,7) 56.9716 estimate D2E/DX2 ! ! D8 D(19,1,2,14) -64.9922 estimate D2E/DX2 ! ! D9 D(19,1,2,17) 172.2584 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,4,6) -126.3093 estimate D2E/DX2 ! ! D12 D(2,1,4,20) 120.3703 estimate D2E/DX2 ! ! D13 D(5,1,4,3) 126.3092 estimate D2E/DX2 ! ! D14 D(5,1,4,6) -0.0001 estimate D2E/DX2 ! ! D15 D(5,1,4,20) -113.3204 estimate D2E/DX2 ! ! D16 D(19,1,4,3) -120.3704 estimate D2E/DX2 ! ! D17 D(19,1,4,6) 113.3203 estimate D2E/DX2 ! ! D18 D(19,1,4,20) 0.0 estimate D2E/DX2 ! ! D19 D(2,1,19,21) -107.7585 estimate D2E/DX2 ! ! D20 D(4,1,19,21) 11.2351 estimate D2E/DX2 ! ! D21 D(5,1,19,21) 131.5036 estimate D2E/DX2 ! ! D22 D(1,2,7,8) -178.799 estimate D2E/DX2 ! ! D23 D(1,2,7,9) -62.4781 estimate D2E/DX2 ! ! D24 D(1,2,7,10) 59.5192 estimate D2E/DX2 ! ! D25 D(14,2,7,8) -56.9507 estimate D2E/DX2 ! ! D26 D(14,2,7,9) 59.3702 estimate D2E/DX2 ! ! D27 D(14,2,7,10) -178.6325 estimate D2E/DX2 ! ! D28 D(17,2,7,8) 66.9671 estimate D2E/DX2 ! ! D29 D(17,2,7,9) -176.712 estimate D2E/DX2 ! ! D30 D(17,2,7,10) -54.7147 estimate D2E/DX2 ! ! D31 D(1,2,17,15) -59.0754 estimate D2E/DX2 ! ! D32 D(1,2,17,18) 121.793 estimate D2E/DX2 ! ! D33 D(7,2,17,15) 57.5135 estimate D2E/DX2 ! ! D34 D(7,2,17,18) -121.6181 estimate D2E/DX2 ! ! D35 D(14,2,17,15) 179.8993 estimate D2E/DX2 ! ! D36 D(14,2,17,18) 0.7676 estimate D2E/DX2 ! ! D37 D(10,3,4,1) 59.3347 estimate D2E/DX2 ! ! D38 D(10,3,4,6) -173.0425 estimate D2E/DX2 ! ! D39 D(10,3,4,20) -56.9715 estimate D2E/DX2 ! ! D40 D(13,3,4,1) -178.7016 estimate D2E/DX2 ! ! D41 D(13,3,4,6) -51.0788 estimate D2E/DX2 ! ! D42 D(13,3,4,20) 64.9922 estimate D2E/DX2 ! ! D43 D(15,3,4,1) -55.9523 estimate D2E/DX2 ! ! D44 D(15,3,4,6) 71.6706 estimate D2E/DX2 ! ! D45 D(15,3,4,20) -172.2584 estimate D2E/DX2 ! ! D46 D(4,3,10,7) -59.5192 estimate D2E/DX2 ! ! D47 D(4,3,10,11) 178.799 estimate D2E/DX2 ! ! D48 D(4,3,10,12) 62.478 estimate D2E/DX2 ! ! D49 D(13,3,10,7) 178.6325 estimate D2E/DX2 ! ! D50 D(13,3,10,11) 56.9507 estimate D2E/DX2 ! ! D51 D(13,3,10,12) -59.3703 estimate D2E/DX2 ! ! D52 D(15,3,10,7) 54.7147 estimate D2E/DX2 ! ! D53 D(15,3,10,11) -66.967 estimate D2E/DX2 ! ! D54 D(15,3,10,12) 176.7119 estimate D2E/DX2 ! ! D55 D(4,3,15,16) -121.793 estimate D2E/DX2 ! ! D56 D(4,3,15,17) 59.0754 estimate D2E/DX2 ! ! D57 D(10,3,15,16) 121.6181 estimate D2E/DX2 ! ! D58 D(10,3,15,17) -57.5135 estimate D2E/DX2 ! ! D59 D(13,3,15,16) -0.7677 estimate D2E/DX2 ! ! D60 D(13,3,15,17) -179.8992 estimate D2E/DX2 ! ! D61 D(1,4,20,21) -11.235 estimate D2E/DX2 ! ! D62 D(3,4,20,21) 107.7586 estimate D2E/DX2 ! ! D63 D(6,4,20,21) -131.5035 estimate D2E/DX2 ! ! D64 D(2,7,10,3) 0.0 estimate D2E/DX2 ! ! D65 D(2,7,10,11) 121.0775 estimate D2E/DX2 ! ! D66 D(2,7,10,12) -120.9966 estimate D2E/DX2 ! ! D67 D(8,7,10,3) -121.0775 estimate D2E/DX2 ! ! D68 D(8,7,10,11) 0.0 estimate D2E/DX2 ! ! D69 D(8,7,10,12) 117.9259 estimate D2E/DX2 ! ! D70 D(9,7,10,3) 120.9966 estimate D2E/DX2 ! ! D71 D(9,7,10,11) -117.9259 estimate D2E/DX2 ! ! D72 D(9,7,10,12) 0.0 estimate D2E/DX2 ! ! D73 D(3,15,17,2) 0.0 estimate D2E/DX2 ! ! D74 D(3,15,17,18) 179.06 estimate D2E/DX2 ! ! D75 D(16,15,17,2) -179.06 estimate D2E/DX2 ! ! D76 D(16,15,17,18) 0.0001 estimate D2E/DX2 ! ! D77 D(1,19,21,20) -18.4669 estimate D2E/DX2 ! ! D78 D(1,19,21,22) 100.3069 estimate D2E/DX2 ! ! D79 D(1,19,21,23) -133.5159 estimate D2E/DX2 ! ! D80 D(4,20,21,19) 18.4668 estimate D2E/DX2 ! ! D81 D(4,20,21,22) -100.3069 estimate D2E/DX2 ! ! D82 D(4,20,21,23) 133.5159 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417636 0.778738 -0.850712 2 6 0 0.792994 1.302371 -0.029522 3 6 0 0.792994 -1.302371 -0.029523 4 6 0 -0.417636 -0.778738 -0.850712 5 1 0 -0.455703 1.231021 -1.860189 6 1 0 -0.455704 -1.231021 -1.860189 7 6 0 0.693407 0.772078 1.424281 8 1 0 1.540001 1.159265 2.016989 9 1 0 -0.225356 1.166800 1.893989 10 6 0 0.693407 -0.772079 1.424281 11 1 0 1.540000 -1.159266 2.016988 12 1 0 -0.225356 -1.166800 1.893989 13 1 0 0.818534 -2.409157 -0.040600 14 1 0 0.818534 2.409157 -0.040598 15 6 0 2.021303 -0.671018 -0.658970 16 1 0 2.801649 -1.308329 -1.042827 17 6 0 2.021303 0.671018 -0.658969 18 1 0 2.801649 1.308331 -1.042826 19 8 0 -1.675249 1.157737 -0.251402 20 8 0 -1.675249 -1.157737 -0.251401 21 6 0 -2.294474 0.000000 0.336403 22 1 0 -2.118709 0.000000 1.421418 23 1 0 -3.349530 0.000000 0.026928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553760 0.000000 3 C 2.543814 2.604742 0.000000 4 C 1.557476 2.543815 1.553759 0.000000 5 H 1.106821 2.217133 3.365807 2.249361 0.000000 6 H 2.249361 3.365808 2.217132 1.106821 2.462042 7 C 2.531808 1.550700 2.535114 2.969013 3.509818 8 H 3.492972 2.183279 3.287230 3.976419 4.361249 9 H 2.778659 2.180668 3.291465 3.369788 3.761786 10 C 2.969014 2.535114 1.550701 2.531808 4.015048 11 H 3.976418 3.287230 2.183278 3.492971 4.972806 12 H 3.369788 3.291464 2.180668 2.778659 4.460545 13 H 3.513840 3.711632 1.107136 2.200605 4.264444 14 H 2.200606 1.107136 3.711632 3.513841 2.514477 15 C 2.843762 2.408155 1.517746 2.448835 3.346078 16 H 3.841426 3.446337 2.249781 3.268206 4.210311 17 C 2.448835 1.517746 2.408155 2.843762 2.809287 18 H 3.268206 2.249781 3.446338 3.841427 3.359226 19 O 1.443746 2.482413 3.491931 2.385518 2.020114 20 O 2.385519 3.491931 2.482413 1.443747 3.127564 21 C 2.353337 3.370835 3.370835 2.353337 3.117933 22 H 2.943239 3.504199 3.504200 2.943239 3.879426 23 H 3.157956 4.342794 4.342794 3.157956 3.667541 6 7 8 9 10 6 H 0.000000 7 C 4.015047 0.000000 8 H 4.972808 1.103602 0.000000 9 H 4.460545 1.104788 1.769653 0.000000 10 C 3.509819 1.544157 2.190460 2.196361 0.000000 11 H 4.361248 2.190459 2.318531 2.922703 1.103601 12 H 3.761786 2.196360 2.922703 2.333600 1.104788 13 H 2.514476 3.504538 4.181844 4.197596 2.200354 14 H 4.264445 2.200353 2.513247 2.525032 3.504538 15 C 2.809287 2.861078 3.277552 3.865573 2.472540 16 H 3.359227 3.854789 4.128347 4.890185 3.289205 17 C 3.346079 2.472539 2.762388 3.436695 2.861078 18 H 4.210313 3.289205 3.313072 4.219914 3.854790 19 O 3.127563 2.926974 3.934899 2.589397 3.484628 20 O 2.020114 3.484627 4.566391 3.479707 2.926973 21 C 3.117933 3.272158 4.344130 2.840554 3.272158 22 H 3.879426 2.916181 3.883910 2.273660 2.916181 23 H 3.667540 4.346727 5.404790 3.822015 4.346728 11 12 13 14 15 11 H 0.000000 12 H 1.769652 0.000000 13 H 2.513247 2.525033 0.000000 14 H 4.181844 4.197595 4.818314 0.000000 15 C 2.762388 3.436696 2.202308 3.364003 0.000000 16 H 3.313072 4.219914 2.479723 4.330925 1.078170 17 C 3.277551 3.865572 3.364002 2.202309 1.342036 18 H 4.128348 4.890186 4.330926 2.479723 2.161968 19 O 4.566391 3.479708 4.357307 2.798114 4.144268 20 O 3.934897 2.589396 2.798114 4.357307 3.750667 21 C 4.344129 2.840554 3.954363 3.954363 4.479616 22 H 3.883909 2.273660 4.070495 4.070494 4.681664 23 H 5.404789 3.822015 4.814702 4.814702 5.455875 16 17 18 19 20 16 H 0.000000 17 C 2.161967 0.000000 18 H 2.616660 1.078172 0.000000 19 O 5.172084 3.750667 4.548807 0.000000 20 O 4.548807 4.144268 5.172085 2.315474 0.000000 21 C 5.439161 4.479616 5.439161 1.438509 1.438509 22 H 5.656337 4.681664 5.656337 2.082148 2.082147 23 H 6.379115 5.455875 6.379115 2.054517 2.054517 21 22 23 21 C 0.000000 22 H 1.099159 0.000000 23 H 1.099508 1.859979 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417636 0.778738 -0.850712 2 6 0 0.792994 1.302371 -0.029522 3 6 0 0.792994 -1.302371 -0.029523 4 6 0 -0.417636 -0.778738 -0.850712 5 1 0 -0.455703 1.231021 -1.860189 6 1 0 -0.455704 -1.231021 -1.860189 7 6 0 0.693407 0.772078 1.424281 8 1 0 1.540001 1.159265 2.016989 9 1 0 -0.225356 1.166800 1.893989 10 6 0 0.693407 -0.772079 1.424281 11 1 0 1.540000 -1.159266 2.016988 12 1 0 -0.225356 -1.166800 1.893989 13 1 0 0.818534 -2.409157 -0.040600 14 1 0 0.818534 2.409157 -0.040598 15 6 0 2.021303 -0.671018 -0.658970 16 1 0 2.801649 -1.308329 -1.042827 17 6 0 2.021303 0.671018 -0.658969 18 1 0 2.801649 1.308331 -1.042826 19 8 0 -1.675249 1.157737 -0.251402 20 8 0 -1.675249 -1.157737 -0.251401 21 6 0 -2.294474 0.000000 0.336403 22 1 0 -2.118709 0.000000 1.421418 23 1 0 -3.349530 0.000000 0.026928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949061 1.1849599 1.0822298 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.789217558132 1.471601683787 -1.607612467505 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.789217558132 1.471601683787 -1.607612467505 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.789217558132 1.471601683787 -1.607612467505 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.789217558132 1.471601683787 -1.607612467505 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.498541614307 2.461124592016 -0.055788264441 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.498541614307 2.461124592016 -0.055788264441 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.498541614307 2.461124592016 -0.055788264441 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.498541614307 2.461124592016 -0.055788264441 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.498541494009 -2.461124434809 -0.055790154167 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.498541494009 -2.461124434809 -0.055790154167 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.498541494009 -2.461124434809 -0.055790154167 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.498541494009 -2.461124434809 -0.055790154167 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.789217630063 -1.471601414756 -1.607612467505 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.789217630063 -1.471601414756 -1.607612467505 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.789217630063 -1.471601414756 -1.607612467505 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.789217630063 -1.471601414756 -1.607612467505 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.861153741944 2.326292690105 -3.515247534952 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.861153741944 2.326292690105 -3.515247534952 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.861155745378 -2.326292417557 -3.515247534952 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.861155745378 -2.326292417557 -3.515247534952 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.310349433420 1.459016056429 2.691501256727 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.310349433420 1.459016056429 2.691501256727 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.310349433420 1.459016056429 2.691501256727 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.310349433420 1.459016056429 2.691501256727 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 2.910180257046 2.190693409543 3.811557053497 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 2.910180257046 2.190693409543 3.811557053497 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -0.425860999378 2.204932577486 3.579120739152 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -0.425860999378 2.204932577486 3.579120739152 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.310349362104 -1.459017779750 2.691501256727 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.310349362104 -1.459017779750 2.691501256727 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.310349362104 -1.459017779750 2.691501256727 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.310349362104 -1.459017779750 2.691501256727 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.910178260240 -2.190695211063 3.811555163771 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.910178260240 -2.190695211063 3.811555163771 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.425861107154 -2.204932326216 3.579120739152 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.425861107154 -2.204932326216 3.579120739152 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.546805048326 -4.552646863701 -0.076722650541 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.546805048326 -4.552646863701 -0.076722650541 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.546805270857 4.552647018548 -0.076718871088 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.546805270857 4.552647018548 -0.076718871088 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 3.819709139726 -1.268040228362 -1.245272599333 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 3.819709139726 -1.268040228362 -1.245272599333 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 3.819709139726 -1.268040228362 -1.245272599333 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 3.819709139726 -1.268040228362 -1.245272599333 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 5.294349339185 -2.472383515877 -1.970657203524 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 5.294349339185 -2.472383515877 -1.970657203524 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 3.819709201707 1.268040272111 -1.245270709607 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 3.819709201707 1.268040272111 -1.245270709607 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 3.819709201707 1.268040272111 -1.245270709607 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 3.819709201707 1.268040272111 -1.245270709607 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.294349460034 2.472387266999 -1.970655313798 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.294349460034 2.472387266999 -1.970655313798 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.165761691785 2.187806056506 -0.475080698805 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.165761691785 2.187806056506 -0.475080698805 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.165761691785 2.187806056506 -0.475080698805 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.165761691785 2.187806056506 -0.475080698805 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.165761798724 -2.187805671311 -0.475078809079 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.165761798724 -2.187805671311 -0.475078809079 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.165761798724 -2.187805671311 -0.475078809079 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.165761798724 -2.187805671311 -0.475078809079 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.335927409890 0.000000221196 0.635709770736 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.335927409890 0.000000221196 0.635709770736 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.335927409890 0.000000221196 0.635709770736 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.335927409890 0.000000221196 0.635709770736 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.003779696144 0.000000213079 2.686090970808 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.003779696144 0.000000213079 2.686090970808 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.329694304748 0.000000269923 0.050886775761 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.329694304748 0.000000269923 0.050886775761 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1502796125 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580171487 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -19.14763 -19.14763 -10.27742 -10.24072 -10.24055 Alpha occ. eigenvalues -- -10.19395 -10.19393 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06645 -0.98008 -0.86155 -0.74917 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63807 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50804 -0.49502 -0.47927 Alpha occ. eigenvalues -- -0.44840 -0.43074 -0.42883 -0.40658 -0.40356 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35265 -0.32934 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30192 -0.26083 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09617 0.10963 0.12301 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14128 0.15495 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19828 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21294 0.22476 0.22575 0.24148 0.24397 Alpha virt. eigenvalues -- 0.25304 0.27978 0.31427 0.34448 0.39524 Alpha virt. eigenvalues -- 0.42258 0.48624 0.49999 0.51478 0.53131 Alpha virt. eigenvalues -- 0.54811 0.55662 0.56265 0.59283 0.59885 Alpha virt. eigenvalues -- 0.60435 0.62275 0.63955 0.64069 0.66157 Alpha virt. eigenvalues -- 0.67635 0.67882 0.71029 0.71287 0.76818 Alpha virt. eigenvalues -- 0.79122 0.80528 0.80981 0.82923 0.83011 Alpha virt. eigenvalues -- 0.83961 0.84421 0.85291 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87999 0.89806 0.91348 0.91364 0.93357 Alpha virt. eigenvalues -- 0.93759 0.94216 0.96162 1.03121 1.03662 Alpha virt. eigenvalues -- 1.07406 1.10332 1.11336 1.16168 1.17373 Alpha virt. eigenvalues -- 1.20413 1.22199 1.25961 1.30555 1.33185 Alpha virt. eigenvalues -- 1.37715 1.39371 1.49003 1.49426 1.53749 Alpha virt. eigenvalues -- 1.58190 1.58969 1.63599 1.64059 1.67748 Alpha virt. eigenvalues -- 1.69806 1.71823 1.73121 1.76150 1.77609 Alpha virt. eigenvalues -- 1.79277 1.82335 1.82693 1.86583 1.89716 Alpha virt. eigenvalues -- 1.92389 1.93222 1.96652 1.99089 2.00906 Alpha virt. eigenvalues -- 2.02538 2.04852 2.05060 2.07266 2.10164 Alpha virt. eigenvalues -- 2.11854 2.12480 2.18822 2.19886 2.20277 Alpha virt. eigenvalues -- 2.23604 2.25160 2.30641 2.35092 2.37166 Alpha virt. eigenvalues -- 2.38500 2.40627 2.42827 2.43781 2.44723 Alpha virt. eigenvalues -- 2.47305 2.53462 2.57489 2.60878 2.66171 Alpha virt. eigenvalues -- 2.66694 2.69714 2.69735 2.73107 2.77437 Alpha virt. eigenvalues -- 2.78663 2.82348 2.87194 2.89518 2.91332 Alpha virt. eigenvalues -- 2.99837 3.15198 3.99748 4.17102 4.18462 Alpha virt. eigenvalues -- 4.26441 4.28145 4.41682 4.42835 4.55718 Alpha virt. eigenvalues -- 4.56500 4.70947 5.02850 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14763 -10.27742 -10.24072 -10.24055 1 1 C 1S 0.00001 0.00000 -0.00018 0.70222 0.70262 2 2S 0.00009 0.00015 -0.00041 0.03502 0.03654 3 2PX -0.00024 -0.00019 0.00003 -0.00036 -0.00026 4 2PY 0.00009 0.00009 0.00015 -0.00010 0.00002 5 2PZ 0.00010 0.00008 -0.00002 0.00042 0.00053 6 3S -0.00164 -0.00121 0.00131 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47 2S -0.00009 0.00015 -0.00041 0.03502 -0.03654 48 2PX 0.00024 -0.00019 0.00003 -0.00036 0.00026 49 2PY 0.00009 -0.00009 -0.00015 0.00010 0.00002 50 2PZ -0.00010 0.00008 -0.00002 0.00042 -0.00053 51 3S 0.00163 -0.00122 0.00131 -0.01058 0.02666 52 3PX -0.00122 0.00064 -0.00064 -0.00027 0.00017 53 3PY -0.00024 0.00036 0.00045 0.00072 0.00519 54 3PZ 0.00046 -0.00016 0.00087 -0.00158 0.00539 55 4XX -0.00019 0.00013 0.00007 -0.00615 0.00588 56 4YY -0.00009 0.00002 -0.00008 -0.00640 0.00577 57 4ZZ -0.00005 0.00004 -0.00006 -0.00607 0.00566 58 4XY -0.00006 0.00007 -0.00003 0.00005 0.00001 59 4XZ 0.00008 -0.00006 -0.00013 -0.00005 0.00002 60 4YZ 0.00003 -0.00005 0.00002 0.00012 0.00002 61 5 H 1S 0.00008 0.00008 0.00004 -0.00019 0.00010 62 2S 0.00000 0.00008 0.00021 0.00147 0.00075 63 6 H 1S -0.00008 0.00008 0.00004 -0.00019 -0.00010 64 2S 0.00000 0.00008 0.00021 0.00147 -0.00075 65 7 C 1S 0.00001 -0.00001 -0.00006 -0.00010 -0.00017 66 2S 0.00002 -0.00007 -0.00014 -0.00021 -0.00045 67 2PX 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0.00026 107 15 C 1S -0.00002 0.00002 -0.00002 -0.00009 0.00008 108 2S -0.00011 0.00009 -0.00008 -0.00022 0.00019 109 2PX 0.00003 -0.00002 0.00001 0.00007 -0.00009 110 2PY 0.00001 0.00001 -0.00005 -0.00001 -0.00004 111 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 112 3S 0.00103 -0.00048 0.00017 0.00057 0.00049 113 3PX -0.00059 0.00025 -0.00030 -0.00022 -0.00003 114 3PY 0.00029 0.00006 0.00027 -0.00010 0.00075 115 3PZ 0.00019 -0.00004 0.00013 0.00006 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4YY -0.00003 0.00003 -0.00002 -0.00005 0.00014 118 4ZZ -0.00005 0.00006 -0.00003 -0.00011 0.00011 119 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 120 4XZ -0.00001 0.00000 -0.00002 0.00005 -0.00007 121 4YZ -0.00001 0.00000 0.00000 -0.00006 0.00003 122 16 H 1S 0.00002 0.00001 0.00003 0.00001 0.00002 123 2S 0.00017 -0.00004 0.00016 -0.00001 0.00013 124 17 C 1S 0.00002 0.00002 -0.00002 -0.00009 -0.00008 125 2S 0.00011 0.00009 -0.00008 -0.00022 -0.00019 126 2PX -0.00003 -0.00002 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0.00920 0.00191 0.00141 0.00587 147 3PX 0.00034 0.00019 -0.00062 0.00065 0.00168 148 3PY -0.00022 -0.00038 0.00000 0.00030 -0.00068 149 3PZ -0.00008 -0.00007 0.00039 -0.00031 -0.00015 150 4XX -0.00584 -0.00579 -0.00024 -0.00037 -0.00052 151 4YY -0.00583 -0.00588 -0.00052 -0.00006 -0.00050 152 4ZZ -0.00582 -0.00578 -0.00009 -0.00021 -0.00047 153 4XY -0.00001 0.00000 -0.00016 0.00007 0.00007 154 4XZ 0.00001 0.00005 0.00016 0.00021 0.00027 155 4YZ 0.00002 0.00002 0.00021 -0.00002 -0.00009 156 20 O 1S -0.70085 0.70305 -0.00010 -0.00007 0.00019 157 2S -0.01812 0.01825 -0.00013 -0.00015 0.00071 158 2PX -0.00022 0.00022 0.00009 -0.00008 0.00006 159 2PY -0.00058 0.00056 -0.00002 0.00000 0.00002 160 2PZ -0.00003 0.00005 -0.00006 0.00005 0.00000 161 3S -0.00929 0.00923 0.00191 0.00141 -0.00587 162 3PX -0.00034 0.00019 -0.00062 0.00065 -0.00168 163 3PY -0.00022 0.00038 0.00000 -0.00030 -0.00068 164 3PZ 0.00008 -0.00007 0.00039 -0.00031 0.00015 165 4XX 0.00583 -0.00581 -0.00024 -0.00037 0.00052 166 4YY 0.00581 -0.00589 -0.00052 -0.00006 0.00050 167 4ZZ 0.00580 -0.00580 -0.00009 -0.00021 0.00047 168 4XY -0.00001 0.00000 0.00016 -0.00007 0.00007 169 4XZ -0.00001 0.00005 0.00016 0.00021 -0.00027 170 4YZ 0.00002 -0.00002 -0.00021 0.00002 -0.00009 171 21 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 172 2S 0.00000 0.00033 0.04860 -0.00066 0.00000 173 2PX 0.00000 0.00017 0.00073 -0.00005 0.00000 174 2PY 0.00041 0.00000 0.00000 0.00000 -0.00017 175 2PZ 0.00000 -0.00020 -0.00049 -0.00005 0.00000 176 3S 0.00000 -0.00294 -0.01443 0.00259 0.00000 177 3PX 0.00000 -0.00055 -0.00109 0.00150 0.00000 178 3PY -0.00111 0.00000 0.00000 0.00000 0.00002 179 3PZ 0.00000 0.00067 0.00011 -0.00037 0.00000 180 4XX 0.00000 0.00012 -0.00869 0.00004 0.00000 181 4YY 0.00000 0.00042 -0.00875 -0.00006 0.00000 182 4ZZ 0.00000 0.00012 -0.00872 -0.00012 0.00000 183 4XY 0.00015 0.00000 0.00000 0.00000 -0.00002 184 4XZ 0.00000 -0.00010 0.00002 -0.00020 0.00000 185 4YZ -0.00017 0.00000 0.00000 0.00000 -0.00003 186 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0.001718 0.001513 3 C -0.039869 0.001718 0.001513 0.345121 -0.030132 -0.033161 4 C -0.024038 0.000180 0.002704 -0.025011 0.004390 -0.010019 5 H 0.005565 -0.000132 0.000240 0.000035 0.000008 -0.000033 6 H 0.000035 0.000008 -0.000033 0.005565 -0.000132 0.000240 7 C 5.092640 0.368138 0.360278 0.356037 -0.031219 -0.034276 8 H 0.368138 0.593569 -0.035493 -0.031219 -0.011334 0.004334 9 H 0.360278 -0.035493 0.592700 -0.034276 0.004334 -0.010892 10 C 0.356037 -0.031219 -0.034276 5.092639 0.368138 0.360278 11 H -0.031219 -0.011334 0.004334 0.368138 0.593569 -0.035493 12 H -0.034276 0.004334 -0.010892 0.360278 -0.035493 0.592700 13 H 0.005118 -0.000147 -0.000133 -0.040295 -0.002431 -0.001191 14 H -0.040295 -0.002431 -0.001191 0.005118 -0.000147 -0.000133 15 C -0.034148 0.002036 0.000925 -0.027277 -0.004724 0.005231 16 H -0.000178 -0.000009 0.000021 0.003723 0.000541 -0.000204 17 C -0.027278 -0.004724 0.005231 -0.034148 0.002036 0.000925 18 H 0.003723 0.000541 -0.000204 -0.000178 -0.000009 0.000021 19 O -0.002143 0.000184 0.010294 0.000941 -0.000019 -0.000406 20 O 0.000941 -0.000019 -0.000406 -0.002143 0.000184 0.010294 21 C 0.000532 0.000028 -0.000878 0.000532 0.000028 -0.000878 22 H -0.001001 0.000003 0.000132 -0.001001 0.000003 0.000132 23 H 0.000144 -0.000002 0.000142 0.000144 -0.000002 0.000142 13 14 15 16 17 18 1 C 0.005106 -0.035563 -0.016836 -0.000007 -0.036276 0.002529 2 C -0.000038 0.369554 -0.049408 0.005332 0.343018 -0.044067 3 C 0.369554 -0.000038 0.343018 -0.044067 -0.049408 0.005332 4 C -0.035563 0.005106 -0.036276 0.002529 -0.016836 -0.000007 5 H -0.000130 -0.004831 0.001161 0.000006 0.001913 0.000257 6 H -0.004831 -0.000130 0.001913 0.000257 0.001161 0.000006 7 C 0.005118 -0.040295 -0.034148 -0.000178 -0.027278 0.003723 8 H -0.000147 -0.002431 0.002036 -0.000009 -0.004724 0.000541 9 H -0.000133 -0.001191 0.000925 0.000021 0.005231 -0.000204 10 C -0.040295 0.005118 -0.027277 0.003723 -0.034148 -0.000178 11 H -0.002431 -0.000147 -0.004724 0.000541 0.002036 -0.000009 12 H -0.001191 -0.000133 0.005231 -0.000204 0.000925 0.000021 13 H 0.608524 0.000001 -0.033903 -0.006161 0.006466 -0.000115 14 H 0.000001 0.608524 0.006466 -0.000115 -0.033903 -0.006161 15 C -0.033903 0.006466 4.983992 0.367388 0.652720 -0.047090 16 H -0.006161 -0.000115 0.367388 0.592862 -0.047090 -0.006086 17 C 0.006466 -0.033903 0.652720 -0.047090 4.983992 0.367388 18 H -0.000115 -0.006161 -0.047090 -0.006086 0.367388 0.592862 19 O -0.000068 0.000921 0.000858 0.000003 0.002649 -0.000059 20 O 0.000921 -0.000068 0.002649 -0.000059 0.000858 0.000003 21 C -0.000360 -0.000360 -0.000137 0.000001 -0.000137 0.000001 22 H 0.000075 0.000075 -0.000114 0.000001 -0.000114 0.000001 23 H -0.000002 -0.000002 0.000015 0.000000 0.000015 0.000000 19 20 21 22 23 1 C 0.219240 -0.031250 -0.053700 0.002399 0.002740 2 C -0.046742 -0.001103 0.000734 0.002595 -0.000398 3 C -0.001103 -0.046742 0.000734 0.002595 -0.000398 4 C -0.031251 0.219240 -0.053700 0.002399 0.002740 5 H -0.044325 0.002536 0.005784 -0.000563 0.000197 6 H 0.002536 -0.044325 0.005784 -0.000563 0.000197 7 C -0.002143 0.000941 0.000532 -0.001001 0.000144 8 H 0.000184 -0.000019 0.000028 0.000003 -0.000002 9 H 0.010294 -0.000406 -0.000878 0.000132 0.000142 10 C 0.000941 -0.002143 0.000532 -0.001001 0.000144 11 H -0.000019 0.000184 0.000028 0.000003 -0.000002 12 H -0.000406 0.010294 -0.000878 0.000132 0.000142 13 H -0.000068 0.000921 -0.000360 0.000075 -0.000002 14 H 0.000921 -0.000068 -0.000360 0.000075 -0.000002 15 C 0.000858 0.002649 -0.000137 -0.000114 0.000015 16 H 0.000003 -0.000059 0.000001 0.000001 0.000000 17 C 0.002649 0.000858 -0.000137 -0.000114 0.000015 18 H -0.000059 0.000003 0.000001 0.000001 0.000000 19 O 8.286402 -0.046041 0.254741 -0.052614 -0.034363 20 O -0.046041 8.286402 0.254742 -0.052614 -0.034363 21 C 0.254741 0.254742 4.661037 0.347649 0.371795 22 H -0.052614 -0.052614 0.347649 0.684270 -0.062484 23 H -0.034363 -0.034363 0.371795 -0.062484 0.604593 Mulliken charges: 1 1 C 0.127512 2 C -0.145189 3 C -0.145189 4 C 0.127512 5 H 0.143031 6 H 0.143031 7 C -0.278817 8 H 0.140511 9 H 0.148172 10 C -0.278817 11 H 0.140511 12 H 0.148172 13 H 0.129606 14 H 0.129606 15 C -0.118459 16 H 0.131314 17 C -0.118459 18 H 0.131314 19 O -0.519639 20 O -0.519639 21 C 0.206030 22 H 0.128737 23 H 0.149150 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270542 2 C -0.015583 3 C -0.015583 4 C 0.270542 7 C 0.009865 10 C 0.009866 15 C 0.012855 17 C 0.012855 19 O -0.519639 20 O -0.519639 21 C 0.483917 Electronic spatial extent (au): = 1324.6018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3627 Y= 0.0000 Z= 0.1180 Tot= 1.3678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5442 YY= -66.7323 ZZ= -63.3265 XY= 0.0000 XZ= -2.0284 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3235 YY= -1.8647 ZZ= 1.5411 XY= 0.0000 XZ= -2.0284 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2889 YYY= 0.0000 ZZZ= -2.6998 XYY= 9.5742 XXY= 0.0000 XXZ= 1.7843 XZZ= -6.5510 YZZ= 0.0000 YYZ= -2.7123 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7478 YYYY= -450.9135 ZZZZ= -383.5125 XXXY= 0.0000 XXXZ= -15.5502 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 8.5371 ZZZY= 0.0000 XXYY= -233.9612 XXZZ= -209.3940 YYZZ= -136.5668 XXYZ= 0.0000 YYXZ= -4.0912 ZZXY= 0.0000 N-N= 6.751502796125D+02 E-N=-2.515465211111D+03 KE= 4.958040101862D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147634 29.026811 2 O -19.147631 29.026764 3 O -10.277424 15.889687 4 O -10.240725 15.887568 5 O -10.240546 15.896269 6 O -10.193954 15.895417 7 O -10.193926 15.886181 8 O -10.185450 15.874845 9 O -10.184623 15.888811 10 O -10.183847 15.882920 11 O -10.183652 15.889398 12 O -1.066446 2.259684 13 O -0.980083 2.722374 14 O -0.861549 1.371631 15 O -0.749167 1.541816 16 O -0.748118 1.508443 17 O -0.740327 1.544519 18 O -0.638071 1.724120 19 O -0.614205 1.554780 20 O -0.590726 1.503593 21 O -0.586763 1.470857 22 O -0.525129 0.984704 23 O -0.508039 1.065285 24 O -0.495025 1.515985 25 O -0.479270 1.456234 26 O -0.448403 1.108649 27 O -0.430743 1.554815 28 O -0.428828 1.401523 29 O -0.406580 1.371357 30 O -0.403564 1.311255 31 O -0.397136 1.177370 32 O -0.385166 1.203669 33 O -0.372627 1.538987 34 O -0.352646 1.601579 35 O -0.329340 2.134979 36 O -0.321985 1.646229 37 O -0.302653 1.509662 38 O -0.301917 1.546051 39 O -0.260833 1.627011 40 O -0.259828 2.131582 41 O -0.236959 1.768589 42 V 0.011863 1.423220 43 V 0.077401 0.945616 44 V 0.096170 1.103955 45 V 0.109635 1.075126 46 V 0.123008 1.951596 47 V 0.130578 1.238739 48 V 0.138359 1.343249 49 V 0.141285 1.025479 50 V 0.154950 1.156464 51 V 0.171044 1.260794 52 V 0.171113 1.662344 53 V 0.171819 1.353803 54 V 0.198275 2.053742 55 V 0.200768 1.223655 56 V 0.210041 1.422913 57 V 0.212941 1.702687 58 V 0.224758 1.708639 59 V 0.225752 1.204661 60 V 0.241481 1.600209 61 V 0.243975 1.642245 62 V 0.253043 1.649171 63 V 0.279779 1.702498 64 V 0.314269 2.572044 65 V 0.344480 1.867584 66 V 0.395239 2.122874 67 V 0.422582 2.116825 68 V 0.486237 1.664174 69 V 0.499993 1.952522 70 V 0.514782 1.786872 71 V 0.531315 1.877806 72 V 0.548111 2.568127 73 V 0.556618 2.002436 74 V 0.562651 2.261720 75 V 0.592830 2.311962 76 V 0.598849 2.405786 77 V 0.604352 2.359971 78 V 0.622747 2.207217 79 V 0.639547 2.525789 80 V 0.640691 2.277226 81 V 0.661571 2.342152 82 V 0.676351 2.524200 83 V 0.678817 2.649081 84 V 0.710294 2.396162 85 V 0.712870 2.251977 86 V 0.768183 2.261100 87 V 0.791222 2.058346 88 V 0.805283 2.667792 89 V 0.809808 2.235322 90 V 0.829228 2.504968 91 V 0.830106 2.670283 92 V 0.839609 2.728687 93 V 0.844211 2.729047 94 V 0.852911 2.491790 95 V 0.859811 2.571888 96 V 0.865718 2.696794 97 V 0.879994 2.626087 98 V 0.898060 2.562438 99 V 0.913478 2.659879 100 V 0.913643 2.391463 101 V 0.933570 2.693883 102 V 0.937587 2.785572 103 V 0.942157 2.781157 104 V 0.961619 2.412224 105 V 1.031210 2.555703 106 V 1.036615 2.761349 107 V 1.074058 2.327836 108 V 1.103325 2.818326 109 V 1.113364 3.133775 110 V 1.161679 2.395416 111 V 1.173733 2.571690 112 V 1.204131 2.572682 113 V 1.221991 2.318113 114 V 1.259613 2.509846 115 V 1.305547 2.580127 116 V 1.331852 2.540077 117 V 1.377152 2.968176 118 V 1.393710 2.869743 119 V 1.490029 2.675629 120 V 1.494263 2.633127 121 V 1.537486 2.718334 122 V 1.581904 2.733797 123 V 1.589690 2.702951 124 V 1.635986 2.843466 125 V 1.640591 2.938180 126 V 1.677476 2.901115 127 V 1.698062 2.990709 128 V 1.718233 3.021858 129 V 1.731211 2.966236 130 V 1.761504 3.076936 131 V 1.776090 3.023223 132 V 1.792765 3.070037 133 V 1.823355 3.323474 134 V 1.826925 3.009070 135 V 1.865830 3.321804 136 V 1.897155 3.230521 137 V 1.923890 3.305529 138 V 1.932225 3.385047 139 V 1.966523 3.813090 140 V 1.990885 3.478854 141 V 2.009062 3.688856 142 V 2.025384 3.448842 143 V 2.048521 3.456303 144 V 2.050603 3.711388 145 V 2.072659 3.502995 146 V 2.101636 3.515520 147 V 2.118541 3.565996 148 V 2.124803 3.541414 149 V 2.188223 3.443979 150 V 2.198863 3.723364 151 V 2.202772 3.985923 152 V 2.236042 3.747294 153 V 2.251604 3.643583 154 V 2.306409 3.762203 155 V 2.350915 3.728392 156 V 2.371662 3.811007 157 V 2.385004 3.778500 158 V 2.406275 3.737973 159 V 2.428270 3.970077 160 V 2.437809 3.883229 161 V 2.447230 3.882010 162 V 2.473052 3.927578 163 V 2.534615 3.959078 164 V 2.574892 4.025792 165 V 2.608784 4.255899 166 V 2.661707 4.187937 167 V 2.666940 4.142466 168 V 2.697143 4.224138 169 V 2.697354 4.170140 170 V 2.731072 4.242182 171 V 2.774365 4.458582 172 V 2.786629 4.314677 173 V 2.823481 4.367718 174 V 2.871938 4.586296 175 V 2.895185 4.661622 176 V 2.913322 4.624337 177 V 2.998365 4.599721 178 V 3.151976 5.081255 179 V 3.997479 10.765984 180 V 4.171020 10.159110 181 V 4.184616 10.552336 182 V 4.264407 10.282728 183 V 4.281453 10.292440 184 V 4.416817 10.680856 185 V 4.428346 10.553697 186 V 4.557177 10.557344 187 V 4.565005 10.641642 188 V 4.709472 11.103183 189 V 5.028505 12.111940 Total kinetic energy from orbitals= 4.958040101862D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012759917 0.007507674 0.002780321 2 6 0.002726983 0.001820308 -0.004852262 3 6 0.002727007 -0.001820567 -0.004852004 4 6 -0.012760132 -0.007507633 0.002780233 5 1 0.006818589 -0.006265413 0.006255190 6 1 0.006818604 0.006265424 0.006255202 7 6 -0.003375953 0.007547599 0.007596199 8 1 -0.003993262 -0.000771262 -0.004261431 9 1 0.005284561 -0.001209669 -0.002940537 10 6 -0.003376378 -0.007547181 0.007595422 11 1 -0.003992660 0.000771027 -0.004261022 12 1 0.005284399 0.001209490 -0.002940532 13 1 -0.000220999 0.008646987 -0.001011573 14 1 -0.000221002 -0.008647000 -0.001011632 15 6 -0.004555857 0.001281055 0.002551415 16 1 0.006964542 0.000394027 -0.003533014 17 6 -0.004555330 -0.001280324 0.002550966 18 1 0.006964028 -0.000394611 -0.003532731 19 8 -0.003183505 -0.013071653 0.004421903 20 8 -0.003183275 0.013071589 0.004421700 21 6 0.018731795 0.000000061 -0.023541782 22 1 -0.007545282 0.000000064 -0.000041563 23 1 0.001403042 0.000000010 0.009571530 ------------------------------------------------------------------- Cartesian Forces: Max 0.023541782 RMS 0.006547740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013039301 RMS 0.003037091 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08375 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25431 0.25787 0.27145 0.27713 0.27808 Eigenvalues --- 0.29934 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33158 0.33158 0.33287 0.33287 0.33737 Eigenvalues --- 0.33775 0.36141 0.36216 0.36216 0.36268 Eigenvalues --- 0.39157 0.39365 0.50944 RFO step: Lambda=-7.83483537D-03 EMin= 3.62608017D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02393571 RMS(Int)= 0.00060936 Iteration 2 RMS(Cart)= 0.00055020 RMS(Int)= 0.00029783 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93618 -0.00190 0.00000 -0.00690 -0.00678 2.92940 R2 2.94320 -0.00461 0.00000 -0.01537 -0.01519 2.92801 R3 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06638 R4 2.72828 -0.00478 0.00000 -0.01169 -0.01173 2.71655 R5 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R6 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R7 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R8 2.93618 -0.00190 0.00000 -0.00690 -0.00678 2.92940 R9 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R10 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R11 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R12 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06638 R13 2.72829 -0.00478 0.00000 -0.01169 -0.01173 2.71655 R14 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R15 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R16 2.91803 0.00363 0.00000 0.01766 0.01742 2.93545 R17 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R18 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R19 2.03745 0.00607 0.00000 0.01639 0.01639 2.05384 R20 2.53608 -0.00451 0.00000 -0.01018 -0.01029 2.52579 R21 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R22 2.71839 -0.01304 0.00000 -0.03306 -0.03293 2.68546 R23 2.71839 -0.01304 0.00000 -0.03306 -0.03293 2.68546 R24 2.07711 -0.00125 0.00000 -0.00362 -0.00362 2.07349 R25 2.07777 -0.00404 0.00000 -0.01170 -0.01170 2.06607 A1 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 A2 1.95101 -0.00290 0.00000 -0.03698 -0.03839 1.91262 A3 1.95072 0.00338 0.00000 0.03617 0.03607 1.98679 A4 1.99175 -0.00099 0.00000 -0.03062 -0.03175 1.96000 A5 1.83642 -0.00157 0.00000 -0.00052 -0.00069 1.83573 A6 1.81457 0.00220 0.00000 0.04218 0.04285 1.85743 A7 1.90732 -0.00100 0.00000 -0.00715 -0.00717 1.90015 A8 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A9 1.84543 0.00091 0.00000 0.01530 0.01532 1.86075 A10 1.93128 -0.00011 0.00000 0.00329 0.00318 1.93445 A11 1.87395 0.00148 0.00000 0.01239 0.01242 1.88637 A12 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A13 1.90732 -0.00100 0.00000 -0.00715 -0.00717 1.90015 A14 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A15 1.84543 0.00091 0.00000 0.01530 0.01532 1.86075 A16 1.93128 -0.00011 0.00000 0.00329 0.00318 1.93445 A17 1.87395 0.00148 0.00000 0.01239 0.01242 1.88637 A18 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A19 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 A20 1.99175 -0.00099 0.00000 -0.03062 -0.03175 1.96000 A21 1.83642 -0.00157 0.00000 -0.00052 -0.00069 1.83573 A22 1.95101 -0.00290 0.00000 -0.03698 -0.03839 1.91262 A23 1.95072 0.00338 0.00000 0.03617 0.03607 1.98679 A24 1.81457 0.00220 0.00000 0.04218 0.04285 1.85743 A25 1.91162 -0.00082 0.00000 -0.01314 -0.01311 1.89852 A26 1.90691 0.00013 0.00000 -0.00068 -0.00061 1.90629 A27 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A28 1.85904 -0.00024 0.00000 0.00182 0.00169 1.86072 A29 1.92926 0.00113 0.00000 0.00998 0.00990 1.93916 A30 1.93615 0.00126 0.00000 0.01251 0.01241 1.94857 A31 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A32 1.91162 -0.00082 0.00000 -0.01314 -0.01311 1.89852 A33 1.90691 0.00013 0.00000 -0.00068 -0.00062 1.90629 A34 1.92926 0.00113 0.00000 0.00998 0.00990 1.93916 A35 1.93615 0.00126 0.00000 0.01251 0.01241 1.94856 A36 1.85904 -0.00024 0.00000 0.00182 0.00169 1.86072 A37 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A38 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A39 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17626 A40 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A41 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A42 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17626 A43 1.91061 -0.00017 0.00000 -0.00788 -0.00762 1.90299 A44 1.91061 -0.00017 0.00000 -0.00788 -0.00762 1.90299 A45 1.87073 0.00347 0.00000 0.01795 0.01770 1.88843 A46 1.91190 0.00110 0.00000 0.00983 0.00968 1.92158 A47 1.87344 0.00160 0.00000 0.02230 0.02160 1.89504 A48 1.91190 0.00110 0.00000 0.00983 0.00968 1.92158 A49 1.87344 0.00160 0.00000 0.02230 0.02160 1.89504 A50 2.01672 -0.00807 0.00000 -0.07573 -0.07566 1.94106 D1 -1.03558 -0.00223 0.00000 -0.01941 -0.01933 -1.05491 D2 3.11893 -0.00130 0.00000 -0.01225 -0.01217 3.10676 D3 0.97655 -0.00051 0.00000 -0.00047 -0.00032 0.97623 D4 3.02016 0.00107 0.00000 0.05173 0.05117 3.07133 D5 0.89149 0.00201 0.00000 0.05888 0.05832 0.94982 D6 -1.25089 0.00279 0.00000 0.07067 0.07017 -1.18071 D7 0.99434 -0.00199 0.00000 -0.00060 -0.00044 0.99390 D8 -1.13433 -0.00105 0.00000 0.00655 0.00671 -1.12762 D9 3.00648 -0.00027 0.00000 0.01834 0.01856 3.02504 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.20451 0.00444 0.00000 0.07607 0.07573 -2.12878 D12 2.10086 0.00324 0.00000 0.04075 0.04059 2.14145 D13 2.20451 -0.00444 0.00000 -0.07607 -0.07573 2.12878 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -1.97781 -0.00121 0.00000 -0.03531 -0.03514 -2.01296 D16 -2.10086 -0.00324 0.00000 -0.04075 -0.04059 -2.14145 D17 1.97781 0.00121 0.00000 0.03531 0.03514 2.01296 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.88074 -0.00143 0.00000 -0.01819 -0.01826 -1.89900 D20 0.19609 -0.00027 0.00000 -0.00337 -0.00323 0.19286 D21 2.29517 -0.00108 0.00000 -0.01875 -0.01959 2.27558 D22 -3.12063 0.00115 0.00000 0.01239 0.01245 -3.10819 D23 -1.09045 0.00047 0.00000 0.00677 0.00679 -1.08366 D24 1.03881 0.00120 0.00000 0.01519 0.01511 1.05391 D25 -0.99398 0.00015 0.00000 -0.00289 -0.00291 -0.99688 D26 1.03621 -0.00053 0.00000 -0.00851 -0.00856 1.02765 D27 -3.11773 0.00019 0.00000 -0.00009 -0.00024 -3.11797 D28 1.16880 -0.00020 0.00000 -0.00845 -0.00846 1.16034 D29 -3.08421 -0.00087 0.00000 -0.01408 -0.01411 -3.09832 D30 -0.95495 -0.00015 0.00000 -0.00566 -0.00580 -0.96075 D31 -1.03106 0.00087 0.00000 0.00293 0.00269 -1.02837 D32 2.12569 0.00019 0.00000 -0.00160 -0.00182 2.12387 D33 1.00380 0.00087 0.00000 0.00806 0.00815 1.01195 D34 -2.12264 0.00019 0.00000 0.00354 0.00364 -2.11900 D35 3.13983 0.00112 0.00000 0.01274 0.01263 -3.13072 D36 0.01340 0.00044 0.00000 0.00821 0.00812 0.02151 D37 1.03559 0.00223 0.00000 0.01941 0.01933 1.05491 D38 -3.02016 -0.00107 0.00000 -0.05173 -0.05117 -3.07133 D39 -0.99434 0.00199 0.00000 0.00060 0.00044 -0.99390 D40 -3.11893 0.00130 0.00000 0.01225 0.01217 -3.10676 D41 -0.89149 -0.00201 0.00000 -0.05889 -0.05832 -0.94982 D42 1.13433 0.00105 0.00000 -0.00655 -0.00671 1.12762 D43 -0.97655 0.00051 0.00000 0.00047 0.00032 -0.97623 D44 1.25089 -0.00279 0.00000 -0.07067 -0.07017 1.18071 D45 -3.00648 0.00027 0.00000 -0.01834 -0.01856 -3.02504 D46 -1.03881 -0.00120 0.00000 -0.01518 -0.01511 -1.05391 D47 3.12063 -0.00115 0.00000 -0.01239 -0.01245 3.10819 D48 1.09045 -0.00047 0.00000 -0.00677 -0.00679 1.08366 D49 3.11773 -0.00019 0.00000 0.00009 0.00024 3.11797 D50 0.99398 -0.00015 0.00000 0.00289 0.00291 0.99688 D51 -1.03621 0.00053 0.00000 0.00851 0.00856 -1.02765 D52 0.95495 0.00015 0.00000 0.00566 0.00580 0.96075 D53 -1.16880 0.00020 0.00000 0.00845 0.00846 -1.16034 D54 3.08420 0.00087 0.00000 0.01408 0.01411 3.09832 D55 -2.12569 -0.00019 0.00000 0.00160 0.00182 -2.12387 D56 1.03106 -0.00087 0.00000 -0.00293 -0.00270 1.02837 D57 2.12264 -0.00019 0.00000 -0.00354 -0.00364 2.11900 D58 -1.00380 -0.00087 0.00000 -0.00807 -0.00815 -1.01195 D59 -0.01340 -0.00044 0.00000 -0.00821 -0.00811 -0.02151 D60 -3.13983 -0.00112 0.00000 -0.01274 -0.01263 3.13072 D61 -0.19609 0.00027 0.00000 0.00337 0.00323 -0.19286 D62 1.88074 0.00143 0.00000 0.01819 0.01826 1.89900 D63 -2.29517 0.00108 0.00000 0.01875 0.01959 -2.27558 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.11320 -0.00123 0.00000 -0.01679 -0.01683 2.09637 D66 -2.11179 -0.00002 0.00000 -0.00039 -0.00032 -2.11211 D67 -2.11320 0.00123 0.00000 0.01679 0.01683 -2.09637 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.05819 0.00121 0.00000 0.01640 0.01651 2.07471 D70 2.11179 0.00002 0.00000 0.00039 0.00032 2.11211 D71 -2.05820 -0.00121 0.00000 -0.01640 -0.01651 -2.07471 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.12519 0.00084 0.00000 0.00553 0.00532 3.13050 D75 -3.12519 -0.00084 0.00000 -0.00553 -0.00532 -3.13050 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.32231 -0.00047 0.00000 0.00155 0.00137 -0.32094 D78 1.75069 0.00345 0.00000 0.02899 0.02911 1.77980 D79 -2.33029 -0.00479 0.00000 -0.04386 -0.04430 -2.37459 D80 0.32231 0.00047 0.00000 -0.00155 -0.00137 0.32094 D81 -1.75069 -0.00345 0.00000 -0.02899 -0.02911 -1.77980 D82 2.33029 0.00479 0.00000 0.04386 0.04430 2.37459 Item Value Threshold Converged? Maximum Force 0.013039 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.134605 0.001800 NO RMS Displacement 0.023973 0.001200 NO Predicted change in Energy=-4.221544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431592 0.774719 -0.821551 2 6 0 0.793834 1.291928 -0.025402 3 6 0 0.793834 -1.291928 -0.025403 4 6 0 -0.431592 -0.774719 -0.821552 5 1 0 -0.413205 1.189640 -1.833089 6 1 0 -0.413206 -1.189640 -1.833090 7 6 0 0.697407 0.776687 1.434662 8 1 0 1.545284 1.170937 2.004231 9 1 0 -0.207798 1.180691 1.900603 10 6 0 0.697407 -0.776688 1.434662 11 1 0 1.545284 -1.170938 2.004231 12 1 0 -0.207797 -1.180692 1.900602 13 1 0 0.819737 -2.384880 -0.051286 14 1 0 0.819736 2.384880 -0.051284 15 6 0 2.022002 -0.668295 -0.665186 16 1 0 2.819092 -1.286862 -1.069236 17 6 0 2.022002 0.668296 -0.665186 18 1 0 2.819092 1.286863 -1.069235 19 8 0 -1.696131 1.151132 -0.250789 20 8 0 -1.696131 -1.151132 -0.250788 21 6 0 -2.312549 0.000000 0.309932 22 1 0 -2.189939 0.000001 1.400306 23 1 0 -3.369598 0.000000 0.030673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550170 0.000000 3 C 2.531116 2.583855 0.000000 4 C 1.549438 2.531116 1.550170 0.000000 5 H 1.093484 2.176037 3.298917 2.209582 0.000000 6 H 2.209582 3.298917 2.176037 1.093484 2.379280 7 C 2.522924 1.551309 2.533822 2.961756 3.475945 8 H 3.471322 2.167655 3.278688 3.959629 4.308255 9 H 2.761344 2.173737 3.290381 3.359142 3.739349 10 C 2.961757 2.533823 1.551309 2.522924 3.972167 11 H 3.959630 3.278688 2.167655 3.471322 4.912539 12 H 3.359143 3.290381 2.173737 2.761344 4.427316 13 H 3.484566 3.676990 1.093566 2.179851 4.179972 14 H 2.179851 1.093566 3.676990 3.484566 2.474585 15 C 2.850766 2.400041 1.518762 2.460874 3.278133 16 H 3.857254 3.441136 2.278439 3.300089 4.142980 17 C 2.460874 1.518762 2.400041 2.850766 2.750642 18 H 3.300088 2.278439 3.441136 3.857254 3.322750 19 O 1.437538 2.504106 3.495606 2.373548 2.037414 20 O 2.373548 3.495606 2.504105 1.437538 3.103029 21 C 2.327755 3.380997 3.380997 2.327756 3.100854 22 H 2.937452 3.550298 3.550299 2.937452 3.876451 23 H 3.155687 4.359632 4.359632 3.155687 3.691763 6 7 8 9 10 6 H 0.000000 7 C 3.972167 0.000000 8 H 4.912539 1.094868 0.000000 9 H 4.427315 1.095315 1.756169 0.000000 10 C 3.475945 1.553375 2.199215 2.206316 0.000000 11 H 4.308255 2.199215 2.341875 2.934995 1.094868 12 H 3.739349 2.206316 2.934995 2.361384 1.095315 13 H 2.474585 3.495499 4.170780 4.192731 2.193008 14 H 4.179972 2.193008 2.495039 2.513117 3.495499 15 C 2.750643 2.872610 3.276557 3.869629 2.485088 16 H 3.322751 3.876763 4.136371 4.906202 3.321344 17 C 3.278134 2.485088 2.757843 3.437706 2.872610 18 H 4.142980 3.321344 3.328997 4.241847 3.876763 19 O 3.103029 2.951267 3.948706 2.616199 3.505176 20 O 2.037414 3.505175 4.580817 3.504428 2.951267 21 C 3.100853 3.305767 4.373170 2.890371 3.305768 22 H 3.876451 2.990182 3.960771 2.360765 2.990183 23 H 3.691763 4.372066 5.424214 3.858452 4.372067 11 12 13 14 15 11 H 0.000000 12 H 1.756169 0.000000 13 H 2.495039 2.513117 0.000000 14 H 4.170780 4.192731 4.769760 0.000000 15 C 2.757842 3.437706 2.183799 3.338293 0.000000 16 H 3.328997 4.241847 2.497857 4.302945 1.086845 17 C 3.276557 3.869629 3.338293 2.183799 1.336591 18 H 4.136371 4.906202 4.302945 2.497857 2.149710 19 O 4.580818 3.504429 4.344281 2.809185 4.160115 20 O 3.948705 2.616198 2.809185 4.344280 3.772184 21 C 4.373171 2.890371 3.953397 3.953396 4.492862 22 H 3.960772 2.360767 4.105231 4.105229 4.738494 23 H 5.424214 3.858453 4.821296 4.821296 5.477244 16 17 18 19 20 16 H 0.000000 17 C 2.149709 0.000000 18 H 2.573725 1.086846 0.000000 19 O 5.196240 3.772184 4.590807 0.000000 20 O 4.590808 4.160115 5.196240 2.302264 0.000000 21 C 5.467345 4.492862 5.467345 1.421086 1.421086 22 H 5.731060 4.738494 5.731059 2.072454 2.072454 23 H 6.416051 5.477243 6.416050 2.050566 2.050566 21 22 23 21 C 0.000000 22 H 1.097246 0.000000 23 H 1.093316 1.807620 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426062 0.774719 -0.824523 2 6 0 0.799521 1.291928 -0.028617 3 6 0 0.799522 -1.291928 -0.028619 4 6 0 -0.426062 -0.774719 -0.824524 5 1 0 -0.407876 1.189641 -1.836065 6 1 0 -0.407877 -1.189639 -1.836066 7 6 0 0.703385 0.776687 1.431466 8 1 0 1.551375 1.170936 2.000866 9 1 0 -0.201727 1.180690 1.897586 10 6 0 0.703386 -0.776689 1.431465 11 1 0 1.551376 -1.170938 2.000865 12 1 0 -0.201726 -1.180693 1.897585 13 1 0 0.825420 -2.384880 -0.054508 14 1 0 0.825419 2.384880 -0.054504 15 6 0 2.027563 -0.668295 -0.668646 16 1 0 2.824573 -1.286861 -1.072855 17 6 0 2.027563 0.668296 -0.668645 18 1 0 2.824572 1.286864 -1.072853 19 8 0 -1.690488 1.151132 -0.253509 20 8 0 -1.690487 -1.151132 -0.253510 21 6 0 -2.306794 0.000000 0.307334 22 1 0 -2.183967 0.000000 1.397683 23 1 0 -3.363899 0.000000 0.028285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131763 1.1749108 1.0760491 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8537242588 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\exo_product_end_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000237 0.000000 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501307 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004579664 0.002795915 0.001422286 2 6 0.000828312 0.000367624 -0.001054782 3 6 0.000828399 -0.000367692 -0.001054718 4 6 -0.004579817 -0.002795891 0.001422305 5 1 0.000660966 -0.000472189 -0.000634400 6 1 0.000660988 0.000472187 -0.000634396 7 6 0.000468034 0.000844928 0.001463180 8 1 0.000096680 -0.000523327 0.000120800 9 1 -0.000187716 -0.000446471 -0.000572492 10 6 0.000467978 -0.000844877 0.001463050 11 1 0.000096697 0.000523307 0.000120833 12 1 -0.000187710 0.000446451 -0.000572463 13 1 -0.000146404 -0.000326934 0.000210876 14 1 -0.000146391 0.000326953 0.000210879 15 6 -0.002335636 -0.003877113 0.000505634 16 1 0.000592975 0.000880992 -0.000152844 17 6 -0.002335609 0.003877183 0.000505631 18 1 0.000592990 -0.000881029 -0.000152831 19 8 0.002392514 -0.005024706 0.000431527 20 8 0.002392535 0.005024668 0.000431500 21 6 0.008447561 0.000000063 -0.007950540 22 1 -0.001889128 -0.000000019 0.002513934 23 1 -0.002138555 -0.000000024 0.001957029 ------------------------------------------------------------------- Cartesian Forces: Max 0.008447561 RMS 0.002202772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005117720 RMS 0.000931854 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 5.0454D-01 8.6863D-01 Trust test= 1.03D+00 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01261 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04477 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08430 0.08831 0.09161 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15550 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23705 0.24191 Eigenvalues --- 0.25246 0.25776 0.27139 0.27760 0.27794 Eigenvalues --- 0.29958 0.32055 0.32905 0.32923 0.32939 Eigenvalues --- 0.33108 0.33158 0.33250 0.33287 0.33738 Eigenvalues --- 0.34360 0.35016 0.36138 0.36216 0.36267 Eigenvalues --- 0.39366 0.39476 0.51662 RFO step: Lambda=-5.94452301D-04 EMin= 3.65464948D-03 Quartic linear search produced a step of 0.10587. Iteration 1 RMS(Cart)= 0.00902524 RMS(Int)= 0.00009111 Iteration 2 RMS(Cart)= 0.00007527 RMS(Int)= 0.00004028 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92940 -0.00015 -0.00072 -0.00012 -0.00082 2.92857 R2 2.92801 0.00059 -0.00161 0.00648 0.00487 2.93288 R3 2.06638 0.00042 -0.00267 0.00217 -0.00049 2.06589 R4 2.71655 -0.00512 -0.00124 -0.01361 -0.01487 2.70168 R5 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R6 2.06654 0.00032 -0.00271 0.00185 -0.00086 2.06568 R7 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R8 2.92940 -0.00015 -0.00072 -0.00012 -0.00082 2.92857 R9 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R10 2.06654 0.00032 -0.00271 0.00185 -0.00086 2.06568 R11 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R12 2.06638 0.00042 -0.00267 0.00217 -0.00049 2.06589 R13 2.71655 -0.00512 -0.00124 -0.01361 -0.01487 2.70168 R14 2.06900 -0.00005 -0.00175 0.00033 -0.00141 2.06759 R15 2.06985 -0.00025 -0.00190 -0.00030 -0.00219 2.06765 R16 2.93545 0.00055 0.00184 0.00092 0.00272 2.93818 R17 2.06900 -0.00005 -0.00175 0.00034 -0.00141 2.06759 R18 2.06985 -0.00025 -0.00190 -0.00030 -0.00219 2.06765 R19 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R20 2.52579 0.00265 -0.00109 0.00539 0.00430 2.53009 R21 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R22 2.68546 -0.00402 -0.00349 -0.01166 -0.01511 2.67035 R23 2.68546 -0.00402 -0.00349 -0.01166 -0.01511 2.67035 R24 2.07349 0.00229 -0.00038 0.00759 0.00720 2.08070 R25 2.06607 0.00157 -0.00124 0.00549 0.00425 2.07032 A1 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91227 A2 1.91262 0.00003 -0.00406 0.00249 -0.00174 1.91088 A3 1.98679 -0.00029 0.00382 -0.00724 -0.00342 1.98337 A4 1.96000 -0.00020 -0.00336 -0.00305 -0.00652 1.95347 A5 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83311 A6 1.85743 0.00069 0.00454 0.00829 0.01291 1.87034 A7 1.90015 0.00006 -0.00076 -0.00002 -0.00078 1.89937 A8 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A9 1.86075 -0.00064 0.00162 -0.00653 -0.00492 1.85583 A10 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A11 1.88637 0.00005 0.00131 -0.00059 0.00072 1.88709 A12 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A13 1.90015 0.00006 -0.00076 -0.00002 -0.00078 1.89937 A14 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A15 1.86075 -0.00064 0.00162 -0.00653 -0.00492 1.85583 A16 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A17 1.88637 0.00005 0.00131 -0.00059 0.00072 1.88709 A18 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A19 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91227 A20 1.96000 -0.00020 -0.00336 -0.00305 -0.00652 1.95347 A21 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83311 A22 1.91262 0.00003 -0.00406 0.00249 -0.00174 1.91088 A23 1.98679 -0.00029 0.00382 -0.00724 -0.00342 1.98337 A24 1.85743 0.00069 0.00454 0.00829 0.01291 1.87034 A25 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90319 A26 1.90629 -0.00025 -0.00007 -0.00453 -0.00460 1.90170 A27 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A28 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A29 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A30 1.94857 -0.00018 0.00131 -0.00538 -0.00409 1.94447 A31 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A32 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90319 A33 1.90629 -0.00025 -0.00007 -0.00453 -0.00460 1.90170 A34 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A35 1.94856 -0.00018 0.00131 -0.00538 -0.00409 1.94447 A36 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A37 2.11295 0.00103 0.00348 0.00500 0.00848 2.12142 A38 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A39 2.17626 -0.00116 -0.00286 -0.00803 -0.01089 2.16537 A40 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A41 2.11295 0.00103 0.00348 0.00500 0.00848 2.12142 A42 2.17626 -0.00116 -0.00286 -0.00803 -0.01089 2.16537 A43 1.90299 -0.00005 -0.00081 -0.00127 -0.00204 1.90095 A44 1.90299 -0.00005 -0.00081 -0.00127 -0.00204 1.90095 A45 1.88843 0.00108 0.00187 0.00324 0.00504 1.89347 A46 1.92158 0.00034 0.00102 0.00510 0.00607 1.92764 A47 1.89504 0.00030 0.00229 0.00479 0.00693 1.90197 A48 1.92158 0.00034 0.00102 0.00510 0.00607 1.92764 A49 1.89504 0.00030 0.00229 0.00479 0.00693 1.90197 A50 1.94106 -0.00226 -0.00801 -0.02236 -0.03035 1.91071 D1 -1.05491 0.00034 -0.00205 0.00363 0.00159 -1.05332 D2 3.10676 0.00023 -0.00129 0.00228 0.00101 3.10777 D3 0.97623 0.00008 -0.00003 -0.00053 -0.00054 0.97569 D4 3.07133 0.00039 0.00542 0.00467 0.01002 3.08135 D5 0.94982 0.00028 0.00617 0.00332 0.00943 0.95925 D6 -1.18071 0.00014 0.00743 0.00051 0.00789 -1.17282 D7 0.99390 -0.00031 -0.00005 -0.00291 -0.00296 0.99094 D8 -1.12762 -0.00042 0.00071 -0.00426 -0.00355 -1.13116 D9 3.02504 -0.00057 0.00197 -0.00707 -0.00509 3.01995 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.12878 -0.00009 0.00802 -0.00232 0.00566 -2.12312 D12 2.14145 -0.00050 0.00430 -0.00920 -0.00492 2.13653 D13 2.12878 0.00009 -0.00802 0.00232 -0.00566 2.12312 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01296 -0.00042 -0.00372 -0.00688 -0.01058 -2.02354 D16 -2.14145 0.00050 -0.00430 0.00920 0.00492 -2.13653 D17 2.01296 0.00042 0.00372 0.00688 0.01058 2.02354 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.89900 0.00016 -0.00193 0.01028 0.00832 -1.89068 D20 0.19286 -0.00002 -0.00034 0.00661 0.00626 0.19912 D21 2.27558 -0.00018 -0.00207 0.00583 0.00364 2.27922 D22 -3.10819 -0.00051 0.00132 -0.00168 -0.00036 -3.10854 D23 -1.08366 -0.00012 0.00072 0.00484 0.00555 -1.07810 D24 1.05391 -0.00043 0.00160 -0.00334 -0.00175 1.05216 D25 -0.99688 -0.00022 -0.00031 0.00119 0.00088 -0.99600 D26 1.02765 0.00018 -0.00091 0.00770 0.00679 1.03444 D27 -3.11797 -0.00014 -0.00003 -0.00047 -0.00051 -3.11848 D28 1.16034 0.00019 -0.00090 0.00635 0.00546 1.16580 D29 -3.09832 0.00058 -0.00149 0.01287 0.01137 -3.08695 D30 -0.96075 0.00027 -0.00061 0.00469 0.00407 -0.95668 D31 -1.02837 -0.00004 0.00029 -0.00063 -0.00038 -1.02874 D32 2.12387 0.00013 -0.00019 0.00559 0.00539 2.12926 D33 1.01195 -0.00027 0.00086 -0.00433 -0.00346 1.00849 D34 -2.11900 -0.00011 0.00039 0.00189 0.00230 -2.11669 D35 -3.13072 -0.00010 0.00134 -0.00192 -0.00060 -3.13133 D36 0.02151 0.00006 0.00086 0.00429 0.00516 0.02667 D37 1.05491 -0.00034 0.00205 -0.00363 -0.00159 1.05332 D38 -3.07133 -0.00039 -0.00542 -0.00467 -0.01002 -3.08135 D39 -0.99390 0.00031 0.00005 0.00291 0.00296 -0.99094 D40 -3.10676 -0.00023 0.00129 -0.00228 -0.00101 -3.10777 D41 -0.94982 -0.00028 -0.00617 -0.00332 -0.00943 -0.95925 D42 1.12762 0.00042 -0.00071 0.00426 0.00355 1.13116 D43 -0.97623 -0.00008 0.00003 0.00053 0.00054 -0.97569 D44 1.18071 -0.00014 -0.00743 -0.00051 -0.00789 1.17282 D45 -3.02504 0.00057 -0.00196 0.00707 0.00509 -3.01995 D46 -1.05391 0.00043 -0.00160 0.00334 0.00175 -1.05216 D47 3.10819 0.00051 -0.00132 0.00168 0.00036 3.10854 D48 1.08366 0.00012 -0.00072 -0.00484 -0.00555 1.07810 D49 3.11797 0.00014 0.00003 0.00047 0.00051 3.11848 D50 0.99688 0.00022 0.00031 -0.00119 -0.00088 0.99600 D51 -1.02765 -0.00018 0.00091 -0.00770 -0.00679 -1.03444 D52 0.96075 -0.00027 0.00061 -0.00469 -0.00407 0.95668 D53 -1.16034 -0.00019 0.00090 -0.00635 -0.00546 -1.16580 D54 3.09832 -0.00058 0.00149 -0.01287 -0.01137 3.08695 D55 -2.12387 -0.00013 0.00019 -0.00559 -0.00538 -2.12926 D56 1.02837 0.00004 -0.00029 0.00063 0.00038 1.02874 D57 2.11900 0.00011 -0.00039 -0.00189 -0.00230 2.11669 D58 -1.01195 0.00027 -0.00086 0.00433 0.00346 -1.00849 D59 -0.02151 -0.00006 -0.00086 -0.00429 -0.00516 -0.02667 D60 3.13072 0.00010 -0.00134 0.00192 0.00060 3.13133 D61 -0.19286 0.00002 0.00034 -0.00661 -0.00626 -0.19912 D62 1.89900 -0.00016 0.00193 -0.01028 -0.00832 1.89068 D63 -2.27558 0.00018 0.00207 -0.00583 -0.00364 -2.27922 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.09637 0.00033 -0.00178 0.00717 0.00538 2.10175 D66 -2.11211 0.00036 -0.00003 0.00773 0.00770 -2.10441 D67 -2.09637 -0.00033 0.00178 -0.00717 -0.00538 -2.10175 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.07471 0.00003 0.00175 0.00056 0.00232 2.07702 D70 2.11211 -0.00036 0.00003 -0.00773 -0.00770 2.10441 D71 -2.07471 -0.00003 -0.00175 -0.00056 -0.00232 -2.07702 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.13050 -0.00015 0.00056 -0.00638 -0.00579 3.12471 D75 -3.13050 0.00015 -0.00056 0.00638 0.00579 -3.12471 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.32094 -0.00026 0.00014 -0.01222 -0.01212 -0.33306 D78 1.77980 0.00102 0.00308 -0.00097 0.00215 1.78195 D79 -2.37459 -0.00137 -0.00469 -0.02232 -0.02710 -2.40169 D80 0.32094 0.00026 -0.00014 0.01222 0.01212 0.33306 D81 -1.77980 -0.00102 -0.00308 0.00097 -0.00215 -1.78195 D82 2.37459 0.00137 0.00469 0.02232 0.02710 2.40169 Item Value Threshold Converged? Maximum Force 0.005118 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.060055 0.001800 NO RMS Displacement 0.009040 0.001200 NO Predicted change in Energy=-3.418834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431827 0.776007 -0.825233 2 6 0 0.790766 1.294981 -0.026726 3 6 0 0.790766 -1.294981 -0.026727 4 6 0 -0.431827 -0.776007 -0.825233 5 1 0 -0.405214 1.184223 -1.839030 6 1 0 -0.405215 -1.184222 -1.839031 7 6 0 0.691403 0.777408 1.434821 8 1 0 1.535092 1.169579 2.010574 9 1 0 -0.218751 1.176821 1.892278 10 6 0 0.691403 -0.777408 1.434821 11 1 0 1.535092 -1.169580 2.010573 12 1 0 -0.218751 -1.176822 1.892277 13 1 0 0.816122 -2.387511 -0.051670 14 1 0 0.816121 2.387511 -0.051669 15 6 0 2.014160 -0.669434 -0.666207 16 1 0 2.819462 -1.278594 -1.069988 17 6 0 2.014160 0.669434 -0.666207 18 1 0 2.819461 1.278594 -1.069987 19 8 0 -1.688903 1.146741 -0.254032 20 8 0 -1.688903 -1.146741 -0.254031 21 6 0 -2.291676 0.000000 0.310304 22 1 0 -2.168932 0.000000 1.404497 23 1 0 -3.358836 0.000000 0.062453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549735 0.000000 3 C 2.534035 2.589962 0.000000 4 C 1.552014 2.534035 1.549735 0.000000 5 H 1.093222 2.174185 3.295643 2.207033 0.000000 6 H 2.207033 3.295643 2.174185 1.093222 2.368446 7 C 2.523785 1.553666 2.537871 2.963543 3.476517 8 H 3.473538 2.172634 3.283089 3.961802 4.310969 9 H 2.755162 2.171558 3.288086 3.353178 3.735972 10 C 2.963543 2.537871 1.553666 2.523785 3.970979 11 H 3.961802 3.283089 2.172634 3.473538 4.911683 12 H 3.353178 3.288086 2.171557 2.755161 4.419498 13 H 3.487638 3.682663 1.093109 2.180073 4.176554 14 H 2.180073 1.093109 3.682663 3.487638 2.476736 15 C 2.845600 2.400949 1.515565 2.453467 3.265721 16 H 3.853851 3.439082 2.281287 3.298996 4.129822 17 C 2.453467 1.515565 2.400949 2.845600 2.737499 18 H 3.298996 2.281287 3.439082 3.853851 3.316454 19 O 1.429670 2.494474 3.487468 2.367165 2.039971 20 O 2.367165 3.487467 2.494474 1.429670 3.097333 21 C 2.313151 3.360359 3.360359 2.313151 3.095280 22 H 2.931112 3.533438 3.533439 2.931112 3.877313 23 H 3.155559 4.347887 4.347887 3.155559 3.707007 6 7 8 9 10 6 H 0.000000 7 C 3.970979 0.000000 8 H 4.911683 1.094121 0.000000 9 H 4.419498 1.094156 1.757843 0.000000 10 C 3.476517 1.554816 2.198650 2.203783 0.000000 11 H 4.310969 2.198650 2.339159 2.931818 1.094121 12 H 3.735971 2.203783 2.931818 2.353643 1.094156 13 H 2.476736 3.498846 4.174046 4.189792 2.194912 14 H 4.176554 2.194912 2.500624 2.513098 3.498846 15 C 2.737499 2.873562 3.282778 3.865280 2.485088 16 H 3.316455 3.876835 4.139205 4.902531 3.324739 17 C 3.265721 2.485088 2.764924 3.433537 2.873562 18 H 4.129822 3.324739 3.339363 4.244538 3.876834 19 O 3.097332 2.941851 3.939937 2.601710 3.495773 20 O 2.039971 3.495773 4.570330 3.488113 2.941850 21 C 3.095280 3.281411 4.347756 2.860868 3.281411 22 H 3.877313 2.964253 3.931289 2.329387 2.964253 23 H 3.707006 4.346515 5.395704 3.820118 4.346515 11 12 13 14 15 11 H 0.000000 12 H 1.757843 0.000000 13 H 2.500624 2.513097 0.000000 14 H 4.174046 4.189792 4.775021 0.000000 15 C 2.764924 3.433537 2.182829 3.340339 0.000000 16 H 3.339363 4.244538 2.506001 4.300078 1.087486 17 C 3.282777 3.865280 3.340339 2.182829 1.338868 18 H 4.139204 4.902531 4.300078 2.506001 2.146244 19 O 4.570331 3.488113 4.336708 2.802786 4.145004 20 O 3.939937 2.601710 2.802786 4.336707 3.756380 21 C 4.347757 2.860868 3.935688 3.935687 4.465640 22 H 3.931290 2.329387 4.090376 4.090375 4.715317 23 H 5.395704 3.820118 4.810769 4.810769 5.463348 16 17 18 19 20 16 H 0.000000 17 C 2.146244 0.000000 18 H 2.557188 1.087486 0.000000 19 O 5.183955 3.756380 4.583505 0.000000 20 O 4.583505 4.145004 5.183955 2.293482 0.000000 21 C 5.446442 4.465640 5.446442 1.413090 1.413090 22 H 5.713313 4.715317 5.713313 2.072718 2.072718 23 H 6.410037 5.463348 6.410037 2.050330 2.050330 21 22 23 21 C 0.000000 22 H 1.101057 0.000000 23 H 1.095564 1.793587 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425711 0.776007 -0.827474 2 6 0 0.796073 1.294981 -0.027731 3 6 0 0.796073 -1.294981 -0.027732 4 6 0 -0.425711 -0.776007 -0.827475 5 1 0 -0.398072 1.184223 -1.841245 6 1 0 -0.398073 -1.184222 -1.841245 7 6 0 0.695230 0.777408 1.433716 8 1 0 1.538336 1.169579 2.010322 9 1 0 -0.215386 1.176821 1.890250 10 6 0 0.695230 -0.777408 1.433715 11 1 0 1.538336 -1.169580 2.010321 12 1 0 -0.215386 -1.176822 1.890250 13 1 0 0.821454 -2.387511 -0.052649 14 1 0 0.821454 2.387511 -0.052648 15 6 0 2.020114 -0.669434 -0.665973 16 1 0 2.825824 -1.278594 -1.068938 17 6 0 2.020114 0.669434 -0.665972 18 1 0 2.825823 1.278594 -1.068937 19 8 0 -1.683365 1.146741 -0.257546 20 8 0 -1.683365 -1.146741 -0.257546 21 6 0 -2.286709 0.000000 0.306179 22 1 0 -2.165072 0.000000 1.400496 23 1 0 -3.353617 0.000000 0.057247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115824 1.1830419 1.0837455 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1241702902 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\exo_product_end_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000773 0.000000 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850258 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000804451 0.001270201 0.000980876 2 6 0.001110870 -0.000597338 -0.000412616 3 6 0.001110891 0.000597353 -0.000412611 4 6 -0.000804501 -0.001270220 0.000980886 5 1 -0.000138946 0.000282070 -0.000626862 6 1 -0.000138937 -0.000282073 -0.000626867 7 6 0.000145235 -0.000262927 -0.000115691 8 1 0.000318348 -0.000008100 0.000062782 9 1 -0.000332412 0.000114640 0.000193714 10 6 0.000145275 0.000262900 -0.000115668 11 1 0.000318302 0.000008113 0.000062760 12 1 -0.000332396 -0.000114633 0.000193718 13 1 -0.000148652 -0.000606554 0.000173075 14 1 -0.000148652 0.000606555 0.000173078 15 6 0.000027476 -0.001073012 0.000235546 16 1 -0.000189754 0.000435457 0.000045877 17 6 0.000027421 0.001072979 0.000235554 18 1 -0.000189714 -0.000435430 0.000045858 19 8 0.000552440 -0.001259365 -0.000662717 20 8 0.000552475 0.001259354 -0.000662756 21 6 -0.000285059 0.000000024 -0.000579675 22 1 0.000042106 0.000000003 0.000824727 23 1 -0.000837365 0.000000003 0.000007013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270220 RMS 0.000562903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841733 RMS 0.000283171 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 8.4853D-01 2.5550D-01 Trust test= 1.02D+00 RLast= 8.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01128 0.01279 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03617 Eigenvalues --- 0.04183 0.04407 0.04465 0.04930 0.04972 Eigenvalues --- 0.05200 0.05205 0.05546 0.06555 0.06885 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08459 0.08763 0.08871 0.10193 0.10269 Eigenvalues --- 0.11830 0.12032 0.12238 0.14975 0.15985 Eigenvalues --- 0.16309 0.19024 0.20801 0.23681 0.24185 Eigenvalues --- 0.25477 0.25785 0.27284 0.27767 0.27806 Eigenvalues --- 0.30069 0.32623 0.32905 0.32939 0.32939 Eigenvalues --- 0.33110 0.33158 0.33253 0.33287 0.33734 Eigenvalues --- 0.34298 0.35731 0.36101 0.36216 0.36760 Eigenvalues --- 0.38190 0.39346 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.66175686D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02737 -0.02737 Iteration 1 RMS(Cart)= 0.00483991 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R2 2.93288 0.00083 0.00013 0.00307 0.00320 2.93608 R3 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R4 2.70168 -0.00042 -0.00041 -0.00196 -0.00236 2.69932 R5 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R6 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R7 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R8 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R9 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R10 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R11 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R12 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R13 2.70168 -0.00042 -0.00041 -0.00196 -0.00236 2.69932 R14 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R15 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R16 2.93818 -0.00005 0.00007 -0.00017 -0.00010 2.93808 R17 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R18 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R19 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R20 2.53009 0.00053 0.00012 0.00130 0.00141 2.53151 R21 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R22 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 R23 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 R24 2.08070 0.00082 0.00020 0.00283 0.00302 2.08372 R25 2.07032 0.00081 0.00012 0.00258 0.00270 2.07301 A1 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A2 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A3 1.98337 0.00071 -0.00009 0.00578 0.00569 1.98906 A4 1.95347 0.00017 -0.00018 -0.00120 -0.00138 1.95209 A5 1.83311 -0.00041 -0.00007 -0.00173 -0.00181 1.83130 A6 1.87034 -0.00020 0.00035 -0.00148 -0.00113 1.86920 A7 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A8 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A9 1.85583 0.00005 -0.00013 0.00009 -0.00005 1.85578 A10 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A11 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A12 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A13 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A14 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A15 1.85583 0.00005 -0.00013 0.00009 -0.00005 1.85578 A16 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A17 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A18 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A19 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A20 1.95347 0.00017 -0.00018 -0.00120 -0.00138 1.95209 A21 1.83311 -0.00041 -0.00007 -0.00173 -0.00181 1.83130 A22 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A23 1.98337 0.00071 -0.00009 0.00578 0.00569 1.98906 A24 1.87034 -0.00020 0.00035 -0.00148 -0.00113 1.86920 A25 1.90319 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A26 1.90170 0.00002 -0.00013 0.00079 0.00067 1.90236 A27 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A28 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A29 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A30 1.94447 -0.00007 -0.00011 0.00031 0.00020 1.94467 A31 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A32 1.90319 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A33 1.90170 0.00002 -0.00013 0.00079 0.00067 1.90236 A34 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A35 1.94447 -0.00007 -0.00011 0.00031 0.00020 1.94467 A36 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A37 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A38 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A39 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A40 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A41 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A42 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A43 1.90095 0.00084 -0.00006 0.00366 0.00361 1.90456 A44 1.90095 0.00084 -0.00006 0.00366 0.00361 1.90456 A45 1.89347 -0.00082 0.00014 -0.00301 -0.00287 1.89060 A46 1.92764 0.00015 0.00017 0.00036 0.00052 1.92816 A47 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A48 1.92764 0.00015 0.00017 0.00036 0.00052 1.92816 A49 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A50 1.91071 -0.00013 -0.00083 -0.00284 -0.00367 1.90704 D1 -1.05332 0.00015 0.00004 0.00101 0.00105 -1.05227 D2 3.10777 0.00013 0.00003 0.00208 0.00211 3.10987 D3 0.97569 -0.00001 -0.00001 -0.00022 -0.00024 0.97545 D4 3.08135 0.00012 0.00027 0.00340 0.00367 3.08503 D5 0.95925 0.00009 0.00026 0.00447 0.00473 0.96398 D6 -1.17282 -0.00005 0.00022 0.00217 0.00238 -1.17044 D7 0.99094 -0.00002 -0.00008 0.00211 0.00203 0.99296 D8 -1.13116 -0.00004 -0.00010 0.00318 0.00308 -1.12808 D9 3.01995 -0.00018 -0.00014 0.00088 0.00074 3.02068 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.12312 0.00013 0.00015 0.00225 0.00241 -2.12072 D12 2.13653 0.00052 -0.00013 0.00561 0.00547 2.14199 D13 2.12312 -0.00013 -0.00015 -0.00225 -0.00241 2.12071 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02354 0.00039 -0.00029 0.00335 0.00306 -2.02048 D16 -2.13653 -0.00052 0.00013 -0.00560 -0.00547 -2.14199 D17 2.02354 -0.00039 0.00029 -0.00335 -0.00306 2.02048 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.89068 0.00006 0.00023 -0.00252 -0.00229 -1.89297 D20 0.19912 0.00000 0.00017 -0.00102 -0.00085 0.19827 D21 2.27922 -0.00011 0.00010 -0.00399 -0.00389 2.27534 D22 -3.10854 -0.00005 -0.00001 -0.00273 -0.00274 -3.11129 D23 -1.07810 0.00000 0.00015 -0.00158 -0.00143 -1.07954 D24 1.05216 -0.00001 -0.00005 -0.00047 -0.00052 1.05164 D25 -0.99600 -0.00006 0.00002 -0.00310 -0.00308 -0.99908 D26 1.03444 -0.00001 0.00019 -0.00195 -0.00176 1.03267 D27 -3.11848 -0.00002 -0.00001 -0.00084 -0.00085 -3.11934 D28 1.16580 -0.00009 0.00015 -0.00268 -0.00253 1.16327 D29 -3.08695 -0.00004 0.00031 -0.00152 -0.00121 -3.08816 D30 -0.95668 -0.00005 0.00011 -0.00041 -0.00030 -0.95698 D31 -1.02874 -0.00012 -0.00001 -0.00032 -0.00033 -1.02908 D32 2.12926 -0.00009 0.00015 -0.00150 -0.00135 2.12790 D33 1.00849 0.00004 -0.00009 0.00053 0.00044 1.00893 D34 -2.11669 0.00007 0.00006 -0.00065 -0.00059 -2.11728 D35 -3.13133 -0.00011 -0.00002 -0.00118 -0.00120 -3.13252 D36 0.02667 -0.00008 0.00014 -0.00236 -0.00222 0.02446 D37 1.05332 -0.00015 -0.00004 -0.00101 -0.00105 1.05227 D38 -3.08135 -0.00012 -0.00027 -0.00340 -0.00367 -3.08503 D39 -0.99094 0.00002 0.00008 -0.00211 -0.00203 -0.99296 D40 -3.10777 -0.00013 -0.00003 -0.00208 -0.00211 -3.10987 D41 -0.95925 -0.00009 -0.00026 -0.00447 -0.00473 -0.96398 D42 1.13116 0.00004 0.00010 -0.00318 -0.00308 1.12808 D43 -0.97569 0.00001 0.00001 0.00022 0.00024 -0.97545 D44 1.17282 0.00005 -0.00022 -0.00217 -0.00238 1.17044 D45 -3.01995 0.00018 0.00014 -0.00088 -0.00074 -3.02068 D46 -1.05216 0.00001 0.00005 0.00047 0.00052 -1.05164 D47 3.10854 0.00005 0.00001 0.00273 0.00274 3.11129 D48 1.07810 0.00000 -0.00015 0.00158 0.00143 1.07954 D49 3.11848 0.00002 0.00001 0.00084 0.00085 3.11934 D50 0.99600 0.00006 -0.00002 0.00310 0.00308 0.99908 D51 -1.03444 0.00001 -0.00019 0.00195 0.00176 -1.03267 D52 0.95668 0.00005 -0.00011 0.00041 0.00030 0.95698 D53 -1.16580 0.00009 -0.00015 0.00268 0.00253 -1.16327 D54 3.08695 0.00004 -0.00031 0.00153 0.00121 3.08816 D55 -2.12926 0.00009 -0.00015 0.00150 0.00135 -2.12790 D56 1.02874 0.00012 0.00001 0.00032 0.00033 1.02908 D57 2.11669 -0.00007 -0.00006 0.00065 0.00059 2.11728 D58 -1.00849 -0.00004 0.00009 -0.00053 -0.00044 -1.00893 D59 -0.02667 0.00008 -0.00014 0.00236 0.00222 -0.02446 D60 3.13133 0.00011 0.00002 0.00118 0.00120 3.13252 D61 -0.19912 0.00000 -0.00017 0.00102 0.00085 -0.19827 D62 1.89068 -0.00006 -0.00023 0.00252 0.00229 1.89297 D63 -2.27922 0.00011 -0.00010 0.00398 0.00389 -2.27534 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.10175 -0.00005 0.00015 -0.00192 -0.00177 2.09998 D66 -2.10441 -0.00005 0.00021 -0.00143 -0.00122 -2.10564 D67 -2.10175 0.00005 -0.00015 0.00192 0.00177 -2.09998 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.07702 0.00000 0.00006 0.00049 0.00055 2.07757 D70 2.10441 0.00005 -0.00021 0.00143 0.00122 2.10564 D71 -2.07702 0.00000 -0.00006 -0.00049 -0.00055 -2.07757 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.12471 -0.00002 -0.00016 0.00127 0.00111 3.12582 D75 -3.12471 0.00002 0.00016 -0.00127 -0.00111 -3.12582 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33306 0.00015 -0.00033 0.00231 0.00198 -0.33109 D78 1.78195 -0.00010 0.00006 0.00105 0.00111 1.78306 D79 -2.40169 0.00004 -0.00074 -0.00058 -0.00132 -2.40301 D80 0.33306 -0.00015 0.00033 -0.00231 -0.00198 0.33109 D81 -1.78195 0.00010 -0.00006 -0.00105 -0.00111 -1.78306 D82 2.40169 -0.00004 0.00074 0.00058 0.00132 2.40301 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.027605 0.001800 NO RMS Displacement 0.004837 0.001200 NO Predicted change in Energy=-3.139445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433268 0.776854 -0.822961 2 6 0 0.791754 1.295685 -0.025069 3 6 0 0.791754 -1.295685 -0.025070 4 6 0 -0.433268 -0.776854 -0.822961 5 1 0 -0.405454 1.184037 -1.838205 6 1 0 -0.405454 -1.184036 -1.838206 7 6 0 0.696654 0.777383 1.436987 8 1 0 1.543797 1.168041 2.009283 9 1 0 -0.211922 1.177171 1.898381 10 6 0 0.696654 -0.777383 1.436987 11 1 0 1.543797 -1.168042 2.009282 12 1 0 -0.211922 -1.177172 1.898381 13 1 0 0.816069 -2.389111 -0.048154 14 1 0 0.816068 2.389111 -0.048153 15 6 0 2.013489 -0.669807 -0.665791 16 1 0 2.819016 -1.276087 -1.072169 17 6 0 2.013489 0.669808 -0.665791 18 1 0 2.819016 1.276088 -1.072169 19 8 0 -1.692242 1.144772 -0.257275 20 8 0 -1.692242 -1.144772 -0.257275 21 6 0 -2.299585 0.000000 0.303731 22 1 0 -2.183540 0.000000 1.400264 23 1 0 -3.367486 0.000000 0.052777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551289 0.000000 3 C 2.536283 2.591370 0.000000 4 C 1.553708 2.536283 1.551289 0.000000 5 H 1.094209 2.175600 3.296936 2.208299 0.000000 6 H 2.208299 3.296936 2.175600 1.094209 2.368072 7 C 2.526675 1.554120 2.538555 2.966436 3.479496 8 H 3.476121 2.172659 3.282393 3.963964 4.313119 9 H 2.759520 2.172803 3.289688 3.357516 3.741601 10 C 2.966436 2.538555 1.554120 2.526675 3.973499 11 H 3.963964 3.282393 2.172659 3.476121 4.912740 12 H 3.357516 3.289688 2.172803 2.759520 4.424346 13 H 3.490631 3.684949 1.093940 2.181867 4.178969 14 H 2.181867 1.093940 3.684949 3.490631 2.479639 15 C 2.846779 2.401316 1.514887 2.454135 3.265360 16 H 3.854092 3.438055 2.281796 3.299802 4.127497 17 C 2.454135 1.514887 2.401316 2.846779 2.736836 18 H 3.299802 2.281796 3.438055 3.854092 3.315493 19 O 1.428418 2.499386 3.489984 2.365937 2.038800 20 O 2.365937 3.489984 2.499386 1.428418 3.094917 21 C 2.314320 3.367980 3.367980 2.314320 3.094764 22 H 2.934226 3.544397 3.544398 2.934226 3.879590 23 H 3.159122 4.357080 4.357080 3.159123 3.708287 6 7 8 9 10 6 H 0.000000 7 C 3.973499 0.000000 8 H 4.912740 1.094435 0.000000 9 H 4.424346 1.094635 1.759242 0.000000 10 C 3.479496 1.554766 2.197692 2.204241 0.000000 11 H 4.313119 2.197692 2.336083 2.931701 1.094435 12 H 3.741601 2.204241 2.931701 2.354343 1.094635 13 H 2.479639 3.499512 4.173244 4.190959 2.194896 14 H 4.178969 2.194896 2.500729 2.512879 3.499512 15 C 2.736836 2.872297 3.279377 3.865069 2.483405 16 H 3.315493 3.875181 4.134646 4.901962 3.324002 17 C 3.265360 2.483405 2.761316 3.432907 2.872297 18 H 4.127497 3.324002 3.336645 4.245060 3.875181 19 O 3.094916 2.951665 3.950921 2.615196 3.503145 20 O 2.038800 3.503145 4.578027 3.497087 2.951664 21 C 3.094764 3.296368 4.364036 2.878711 3.296368 22 H 3.879590 2.983486 3.953260 2.349709 2.983486 23 H 3.708287 4.363210 5.414142 3.840517 4.363210 11 12 13 14 15 11 H 0.000000 12 H 1.759242 0.000000 13 H 2.500728 2.512879 0.000000 14 H 4.173244 4.190959 4.778223 0.000000 15 C 2.761316 3.432907 2.184330 3.342495 0.000000 16 H 3.336645 4.245060 2.509826 4.300475 1.087011 17 C 3.279377 3.865069 3.342495 2.184330 1.339615 18 H 4.134646 4.901962 4.300475 2.509826 2.144883 19 O 4.578028 3.497088 4.338627 2.807799 4.146326 20 O 3.950920 2.615196 2.807799 4.338627 3.758313 21 C 4.364036 2.878711 3.941951 3.941951 4.471154 22 H 3.953260 2.349709 4.099197 4.099197 4.725704 23 H 5.414142 3.840517 4.818731 4.818731 5.469906 16 17 18 19 20 16 H 0.000000 17 C 2.144883 0.000000 18 H 2.552175 1.087011 0.000000 19 O 5.184213 3.758313 4.586147 0.000000 20 O 4.586147 4.146326 5.184212 2.289543 0.000000 21 C 5.451750 4.471154 5.451750 1.412125 1.412125 22 H 5.724237 4.725704 5.724237 2.073479 2.073479 23 H 6.416129 5.469906 6.416129 2.052578 2.052579 21 22 23 21 C 0.000000 22 H 1.102657 0.000000 23 H 1.096991 1.793725 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429418 0.776854 -0.823583 2 6 0 0.797515 1.295685 -0.028632 3 6 0 0.797516 -1.295685 -0.028633 4 6 0 -0.429418 -0.776854 -0.823583 5 1 0 -0.404040 1.184036 -1.838891 6 1 0 -0.404040 -1.184036 -1.838891 7 6 0 0.705923 0.777383 1.433648 8 1 0 1.554437 1.168041 2.003909 9 1 0 -0.201543 1.177171 1.897220 10 6 0 0.705923 -0.777383 1.433647 11 1 0 1.554437 -1.168042 2.003909 12 1 0 -0.201543 -1.177172 1.897220 13 1 0 0.821774 -2.389111 -0.051775 14 1 0 0.821774 2.389111 -0.051775 15 6 0 2.017709 -0.669807 -0.672284 16 1 0 2.822259 -1.276087 -1.080593 17 6 0 2.017709 0.669808 -0.672283 18 1 0 2.822259 1.276088 -1.080593 19 8 0 -1.687031 1.144772 -0.254878 20 8 0 -1.687031 -1.144772 -0.254878 21 6 0 -2.293027 0.000000 0.307584 22 1 0 -2.174351 0.000000 1.403835 23 1 0 -3.361527 0.000000 0.059192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116235 1.1797057 1.0812197 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7341136134 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\exo_product_end_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001528 0.000000 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876129 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171326 0.000357527 0.000059247 2 6 0.000165303 -0.000129824 -0.000055722 3 6 0.000165306 0.000129835 -0.000055719 4 6 -0.000171349 -0.000357529 0.000059261 5 1 0.000000394 0.000110321 -0.000044115 6 1 0.000000397 -0.000110323 -0.000044113 7 6 -0.000081399 -0.000175418 -0.000143252 8 1 0.000028256 0.000072494 0.000014773 9 1 -0.000135999 0.000009963 0.000080192 10 6 -0.000081386 0.000175409 -0.000143241 11 1 0.000028248 -0.000072491 0.000014768 12 1 -0.000136000 -0.000009960 0.000080193 13 1 -0.000028037 -0.000069435 0.000038421 14 1 -0.000028036 0.000069433 0.000038423 15 6 -0.000076091 0.000008258 0.000005431 16 1 -0.000061268 0.000054528 0.000022190 17 6 -0.000076101 -0.000008271 0.000005447 18 1 -0.000061260 -0.000054518 0.000022185 19 8 0.000253916 0.000255382 -0.000148498 20 8 0.000253923 -0.000255386 -0.000148511 21 6 -0.000053496 0.000000010 0.000600591 22 1 0.000148086 -0.000000001 0.000008746 23 1 0.000117918 -0.000000003 -0.000266699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600591 RMS 0.000144318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329918 RMS 0.000089304 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.59D-05 DEPred=-3.14D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6556D-02 Trust test= 8.24D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01282 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04523 0.04929 0.04931 Eigenvalues --- 0.05187 0.05198 0.05732 0.06550 0.06889 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08134 Eigenvalues --- 0.08173 0.08871 0.09504 0.10262 0.10290 Eigenvalues --- 0.11818 0.11997 0.12224 0.14574 0.15987 Eigenvalues --- 0.16330 0.19028 0.21036 0.23987 0.24198 Eigenvalues --- 0.25494 0.25788 0.27743 0.27808 0.28344 Eigenvalues --- 0.30260 0.32560 0.32905 0.32939 0.32945 Eigenvalues --- 0.33054 0.33148 0.33158 0.33287 0.33478 Eigenvalues --- 0.33874 0.35276 0.36093 0.36216 0.36237 Eigenvalues --- 0.38317 0.39349 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83398911D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84474 0.16794 -0.01268 Iteration 1 RMS(Cart)= 0.00206812 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R2 2.93608 0.00033 -0.00044 0.00217 0.00174 2.93782 R3 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R4 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R5 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R8 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R9 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R10 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R11 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R12 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R13 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R14 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R15 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R16 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R17 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R18 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R19 2.05415 -0.00008 0.00015 -0.00040 -0.00025 2.05391 R20 2.53151 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R21 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R22 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R23 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R24 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R25 2.07301 -0.00005 -0.00037 0.00035 -0.00001 2.07300 A1 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A2 1.90995 0.00006 0.00012 0.00025 0.00037 1.91033 A3 1.98906 -0.00018 -0.00093 -0.00029 -0.00121 1.98784 A4 1.95209 0.00001 0.00013 0.00084 0.00097 1.95306 A5 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83114 A6 1.86920 0.00004 0.00034 -0.00003 0.00031 1.86952 A7 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A8 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A9 1.85578 0.00003 -0.00005 0.00049 0.00043 1.85622 A10 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A11 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A12 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A13 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A14 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A15 1.85578 0.00003 -0.00005 0.00049 0.00043 1.85622 A16 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A17 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A18 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A19 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A20 1.95209 0.00001 0.00013 0.00084 0.00097 1.95306 A21 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83114 A22 1.90995 0.00006 0.00012 0.00025 0.00037 1.91033 A23 1.98906 -0.00018 -0.00093 -0.00029 -0.00121 1.98784 A24 1.86920 0.00004 0.00034 -0.00003 0.00031 1.86952 A25 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A26 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A27 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A28 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A29 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A30 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A31 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A32 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A33 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A34 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A35 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A36 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A37 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A38 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A39 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A40 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A41 2.12390 0.00000 -0.00028 0.00040 0.00012 2.12402 A42 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A43 1.90456 -0.00019 -0.00059 0.00034 -0.00025 1.90431 A44 1.90456 -0.00019 -0.00059 0.00034 -0.00025 1.90431 A45 1.89060 0.00017 0.00051 -0.00057 -0.00007 1.89054 A46 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A47 1.90477 -0.00016 -0.00035 -0.00085 -0.00119 1.90358 A48 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A49 1.90477 -0.00016 -0.00035 -0.00085 -0.00119 1.90358 A50 1.90704 0.00022 0.00019 0.00150 0.00168 1.90873 D1 -1.05227 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D2 3.10987 0.00003 -0.00031 0.00083 0.00052 3.11039 D3 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D4 3.08503 -0.00008 -0.00044 -0.00156 -0.00200 3.08303 D5 0.96398 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D6 -1.17044 -0.00006 -0.00027 -0.00127 -0.00154 -1.17198 D7 0.99296 -0.00006 -0.00035 -0.00151 -0.00186 0.99110 D8 -1.12808 0.00001 -0.00052 -0.00010 -0.00062 -1.12870 D9 3.02068 -0.00005 -0.00018 -0.00122 -0.00140 3.01928 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.12072 -0.00006 -0.00030 -0.00063 -0.00093 -2.12165 D12 2.14199 -0.00017 -0.00091 -0.00077 -0.00168 2.14031 D13 2.12071 0.00006 0.00030 0.00063 0.00093 2.12165 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02048 -0.00011 -0.00061 -0.00014 -0.00075 -2.02123 D16 -2.14199 0.00017 0.00091 0.00077 0.00168 -2.14031 D17 2.02048 0.00011 0.00061 0.00014 0.00075 2.02123 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.89297 0.00010 0.00046 0.00201 0.00247 -1.89050 D20 0.19827 0.00003 0.00021 0.00115 0.00136 0.19963 D21 2.27534 0.00010 0.00065 0.00190 0.00254 2.27788 D22 -3.11129 0.00006 0.00042 0.00084 0.00126 -3.11002 D23 -1.07954 0.00006 0.00029 0.00086 0.00116 -1.07838 D24 1.05164 0.00008 0.00006 0.00088 0.00094 1.05258 D25 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D26 1.03267 -0.00002 0.00036 -0.00029 0.00007 1.03275 D27 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D28 1.16327 0.00006 0.00046 0.00051 0.00097 1.16425 D29 -3.08816 0.00005 0.00033 0.00053 0.00087 -3.08730 D30 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95634 D31 -1.02908 0.00000 0.00005 0.00000 0.00005 -1.02903 D32 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D33 1.00893 -0.00009 -0.00011 -0.00057 -0.00069 1.00824 D34 -2.11728 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D35 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D36 0.02446 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D37 1.05227 0.00005 0.00014 0.00058 0.00072 1.05299 D38 -3.08503 0.00008 0.00044 0.00156 0.00200 -3.08303 D39 -0.99296 0.00006 0.00035 0.00151 0.00186 -0.99110 D40 -3.10987 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D41 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D42 1.12808 -0.00001 0.00052 0.00010 0.00062 1.12870 D43 -0.97545 0.00003 -0.00003 0.00029 0.00026 -0.97519 D44 1.17044 0.00006 0.00027 0.00127 0.00154 1.17198 D45 -3.02068 0.00005 0.00018 0.00122 0.00140 -3.01928 D46 -1.05164 -0.00008 -0.00006 -0.00088 -0.00094 -1.05258 D47 3.11129 -0.00006 -0.00042 -0.00084 -0.00126 3.11002 D48 1.07954 -0.00006 -0.00029 -0.00086 -0.00116 1.07838 D49 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D50 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D51 -1.03267 0.00002 -0.00036 0.00029 -0.00007 -1.03275 D52 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D53 -1.16327 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D54 3.08816 -0.00005 -0.00033 -0.00053 -0.00087 3.08730 D55 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D56 1.02908 0.00000 -0.00005 0.00000 -0.00005 1.02903 D57 2.11728 0.00006 -0.00012 0.00109 0.00097 2.11824 D58 -1.00893 0.00009 0.00011 0.00057 0.00069 -1.00824 D59 -0.02446 0.00001 -0.00041 0.00108 0.00067 -0.02378 D60 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D61 -0.19827 -0.00003 -0.00021 -0.00115 -0.00136 -0.19963 D62 1.89297 -0.00010 -0.00046 -0.00201 -0.00247 1.89050 D63 -2.27534 -0.00010 -0.00065 -0.00190 -0.00254 -2.27788 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.09998 -0.00004 0.00034 -0.00045 -0.00011 2.09987 D66 -2.10564 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D67 -2.09998 0.00004 -0.00034 0.00045 0.00011 -2.09987 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.07757 -0.00001 -0.00006 0.00005 -0.00001 2.07757 D70 2.10564 0.00004 -0.00029 0.00040 0.00011 2.10575 D71 -2.07757 0.00001 0.00006 -0.00005 0.00001 -2.07757 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.12582 -0.00003 -0.00025 0.00054 0.00029 3.12611 D75 -3.12582 0.00003 0.00025 -0.00054 -0.00029 -3.12611 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33109 -0.00008 -0.00046 -0.00187 -0.00233 -0.33342 D78 1.78306 -0.00003 -0.00014 -0.00158 -0.00172 1.78133 D79 -2.40301 0.00011 -0.00014 -0.00004 -0.00018 -2.40319 D80 0.33109 0.00008 0.00046 0.00187 0.00233 0.33342 D81 -1.78306 0.00003 0.00014 0.00158 0.00172 -1.78133 D82 2.40301 -0.00011 0.00014 0.00004 0.00018 2.40319 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012633 0.001800 NO RMS Displacement 0.002069 0.001200 NO Predicted change in Energy=-3.897182D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432896 0.777314 -0.824090 2 6 0 0.791914 1.295713 -0.025864 3 6 0 0.791914 -1.295713 -0.025864 4 6 0 -0.432896 -0.777313 -0.824091 5 1 0 -0.405760 1.185539 -1.839107 6 1 0 -0.405760 -1.185538 -1.839108 7 6 0 0.694288 0.777305 1.435928 8 1 0 1.540443 1.168393 2.009561 9 1 0 -0.215346 1.176840 1.896010 10 6 0 0.694288 -0.777305 1.435927 11 1 0 1.540443 -1.168393 2.009561 12 1 0 -0.215345 -1.176841 1.896009 13 1 0 0.816093 -2.389286 -0.048406 14 1 0 0.816092 2.389286 -0.048405 15 6 0 2.013868 -0.669761 -0.665586 16 1 0 2.819601 -1.275753 -1.071640 17 6 0 2.013868 0.669761 -0.665586 18 1 0 2.819601 1.275753 -1.071639 19 8 0 -1.690844 1.144931 -0.256728 20 8 0 -1.690844 -1.144931 -0.256728 21 6 0 -2.296232 0.000000 0.306640 22 1 0 -2.176855 0.000000 1.402906 23 1 0 -3.364463 0.000000 0.057125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551149 0.000000 3 C 2.536684 2.591426 0.000000 4 C 1.554627 2.536684 1.551149 0.000000 5 H 1.094369 2.175871 3.298315 2.209928 0.000000 6 H 2.209928 3.298315 2.175871 1.094369 2.371077 7 C 2.525515 1.554063 2.538458 2.965647 3.478881 8 H 3.475139 2.172432 3.282540 3.963511 4.312801 9 H 2.757879 2.173086 3.289634 3.356336 3.739978 10 C 2.965647 2.538458 1.554063 2.525515 3.973502 11 H 3.963511 3.282540 2.172432 3.475139 4.913344 12 H 3.356336 3.289634 2.173086 2.757879 4.423595 13 H 3.491276 3.685147 1.094072 2.181769 4.180778 14 H 2.181769 1.094072 3.685147 3.491276 2.479626 15 C 2.847069 2.401146 1.514672 2.454250 3.267092 16 H 3.854231 3.437673 2.281569 3.299767 4.129155 17 C 2.454250 1.514672 2.401146 2.847069 2.738207 18 H 3.299767 2.281569 3.437673 3.854231 3.316640 19 O 1.428102 2.498023 3.489144 2.366295 2.038875 20 O 2.366295 3.489144 2.498023 1.428102 3.096199 21 C 2.314042 3.365424 3.365424 2.314042 3.095742 22 H 2.933449 3.540318 3.540318 2.933449 3.879811 23 H 3.158297 4.354449 4.354449 3.158297 3.708789 6 7 8 9 10 6 H 0.000000 7 C 3.973502 0.000000 8 H 4.913344 1.094524 0.000000 9 H 4.423595 1.094869 1.759477 0.000000 10 C 3.478881 1.554610 2.197902 2.204040 0.000000 11 H 4.312801 2.197902 2.336786 2.931861 1.094524 12 H 3.739978 2.204040 2.931861 2.353680 1.094869 13 H 2.479626 3.499340 4.173367 4.190688 2.194667 14 H 4.180778 2.194667 2.500098 2.512895 3.499340 15 C 2.738207 2.872569 3.280145 3.865372 2.483790 16 H 3.316640 3.875551 4.135685 4.902352 3.324650 17 C 3.267092 2.483790 2.762096 3.433408 2.872569 18 H 4.129155 3.324650 3.337898 4.245895 3.875551 19 O 3.096199 2.947726 3.946876 2.610056 3.499847 20 O 2.038875 3.499847 4.574795 3.493135 2.947726 21 C 3.095742 3.289789 4.357196 2.870738 3.289789 22 H 3.879811 2.974686 3.943536 2.340005 2.974686 23 H 3.708789 4.356462 5.406963 3.831891 4.356462 11 12 13 14 15 11 H 0.000000 12 H 1.759477 0.000000 13 H 2.500098 2.512895 0.000000 14 H 4.173367 4.190688 4.778572 0.000000 15 C 2.762096 3.433408 2.184569 3.342655 0.000000 16 H 3.337898 4.245895 2.510181 4.300414 1.086881 17 C 3.280145 3.865372 3.342655 2.184569 1.339522 18 H 4.135685 4.902352 4.300414 2.510181 2.144554 19 O 4.574795 3.493135 4.338066 2.806519 4.145499 20 O 3.946876 2.610056 2.806519 4.338065 3.757371 21 C 4.357197 2.870738 3.939709 3.939709 4.468867 22 H 3.943536 2.340005 4.095452 4.095452 4.721165 23 H 5.406963 3.831891 4.816312 4.816312 5.467845 16 17 18 19 20 16 H 0.000000 17 C 2.144554 0.000000 18 H 2.551506 1.086881 0.000000 19 O 5.183426 3.757371 4.585336 0.000000 20 O 4.585336 4.145499 5.183426 2.289861 0.000000 21 C 5.449674 4.468867 5.449674 1.412354 1.412354 22 H 5.719746 4.721165 5.719746 2.073996 2.073996 23 H 6.414382 5.467845 6.414382 2.051919 2.051919 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096984 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428305 0.777313 -0.825169 2 6 0 0.797443 1.295713 -0.028383 3 6 0 0.797443 -1.295713 -0.028383 4 6 0 -0.428305 -0.777313 -0.825169 5 1 0 -0.402362 1.185538 -1.840217 6 1 0 -0.402362 -1.185538 -1.840217 7 6 0 0.701536 0.777305 1.433522 8 1 0 1.548364 1.168393 2.006161 9 1 0 -0.207557 1.176840 1.894673 10 6 0 0.701536 -0.777305 1.433522 11 1 0 1.548364 -1.168393 2.006160 12 1 0 -0.207557 -1.176840 1.894673 13 1 0 0.821595 -2.389286 -0.050953 14 1 0 0.821595 2.389286 -0.050953 15 6 0 2.018644 -0.669761 -0.669541 16 1 0 2.823899 -1.275753 -1.076541 17 6 0 2.018644 0.669761 -0.669541 18 1 0 2.823899 1.275753 -1.076541 19 8 0 -1.685585 1.144931 -0.256329 20 8 0 -1.685585 -1.144931 -0.256329 21 6 0 -2.290311 0.000000 0.307751 22 1 0 -2.169645 0.000000 1.403876 23 1 0 -3.358833 0.000000 0.059492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115115 1.1809840 1.0821712 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8648766703 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\exo_product_end_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000589 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.584879980 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053192 0.000088877 -0.000018803 2 6 0.000071510 -0.000033016 -0.000026886 3 6 0.000071510 0.000033018 -0.000026884 4 6 -0.000053202 -0.000088879 -0.000018797 5 1 -0.000019520 -0.000013422 0.000027643 6 1 -0.000019518 0.000013421 0.000027644 7 6 0.000002768 -0.000059624 0.000021829 8 1 -0.000010244 0.000010826 0.000020259 9 1 0.000042926 0.000008721 -0.000009743 10 6 0.000002769 0.000059623 0.000021828 11 1 -0.000010242 -0.000010826 0.000020259 12 1 0.000042924 -0.000008721 -0.000009743 13 1 -0.000000220 0.000013148 0.000003823 14 1 -0.000000220 -0.000013148 0.000003824 15 6 -0.000069631 -0.000046207 0.000038232 16 1 -0.000000665 -0.000008620 -0.000004488 17 6 -0.000069631 0.000046205 0.000038234 18 1 -0.000000665 0.000008621 -0.000004488 19 8 0.000072191 0.000089378 -0.000084544 20 8 0.000072195 -0.000089379 -0.000084551 21 6 -0.000225100 0.000000005 0.000206996 22 1 0.000059520 0.000000000 -0.000115512 23 1 0.000093739 -0.000000002 -0.000026132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225100 RMS 0.000057743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109175 RMS 0.000024756 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.85D-06 DEPred=-3.90D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2927D-02 Trust test= 9.88D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01257 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03613 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05829 0.06551 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08774 0.08867 0.09294 0.10262 0.10338 Eigenvalues --- 0.11814 0.11994 0.12223 0.14568 0.15988 Eigenvalues --- 0.16321 0.19028 0.20658 0.23361 0.24195 Eigenvalues --- 0.25475 0.25787 0.27742 0.27808 0.28800 Eigenvalues --- 0.29800 0.32400 0.32905 0.32935 0.32939 Eigenvalues --- 0.33154 0.33158 0.33287 0.33356 0.33842 Eigenvalues --- 0.34720 0.35318 0.36089 0.36216 0.36702 Eigenvalues --- 0.37072 0.39345 0.51073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00295246D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01620 -0.01625 -0.00776 0.00782 Iteration 1 RMS(Cart)= 0.00021757 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R2 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93816 R3 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R4 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R5 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R10 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R11 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R12 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R13 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R14 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R15 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R16 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R17 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R18 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R19 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R20 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R21 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R23 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R24 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R25 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 A1 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A2 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A3 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A4 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A5 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A6 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A7 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A8 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A9 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A10 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A11 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A12 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A13 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A14 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A15 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A16 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A17 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A18 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A19 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A20 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A21 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A22 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A23 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A24 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A25 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A26 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A27 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A28 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A29 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A30 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A31 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A32 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A33 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A34 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A35 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A36 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A37 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A38 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A39 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A40 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A41 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A42 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A43 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A44 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A45 1.89054 0.00000 -0.00004 0.00003 -0.00001 1.89053 A46 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A47 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A48 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A49 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A50 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 D1 -1.05299 0.00001 -0.00002 0.00008 0.00006 -1.05293 D2 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D3 0.97519 0.00000 0.00000 0.00011 0.00011 0.97531 D4 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D5 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D6 -1.17198 0.00001 -0.00009 0.00019 0.00010 -1.17187 D7 0.99110 0.00002 -0.00001 0.00012 0.00011 0.99121 D8 -1.12870 0.00001 0.00002 0.00009 0.00010 -1.12860 D9 3.01928 0.00002 0.00002 0.00015 0.00017 3.01945 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D12 2.14031 0.00001 0.00001 0.00009 0.00010 2.14041 D13 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02123 0.00001 0.00007 0.00011 0.00018 -2.02105 D16 -2.14031 -0.00001 -0.00001 -0.00009 -0.00010 -2.14041 D17 2.02123 -0.00001 -0.00007 -0.00011 -0.00018 2.02105 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.89050 0.00001 -0.00002 0.00034 0.00031 -1.89018 D20 0.19963 0.00000 -0.00003 0.00029 0.00027 0.19990 D21 2.27788 0.00000 0.00001 0.00020 0.00021 2.27810 D22 -3.11002 0.00001 0.00002 0.00013 0.00016 -3.10987 D23 -1.07838 -0.00001 -0.00002 -0.00007 -0.00010 -1.07848 D24 1.05258 0.00001 0.00003 -0.00002 0.00001 1.05258 D25 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D26 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D27 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D28 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D29 -3.08730 -0.00001 -0.00007 -0.00005 -0.00012 -3.08742 D30 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D31 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D32 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D33 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D34 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D35 -3.13291 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D36 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D37 1.05299 -0.00001 0.00002 -0.00008 -0.00006 1.05293 D38 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D39 -0.99110 -0.00002 0.00001 -0.00012 -0.00011 -0.99121 D40 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D41 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D42 1.12870 -0.00001 -0.00002 -0.00009 -0.00010 1.12860 D43 -0.97519 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D44 1.17198 -0.00001 0.00009 -0.00019 -0.00010 1.17187 D45 -3.01928 -0.00002 -0.00002 -0.00015 -0.00017 -3.01945 D46 -1.05258 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D47 3.11002 -0.00001 -0.00002 -0.00013 -0.00016 3.10987 D48 1.07838 0.00001 0.00002 0.00007 0.00010 1.07848 D49 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D50 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D51 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D52 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D53 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D54 3.08730 0.00001 0.00007 0.00005 0.00012 3.08742 D55 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D56 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D57 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D58 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D59 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D60 3.13291 0.00000 0.00000 0.00010 0.00010 3.13302 D61 -0.19963 0.00000 0.00003 -0.00029 -0.00027 -0.19990 D62 1.89050 -0.00001 0.00002 -0.00034 -0.00031 1.89018 D63 -2.27788 0.00000 -0.00001 -0.00020 -0.00021 -2.27810 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10003 D66 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10574 D67 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D70 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D71 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D75 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33342 0.00000 0.00006 -0.00051 -0.00045 -0.33387 D78 1.78133 -0.00004 -0.00004 -0.00083 -0.00087 1.78046 D79 -2.40319 0.00002 0.00021 -0.00040 -0.00019 -2.40339 D80 0.33342 0.00000 -0.00006 0.00051 0.00045 0.33387 D81 -1.78133 0.00004 0.00004 0.00083 0.00087 -1.78046 D82 2.40319 -0.00002 -0.00021 0.00040 0.00019 2.40339 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001387 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-2.348815D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5546 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4281 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5541 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5541 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0941 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5147 -DE/DX = -0.0001 ! ! R12 R(4,6) 1.0944 -DE/DX = 0.0 ! ! R13 R(4,20) 1.4281 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0945 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0949 -DE/DX = 0.0 ! ! R16 R(7,10) 1.5546 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0945 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0949 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3395 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0869 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 109.5241 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4537 -DE/DX = 0.0 ! ! A3 A(2,1,19) 113.895 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.9022 -DE/DX = 0.0 ! ! A5 A(4,1,19) 104.9168 -DE/DX = 0.0 ! ! A6 A(5,1,19) 107.1154 -DE/DX = 0.0 ! ! A7 A(1,2,7) 108.8421 -DE/DX = 0.0 ! ! A8 A(1,2,14) 109.9316 -DE/DX = 0.0 ! ! A9 A(1,2,17) 106.3535 -DE/DX = 0.0 ! ! A10 A(7,2,14) 110.7443 -DE/DX = 0.0 ! ! A11 A(7,2,17) 108.0651 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.7394 -DE/DX = 0.0 ! ! A13 A(4,3,10) 108.8421 -DE/DX = 0.0 ! ! A14 A(4,3,13) 109.9316 -DE/DX = 0.0 ! ! A15 A(4,3,15) 106.3535 -DE/DX = 0.0 ! ! A16 A(10,3,13) 110.7443 -DE/DX = 0.0 ! ! A17 A(10,3,15) 108.0651 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.7394 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.5241 -DE/DX = 0.0 ! ! A20 A(1,4,6) 111.9022 -DE/DX = 0.0 ! ! A21 A(1,4,20) 104.9168 -DE/DX = 0.0 ! ! A22 A(3,4,6) 109.4537 -DE/DX = 0.0 ! ! A23 A(3,4,20) 113.895 -DE/DX = 0.0 ! ! A24 A(6,4,20) 107.1154 -DE/DX = 0.0 ! ! A25 A(2,7,8) 108.9788 -DE/DX = 0.0 ! ! A26 A(2,7,9) 109.0097 -DE/DX = 0.0 ! ! A27 A(2,7,10) 109.4864 -DE/DX = 0.0 ! ! A28 A(8,7,9) 106.9576 -DE/DX = 0.0 ! ! A29 A(8,7,10) 110.9353 -DE/DX = 0.0 ! ! A30 A(9,7,10) 111.4024 -DE/DX = 0.0 ! ! A31 A(3,10,7) 109.4864 -DE/DX = 0.0 ! ! A32 A(3,10,11) 108.9788 -DE/DX = 0.0 ! ! A33 A(3,10,12) 109.0097 -DE/DX = 0.0 ! ! A34 A(7,10,11) 110.9353 -DE/DX = 0.0 ! ! A35 A(7,10,12) 111.4024 -DE/DX = 0.0 ! ! A36 A(11,10,12) 106.9576 -DE/DX = 0.0 ! ! A37 A(3,15,16) 121.6976 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.4097 -DE/DX = 0.0 ! ! A39 A(16,15,17) 123.8866 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.4097 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.6976 -DE/DX = 0.0 ! ! A42 A(15,17,18) 123.8866 -DE/DX = 0.0 ! ! A43 A(1,19,21) 109.1087 -DE/DX = 0.0 ! ! A44 A(4,20,21) 109.1087 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3197 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4959 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.067 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4959 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.067 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.362 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -60.3317 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.2123 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 55.8745 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 176.6444 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 55.1885 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -67.1494 -DE/DX = 0.0 ! ! D7 D(19,1,2,7) 56.7861 -DE/DX = 0.0 ! ! D8 D(19,1,2,14) -64.6699 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 172.9923 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -121.5615 -DE/DX = 0.0 ! ! D12 D(2,1,4,20) 122.6307 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 121.5615 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,20) -115.8078 -DE/DX = 0.0 ! ! D16 D(19,1,4,3) -122.6307 -DE/DX = 0.0 ! ! D17 D(19,1,4,6) 115.8078 -DE/DX = 0.0 ! ! D18 D(19,1,4,20) 0.0 -DE/DX = 0.0 ! ! D19 D(2,1,19,21) -108.3175 -DE/DX = 0.0 ! ! D20 D(4,1,19,21) 11.4382 -DE/DX = 0.0 ! ! D21 D(5,1,19,21) 130.513 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -178.1912 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) -61.7867 -DE/DX = 0.0 ! ! D24 D(1,2,7,10) 60.3083 -DE/DX = 0.0 ! ! D25 D(14,2,7,8) -57.2326 -DE/DX = 0.0 ! ! D26 D(14,2,7,9) 59.172 -DE/DX = 0.0 ! ! D27 D(14,2,7,10) -178.733 -DE/DX = 0.0 ! ! D28 D(17,2,7,8) 66.7064 -DE/DX = 0.0 ! ! D29 D(17,2,7,9) -176.8891 -DE/DX = 0.0 ! ! D30 D(17,2,7,10) -54.7941 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -58.959 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 121.9065 -DE/DX = 0.0 ! ! D33 D(7,2,17,15) 57.768 -DE/DX = 0.0 ! ! D34 D(7,2,17,18) -121.3665 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) -179.5028 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) 1.3627 -DE/DX = 0.0 ! ! D37 D(10,3,4,1) 60.3317 -DE/DX = 0.0 ! ! D38 D(10,3,4,6) -176.6444 -DE/DX = 0.0 ! ! D39 D(10,3,4,20) -56.786 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -178.2123 -DE/DX = 0.0 ! ! D41 D(13,3,4,6) -55.1884 -DE/DX = 0.0 ! ! D42 D(13,3,4,20) 64.6699 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -55.8745 -DE/DX = 0.0 ! ! D44 D(15,3,4,6) 67.1494 -DE/DX = 0.0 ! ! D45 D(15,3,4,20) -172.9923 -DE/DX = 0.0 ! ! D46 D(4,3,10,7) -60.3083 -DE/DX = 0.0 ! ! D47 D(4,3,10,11) 178.1912 -DE/DX = 0.0 ! ! D48 D(4,3,10,12) 61.7867 -DE/DX = 0.0 ! ! D49 D(13,3,10,7) 178.733 -DE/DX = 0.0 ! ! D50 D(13,3,10,11) 57.2326 -DE/DX = 0.0 ! ! D51 D(13,3,10,12) -59.172 -DE/DX = 0.0 ! ! D52 D(15,3,10,7) 54.7941 -DE/DX = 0.0 ! ! D53 D(15,3,10,11) -66.7063 -DE/DX = 0.0 ! ! D54 D(15,3,10,12) 176.8891 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -121.9065 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 58.959 -DE/DX = 0.0 ! ! D57 D(10,3,15,16) 121.3665 -DE/DX = 0.0 ! ! D58 D(10,3,15,17) -57.768 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) -1.3627 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) 179.5028 -DE/DX = 0.0 ! ! D61 D(1,4,20,21) -11.4382 -DE/DX = 0.0 ! ! D62 D(3,4,20,21) 108.3176 -DE/DX = 0.0 ! ! D63 D(6,4,20,21) -130.513 -DE/DX = 0.0 ! ! D64 D(2,7,10,3) 0.0 -DE/DX = 0.0 ! ! D65 D(2,7,10,11) 120.3137 -DE/DX = 0.0 ! ! D66 D(2,7,10,12) -120.6506 -DE/DX = 0.0 ! ! D67 D(8,7,10,3) -120.3137 -DE/DX = 0.0 ! ! D68 D(8,7,10,11) 0.0 -DE/DX = 0.0 ! ! D69 D(8,7,10,12) 119.0357 -DE/DX = 0.0 ! ! D70 D(9,7,10,3) 120.6506 -DE/DX = 0.0 ! ! D71 D(9,7,10,11) -119.0358 -DE/DX = 0.0 ! ! D72 D(9,7,10,12) 0.0 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) 0.0 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) 179.1129 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -179.1129 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D77 D(1,19,21,20) -19.1034 -DE/DX = 0.0 ! ! D78 D(1,19,21,22) 102.063 -DE/DX = 0.0 ! ! D79 D(1,19,21,23) -137.6929 -DE/DX = 0.0 ! ! D80 D(4,20,21,19) 19.1034 -DE/DX = 0.0 ! ! D81 D(4,20,21,22) -102.063 -DE/DX = 0.0 ! ! D82 D(4,20,21,23) 137.6929 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432896 0.777314 -0.824090 2 6 0 0.791914 1.295713 -0.025864 3 6 0 0.791914 -1.295713 -0.025864 4 6 0 -0.432896 -0.777313 -0.824091 5 1 0 -0.405760 1.185539 -1.839107 6 1 0 -0.405760 -1.185538 -1.839108 7 6 0 0.694288 0.777305 1.435928 8 1 0 1.540443 1.168393 2.009561 9 1 0 -0.215346 1.176840 1.896010 10 6 0 0.694288 -0.777305 1.435927 11 1 0 1.540443 -1.168393 2.009561 12 1 0 -0.215345 -1.176841 1.896009 13 1 0 0.816093 -2.389286 -0.048406 14 1 0 0.816092 2.389286 -0.048405 15 6 0 2.013868 -0.669761 -0.665586 16 1 0 2.819601 -1.275753 -1.071640 17 6 0 2.013868 0.669761 -0.665586 18 1 0 2.819601 1.275753 -1.071639 19 8 0 -1.690844 1.144931 -0.256728 20 8 0 -1.690844 -1.144931 -0.256728 21 6 0 -2.296232 0.000000 0.306640 22 1 0 -2.176855 0.000000 1.402906 23 1 0 -3.364463 0.000000 0.057125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551149 0.000000 3 C 2.536684 2.591426 0.000000 4 C 1.554627 2.536684 1.551149 0.000000 5 H 1.094369 2.175871 3.298315 2.209928 0.000000 6 H 2.209928 3.298315 2.175871 1.094369 2.371077 7 C 2.525515 1.554063 2.538458 2.965647 3.478881 8 H 3.475139 2.172432 3.282540 3.963511 4.312801 9 H 2.757879 2.173086 3.289634 3.356336 3.739978 10 C 2.965647 2.538458 1.554063 2.525515 3.973502 11 H 3.963511 3.282540 2.172432 3.475139 4.913344 12 H 3.356336 3.289634 2.173086 2.757879 4.423595 13 H 3.491276 3.685147 1.094072 2.181769 4.180778 14 H 2.181769 1.094072 3.685147 3.491276 2.479626 15 C 2.847069 2.401146 1.514672 2.454250 3.267092 16 H 3.854231 3.437673 2.281569 3.299767 4.129155 17 C 2.454250 1.514672 2.401146 2.847069 2.738207 18 H 3.299767 2.281569 3.437673 3.854231 3.316640 19 O 1.428102 2.498023 3.489144 2.366295 2.038875 20 O 2.366295 3.489144 2.498023 1.428102 3.096199 21 C 2.314042 3.365424 3.365424 2.314042 3.095742 22 H 2.933449 3.540318 3.540318 2.933449 3.879811 23 H 3.158297 4.354449 4.354449 3.158297 3.708789 6 7 8 9 10 6 H 0.000000 7 C 3.973502 0.000000 8 H 4.913344 1.094524 0.000000 9 H 4.423595 1.094869 1.759477 0.000000 10 C 3.478881 1.554610 2.197902 2.204040 0.000000 11 H 4.312801 2.197902 2.336786 2.931861 1.094524 12 H 3.739978 2.204040 2.931861 2.353680 1.094869 13 H 2.479626 3.499340 4.173367 4.190688 2.194667 14 H 4.180778 2.194667 2.500098 2.512895 3.499340 15 C 2.738207 2.872569 3.280145 3.865372 2.483790 16 H 3.316640 3.875551 4.135685 4.902352 3.324650 17 C 3.267092 2.483790 2.762096 3.433408 2.872569 18 H 4.129155 3.324650 3.337898 4.245895 3.875551 19 O 3.096199 2.947726 3.946876 2.610056 3.499847 20 O 2.038875 3.499847 4.574795 3.493135 2.947726 21 C 3.095742 3.289789 4.357196 2.870738 3.289789 22 H 3.879811 2.974686 3.943536 2.340005 2.974686 23 H 3.708789 4.356462 5.406963 3.831891 4.356462 11 12 13 14 15 11 H 0.000000 12 H 1.759477 0.000000 13 H 2.500098 2.512895 0.000000 14 H 4.173367 4.190688 4.778572 0.000000 15 C 2.762096 3.433408 2.184569 3.342655 0.000000 16 H 3.337898 4.245895 2.510181 4.300414 1.086881 17 C 3.280145 3.865372 3.342655 2.184569 1.339522 18 H 4.135685 4.902352 4.300414 2.510181 2.144554 19 O 4.574795 3.493135 4.338066 2.806519 4.145499 20 O 3.946876 2.610056 2.806519 4.338065 3.757371 21 C 4.357197 2.870738 3.939709 3.939709 4.468867 22 H 3.943536 2.340005 4.095452 4.095452 4.721165 23 H 5.406963 3.831891 4.816312 4.816312 5.467845 16 17 18 19 20 16 H 0.000000 17 C 2.144554 0.000000 18 H 2.551506 1.086881 0.000000 19 O 5.183426 3.757371 4.585336 0.000000 20 O 4.585336 4.145499 5.183426 2.289861 0.000000 21 C 5.449674 4.468867 5.449674 1.412354 1.412354 22 H 5.719746 4.721165 5.719746 2.073996 2.073996 23 H 6.414382 5.467845 6.414382 2.051919 2.051919 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096984 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428305 0.777313 -0.825169 2 6 0 0.797443 1.295713 -0.028383 3 6 0 0.797443 -1.295713 -0.028383 4 6 0 -0.428305 -0.777313 -0.825169 5 1 0 -0.402362 1.185538 -1.840217 6 1 0 -0.402362 -1.185538 -1.840217 7 6 0 0.701536 0.777305 1.433522 8 1 0 1.548364 1.168393 2.006161 9 1 0 -0.207557 1.176840 1.894673 10 6 0 0.701536 -0.777305 1.433522 11 1 0 1.548364 -1.168393 2.006160 12 1 0 -0.207557 -1.176840 1.894673 13 1 0 0.821595 -2.389286 -0.050953 14 1 0 0.821595 2.389286 -0.050953 15 6 0 2.018644 -0.669761 -0.669541 16 1 0 2.823899 -1.275753 -1.076541 17 6 0 2.018644 0.669761 -0.669541 18 1 0 2.823899 1.275753 -1.076541 19 8 0 -1.685585 1.144931 -0.256329 20 8 0 -1.685585 -1.144931 -0.256329 21 6 0 -2.290311 0.000000 0.307751 22 1 0 -2.169645 0.000000 1.403876 23 1 0 -3.358833 0.000000 0.059492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115115 1.1809840 1.0821712 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89867 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15596 4.01867 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00001 0.00000 -0.00016 0.70221 0.70259 2 2S 0.00011 0.00018 -0.00039 0.03511 0.03656 3 2PX -0.00025 -0.00020 -0.00001 -0.00041 -0.00030 4 2PY 0.00009 0.00009 0.00015 -0.00009 0.00004 5 2PZ 0.00011 0.00008 -0.00001 0.00042 0.00051 6 3S -0.00168 -0.00125 0.00126 -0.01053 -0.02626 7 3PX 0.00128 0.00067 -0.00074 -0.00038 -0.00034 8 3PY -0.00024 -0.00038 -0.00050 -0.00064 0.00514 9 3PZ -0.00052 -0.00015 0.00090 -0.00151 -0.00480 10 4XX 0.00018 0.00012 0.00011 -0.00614 -0.00587 11 4YY 0.00010 0.00001 -0.00007 -0.00643 -0.00582 12 4ZZ 0.00004 0.00002 -0.00005 -0.00608 -0.00569 13 4XY -0.00006 -0.00007 0.00003 -0.00006 0.00001 14 4XZ -0.00006 -0.00005 -0.00014 -0.00009 -0.00006 15 4YZ 0.00002 0.00004 -0.00001 -0.00011 0.00003 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 17 2S 0.00001 0.00004 0.00020 -0.00023 -0.00056 18 2PX -0.00003 -0.00005 0.00000 0.00008 -0.00023 19 2PY -0.00001 0.00000 -0.00004 0.00006 0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 -0.00025 21 3S 0.00048 0.00012 -0.00126 0.00329 0.00682 22 3PX 0.00015 0.00026 0.00031 -0.00184 -0.00257 23 3PY -0.00019 -0.00002 0.00080 -0.00067 -0.00225 24 3PZ 0.00003 -0.00026 -0.00064 -0.00045 -0.00021 25 4XX 0.00002 0.00000 0.00002 -0.00023 -0.00014 26 4YY 0.00002 0.00002 0.00003 -0.00012 -0.00023 27 4ZZ 0.00001 0.00002 0.00004 -0.00023 -0.00025 28 4XY -0.00002 -0.00003 -0.00003 0.00002 0.00006 29 4XZ -0.00002 0.00000 0.00004 -0.00006 -0.00006 30 4YZ -0.00001 0.00000 0.00002 -0.00003 -0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 32 2S -0.00001 0.00004 0.00020 -0.00023 0.00056 33 2PX 0.00003 -0.00005 0.00000 0.00008 0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 0.00005 35 2PZ -0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S -0.00048 0.00012 -0.00126 0.00329 -0.00682 37 3PX -0.00015 0.00026 0.00031 -0.00184 0.00257 38 3PY -0.00019 0.00002 -0.00080 0.00067 -0.00225 39 3PZ -0.00003 -0.00026 -0.00064 -0.00045 0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 0.00023 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 0.00025 43 4XY -0.00002 0.00003 0.00003 -0.00002 0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 0.00006 45 4YZ -0.00001 0.00000 -0.00002 0.00003 -0.00001 46 4 C 1S -0.00001 0.00000 -0.00016 0.70222 -0.70258 47 2S -0.00011 0.00018 -0.00039 0.03511 -0.03656 48 2PX 0.00025 -0.00020 -0.00001 -0.00041 0.00030 49 2PY 0.00009 -0.00009 -0.00015 0.00009 0.00004 50 2PZ -0.00011 0.00008 -0.00001 0.00042 -0.00051 51 3S 0.00168 -0.00125 0.00126 -0.01053 0.02626 52 3PX -0.00128 0.00067 -0.00074 -0.00038 0.00034 53 3PY -0.00024 0.00038 0.00050 0.00064 0.00514 54 3PZ 0.00052 -0.00015 0.00090 -0.00151 0.00480 55 4XX -0.00018 0.00012 0.00011 -0.00614 0.00587 56 4YY -0.00010 0.00001 -0.00007 -0.00643 0.00582 57 4ZZ -0.00004 0.00002 -0.00005 -0.00608 0.00569 58 4XY -0.00006 0.00007 -0.00003 0.00006 0.00001 59 4XZ 0.00006 -0.00005 -0.00014 -0.00009 0.00006 60 4YZ 0.00002 -0.00004 0.00001 0.00011 0.00003 61 5 H 1S 0.00007 0.00008 0.00005 -0.00019 0.00015 62 2S -0.00002 0.00009 0.00025 0.00147 0.00095 63 6 H 1S -0.00007 0.00008 0.00005 -0.00019 -0.00015 64 2S 0.00002 0.00009 0.00025 0.00147 -0.00095 65 7 C 1S 0.00001 -0.00001 -0.00005 -0.00010 -0.00017 66 2S 0.00001 -0.00007 -0.00012 -0.00020 -0.00046 67 2PX -0.00005 -0.00001 0.00010 0.00012 0.00015 68 2PY 0.00000 0.00003 0.00004 0.00004 -0.00004 69 2PZ -0.00003 -0.00002 0.00000 0.00015 0.00026 70 3S -0.00012 0.00038 0.00102 0.00002 0.00081 71 3PX 0.00018 -0.00008 -0.00031 -0.00055 -0.00164 72 3PY 0.00008 0.00003 0.00011 -0.00016 -0.00106 73 3PZ 0.00022 -0.00005 -0.00051 -0.00019 -0.00037 74 4XX 0.00003 -0.00002 -0.00008 -0.00006 -0.00011 75 4YY 0.00001 -0.00002 -0.00006 -0.00010 -0.00014 76 4ZZ 0.00001 -0.00002 0.00000 -0.00006 -0.00016 77 4XY -0.00001 0.00000 -0.00004 0.00002 0.00008 78 4XZ 0.00003 0.00002 -0.00002 0.00005 0.00005 79 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 80 8 H 1S -0.00003 -0.00002 0.00000 0.00003 0.00009 81 2S -0.00013 -0.00001 0.00017 0.00048 0.00100 82 9 H 1S 0.00007 0.00002 -0.00009 -0.00002 -0.00019 83 2S -0.00009 -0.00017 -0.00016 -0.00039 -0.00046 84 10 C 1S -0.00001 -0.00001 -0.00005 -0.00010 0.00017 85 2S -0.00001 -0.00007 -0.00012 -0.00020 0.00046 86 2PX 0.00005 -0.00001 0.00010 0.00012 -0.00015 87 2PY 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 88 2PZ 0.00003 -0.00002 0.00000 0.00015 -0.00026 89 3S 0.00012 0.00038 0.00102 0.00002 -0.00081 90 3PX -0.00018 -0.00008 -0.00031 -0.00055 0.00164 91 3PY 0.00008 -0.00003 -0.00011 0.00016 -0.00106 92 3PZ -0.00022 -0.00005 -0.00051 -0.00019 0.00037 93 4XX -0.00003 -0.00002 -0.00008 -0.00006 0.00011 94 4YY -0.00001 -0.00002 -0.00006 -0.00010 0.00014 95 4ZZ -0.00001 -0.00002 0.00000 -0.00006 0.00016 96 4XY -0.00001 0.00000 0.00004 -0.00002 0.00008 97 4XZ -0.00003 0.00002 -0.00002 0.00005 -0.00005 98 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 99 11 H 1S 0.00003 -0.00002 0.00000 0.00003 -0.00009 100 2S 0.00013 -0.00001 0.00017 0.00048 -0.00100 101 12 H 1S -0.00007 0.00002 -0.00009 -0.00002 0.00019 102 2S 0.00009 -0.00017 -0.00016 -0.00039 0.00046 103 13 H 1S -0.00001 0.00001 0.00000 -0.00014 0.00010 104 2S -0.00004 0.00001 -0.00026 0.00016 -0.00019 105 14 H 1S 0.00001 0.00001 0.00000 -0.00014 -0.00010 106 2S 0.00004 0.00001 -0.00026 0.00016 0.00019 107 15 C 1S -0.00002 0.00002 -0.00003 -0.00009 0.00008 108 2S -0.00011 0.00009 -0.00009 -0.00022 0.00022 109 2PX 0.00003 -0.00002 0.00002 0.00007 -0.00009 110 2PY 0.00001 0.00001 -0.00005 -0.00002 -0.00004 111 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 112 3S 0.00101 -0.00046 0.00015 0.00059 0.00006 113 3PX -0.00059 0.00025 -0.00033 -0.00023 0.00018 114 3PY 0.00029 0.00006 0.00029 -0.00011 0.00053 115 3PZ 0.00019 -0.00004 0.00014 0.00008 -0.00009 116 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 117 4YY -0.00003 0.00003 -0.00002 -0.00005 0.00014 118 4ZZ -0.00005 0.00006 -0.00003 -0.00011 0.00012 119 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 120 4XZ -0.00001 0.00000 -0.00002 0.00004 -0.00006 121 4YZ -0.00001 0.00000 0.00000 -0.00006 0.00003 122 16 H 1S 0.00002 0.00001 0.00004 0.00001 0.00001 123 2S 0.00017 -0.00004 0.00018 0.00000 0.00004 124 17 C 1S 0.00002 0.00002 -0.00003 -0.00009 -0.00008 125 2S 0.00011 0.00009 -0.00009 -0.00022 -0.00022 126 2PX -0.00003 -0.00002 0.00002 0.00007 0.00009 127 2PY 0.00001 -0.00001 0.00005 0.00002 -0.00004 128 2PZ 0.00001 0.00000 0.00002 -0.00002 -0.00011 129 3S -0.00101 -0.00046 0.00015 0.00059 -0.00006 130 3PX 0.00059 0.00025 -0.00033 -0.00023 -0.00018 131 3PY 0.00029 -0.00006 -0.00029 0.00011 0.00053 132 3PZ -0.00019 -0.00004 0.00014 0.00008 0.00009 133 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 134 4YY 0.00003 0.00003 -0.00002 -0.00005 -0.00014 135 4ZZ 0.00005 0.00006 -0.00003 -0.00011 -0.00012 136 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 137 4XZ 0.00001 0.00000 -0.00002 0.00004 0.00006 138 4YZ -0.00001 0.00000 0.00000 0.00006 0.00003 139 18 H 1S -0.00002 0.00001 0.00004 0.00001 -0.00001 140 2S -0.00017 -0.00004 0.00018 0.00000 -0.00004 141 19 O 1S 0.70203 0.70185 -0.00008 -0.00007 -0.00019 142 2S 0.01814 0.01822 -0.00003 -0.00010 -0.00066 143 2PX 0.00023 0.00023 0.00010 -0.00009 -0.00006 144 2PY -0.00060 -0.00057 0.00002 -0.00001 0.00002 145 2PZ 0.00003 0.00006 -0.00006 0.00005 0.00000 146 3S 0.00950 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0.00000 0.00000 0.00000 171 21 C 1S 0.00091 -0.00028 -0.00313 -0.00035 0.00000 172 2S -0.01551 0.00288 0.03083 0.00339 -0.00009 173 2PX 0.00294 -0.00334 0.01547 0.00144 -0.00011 174 2PY 0.00817 0.00878 0.01976 0.01173 -0.00046 175 2PZ 0.00282 0.00126 0.01404 -0.00476 -0.00002 176 3S -0.06251 0.00081 0.02257 0.00196 0.00010 177 3PX -0.00478 -0.00080 0.00709 0.00226 -0.00041 178 3PY -0.00290 0.00443 -0.00002 0.00898 -0.00033 179 3PZ -0.00343 0.00311 0.00606 0.00953 -0.00015 180 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 181 4YY 0.00645 0.00194 -0.00101 0.00253 -0.00013 182 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 187 2S -0.00424 0.00398 -0.00298 -0.03300 -0.00028 188 23 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 189 2S -0.00377 -0.01775 -0.00269 0.00320 0.00088 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00049 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00072 0.00011 0.00085 173 2PX 0.00194 0.00007 0.00004 0.00001 0.00058 174 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00057 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 187 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34149 173 2PX 0.00000 0.00000 0.42249 174 2PY 0.00000 0.00000 0.00000 0.29843 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42352 176 3S -0.02740 0.20762 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08934 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04066 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07770 180 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00718 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00089 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00182 0.03177 0.00206 0.00000 0.09703 187 2S -0.00088 0.01389 0.00195 0.00000 0.06196 188 23 H 1S -0.00189 0.03360 0.09474 0.00000 0.00679 189 2S -0.00129 0.01887 0.05547 0.00000 0.00531 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06343 178 3PY 0.00000 0.00000 0.02918 179 3PZ 0.00000 0.00000 0.00000 0.05832 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04255 0.00078 0.00000 0.04067 -0.00134 187 2S 0.02634 0.00095 0.00000 0.02673 -0.00571 188 23 H 1S 0.03845 0.04905 0.00000 0.00085 0.00859 189 2S 0.02312 0.04169 0.00000 0.00051 0.00866 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 187 2S -0.00374 0.01139 0.00000 0.00000 0.00000 188 23 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 189 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 186 187 188 189 186 22 H 1S 0.22505 187 2S 0.12849 0.21975 188 23 H 1S -0.00074 -0.01328 0.22416 189 2S -0.01175 -0.04771 0.11539 0.16294 Gross orbital populations: 1 1 1 C 1S 1.99264 2 2S 0.69815 3 2PX 0.60438 4 2PY 0.70706 5 2PZ 0.71233 6 3S 0.48228 7 3PX 0.13475 8 3PY 0.23681 9 3PZ 0.25907 10 4XX 0.00560 11 4YY -0.00070 12 4ZZ 0.00763 13 4XY 0.01050 14 4XZ 0.01486 15 4YZ 0.00797 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68961 19 2PY 0.72281 20 2PZ 0.68573 21 3S 0.59377 22 3PX 0.22731 23 3PY 0.29307 24 3PZ 0.23823 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68961 34 2PY 0.72281 35 2PZ 0.68573 36 3S 0.59377 37 3PX 0.22731 38 3PY 0.29307 39 3PZ 0.23823 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00444 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99264 47 2S 0.69815 48 2PX 0.60438 49 2PY 0.70706 50 2PZ 0.71233 51 3S 0.48228 52 3PX 0.13475 53 3PY 0.23681 54 3PZ 0.25907 55 4XX 0.00560 56 4YY -0.00070 57 4ZZ 0.00763 58 4XY 0.01050 59 4XZ 0.01486 60 4YZ 0.00797 61 5 H 1S 0.53953 62 2S 0.31925 63 6 H 1S 0.53953 64 2S 0.31925 65 7 C 1S 1.99223 66 2S 0.68035 67 2PX 0.72682 68 2PY 0.68418 69 2PZ 0.68604 70 3S 0.59557 71 3PX 0.33935 72 3PY 0.27163 73 3PZ 0.27918 74 4XX 0.00595 75 4YY -0.00232 76 4ZZ -0.00199 77 4XY 0.00707 78 4XZ 0.00963 79 4YZ 0.00715 80 8 H 1S 0.53167 81 2S 0.32674 82 9 H 1S 0.53027 83 2S 0.31902 84 10 C 1S 1.99223 85 2S 0.68035 86 2PX 0.72682 87 2PY 0.68418 88 2PZ 0.68604 89 3S 0.59557 90 3PX 0.33935 91 3PY 0.27163 92 3PZ 0.27918 93 4XX 0.00595 94 4YY -0.00232 95 4ZZ -0.00199 96 4XY 0.00707 97 4XZ 0.00963 98 4YZ 0.00715 99 11 H 1S 0.53167 100 2S 0.32674 101 12 H 1S 0.53027 102 2S 0.31902 103 13 H 1S 0.53498 104 2S 0.33522 105 14 H 1S 0.53498 106 2S 0.33522 107 15 C 1S 1.99207 108 2S 0.70481 109 2PX 0.68837 110 2PY 0.76738 111 2PZ 0.60141 112 3S 0.52879 113 3PX 0.24978 114 3PY 0.19742 115 3PZ 0.37926 116 4XX 0.00056 117 4YY 0.00282 118 4ZZ -0.01856 119 4XY 0.01249 120 4XZ 0.00419 121 4YZ 0.00741 122 16 H 1S 0.53036 123 2S 0.33891 124 17 C 1S 1.99207 125 2S 0.70481 126 2PX 0.68837 127 2PY 0.76738 128 2PZ 0.60141 129 3S 0.52879 130 3PX 0.24978 131 3PY 0.19742 132 3PZ 0.37926 133 4XX 0.00056 134 4YY 0.00282 135 4ZZ -0.01856 136 4XY 0.01249 137 4XZ 0.00419 138 4YZ 0.00741 139 18 H 1S 0.53036 140 2S 0.33891 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89246 144 2PY 0.95956 145 2PZ 1.06569 146 3S 1.01998 147 3PX 0.48929 148 3PY 0.56353 149 3PZ 0.62282 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89246 159 2PY 0.95956 160 2PZ 1.06569 161 3S 1.01998 162 3PX 0.48929 163 3PY 0.56353 164 3PZ 0.62282 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72340 174 2PY 0.54087 175 2PZ 0.72453 176 3S 0.44539 177 3PX 0.23824 178 3PY 0.10383 179 3PZ 0.23920 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01365 183 4XY 0.01898 184 4XZ 0.00674 185 4YZ 0.02047 186 22 H 1S 0.54351 187 2S 0.33701 188 23 H 1S 0.54159 189 2S 0.31470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895962 0.347116 -0.048201 0.330847 0.375349 -0.036498 2 C 0.347116 5.070548 0.009581 -0.048201 -0.063394 0.003266 3 C -0.048201 0.009581 5.070548 0.347116 0.003266 -0.063394 4 C 0.330847 -0.048201 0.347116 4.895962 -0.036498 0.375349 5 H 0.375349 -0.063394 0.003266 -0.036498 0.615010 -0.006017 6 H -0.036498 0.003266 -0.063394 0.375349 -0.006017 0.615010 7 C -0.025786 0.345633 -0.039856 -0.024581 0.006121 0.000110 8 H 0.004510 -0.030500 0.001613 0.000201 -0.000159 0.000008 9 H -0.009894 -0.033509 0.001503 0.002526 0.000255 -0.000040 10 C -0.024581 -0.039856 0.345633 -0.025786 0.000110 0.006121 11 H 0.000201 0.001613 -0.030500 0.004510 0.000008 -0.000159 12 H 0.002526 0.001503 -0.033509 -0.009894 -0.000040 0.000255 13 H 0.005517 -0.000011 0.370090 -0.036973 -0.000168 -0.004994 14 H -0.036973 0.370090 -0.000011 0.005517 -0.004994 -0.000168 15 C -0.017402 -0.051475 0.345816 -0.033692 0.001584 0.002431 16 H 0.000008 0.005506 -0.041981 0.002220 0.000010 0.000333 17 C -0.033692 0.345816 -0.051475 -0.017402 0.002431 0.001584 18 H 0.002220 -0.041981 0.005506 0.000008 0.000333 0.000010 19 O 0.227048 -0.045176 -0.001098 -0.032038 -0.042461 0.002697 20 O -0.032038 -0.001098 -0.045176 0.227048 0.002697 -0.042461 21 C -0.057770 0.001076 0.001076 -0.057770 0.005694 0.005694 22 H 0.002012 0.002675 0.002675 0.002012 -0.000608 -0.000608 23 H 0.002830 -0.000426 -0.000426 0.002830 0.000248 0.000248 7 8 9 10 11 12 1 C -0.025786 0.004510 -0.009894 -0.024581 0.000201 0.002526 2 C 0.345633 -0.030500 -0.033509 -0.039856 0.001613 0.001503 3 C -0.039856 0.001613 0.001503 0.345633 -0.030500 -0.033509 4 C -0.024581 0.000201 0.002526 -0.025786 0.004510 -0.009894 5 H 0.006121 -0.000159 0.000255 0.000110 0.000008 -0.000040 6 H 0.000110 0.000008 -0.000040 0.006121 -0.000159 0.000255 7 C 5.086298 0.368588 0.362107 0.357692 -0.030335 -0.032808 8 H 0.368588 0.591211 -0.035696 -0.030335 -0.010652 0.004162 9 H 0.362107 -0.035696 0.587262 -0.032808 0.004162 -0.009996 10 C 0.357692 -0.030335 -0.032808 5.086298 0.368588 0.362107 11 H -0.030335 -0.010652 0.004162 0.368588 0.591211 -0.035696 12 H -0.032808 0.004162 -0.009996 0.362107 -0.035696 0.587262 13 H 0.005162 -0.000145 -0.000134 -0.040577 -0.002393 -0.001200 14 H -0.040577 -0.002393 -0.001200 0.005162 -0.000145 -0.000134 15 C -0.033367 0.002125 0.000880 -0.025714 -0.004798 0.005132 16 H -0.000176 -0.000003 0.000019 0.003483 0.000493 -0.000181 17 C -0.025714 -0.004798 0.005132 -0.033367 0.002125 0.000880 18 H 0.003483 0.000493 -0.000181 -0.000176 -0.000003 0.000019 19 O -0.001634 0.000158 0.009463 0.000883 -0.000019 -0.000389 20 O 0.000883 -0.000019 -0.000389 -0.001634 0.000158 0.009463 21 C 0.000601 0.000015 -0.000480 0.000601 0.000015 -0.000480 22 H -0.001133 0.000022 0.000190 -0.001133 0.000022 0.000190 23 H 0.000148 -0.000002 0.000119 0.000148 -0.000002 0.000119 13 14 15 16 17 18 1 C 0.005517 -0.036973 -0.017402 0.000008 -0.033692 0.002220 2 C -0.000011 0.370090 -0.051475 0.005506 0.345816 -0.041981 3 C 0.370090 -0.000011 0.345816 -0.041981 -0.051475 0.005506 4 C -0.036973 0.005517 -0.033692 0.002220 -0.017402 0.000008 5 H -0.000168 -0.004994 0.001584 0.000010 0.002431 0.000333 6 H -0.004994 -0.000168 0.002431 0.000333 0.001584 0.000010 7 C 0.005162 -0.040577 -0.033367 -0.000176 -0.025714 0.003483 8 H -0.000145 -0.002393 0.002125 -0.000003 -0.004798 0.000493 9 H -0.000134 -0.001200 0.000880 0.000019 0.005132 -0.000181 10 C -0.040577 0.005162 -0.025714 0.003483 -0.033367 -0.000176 11 H -0.002393 -0.000145 -0.004798 0.000493 0.002125 -0.000003 12 H -0.001200 -0.000134 0.005132 -0.000181 0.000880 0.000019 13 H 0.610101 0.000000 -0.035311 -0.005881 0.006776 -0.000131 14 H 0.000000 0.610101 0.006776 -0.000131 -0.035311 -0.005881 15 C -0.035311 0.006776 4.978397 0.366283 0.654522 -0.047069 16 H -0.005881 -0.000131 0.366283 0.592960 -0.047069 -0.006582 17 C 0.006776 -0.035311 0.654522 -0.047069 4.978397 0.366283 18 H -0.000131 -0.005881 -0.047069 -0.006582 0.366283 0.592960 19 O -0.000074 0.000839 0.000846 0.000003 0.002474 -0.000051 20 O 0.000839 -0.000074 0.002474 -0.000051 0.000846 0.000003 21 C -0.000360 -0.000360 -0.000127 0.000001 -0.000127 0.000001 22 H 0.000073 0.000073 -0.000110 0.000000 -0.000110 0.000000 23 H -0.000002 -0.000002 0.000015 0.000000 0.000015 0.000000 19 20 21 22 23 1 C 0.227048 -0.032038 -0.057770 0.002012 0.002830 2 C -0.045176 -0.001098 0.001076 0.002675 -0.000426 3 C -0.001098 -0.045176 0.001076 0.002675 -0.000426 4 C -0.032038 0.227048 -0.057770 0.002012 0.002830 5 H -0.042461 0.002697 0.005694 -0.000608 0.000248 6 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 7 C -0.001634 0.000883 0.000601 -0.001133 0.000148 8 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 9 H 0.009463 -0.000389 -0.000480 0.000190 0.000119 10 C 0.000883 -0.001634 0.000601 -0.001133 0.000148 11 H -0.000019 0.000158 0.000015 0.000022 -0.000002 12 H -0.000389 0.009463 -0.000480 0.000190 0.000119 13 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 14 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 15 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 16 H 0.000003 -0.000051 0.000001 0.000000 0.000000 17 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 18 H -0.000051 0.000003 0.000001 0.000000 0.000000 19 O 8.257476 -0.048508 0.264208 -0.053405 -0.033600 20 O -0.048508 8.257476 0.264208 -0.053405 -0.033600 21 C 0.264208 0.264208 4.641958 0.352789 0.373222 22 H -0.053405 -0.053405 0.352789 0.701778 -0.073482 23 H -0.033600 -0.033600 0.373222 -0.073482 0.617890 Mulliken charges: 1 1 C 0.126689 2 C -0.148797 3 C -0.148797 4 C 0.126689 5 H 0.141225 6 H 0.141225 7 C -0.280859 8 H 0.141595 9 H 0.150712 10 C -0.280859 11 H 0.141595 12 H 0.150712 13 H 0.129801 14 H 0.129801 15 C -0.118215 16 H 0.130735 17 C -0.118215 18 H 0.130735 19 O -0.507641 20 O -0.507641 21 C 0.206315 22 H 0.119482 23 H 0.143710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267914 2 C -0.018996 3 C -0.018996 4 C 0.267914 7 C 0.011448 10 C 0.011448 15 C 0.012520 17 C 0.012520 19 O -0.507641 20 O -0.507641 21 C 0.469508 Electronic spatial extent (au): = 1323.8376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4597 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4212 YY= -1.7995 ZZ= 1.3783 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0230 YYY= 0.0000 ZZZ= -2.8511 XYY= 8.7966 XXY= 0.0000 XXZ= 1.5949 XZZ= -5.9707 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6997 YYYY= -446.1379 ZZZZ= -383.2120 XXXY= 0.0000 XXXZ= -18.3464 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7473 ZZZY= 0.0000 XXYY= -234.1633 XXZZ= -209.6013 YYZZ= -135.7999 XXYZ= 0.0000 YYXZ= -4.0966 ZZXY= 0.0000 N-N= 6.768648766703D+02 E-N=-2.518921972355D+03 KE= 4.960157346701D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237800 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182388 15.889138 12 O -1.082178 2.272903 13 O -0.991856 2.736009 14 O -0.862673 1.369833 15 O -0.752367 1.586287 16 O -0.749561 1.504885 17 O -0.741182 1.507960 18 O -0.641570 1.710405 19 O -0.618470 1.581059 20 O -0.592237 1.505136 21 O -0.587799 1.480912 22 O -0.527941 1.019403 23 O -0.509546 1.090733 24 O -0.497701 1.537376 25 O -0.485261 1.473045 26 O -0.448348 1.147927 27 O -0.437963 1.530529 28 O -0.433314 1.390939 29 O -0.405296 1.380801 30 O -0.405044 1.341056 31 O -0.394953 1.177183 32 O -0.386049 1.201118 33 O -0.376009 1.489381 34 O -0.351925 1.595998 35 O -0.335969 2.232303 36 O -0.323677 1.652739 37 O -0.307107 1.458559 38 O -0.299961 1.564028 39 O -0.262196 2.081980 40 O -0.261261 1.597128 41 O -0.237735 1.751474 42 V 0.012001 1.420131 43 V 0.081308 0.928632 44 V 0.101525 1.057246 45 V 0.109084 0.991362 46 V 0.130885 1.874998 47 V 0.135916 1.155915 48 V 0.140622 1.546448 49 V 0.144994 1.066035 50 V 0.154699 1.194913 51 V 0.171914 1.351363 52 V 0.173280 1.563164 53 V 0.176102 1.276554 54 V 0.202035 1.723153 55 V 0.205304 1.205817 56 V 0.210667 1.601287 57 V 0.220242 1.666717 58 V 0.223651 1.690867 59 V 0.227627 1.186318 60 V 0.239906 1.564304 61 V 0.246743 1.897557 62 V 0.255221 1.660891 63 V 0.280589 1.671456 64 V 0.317096 2.495818 65 V 0.345307 1.893878 66 V 0.398420 2.188077 67 V 0.422390 2.115038 68 V 0.487671 1.683436 69 V 0.500291 1.874971 70 V 0.516241 1.797111 71 V 0.538632 1.935794 72 V 0.552038 2.649890 73 V 0.555047 2.022788 74 V 0.564200 2.301586 75 V 0.595792 2.315342 76 V 0.595977 2.435882 77 V 0.611270 2.342561 78 V 0.622505 2.207565 79 V 0.635244 2.521468 80 V 0.640668 2.283225 81 V 0.667165 2.358612 82 V 0.675206 2.460652 83 V 0.678649 2.701693 84 V 0.710876 2.371460 85 V 0.711421 2.257600 86 V 0.768237 2.206830 87 V 0.784682 2.153928 88 V 0.807885 2.693041 89 V 0.810953 2.249222 90 V 0.825026 2.395187 91 V 0.831578 2.609371 92 V 0.845348 2.784477 93 V 0.848274 2.792936 94 V 0.852546 2.492536 95 V 0.864612 2.688589 96 V 0.867537 2.607173 97 V 0.880279 2.586381 98 V 0.898999 2.533279 99 V 0.916035 2.689560 100 V 0.920731 2.403185 101 V 0.933707 2.518182 102 V 0.940890 2.862105 103 V 0.948589 2.797676 104 V 0.963654 2.540175 105 V 1.026820 2.599983 106 V 1.032057 2.802277 107 V 1.087934 2.312707 108 V 1.106551 2.872537 109 V 1.112241 3.112487 110 V 1.160048 2.386150 111 V 1.174791 2.557204 112 V 1.198246 2.562498 113 V 1.213516 2.288460 114 V 1.256044 2.482525 115 V 1.304691 2.609021 116 V 1.330205 2.550718 117 V 1.373055 2.938943 118 V 1.392207 2.868376 119 V 1.485238 2.626408 120 V 1.488909 2.678650 121 V 1.532443 2.725633 122 V 1.583313 2.743488 123 V 1.608995 2.758681 124 V 1.626637 2.900396 125 V 1.638738 2.834856 126 V 1.671436 2.897488 127 V 1.699201 2.985528 128 V 1.712287 3.009319 129 V 1.743285 2.988661 130 V 1.766138 3.038819 131 V 1.771460 3.106075 132 V 1.781176 3.047476 133 V 1.835456 3.347806 134 V 1.837235 3.057170 135 V 1.871272 3.326259 136 V 1.905989 3.274544 137 V 1.925466 3.387353 138 V 1.932741 3.290485 139 V 1.997072 3.525002 140 V 2.011353 3.877142 141 V 2.014799 3.693326 142 V 2.021783 3.390629 143 V 2.051475 3.637621 144 V 2.056796 3.502468 145 V 2.072630 3.515846 146 V 2.096435 3.527799 147 V 2.124974 3.542155 148 V 2.129598 3.629525 149 V 2.187377 3.452641 150 V 2.210558 3.741692 151 V 2.216164 3.874036 152 V 2.244082 3.805961 153 V 2.263052 3.674949 154 V 2.310618 3.759560 155 V 2.366546 3.767898 156 V 2.373209 3.814504 157 V 2.391227 3.785347 158 V 2.412334 3.733811 159 V 2.441145 4.009335 160 V 2.463029 3.895636 161 V 2.468380 3.929059 162 V 2.488339 3.944727 163 V 2.544564 3.988161 164 V 2.572866 4.036111 165 V 2.623856 4.313204 166 V 2.669987 4.162915 167 V 2.676457 4.200247 168 V 2.695471 4.183638 169 V 2.706654 4.236213 170 V 2.726969 4.238459 171 V 2.777134 4.474577 172 V 2.821744 4.340480 173 V 2.825682 4.374270 174 V 2.868957 4.647957 175 V 2.898675 4.626142 176 V 2.926770 4.663686 177 V 2.990723 4.591564 178 V 3.155955 5.126539 179 V 4.018667 10.853953 180 V 4.174555 10.154311 181 V 4.213953 10.609871 182 V 4.268068 10.215058 183 V 4.274132 10.388646 184 V 4.414556 10.638119 185 V 4.428030 10.558971 186 V 4.560059 10.554812 187 V 4.564672 10.637063 188 V 4.712798 11.132471 189 V 5.031563 12.107937 Total kinetic energy from orbitals= 4.960157346701D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d)|C9H12O2|EO1013|15- Dec-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.4328 960547,0.7773135655,-0.8240902372|C,0.7919142367,1.2957132748,-0.02586 38754|C,0.7919142714,-1.2957132145,-0.0258644424|C,-0.4328960461,-0.77 73131876,-0.8240905467|H,-0.4057603933,1.1855387192,-1.839107107|H,-0. 4057604827,-1.1855379401,-1.8391075808|C,0.694288439,0.7773048084,1.43 59277876|H,1.5404431165,1.1683926725,2.0095611777|H,-0.2153455007,1.17 68397831,1.8960098965|C,0.6942884703,-0.7773053835,1.4359274491|H,1.54 04431725,-1.1683934653,2.0095606517|H,-0.2153454412,-1.1768405976,1.89 60093992|H,0.8160925169,-2.3892857341,-0.0484062941|H,0.816092445,2.38 92858061,-0.0484052619|C,2.0138679379,-0.6697609277,-0.6655861561|H,2. 81960103,-1.2757527759,-1.0716395616|C,2.0138679225,0.6697613018,-0.66 55858624|H,2.8196010068,1.2757533368,-1.0716389996|O,-1.6908437406,1.1 449306529,-0.2567278453|O,-1.6908436957,-1.1449305046,-0.2567281737|C, -2.2962323787,-0.0000000247,0.3066399583|H,-2.1768551622,-0.0000001814 ,1.4029063681|H,-3.3644626693,0.0000000162,0.0571252559||Version=EM64W -G09RevD.01|State=1-A|HF=-500.58488|RMSD=8.134e-009|RMSF=5.774e-005|Di pole=0.5490424,0.,0.0427301|Quadrupole=0.31706,-1.3378681,1.0208081,0. 0000003,-1.673502,-0.0000002|PG=C01 [X(C9H12O2)]||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 8 minutes 18.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 18:21:33 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\exo_product_end_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4328960547,0.7773135655,-0.8240902372 C,0,0.7919142367,1.2957132748,-0.0258638754 C,0,0.7919142714,-1.2957132145,-0.0258644424 C,0,-0.4328960461,-0.7773131876,-0.8240905467 H,0,-0.4057603933,1.1855387192,-1.839107107 H,0,-0.4057604827,-1.1855379401,-1.8391075808 C,0,0.694288439,0.7773048084,1.4359277876 H,0,1.5404431165,1.1683926725,2.0095611777 H,0,-0.2153455007,1.1768397831,1.8960098965 C,0,0.6942884703,-0.7773053835,1.4359274491 H,0,1.5404431725,-1.1683934653,2.0095606517 H,0,-0.2153454412,-1.1768405976,1.8960093992 H,0,0.8160925169,-2.3892857341,-0.0484062941 H,0,0.816092445,2.3892858061,-0.0484052619 C,0,2.0138679379,-0.6697609277,-0.6655861561 H,0,2.81960103,-1.2757527759,-1.0716395616 C,0,2.0138679225,0.6697613018,-0.6655858624 H,0,2.8196010068,1.2757533368,-1.0716389996 O,0,-1.6908437406,1.1449306529,-0.2567278453 O,0,-1.6908436957,-1.1449305046,-0.2567281737 C,0,-2.2962323787,-0.0000000247,0.3066399583 H,0,-2.1768551622,-0.0000001814,1.4029063681 H,0,-3.3644626693,0.0000000162,0.0571252559 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5546 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4281 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5541 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5541 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5147 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.4281 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.5546 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0945 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0869 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3395 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0869 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.5241 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4537 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 113.895 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.9022 calculate D2E/DX2 analytically ! ! A5 A(4,1,19) 104.9168 calculate D2E/DX2 analytically ! ! A6 A(5,1,19) 107.1154 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 108.8421 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 109.9316 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 106.3535 calculate D2E/DX2 analytically ! ! A10 A(7,2,14) 110.7443 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 108.0651 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 112.7394 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 108.8421 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 109.9316 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 106.3535 calculate D2E/DX2 analytically ! ! A16 A(10,3,13) 110.7443 calculate D2E/DX2 analytically ! ! A17 A(10,3,15) 108.0651 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 112.7394 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.5241 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 111.9022 calculate D2E/DX2 analytically ! ! A21 A(1,4,20) 104.9168 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 109.4537 calculate D2E/DX2 analytically ! ! A23 A(3,4,20) 113.895 calculate D2E/DX2 analytically ! ! A24 A(6,4,20) 107.1154 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 108.9788 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 109.0097 calculate D2E/DX2 analytically ! ! A27 A(2,7,10) 109.4864 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 106.9576 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 110.9353 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 111.4024 calculate D2E/DX2 analytically ! ! A31 A(3,10,7) 109.4864 calculate D2E/DX2 analytically ! ! A32 A(3,10,11) 108.9788 calculate D2E/DX2 analytically ! ! A33 A(3,10,12) 109.0097 calculate D2E/DX2 analytically ! ! A34 A(7,10,11) 110.9353 calculate D2E/DX2 analytically ! ! A35 A(7,10,12) 111.4024 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 106.9576 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 121.6976 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 114.4097 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 123.8866 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 114.4097 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 121.6976 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 123.8866 calculate D2E/DX2 analytically ! ! A43 A(1,19,21) 109.1087 calculate D2E/DX2 analytically ! ! A44 A(4,20,21) 109.1087 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3197 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4959 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.067 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4959 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.067 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.362 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -60.3317 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.2123 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 55.8745 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 176.6444 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 55.1885 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -67.1494 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,7) 56.7861 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,14) -64.6699 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,17) 172.9923 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -121.5615 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,20) 122.6307 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 121.5615 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,20) -115.8078 calculate D2E/DX2 analytically ! ! D16 D(19,1,4,3) -122.6307 calculate D2E/DX2 analytically ! ! D17 D(19,1,4,6) 115.8078 calculate D2E/DX2 analytically ! ! D18 D(19,1,4,20) 0.0 calculate D2E/DX2 analytically ! ! D19 D(2,1,19,21) -108.3175 calculate D2E/DX2 analytically ! ! D20 D(4,1,19,21) 11.4382 calculate D2E/DX2 analytically ! ! D21 D(5,1,19,21) 130.513 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -178.1912 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) -61.7867 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,10) 60.3083 calculate D2E/DX2 analytically ! ! D25 D(14,2,7,8) -57.2326 calculate D2E/DX2 analytically ! ! D26 D(14,2,7,9) 59.172 calculate D2E/DX2 analytically ! ! D27 D(14,2,7,10) -178.733 calculate D2E/DX2 analytically ! ! D28 D(17,2,7,8) 66.7064 calculate D2E/DX2 analytically ! ! D29 D(17,2,7,9) -176.8891 calculate D2E/DX2 analytically ! ! D30 D(17,2,7,10) -54.7941 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -58.959 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 121.9065 calculate D2E/DX2 analytically ! ! D33 D(7,2,17,15) 57.768 calculate D2E/DX2 analytically ! ! D34 D(7,2,17,18) -121.3665 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) -179.5028 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) 1.3627 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,1) 60.3317 calculate D2E/DX2 analytically ! ! D38 D(10,3,4,6) -176.6444 calculate D2E/DX2 analytically ! ! D39 D(10,3,4,20) -56.786 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -178.2123 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,6) -55.1884 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,20) 64.6699 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -55.8745 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,6) 67.1494 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,20) -172.9923 calculate D2E/DX2 analytically ! ! D46 D(4,3,10,7) -60.3083 calculate D2E/DX2 analytically ! ! D47 D(4,3,10,11) 178.1912 calculate D2E/DX2 analytically ! ! D48 D(4,3,10,12) 61.7867 calculate D2E/DX2 analytically ! ! D49 D(13,3,10,7) 178.733 calculate D2E/DX2 analytically ! ! D50 D(13,3,10,11) 57.2326 calculate D2E/DX2 analytically ! ! D51 D(13,3,10,12) -59.172 calculate D2E/DX2 analytically ! ! D52 D(15,3,10,7) 54.7941 calculate D2E/DX2 analytically ! ! D53 D(15,3,10,11) -66.7063 calculate D2E/DX2 analytically ! ! D54 D(15,3,10,12) 176.8891 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -121.9065 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 58.959 calculate D2E/DX2 analytically ! ! D57 D(10,3,15,16) 121.3665 calculate D2E/DX2 analytically ! ! D58 D(10,3,15,17) -57.768 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) -1.3627 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) 179.5028 calculate D2E/DX2 analytically ! ! D61 D(1,4,20,21) -11.4382 calculate D2E/DX2 analytically ! ! D62 D(3,4,20,21) 108.3176 calculate D2E/DX2 analytically ! ! D63 D(6,4,20,21) -130.513 calculate D2E/DX2 analytically ! ! D64 D(2,7,10,3) 0.0 calculate D2E/DX2 analytically ! ! D65 D(2,7,10,11) 120.3137 calculate D2E/DX2 analytically ! ! D66 D(2,7,10,12) -120.6506 calculate D2E/DX2 analytically ! ! D67 D(8,7,10,3) -120.3137 calculate D2E/DX2 analytically ! ! D68 D(8,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D69 D(8,7,10,12) 119.0357 calculate D2E/DX2 analytically ! ! D70 D(9,7,10,3) 120.6506 calculate D2E/DX2 analytically ! ! D71 D(9,7,10,11) -119.0358 calculate D2E/DX2 analytically ! ! D72 D(9,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) 0.0 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) 179.1129 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -179.1129 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D77 D(1,19,21,20) -19.1034 calculate D2E/DX2 analytically ! ! D78 D(1,19,21,22) 102.063 calculate D2E/DX2 analytically ! ! D79 D(1,19,21,23) -137.6929 calculate D2E/DX2 analytically ! ! D80 D(4,20,21,19) 19.1034 calculate D2E/DX2 analytically ! ! D81 D(4,20,21,22) -102.063 calculate D2E/DX2 analytically ! ! D82 D(4,20,21,23) 137.6929 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432896 0.777314 -0.824090 2 6 0 0.791914 1.295713 -0.025864 3 6 0 0.791914 -1.295713 -0.025864 4 6 0 -0.432896 -0.777313 -0.824091 5 1 0 -0.405760 1.185539 -1.839107 6 1 0 -0.405760 -1.185538 -1.839108 7 6 0 0.694288 0.777305 1.435928 8 1 0 1.540443 1.168393 2.009561 9 1 0 -0.215346 1.176840 1.896010 10 6 0 0.694288 -0.777305 1.435927 11 1 0 1.540443 -1.168393 2.009561 12 1 0 -0.215345 -1.176841 1.896009 13 1 0 0.816093 -2.389286 -0.048406 14 1 0 0.816092 2.389286 -0.048405 15 6 0 2.013868 -0.669761 -0.665586 16 1 0 2.819601 -1.275753 -1.071640 17 6 0 2.013868 0.669761 -0.665586 18 1 0 2.819601 1.275753 -1.071639 19 8 0 -1.690844 1.144931 -0.256728 20 8 0 -1.690844 -1.144931 -0.256728 21 6 0 -2.296232 0.000000 0.306640 22 1 0 -2.176855 0.000000 1.402906 23 1 0 -3.364463 0.000000 0.057125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551149 0.000000 3 C 2.536684 2.591426 0.000000 4 C 1.554627 2.536684 1.551149 0.000000 5 H 1.094369 2.175871 3.298315 2.209928 0.000000 6 H 2.209928 3.298315 2.175871 1.094369 2.371077 7 C 2.525515 1.554063 2.538458 2.965647 3.478881 8 H 3.475139 2.172432 3.282540 3.963511 4.312801 9 H 2.757879 2.173086 3.289634 3.356336 3.739978 10 C 2.965647 2.538458 1.554063 2.525515 3.973502 11 H 3.963511 3.282540 2.172432 3.475139 4.913344 12 H 3.356336 3.289634 2.173086 2.757879 4.423595 13 H 3.491276 3.685147 1.094072 2.181769 4.180778 14 H 2.181769 1.094072 3.685147 3.491276 2.479626 15 C 2.847069 2.401146 1.514672 2.454250 3.267092 16 H 3.854231 3.437673 2.281569 3.299767 4.129155 17 C 2.454250 1.514672 2.401146 2.847069 2.738207 18 H 3.299767 2.281569 3.437673 3.854231 3.316640 19 O 1.428102 2.498023 3.489144 2.366295 2.038875 20 O 2.366295 3.489144 2.498023 1.428102 3.096199 21 C 2.314042 3.365424 3.365424 2.314042 3.095742 22 H 2.933449 3.540318 3.540318 2.933449 3.879811 23 H 3.158297 4.354449 4.354449 3.158297 3.708789 6 7 8 9 10 6 H 0.000000 7 C 3.973502 0.000000 8 H 4.913344 1.094524 0.000000 9 H 4.423595 1.094869 1.759477 0.000000 10 C 3.478881 1.554610 2.197902 2.204040 0.000000 11 H 4.312801 2.197902 2.336786 2.931861 1.094524 12 H 3.739978 2.204040 2.931861 2.353680 1.094869 13 H 2.479626 3.499340 4.173367 4.190688 2.194667 14 H 4.180778 2.194667 2.500098 2.512895 3.499340 15 C 2.738207 2.872569 3.280145 3.865372 2.483790 16 H 3.316640 3.875551 4.135685 4.902352 3.324650 17 C 3.267092 2.483790 2.762096 3.433408 2.872569 18 H 4.129155 3.324650 3.337898 4.245895 3.875551 19 O 3.096199 2.947726 3.946876 2.610056 3.499847 20 O 2.038875 3.499847 4.574795 3.493135 2.947726 21 C 3.095742 3.289789 4.357196 2.870738 3.289789 22 H 3.879811 2.974686 3.943536 2.340005 2.974686 23 H 3.708789 4.356462 5.406963 3.831891 4.356462 11 12 13 14 15 11 H 0.000000 12 H 1.759477 0.000000 13 H 2.500098 2.512895 0.000000 14 H 4.173367 4.190688 4.778572 0.000000 15 C 2.762096 3.433408 2.184569 3.342655 0.000000 16 H 3.337898 4.245895 2.510181 4.300414 1.086881 17 C 3.280145 3.865372 3.342655 2.184569 1.339522 18 H 4.135685 4.902352 4.300414 2.510181 2.144554 19 O 4.574795 3.493135 4.338066 2.806519 4.145499 20 O 3.946876 2.610056 2.806519 4.338065 3.757371 21 C 4.357197 2.870738 3.939709 3.939709 4.468867 22 H 3.943536 2.340005 4.095452 4.095452 4.721165 23 H 5.406963 3.831891 4.816312 4.816312 5.467845 16 17 18 19 20 16 H 0.000000 17 C 2.144554 0.000000 18 H 2.551506 1.086881 0.000000 19 O 5.183426 3.757371 4.585336 0.000000 20 O 4.585336 4.145499 5.183426 2.289861 0.000000 21 C 5.449674 4.468867 5.449674 1.412354 1.412354 22 H 5.719746 4.721165 5.719746 2.073996 2.073996 23 H 6.414382 5.467845 6.414382 2.051919 2.051919 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096984 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428305 0.777313 -0.825169 2 6 0 0.797443 1.295713 -0.028383 3 6 0 0.797443 -1.295713 -0.028383 4 6 0 -0.428305 -0.777313 -0.825169 5 1 0 -0.402362 1.185538 -1.840217 6 1 0 -0.402362 -1.185538 -1.840217 7 6 0 0.701536 0.777305 1.433522 8 1 0 1.548364 1.168393 2.006161 9 1 0 -0.207557 1.176840 1.894673 10 6 0 0.701536 -0.777305 1.433522 11 1 0 1.548364 -1.168393 2.006160 12 1 0 -0.207557 -1.176840 1.894673 13 1 0 0.821595 -2.389286 -0.050953 14 1 0 0.821595 2.389286 -0.050953 15 6 0 2.018644 -0.669761 -0.669541 16 1 0 2.823899 -1.275753 -1.076541 17 6 0 2.018644 0.669761 -0.669541 18 1 0 2.823899 1.275753 -1.076541 19 8 0 -1.685585 1.144931 -0.256329 20 8 0 -1.685585 -1.144931 -0.256329 21 6 0 -2.290311 0.000000 0.307751 22 1 0 -2.169645 0.000000 1.403876 23 1 0 -3.358833 0.000000 0.059492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115115 1.1809840 1.0821712 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.809378492231 1.468909488698 -1.559343847238 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.809378492231 1.468909488698 -1.559343847238 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.809378492231 1.468909488698 -1.559343847238 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.809378492231 1.468909488698 -1.559343847238 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.506948993313 2.448543192262 -0.053636443531 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.506948993313 2.448543192262 -0.053636443531 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.506948993313 2.448543192262 -0.053636443531 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.506948993313 2.448543192262 -0.053636443531 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506949096396 -2.448543166022 -0.053636841231 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.506949096396 -2.448543166022 -0.053636841231 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.506949096396 -2.448543166022 -0.053636841231 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506949096396 -2.448543166022 -0.053636841231 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.809378453315 -1.468909313500 -1.559344027928 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.809378453315 -1.468909313500 -1.559344027928 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.809378453315 -1.468909313500 -1.559344027928 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.809378453315 -1.468909313500 -1.559344027928 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.760354192639 2.240342966209 -3.477506808167 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.760354192639 2.240342966209 -3.477506808167 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.760354327093 -2.240342559999 -3.477507086709 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.760354327093 -2.240342559999 -3.477507086709 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.325710142252 1.468893544495 2.708964542553 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.325710142252 1.468893544495 2.708964542553 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.325710142252 1.468893544495 2.708964542553 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.325710142252 1.468893544495 2.708964542553 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 2.925983833450 2.207942663142 3.791094161494 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 2.925983833450 2.207942663142 3.791094161494 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -0.392225736559 2.223905333473 3.580413565803 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -0.392225736559 2.223905333473 3.580413565803 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.325710223960 -1.468893961517 2.708964307168 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.325710223960 -1.468893961517 2.708964307168 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.325710223960 -1.468893961517 2.708964307168 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.325710223960 -1.468893961517 2.708964307168 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.925983973038 -2.207943168401 3.791093774937 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.925983973038 -2.207943168401 3.791093774937 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.392225589905 -2.223905990340 3.580413238009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.392225589905 -2.223905990340 3.580413238009 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.552589272119 -4.515095740050 -0.096288160105 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.552589272119 -4.515095740050 -0.096288160105 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.552589066910 4.515095777341 -0.096287451969 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.552589066910 4.515095777341 -0.096287451969 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 3.814684273459 -1.265664920042 -1.265249298824 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 3.814684273459 -1.265664920042 -1.265249298824 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 3.814684273459 -1.265664920042 -1.265249298824 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 3.814684273459 -1.265664920042 -1.265249298824 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 5.336396156363 -2.410823645732 -2.034368094226 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 5.336396156363 -2.410823645732 -2.034368094226 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 3.814684224873 1.265665242549 -1.265249092151 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 3.814684224873 1.265665242549 -1.265249092151 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 3.814684224873 1.265665242549 -1.265249092151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 3.814684224873 1.265665242549 -1.265249092151 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.336396075569 2.410824133756 -2.034367695684 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.336396075569 2.410824133756 -2.034367695684 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.185293205974 2.163605234833 -0.484390902419 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.185293205974 2.163605234833 -0.484390902419 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.185293205974 2.163605234833 -0.484390902419 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.185293205974 2.163605234833 -0.484390902419 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.185293087514 -2.163605235247 -0.484390927778 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.185293087514 -2.163605235247 -0.484390927778 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.185293087514 -2.163605235247 -0.484390927778 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.185293087514 -2.163605235247 -0.484390927778 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.328059736087 -0.000000049369 0.581564252733 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.328059736087 -0.000000049369 0.581564252733 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.328059736087 -0.000000049369 0.581564252733 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.328059736087 -0.000000049369 0.581564252733 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.100034541757 -0.000000058699 2.652940935546 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.100034541757 -0.000000058699 2.652940935546 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.347275277310 -0.000000052709 0.112422953345 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.347275277310 -0.000000052709 0.112422953345 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8648766703 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\exo_product_end_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.584879980 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-13 5.66D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.54D-15 Solved reduced A of dimension 396 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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) (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) (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) (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) (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) (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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89867 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15596 4.01867 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00001 0.00000 -0.00016 0.70221 0.70259 2 2S 0.00011 0.00018 -0.00039 0.03511 0.03656 3 2PX -0.00025 -0.00020 -0.00001 -0.00041 -0.00030 4 2PY 0.00009 0.00009 0.00015 -0.00009 0.00004 5 2PZ 0.00011 0.00008 -0.00001 0.00042 0.00051 6 3S -0.00168 -0.00125 0.00126 -0.01053 -0.02626 7 3PX 0.00128 0.00067 -0.00074 -0.00038 -0.00034 8 3PY -0.00024 -0.00038 -0.00050 -0.00064 0.00514 9 3PZ -0.00052 -0.00015 0.00090 -0.00151 -0.00480 10 4XX 0.00018 0.00012 0.00011 -0.00614 -0.00587 11 4YY 0.00010 0.00001 -0.00007 -0.00643 -0.00582 12 4ZZ 0.00004 0.00002 -0.00005 -0.00608 -0.00569 13 4XY -0.00006 -0.00007 0.00003 -0.00006 0.00001 14 4XZ -0.00006 -0.00005 -0.00014 -0.00009 -0.00006 15 4YZ 0.00002 0.00004 -0.00001 -0.00011 0.00003 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 17 2S 0.00001 0.00004 0.00020 -0.00023 -0.00056 18 2PX -0.00003 -0.00005 0.00000 0.00008 -0.00023 19 2PY -0.00001 0.00000 -0.00004 0.00006 0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 -0.00025 21 3S 0.00048 0.00012 -0.00126 0.00329 0.00682 22 3PX 0.00015 0.00026 0.00031 -0.00184 -0.00257 23 3PY -0.00019 -0.00002 0.00080 -0.00067 -0.00225 24 3PZ 0.00003 -0.00026 -0.00064 -0.00045 -0.00021 25 4XX 0.00002 0.00000 0.00002 -0.00023 -0.00014 26 4YY 0.00002 0.00002 0.00003 -0.00012 -0.00023 27 4ZZ 0.00001 0.00002 0.00004 -0.00023 -0.00025 28 4XY -0.00002 -0.00003 -0.00003 0.00002 0.00006 29 4XZ -0.00002 0.00000 0.00004 -0.00006 -0.00006 30 4YZ -0.00001 0.00000 0.00002 -0.00003 -0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 32 2S -0.00001 0.00004 0.00020 -0.00023 0.00056 33 2PX 0.00003 -0.00005 0.00000 0.00008 0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 0.00005 35 2PZ -0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S -0.00048 0.00012 -0.00126 0.00329 -0.00682 37 3PX -0.00015 0.00026 0.00031 -0.00184 0.00257 38 3PY -0.00019 0.00002 -0.00080 0.00067 -0.00225 39 3PZ -0.00003 -0.00026 -0.00064 -0.00045 0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 0.00023 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 0.00025 43 4XY -0.00002 0.00003 0.00003 -0.00002 0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 0.00006 45 4YZ -0.00001 0.00000 -0.00002 0.00003 -0.00001 46 4 C 1S -0.00001 0.00000 -0.00016 0.70222 -0.70258 47 2S -0.00011 0.00018 -0.00039 0.03511 -0.03656 48 2PX 0.00025 -0.00020 -0.00001 -0.00041 0.00030 49 2PY 0.00009 -0.00009 -0.00015 0.00009 0.00004 50 2PZ -0.00011 0.00008 -0.00001 0.00042 -0.00051 51 3S 0.00168 -0.00125 0.00126 -0.01053 0.02626 52 3PX -0.00128 0.00067 -0.00074 -0.00038 0.00034 53 3PY -0.00024 0.00038 0.00050 0.00064 0.00514 54 3PZ 0.00052 -0.00015 0.00090 -0.00151 0.00480 55 4XX -0.00018 0.00012 0.00011 -0.00614 0.00587 56 4YY -0.00010 0.00001 -0.00007 -0.00643 0.00582 57 4ZZ -0.00004 0.00002 -0.00005 -0.00608 0.00569 58 4XY -0.00006 0.00007 -0.00003 0.00006 0.00001 59 4XZ 0.00006 -0.00005 -0.00014 -0.00009 0.00006 60 4YZ 0.00002 -0.00004 0.00001 0.00011 0.00003 61 5 H 1S 0.00007 0.00008 0.00005 -0.00019 0.00015 62 2S -0.00002 0.00009 0.00025 0.00147 0.00095 63 6 H 1S -0.00007 0.00008 0.00005 -0.00019 -0.00015 64 2S 0.00002 0.00009 0.00025 0.00147 -0.00095 65 7 C 1S 0.00001 -0.00001 -0.00005 -0.00010 -0.00017 66 2S 0.00001 -0.00007 -0.00012 -0.00020 -0.00046 67 2PX 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0.370090 -0.000011 0.005517 -0.004994 -0.000168 15 C -0.017402 -0.051475 0.345816 -0.033692 0.001584 0.002431 16 H 0.000008 0.005506 -0.041981 0.002220 0.000010 0.000333 17 C -0.033692 0.345816 -0.051475 -0.017402 0.002431 0.001584 18 H 0.002220 -0.041981 0.005506 0.000008 0.000333 0.000010 19 O 0.227048 -0.045176 -0.001098 -0.032038 -0.042461 0.002697 20 O -0.032038 -0.001098 -0.045176 0.227048 0.002697 -0.042461 21 C -0.057770 0.001076 0.001076 -0.057770 0.005694 0.005694 22 H 0.002012 0.002675 0.002675 0.002012 -0.000608 -0.000608 23 H 0.002830 -0.000426 -0.000426 0.002830 0.000248 0.000248 7 8 9 10 11 12 1 C -0.025786 0.004510 -0.009894 -0.024581 0.000201 0.002526 2 C 0.345633 -0.030500 -0.033509 -0.039856 0.001613 0.001503 3 C -0.039856 0.001613 0.001503 0.345633 -0.030500 -0.033509 4 C -0.024581 0.000201 0.002526 -0.025786 0.004510 -0.009894 5 H 0.006121 -0.000159 0.000255 0.000110 0.000008 -0.000040 6 H 0.000110 0.000008 -0.000040 0.006121 -0.000159 0.000255 7 C 5.086298 0.368588 0.362107 0.357692 -0.030335 -0.032808 8 H 0.368588 0.591211 -0.035696 -0.030335 -0.010652 0.004162 9 H 0.362107 -0.035696 0.587262 -0.032808 0.004162 -0.009996 10 C 0.357692 -0.030335 -0.032808 5.086298 0.368588 0.362107 11 H -0.030335 -0.010652 0.004162 0.368588 0.591211 -0.035696 12 H -0.032808 0.004162 -0.009996 0.362107 -0.035696 0.587262 13 H 0.005162 -0.000145 -0.000134 -0.040577 -0.002393 -0.001200 14 H -0.040577 -0.002393 -0.001200 0.005162 -0.000145 -0.000134 15 C -0.033367 0.002125 0.000880 -0.025714 -0.004798 0.005132 16 H -0.000176 -0.000003 0.000019 0.003483 0.000493 -0.000181 17 C -0.025714 -0.004798 0.005132 -0.033367 0.002125 0.000880 18 H 0.003483 0.000493 -0.000181 -0.000176 -0.000003 0.000019 19 O -0.001634 0.000158 0.009463 0.000883 -0.000019 -0.000389 20 O 0.000883 -0.000019 -0.000389 -0.001634 0.000158 0.009463 21 C 0.000601 0.000015 -0.000480 0.000601 0.000015 -0.000480 22 H -0.001133 0.000022 0.000190 -0.001133 0.000022 0.000190 23 H 0.000148 -0.000002 0.000119 0.000148 -0.000002 0.000119 13 14 15 16 17 18 1 C 0.005517 -0.036973 -0.017402 0.000008 -0.033692 0.002220 2 C -0.000011 0.370090 -0.051475 0.005506 0.345816 -0.041981 3 C 0.370090 -0.000011 0.345816 -0.041981 -0.051475 0.005506 4 C -0.036973 0.005517 -0.033692 0.002220 -0.017402 0.000008 5 H -0.000168 -0.004994 0.001584 0.000010 0.002431 0.000333 6 H -0.004994 -0.000168 0.002431 0.000333 0.001584 0.000010 7 C 0.005162 -0.040577 -0.033367 -0.000176 -0.025714 0.003483 8 H -0.000145 -0.002393 0.002125 -0.000003 -0.004798 0.000493 9 H -0.000134 -0.001200 0.000880 0.000019 0.005132 -0.000181 10 C -0.040577 0.005162 -0.025714 0.003483 -0.033367 -0.000176 11 H -0.002393 -0.000145 -0.004798 0.000493 0.002125 -0.000003 12 H -0.001200 -0.000134 0.005132 -0.000181 0.000880 0.000019 13 H 0.610101 0.000000 -0.035311 -0.005881 0.006776 -0.000131 14 H 0.000000 0.610101 0.006776 -0.000131 -0.035311 -0.005881 15 C -0.035311 0.006776 4.978396 0.366283 0.654522 -0.047069 16 H -0.005881 -0.000131 0.366283 0.592960 -0.047069 -0.006582 17 C 0.006776 -0.035311 0.654522 -0.047069 4.978396 0.366283 18 H -0.000131 -0.005881 -0.047069 -0.006582 0.366283 0.592960 19 O -0.000074 0.000839 0.000846 0.000003 0.002474 -0.000051 20 O 0.000839 -0.000074 0.002474 -0.000051 0.000846 0.000003 21 C -0.000360 -0.000360 -0.000127 0.000001 -0.000127 0.000001 22 H 0.000073 0.000073 -0.000110 0.000000 -0.000110 0.000000 23 H -0.000002 -0.000002 0.000015 0.000000 0.000015 0.000000 19 20 21 22 23 1 C 0.227048 -0.032038 -0.057770 0.002012 0.002830 2 C -0.045176 -0.001098 0.001076 0.002675 -0.000426 3 C -0.001098 -0.045176 0.001076 0.002675 -0.000426 4 C -0.032038 0.227048 -0.057770 0.002012 0.002830 5 H -0.042461 0.002697 0.005694 -0.000608 0.000248 6 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 7 C -0.001634 0.000883 0.000601 -0.001133 0.000148 8 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 9 H 0.009463 -0.000389 -0.000480 0.000190 0.000119 10 C 0.000883 -0.001634 0.000601 -0.001133 0.000148 11 H -0.000019 0.000158 0.000015 0.000022 -0.000002 12 H -0.000389 0.009463 -0.000480 0.000190 0.000119 13 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 14 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 15 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 16 H 0.000003 -0.000051 0.000001 0.000000 0.000000 17 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 18 H -0.000051 0.000003 0.000001 0.000000 0.000000 19 O 8.257476 -0.048508 0.264208 -0.053405 -0.033600 20 O -0.048508 8.257476 0.264208 -0.053405 -0.033600 21 C 0.264208 0.264208 4.641958 0.352789 0.373222 22 H -0.053405 -0.053405 0.352789 0.701779 -0.073482 23 H -0.033600 -0.033600 0.373222 -0.073482 0.617890 Mulliken charges: 1 1 C 0.126689 2 C -0.148797 3 C -0.148797 4 C 0.126689 5 H 0.141225 6 H 0.141225 7 C -0.280859 8 H 0.141596 9 H 0.150712 10 C -0.280859 11 H 0.141596 12 H 0.150712 13 H 0.129801 14 H 0.129801 15 C -0.118214 16 H 0.130735 17 C -0.118214 18 H 0.130735 19 O -0.507641 20 O -0.507641 21 C 0.206316 22 H 0.119482 23 H 0.143710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267914 2 C -0.018996 3 C -0.018996 4 C 0.267914 7 C 0.011448 10 C 0.011448 15 C 0.012520 17 C 0.012520 19 O -0.507641 20 O -0.507641 21 C 0.469508 APT charges: 1 1 C 0.439905 2 C 0.045597 3 C 0.045597 4 C 0.439905 5 H -0.066551 6 H -0.066551 7 C 0.072401 8 H -0.039032 9 H -0.023015 10 C 0.072401 11 H -0.039032 12 H -0.023015 13 H -0.046242 14 H -0.046242 15 C -0.029107 16 H 0.006839 17 C -0.029107 18 H 0.006839 19 O -0.690647 20 O -0.690647 21 C 0.841407 22 H -0.105721 23 H -0.075985 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.373354 2 C -0.000645 3 C -0.000645 4 C 0.373354 7 C 0.010354 10 C 0.010354 15 C -0.022268 17 C -0.022268 19 O -0.690647 20 O -0.690647 21 C 0.659701 Electronic spatial extent (au): = 1323.8376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4597 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4212 YY= -1.7995 ZZ= 1.3783 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0230 YYY= 0.0000 ZZZ= -2.8511 XYY= 8.7966 XXY= 0.0000 XXZ= 1.5949 XZZ= -5.9707 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6998 YYYY= -446.1379 ZZZZ= -383.2120 XXXY= 0.0000 XXXZ= -18.3464 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7473 ZZZY= 0.0000 XXYY= -234.1633 XXZZ= -209.6013 YYZZ= -135.7999 XXYZ= 0.0000 YYXZ= -4.0966 ZZXY= 0.0000 N-N= 6.768648766703D+02 E-N=-2.518921971938D+03 KE= 4.960157342428D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182389 15.889138 12 O -1.082178 2.272903 13 O -0.991855 2.736009 14 O -0.862673 1.369833 15 O -0.752367 1.586286 16 O -0.749561 1.504885 17 O -0.741182 1.507961 18 O -0.641570 1.710405 19 O -0.618470 1.581059 20 O -0.592237 1.505136 21 O -0.587799 1.480912 22 O -0.527941 1.019403 23 O -0.509546 1.090733 24 O -0.497701 1.537376 25 O -0.485261 1.473045 26 O -0.448348 1.147927 27 O -0.437963 1.530529 28 O -0.433314 1.390938 29 O -0.405296 1.380801 30 O -0.405044 1.341055 31 O -0.394953 1.177183 32 O -0.386049 1.201118 33 O -0.376009 1.489382 34 O -0.351925 1.595998 35 O -0.335969 2.232301 36 O -0.323677 1.652740 37 O -0.307107 1.458559 38 O -0.299961 1.564029 39 O -0.262196 2.081981 40 O -0.261261 1.597128 41 O -0.237735 1.751474 42 V 0.012001 1.420131 43 V 0.081308 0.928632 44 V 0.101525 1.057246 45 V 0.109084 0.991362 46 V 0.130885 1.874997 47 V 0.135916 1.155914 48 V 0.140622 1.546449 49 V 0.144994 1.066036 50 V 0.154699 1.194914 51 V 0.171914 1.351364 52 V 0.173280 1.563163 53 V 0.176102 1.276554 54 V 0.202035 1.723149 55 V 0.205304 1.205817 56 V 0.210667 1.601290 57 V 0.220242 1.666716 58 V 0.223652 1.690867 59 V 0.227627 1.186319 60 V 0.239906 1.564303 61 V 0.246743 1.897558 62 V 0.255221 1.660891 63 V 0.280589 1.671456 64 V 0.317096 2.495817 65 V 0.345307 1.893878 66 V 0.398420 2.188078 67 V 0.422390 2.115038 68 V 0.487671 1.683436 69 V 0.500291 1.874971 70 V 0.516241 1.797111 71 V 0.538632 1.935795 72 V 0.552038 2.649891 73 V 0.555047 2.022789 74 V 0.564200 2.301586 75 V 0.595792 2.315343 76 V 0.595977 2.435882 77 V 0.611270 2.342561 78 V 0.622505 2.207565 79 V 0.635244 2.521467 80 V 0.640668 2.283225 81 V 0.667165 2.358612 82 V 0.675206 2.460652 83 V 0.678649 2.701693 84 V 0.710876 2.371460 85 V 0.711421 2.257600 86 V 0.768237 2.206830 87 V 0.784682 2.153928 88 V 0.807885 2.693041 89 V 0.810953 2.249222 90 V 0.825026 2.395188 91 V 0.831578 2.609371 92 V 0.845348 2.784475 93 V 0.848274 2.792939 94 V 0.852546 2.492536 95 V 0.864612 2.688589 96 V 0.867537 2.607173 97 V 0.880279 2.586381 98 V 0.898999 2.533279 99 V 0.916035 2.689560 100 V 0.920731 2.403185 101 V 0.933707 2.518182 102 V 0.940890 2.862106 103 V 0.948589 2.797676 104 V 0.963654 2.540175 105 V 1.026820 2.599983 106 V 1.032057 2.802277 107 V 1.087934 2.312707 108 V 1.106551 2.872538 109 V 1.112241 3.112487 110 V 1.160048 2.386150 111 V 1.174791 2.557204 112 V 1.198246 2.562498 113 V 1.213516 2.288460 114 V 1.256044 2.482525 115 V 1.304691 2.609021 116 V 1.330205 2.550718 117 V 1.373055 2.938943 118 V 1.392207 2.868376 119 V 1.485238 2.626408 120 V 1.488909 2.678650 121 V 1.532443 2.725633 122 V 1.583313 2.743488 123 V 1.608995 2.758680 124 V 1.626637 2.900396 125 V 1.638738 2.834856 126 V 1.671436 2.897488 127 V 1.699201 2.985528 128 V 1.712287 3.009319 129 V 1.743285 2.988661 130 V 1.766138 3.038819 131 V 1.771460 3.106075 132 V 1.781176 3.047476 133 V 1.835456 3.347806 134 V 1.837235 3.057170 135 V 1.871272 3.326259 136 V 1.905989 3.274544 137 V 1.925466 3.387353 138 V 1.932741 3.290485 139 V 1.997072 3.524999 140 V 2.011353 3.877145 141 V 2.014799 3.693326 142 V 2.021783 3.390628 143 V 2.051475 3.637621 144 V 2.056796 3.502468 145 V 2.072630 3.515846 146 V 2.096435 3.527798 147 V 2.124974 3.542155 148 V 2.129598 3.629525 149 V 2.187377 3.452641 150 V 2.210558 3.741692 151 V 2.216164 3.874036 152 V 2.244082 3.805961 153 V 2.263052 3.674950 154 V 2.310618 3.759560 155 V 2.366546 3.767898 156 V 2.373209 3.814504 157 V 2.391227 3.785347 158 V 2.412334 3.733811 159 V 2.441145 4.009335 160 V 2.463029 3.895637 161 V 2.468380 3.929058 162 V 2.488339 3.944727 163 V 2.544564 3.988161 164 V 2.572866 4.036111 165 V 2.623856 4.313204 166 V 2.669987 4.162915 167 V 2.676457 4.200247 168 V 2.695471 4.183638 169 V 2.706654 4.236213 170 V 2.726969 4.238459 171 V 2.777134 4.474577 172 V 2.821744 4.340480 173 V 2.825682 4.374270 174 V 2.868957 4.647957 175 V 2.898675 4.626142 176 V 2.926770 4.663686 177 V 2.990723 4.591564 178 V 3.155955 5.126539 179 V 4.018667 10.853953 180 V 4.174555 10.154311 181 V 4.213954 10.609871 182 V 4.268068 10.215058 183 V 4.274132 10.388645 184 V 4.414556 10.638118 185 V 4.428030 10.558971 186 V 4.560059 10.554812 187 V 4.564672 10.637063 188 V 4.712798 11.132471 189 V 5.031562 12.107937 Total kinetic energy from orbitals= 4.960157342428D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.747 0.000 114.202 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 --- -9.1026 -1.7110 -0.0006 0.0005 0.0011 6.7555 Low frequencies --- 109.2937 159.5769 236.6385 Diagonal vibrational polarizability: 12.0968136 3.4685772 9.7960595 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 -- 109.2919 159.5749 236.6378 Red. masses -- 5.2672 2.3093 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0515 7.8246 4.4606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 2 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 5 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 6 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 7 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 8 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 9 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 10 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 11 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 12 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 13 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 14 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 15 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 16 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 17 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 18 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 19 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 20 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 21 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 23 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 4 5 6 A A A Frequencies -- 250.3960 349.9548 366.8591 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3645 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 2 6 0.00 0.01 0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 3 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 5 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 6 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 7 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 8 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 9 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 10 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 11 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 12 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 13 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 14 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 15 6 0.01 0.03 0.03 0.08 0.00 0.13 0.03 0.17 0.01 16 1 0.03 0.03 0.04 0.26 0.00 0.48 0.08 0.24 0.02 17 6 -0.01 0.03 -0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 18 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 19 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 0.08 20 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 21 6 0.00 -0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 23 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.2791 489.1132 584.4433 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9171 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 -0.04 -0.02 0.00 0.11 0.09 0.03 0.00 2 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 3 6 0.10 -0.04 0.10 0.17 0.02 0.00 -0.19 0.09 0.02 4 6 0.09 0.09 0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 5 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 6 1 0.18 0.07 0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 7 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 8 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 9 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 10 6 0.03 -0.16 0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 11 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 12 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 13 1 0.02 -0.04 -0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 14 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 0.09 0.10 0.12 15 6 0.14 -0.02 0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 16 1 0.26 0.01 0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 17 6 -0.14 -0.02 -0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 18 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 19 8 -0.08 0.09 0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 20 8 0.08 0.09 -0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 21 6 0.00 0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 22 1 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 23 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 621.1108 638.8545 717.0281 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3722 4.0469 37.2621 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 2 6 -0.02 -0.03 0.13 0.03 0.30 -0.01 0.02 0.03 0.02 3 6 0.02 -0.03 -0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 4 6 -0.05 -0.05 -0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 5 1 0.20 0.07 0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 6 1 -0.20 0.07 -0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 7 6 -0.01 0.11 0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 8 1 -0.07 0.09 0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 9 1 -0.07 0.04 0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 10 6 0.01 0.11 -0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 11 1 0.07 0.09 -0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 12 1 0.07 0.04 -0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 13 1 0.02 -0.03 0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 14 1 -0.02 -0.03 -0.05 0.10 0.29 -0.04 0.03 0.03 0.03 15 6 0.16 -0.06 0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 16 1 0.31 0.02 0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 17 6 -0.16 -0.06 -0.14 -0.14 0.01 0.07 0.04 0.00 0.12 18 1 -0.31 0.02 -0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 19 8 0.04 -0.02 -0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 20 8 -0.04 -0.02 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 21 6 0.00 0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 22 1 0.00 0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 23 1 0.00 0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 13 14 15 A A A Frequencies -- 744.0015 793.4587 797.3711 Red. masses -- 9.8957 5.1448 3.9113 Frc consts -- 3.2273 1.9084 1.4652 IR Inten -- 0.2186 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 2 6 0.04 0.04 0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 3 6 0.04 -0.04 0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 4 6 -0.12 -0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 5 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 -0.17 0.25 -0.13 6 1 -0.03 -0.05 -0.05 0.00 0.16 0.18 -0.17 -0.25 -0.13 7 6 0.00 0.01 0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 8 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 9 1 -0.01 0.02 0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 10 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 11 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 12 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 13 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 14 1 0.16 0.04 0.07 0.22 0.11 0.06 0.20 0.20 -0.04 15 6 0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 16 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 0.16 0.15 0.10 17 6 0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 18 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 19 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 20 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 21 6 0.18 0.00 -0.16 0.00 -0.04 0.00 -0.05 0.00 0.04 22 1 0.44 0.00 -0.23 0.00 0.03 0.00 -0.12 0.00 0.05 23 1 0.16 0.00 0.02 0.00 0.27 0.00 -0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7657 835.2468 870.3146 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4252 4.5307 7.1577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 2 6 0.02 -0.05 0.02 0.00 0.11 -0.03 -0.04 0.02 -0.10 3 6 0.02 0.05 0.02 0.00 0.11 0.03 -0.04 -0.02 -0.10 4 6 -0.02 0.00 -0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 5 1 0.01 0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 6 1 0.01 -0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 7 6 0.10 -0.05 -0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 8 1 -0.23 0.28 0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 9 1 -0.19 -0.34 -0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.05 10 6 0.10 0.05 -0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 11 1 -0.23 -0.28 0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 12 1 -0.19 0.34 -0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.05 13 1 0.00 0.05 0.07 0.03 0.11 0.13 -0.19 -0.02 -0.38 14 1 0.00 -0.05 0.07 -0.03 0.11 -0.13 -0.19 0.02 -0.38 15 6 -0.06 0.01 0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 16 1 -0.07 0.01 0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 17 6 -0.06 -0.01 0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 18 1 -0.07 -0.01 0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 19 8 0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 20 8 0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 23 1 0.00 0.00 0.01 0.00 -0.10 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4193 962.5327 964.1261 Red. masses -- 2.2593 2.4479 1.3996 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9598 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.12 0.02 -0.01 -0.01 0.02 0.01 0.02 2 6 -0.08 0.04 -0.02 0.13 -0.11 -0.05 -0.03 -0.01 0.01 3 6 0.08 0.04 0.02 0.13 0.11 -0.05 0.03 -0.01 -0.01 4 6 0.01 0.00 -0.12 0.02 0.01 -0.01 -0.02 0.01 -0.02 5 1 -0.07 0.18 0.19 0.02 0.02 0.01 0.04 0.05 0.03 6 1 0.07 0.18 -0.19 0.02 -0.02 0.01 -0.04 0.05 -0.03 7 6 -0.05 -0.01 -0.02 -0.01 0.08 0.01 -0.04 0.01 -0.02 8 1 0.04 0.00 -0.17 0.09 -0.07 -0.04 0.05 0.02 -0.15 9 1 0.03 -0.06 0.18 0.06 0.37 -0.10 0.03 0.01 0.12 10 6 0.05 -0.01 0.02 -0.01 -0.08 0.01 0.04 0.01 0.02 11 1 -0.04 0.00 0.17 0.09 0.07 -0.04 -0.05 0.02 0.15 12 1 -0.03 -0.06 -0.18 0.06 -0.37 -0.10 -0.03 0.01 -0.12 13 1 0.25 0.05 0.02 0.41 0.12 -0.24 0.10 0.00 -0.05 14 1 -0.25 0.05 -0.02 0.41 -0.12 -0.24 -0.10 0.00 0.05 15 6 -0.07 -0.02 0.08 -0.14 0.04 0.07 -0.09 0.00 -0.07 16 1 -0.35 -0.22 -0.19 -0.14 0.05 0.10 0.20 -0.08 0.62 17 6 0.07 -0.02 -0.08 -0.14 -0.04 0.07 0.09 0.00 0.07 18 1 0.35 -0.22 0.19 -0.14 -0.05 0.10 -0.20 -0.08 -0.62 19 8 -0.01 -0.07 0.00 -0.01 0.02 -0.01 -0.01 0.00 0.00 20 8 0.01 -0.07 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.00 21 6 0.00 0.15 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 0.07 0.00 -0.02 0.00 0.02 0.00 -0.02 0.00 23 1 0.00 0.26 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5902 999.4882 1025.1722 Red. masses -- 2.7318 4.8962 4.5444 Frc consts -- 1.5699 2.8818 2.8140 IR Inten -- 37.0447 16.5818 10.8213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 2 6 0.05 0.08 -0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 -0.05 0.08 0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 0.09 -0.05 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 5 1 -0.27 -0.01 0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 6 1 0.27 -0.01 -0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 7 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 8 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 9 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 10 6 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 11 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 12 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 13 1 -0.20 0.08 0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 14 1 0.20 0.08 -0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 15 6 0.06 -0.02 -0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 16 1 0.29 0.11 0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 17 6 -0.06 -0.02 0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 18 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 19 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 20 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 21 6 0.00 0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 23 1 0.00 0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8096 1052.1485 1066.6715 Red. masses -- 2.4747 2.1470 3.1894 Frc consts -- 1.5463 1.4003 2.1380 IR Inten -- 8.0642 1.0819 11.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 0.01 0.07 0.05 0.07 0.16 -0.05 -0.07 2 6 -0.08 -0.05 0.07 0.01 -0.05 -0.16 0.10 0.00 0.02 3 6 -0.08 0.05 0.07 -0.01 -0.05 0.16 -0.10 0.00 -0.02 4 6 0.05 -0.10 0.01 -0.07 0.05 -0.07 -0.16 -0.05 0.07 5 1 0.12 0.41 0.13 0.09 0.17 0.12 -0.02 -0.05 -0.06 6 1 0.12 -0.41 0.13 -0.09 0.17 -0.12 0.02 -0.05 0.06 7 6 0.01 0.18 -0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 8 1 -0.01 0.36 -0.14 0.01 -0.12 0.09 0.12 -0.06 -0.33 9 1 -0.03 0.15 -0.10 -0.02 -0.11 0.14 0.07 0.08 0.30 10 6 0.01 -0.18 -0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 11 1 -0.01 -0.36 -0.14 -0.01 -0.12 -0.09 -0.12 -0.06 0.33 12 1 -0.03 -0.15 -0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.30 13 1 -0.04 0.04 0.00 -0.02 -0.06 0.54 -0.35 -0.01 -0.01 14 1 -0.04 -0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 15 6 0.04 -0.01 -0.03 0.00 0.04 -0.03 0.04 0.02 0.02 16 1 -0.06 -0.20 0.06 0.10 0.18 -0.05 0.09 0.17 -0.10 17 6 0.04 0.01 -0.03 0.00 0.04 0.03 -0.04 0.02 -0.02 18 1 -0.06 0.20 0.06 -0.10 0.18 0.05 -0.09 0.17 0.10 19 8 -0.02 -0.02 0.01 0.00 0.01 -0.02 -0.11 -0.05 0.07 20 8 -0.02 0.02 0.01 0.00 0.01 0.02 0.11 -0.05 -0.07 21 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 22 1 -0.04 0.00 0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 23 1 0.02 0.00 -0.04 0.00 0.01 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 1092.5912 1117.5015 1138.1730 Red. masses -- 2.8445 2.7902 2.1707 Frc consts -- 2.0007 2.0529 1.6568 IR Inten -- 24.3555 12.6033 130.2685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 2 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 0.02 -0.01 -0.01 3 6 0.06 -0.03 0.16 0.09 -0.01 0.01 0.02 0.01 -0.01 4 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 5 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 6 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.02 -0.27 0.11 7 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 8 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 9 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 10 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 11 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.07 12 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 13 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 14 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 15 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 16 1 0.18 0.17 0.05 -0.03 -0.08 0.01 0.13 0.27 -0.08 17 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 -0.01 0.01 18 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 0.13 -0.27 -0.08 19 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.03 0.09 20 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.19 22 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 -0.21 23 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1155.0886 1169.3512 1191.2044 Red. masses -- 1.2974 1.0812 2.0011 Frc consts -- 1.0199 0.8711 1.6730 IR Inten -- 26.5277 8.3614 111.0181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.03 0.02 0.01 0.00 -0.05 0.05 0.03 2 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 -0.02 -0.01 -0.02 3 6 -0.01 0.02 -0.03 -0.01 0.02 -0.02 -0.02 0.01 -0.02 4 6 -0.02 -0.04 0.03 0.02 -0.01 0.00 -0.05 -0.05 0.03 5 1 0.04 0.23 0.11 -0.07 -0.23 -0.10 0.07 0.18 0.08 6 1 0.04 -0.23 0.11 -0.07 0.23 -0.10 0.07 -0.18 0.08 7 6 0.00 -0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 8 1 0.00 -0.05 0.04 0.01 0.34 -0.25 -0.01 -0.04 0.04 9 1 0.01 0.11 -0.08 -0.01 0.01 0.02 0.00 -0.04 0.04 10 6 0.00 0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.05 0.04 0.01 -0.34 -0.25 -0.01 0.04 0.04 12 1 0.01 -0.11 -0.08 -0.01 -0.01 0.02 0.00 0.04 0.04 13 1 -0.24 0.02 -0.02 0.15 0.02 0.32 0.00 0.01 -0.09 14 1 -0.24 -0.02 -0.02 0.15 -0.02 0.32 0.00 -0.01 -0.09 15 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 0.01 0.00 16 1 0.22 0.43 -0.14 0.16 0.30 -0.08 0.05 0.10 -0.04 17 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 18 1 0.22 -0.43 -0.14 0.16 -0.30 -0.08 0.05 -0.10 -0.04 19 8 0.02 0.01 -0.04 -0.01 -0.01 0.01 0.11 0.00 -0.02 20 8 0.02 -0.01 -0.04 -0.01 0.01 0.01 0.11 0.00 -0.02 21 6 0.02 0.00 0.09 -0.01 0.00 -0.03 -0.21 0.00 -0.04 22 1 -0.29 0.00 0.12 0.09 0.00 -0.04 0.49 0.00 -0.13 23 1 0.11 0.00 -0.26 -0.04 0.00 0.09 -0.36 0.00 0.62 34 35 36 A A A Frequencies -- 1208.3865 1219.2478 1268.6862 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3841 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 2 6 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 3 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 0.01 4 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 5 1 -0.06 -0.05 -0.02 -0.02 -0.07 -0.03 0.05 -0.15 -0.03 6 1 -0.06 0.05 -0.02 0.02 -0.07 0.03 -0.05 -0.15 0.03 7 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 8 1 0.01 -0.02 0.05 0.01 0.01 -0.01 -0.04 0.39 -0.10 9 1 0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 -0.40 0.13 10 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 11 1 0.01 0.02 0.05 -0.01 0.01 0.01 0.04 0.39 0.10 12 1 0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 -0.40 -0.13 13 1 -0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 -0.01 -0.06 14 1 -0.20 0.03 0.31 0.00 0.00 0.04 0.34 -0.01 0.06 15 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 16 1 -0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 17 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 18 1 -0.13 0.21 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 19 8 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 21 6 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 0.01 0.00 23 1 -0.03 0.00 0.05 0.00 0.71 0.00 0.00 -0.03 0.00 37 38 39 A A A Frequencies -- 1289.1732 1303.4489 1326.1216 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0143 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 2 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 3 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 4 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 5 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.09 6 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.09 7 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 8 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 9 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.23 -0.15 10 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 11 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 12 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.23 0.15 13 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 14 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 15 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 16 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 17 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 18 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 19 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 20 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 40 41 42 A A A Frequencies -- 1338.2116 1348.1796 1372.8897 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 2 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 3 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 4 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 5 1 -0.13 0.43 0.17 0.07 0.14 0.06 -0.06 0.34 0.19 6 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.19 7 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 8 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 9 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.20 10 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 11 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 12 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.20 13 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 0.47 -0.04 0.00 14 1 0.34 0.00 0.04 0.14 0.00 0.35 0.47 0.04 0.00 15 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 16 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 17 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 18 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 19 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 20 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 43 44 45 A A A Frequencies -- 1379.6280 1394.4731 1397.2941 Red. masses -- 1.2491 1.4869 1.3181 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2750 0.2830 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 2 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 3 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 4 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 5 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 6 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -0.14 0.09 7 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 8 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 9 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 10 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 11 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 12 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 13 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 14 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 15 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 16 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 17 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 18 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 19 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 20 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 23 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 46 47 48 A A A Frequencies -- 1410.5437 1458.0963 1523.1319 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2594 1.1217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.03 -0.05 0.02 0.01 0.00 0.00 0.00 2 6 -0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 3 6 0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 4 6 0.05 -0.04 0.03 0.05 0.02 -0.01 0.00 0.00 0.00 5 1 0.35 0.20 0.07 0.18 -0.08 -0.03 0.01 0.00 0.00 6 1 -0.35 0.20 -0.07 -0.18 -0.08 0.03 -0.01 0.00 0.00 7 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 8 1 0.01 0.16 -0.11 0.00 0.01 -0.01 0.32 -0.24 -0.28 9 1 0.01 0.16 -0.11 0.00 0.01 0.00 -0.29 -0.27 -0.32 10 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 11 1 -0.01 0.16 0.11 0.00 0.01 0.01 -0.32 -0.24 0.28 12 1 -0.01 0.16 0.11 0.00 0.01 0.00 0.29 -0.27 0.32 13 1 -0.05 0.05 0.01 0.05 0.00 0.00 0.00 0.01 0.01 14 1 0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 15 6 -0.08 -0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 16 1 0.20 0.42 -0.11 -0.01 -0.02 0.00 0.01 0.01 0.00 17 6 0.08 -0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.20 0.42 0.11 0.01 -0.02 0.00 -0.01 0.01 0.00 19 8 0.00 0.00 0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 0.01 0.00 23 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9173 1590.5930 1688.6068 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4806 4.9327 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 5 1 0.03 0.00 0.00 0.01 0.00 0.01 0.04 0.03 0.00 6 1 0.03 0.00 0.00 0.01 0.00 0.01 0.04 -0.03 0.00 7 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 8 1 0.32 -0.24 -0.27 -0.05 0.03 0.04 0.04 0.00 -0.05 9 1 -0.29 -0.26 -0.31 0.05 0.05 0.04 -0.04 -0.01 -0.06 10 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 0.01 0.01 11 1 0.32 0.24 -0.27 -0.05 -0.03 0.04 0.04 0.00 -0.05 12 1 -0.29 0.26 -0.31 0.05 -0.05 0.04 -0.04 0.01 -0.06 13 1 0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 14 1 0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 0.13 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 16 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 18 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 -0.11 0.00 0.02 -0.70 0.00 0.07 0.00 0.00 0.00 23 1 -0.02 0.00 0.11 -0.13 0.00 0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3988 3066.3937 3068.2425 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8244 16.5050 90.0659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 0.00 0.01 -0.01 0.00 -0.03 0.07 0.00 -0.04 0.10 6 1 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 0.04 0.10 7 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 -0.02 -0.01 -0.01 9 1 -0.01 0.00 0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.40 -0.17 0.26 -0.02 0.01 -0.01 12 1 -0.01 0.00 0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 14 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 23 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 55 56 57 A A A Frequencies -- 3073.4887 3076.0755 3087.0904 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1027 IR Inten -- 1.7477 33.7001 75.0393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 2 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 5 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 6 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 7 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 8 1 0.06 0.03 0.04 0.38 0.16 0.24 0.09 0.04 0.06 9 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 10 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 11 1 -0.06 0.03 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 12 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 13 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 14 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 58 59 60 A A A Frequencies -- 3095.8753 3099.6191 3100.3873 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2332 0.1986 5.4721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 5 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 0.29 6 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 7 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 8 1 0.05 0.02 0.03 0.37 0.17 0.25 -0.09 -0.04 -0.06 9 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 10 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 11 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 -0.09 0.04 -0.06 12 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 13 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 14 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 -0.01 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 0.00 0.00 0.00 0.00 0.06 0.00 0.01 61 62 63 A A A Frequencies -- 3119.0330 3183.2191 3205.5097 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4642 8.3750 31.6063 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 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 7 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 14 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 15 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.04 0.02 16 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 17 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 18 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 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: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.206491528.167411667.70401 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18098 1.08217 Zero-point vibrational energy 525833.7 (Joules/Mol) 125.67727 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.25 229.59 340.47 360.26 503.51 (Kelvin) 527.83 571.60 703.72 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.70 1571.99 1607.83 1637.58 1661.91 1682.43 1713.88 1738.60 1754.22 1825.35 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.33 2010.39 2029.46 2097.87 2191.44 2217.03 2288.51 2429.53 4291.00 4411.85 4414.51 4422.06 4425.78 4441.63 4454.27 4459.66 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848843D-77 -77.071173 -177.462933 Total V=0 0.112409D+16 15.050799 34.655746 Vib (Bot) 0.212721D-90 -90.672190 -208.780432 Vib (Bot) 1 0.187427D+01 0.272832 0.628219 Vib (Bot) 2 0.126707D+01 0.102799 0.236704 Vib (Bot) 3 0.829874D+00 -0.080988 -0.186482 Vib (Bot) 4 0.779306D+00 -0.108292 -0.249352 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640127 Vib (Bot) 6 0.497325D+00 -0.303359 -0.698511 Vib (Bot) 7 0.449534D+00 -0.347237 -0.799543 Vib (Bot) 8 0.339255D+00 -0.469473 -1.081002 Vib (Bot) 9 0.259569D+00 -0.585747 -1.348732 Vib (V=0) 0.281697D+02 1.449782 3.338247 Vib (V=0) 1 0.243982D+01 0.387357 0.891923 Vib (V=0) 2 0.186215D+01 0.270015 0.621733 Vib (V=0) 3 0.146886D+01 0.166980 0.384487 Vib (V=0) 4 0.142591D+01 0.154093 0.354813 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081066 0.186660 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043060 0.099148 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733438 13.201728 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053211 0.000088831 -0.000018828 2 6 0.000071521 -0.000033019 -0.000026944 3 6 0.000071522 0.000033021 -0.000026943 4 6 -0.000053221 -0.000088833 -0.000018822 5 1 -0.000019510 -0.000013418 0.000027656 6 1 -0.000019508 0.000013417 0.000027657 7 6 0.000002756 -0.000059598 0.000021868 8 1 -0.000010236 0.000010825 0.000020259 9 1 0.000042928 0.000008716 -0.000009749 10 6 0.000002757 0.000059597 0.000021867 11 1 -0.000010235 -0.000010825 0.000020259 12 1 0.000042926 -0.000008716 -0.000009749 13 1 -0.000000221 0.000013132 0.000003837 14 1 -0.000000221 -0.000013133 0.000003838 15 6 -0.000069607 -0.000046135 0.000038226 16 1 -0.000000678 -0.000008621 -0.000004477 17 6 -0.000069607 0.000046133 0.000038228 18 1 -0.000000678 0.000008623 -0.000004478 19 8 0.000072165 0.000089320 -0.000084514 20 8 0.000072170 -0.000089322 -0.000084521 21 6 -0.000225089 0.000000005 0.000206975 22 1 0.000059520 0.000000000 -0.000115519 23 1 0.000093758 -0.000000002 -0.000026127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225089 RMS 0.000057734 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109183 RMS 0.000024753 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00346 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11117 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26824 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 72.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054239 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R2 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R3 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R4 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R5 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R10 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R11 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R12 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R13 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R14 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R15 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R16 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R17 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R18 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R19 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R20 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R21 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R25 2.07300 -0.00009 0.00000 -0.00037 -0.00037 2.07262 A1 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A2 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A3 1.98784 0.00001 0.00000 0.00041 0.00041 1.98825 A4 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A5 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A6 1.86952 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A7 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A8 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A9 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A10 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A11 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A12 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A13 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A14 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A15 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A16 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A17 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A18 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A19 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A20 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A21 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A22 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A23 1.98784 0.00001 0.00000 0.00041 0.00041 1.98825 A24 1.86952 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A25 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A26 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A27 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A28 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A29 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A30 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A31 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A32 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A33 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A34 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A35 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A36 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A37 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A38 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A39 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A40 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A41 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A42 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A43 1.90431 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A44 1.90431 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A45 1.89054 0.00000 0.00000 -0.00026 -0.00026 1.89027 A46 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A47 1.90358 -0.00001 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 18:31:55 2017.