Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7472. 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 28-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\endo\2hrc 115_endoofb3.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 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=101,11=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; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.16718 1.50155 0. C -2.04428 0.86952 -1.37065 C -2.04399 3.4743 -1.37131 C -2.16643 2.84296 -0.00028 H -2.24509 0.86295 0.86523 H -2.24313 3.48212 0.86464 C -3.19576 1.39254 -2.27237 H -3.1724 0.93806 -3.28048 C -3.19587 2.95128 -2.27239 H -3.1734 3.40564 -3.28068 H -2.06067 4.58039 -1.32574 H -2.06168 -0.23653 -1.32483 C -0.72784 2.94486 -2.00707 H -0.6123 3.33652 -3.03143 H 0.13371 3.32794 -1.43205 C -0.72784 1.39829 -2.00625 H -0.61152 1.00566 -3.03011 H 0.13348 1.01595 -1.43024 O -4.49071 1.02011 -1.75375 O -4.49089 3.32379 -1.75329 C -5.09303 2.17154 -1.13348 H -6.15599 2.17263 -1.40967 H -4.87263 2.17178 -0.057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,4) 1.3414 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5532 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5545 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,9) 1.5532 estimate D2E/DX2 ! ! R9 R(3,11) 1.1072 estimate D2E/DX2 ! ! R10 R(3,13) 1.5546 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1061 estimate D2E/DX2 ! ! R13 R(7,9) 1.5587 estimate D2E/DX2 ! ! R14 R(7,19) 1.4438 estimate D2E/DX2 ! ! R15 R(9,10) 1.1062 estimate D2E/DX2 ! ! R16 R(9,20) 1.4441 estimate D2E/DX2 ! ! R17 R(13,14) 1.1027 estimate D2E/DX2 ! ! R18 R(13,15) 1.1044 estimate D2E/DX2 ! ! R19 R(13,16) 1.5466 estimate D2E/DX2 ! ! R20 R(16,17) 1.1027 estimate D2E/DX2 ! ! R21 R(16,18) 1.1045 estimate D2E/DX2 ! ! R22 R(19,21) 1.4399 estimate D2E/DX2 ! ! R23 R(20,21) 1.4403 estimate D2E/DX2 ! ! R24 R(21,22) 1.0983 estimate D2E/DX2 ! ! R25 R(21,23) 1.0988 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6537 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.0123 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.334 estimate D2E/DX2 ! ! A4 A(1,2,7) 108.9505 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.2239 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.2672 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4122 estimate D2E/DX2 ! ! A8 A(7,2,16) 106.0147 estimate D2E/DX2 ! ! A9 A(12,2,16) 111.7184 estimate D2E/DX2 ! ! A10 A(4,3,9) 108.9594 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.211 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.2606 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.434 estimate D2E/DX2 ! ! A14 A(9,3,13) 106.018 estimate D2E/DX2 ! ! A15 A(11,3,13) 111.7046 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6535 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.3419 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0046 estimate D2E/DX2 ! ! A19 A(2,7,8) 112.031 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6815 estimate D2E/DX2 ! ! A21 A(2,7,19) 111.6857 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.2606 estimate D2E/DX2 ! ! A23 A(8,7,19) 103.9067 estimate D2E/DX2 ! ! A24 A(9,7,19) 104.9451 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.675 estimate D2E/DX2 ! ! A26 A(3,9,10) 112.0518 estimate D2E/DX2 ! ! A27 A(3,9,20) 111.6953 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.2531 estimate D2E/DX2 ! ! A29 A(7,9,20) 104.9525 estimate D2E/DX2 ! ! A30 A(10,9,20) 103.8819 estimate D2E/DX2 ! ! A31 A(3,13,14) 110.3428 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.2325 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8979 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.1841 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.8339 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.279 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8995 estimate D2E/DX2 ! ! A38 A(2,16,17) 110.3556 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.2336 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.8279 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2704 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.1831 estimate D2E/DX2 ! ! A43 A(7,19,21) 108.8833 estimate D2E/DX2 ! ! A44 A(9,20,21) 108.8592 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2291 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2968 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7729 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.1944 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7282 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.1363 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -56.7028 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.294 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.6397 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 123.3119 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7207 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -122.3456 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0492 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.9528 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.9668 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0311 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -178.2733 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 53.7387 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -62.1735 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -54.5989 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 177.4132 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 61.5009 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 66.572 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -61.416 estimate D2E/DX2 ! ! D19 D(16,2,7,19) -177.3282 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7745 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -177.2968 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.3252 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 61.5227 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -60.9996 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -177.3776 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.1522 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3255 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -57.0525 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 56.6473 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -123.3508 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.2638 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7343 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.7 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 122.3019 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -53.7729 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 178.2383 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 62.1501 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -177.4516 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 54.5596 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -61.5286 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 61.38 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -66.6088 estimate D2E/DX2 ! ! D43 D(13,3,9,20) 177.3029 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 177.2612 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.3676 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7408 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 60.9554 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 177.3266 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -61.565 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3905 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 56.9807 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.0891 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0308 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 126.7871 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.091 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -126.7088 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0474 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 113.1694 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.1404 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -113.1033 estimate D2E/DX2 ! ! D61 D(19,7,9,20) 0.0186 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 103.7986 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -135.2488 estimate D2E/DX2 ! ! D64 D(9,7,19,21) -14.9703 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -103.8374 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 14.9331 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 135.1952 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0304 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 122.2729 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.4444 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -122.199 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0435 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.3262 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.5082 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.2493 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0334 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 24.5479 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 138.9482 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -94.0223 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -24.5291 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -138.9994 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 94.0706 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 -2.167183 1.501548 0.000000 2 6 0 -2.044284 0.869516 -1.370645 3 6 0 -2.043990 3.474303 -1.371310 4 6 0 -2.166427 2.842964 -0.000275 5 1 0 -2.245086 0.862948 0.865231 6 1 0 -2.243131 3.482118 0.864639 7 6 0 -3.195760 1.392541 -2.272371 8 1 0 -3.172399 0.938057 -3.280484 9 6 0 -3.195869 2.951283 -2.272394 10 1 0 -3.173403 3.405643 -3.280676 11 1 0 -2.060666 4.580393 -1.325743 12 1 0 -2.061685 -0.236531 -1.324834 13 6 0 -0.727840 2.944864 -2.007071 14 1 0 -0.612296 3.336522 -3.031429 15 1 0 0.133711 3.327938 -1.432049 16 6 0 -0.727845 1.398295 -2.006247 17 1 0 -0.611524 1.005665 -3.030111 18 1 0 0.133483 1.015953 -1.430239 19 8 0 -4.490712 1.020110 -1.753753 20 8 0 -4.490891 3.323794 -1.753292 21 6 0 -5.093031 2.171539 -1.133479 22 1 0 -6.155990 2.172629 -1.409673 23 1 0 -4.872630 2.171783 -0.057002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514344 0.000000 3 C 2.405708 2.604787 0.000000 4 C 1.341416 2.405687 1.514370 0.000000 5 H 1.078195 2.244884 3.444086 2.162349 0.000000 6 H 2.162412 3.444085 2.244813 1.078183 2.619171 7 C 2.496702 1.553242 2.544055 2.885424 3.320963 8 H 3.477004 2.219195 3.369094 3.924337 4.248824 9 C 2.885082 2.544220 1.553167 2.496800 3.887135 10 H 3.924397 3.369728 2.219452 3.477303 4.951325 11 H 3.353838 3.711185 1.107154 2.187855 4.319002 12 H 2.187975 1.107132 3.711167 3.353911 2.457412 13 C 2.860630 2.538726 1.554590 2.471264 3.858306 14 H 3.869672 3.300744 2.196526 3.441921 4.895767 15 H 3.268115 3.285007 2.183459 2.752419 4.124603 16 C 2.471312 1.554545 2.538738 2.860159 3.291505 17 H 3.442027 2.196626 3.301175 3.869534 4.226415 18 H 2.752172 2.183498 3.284562 3.266857 3.309106 19 O 2.950630 2.480818 3.486513 3.435081 3.453493 20 O 3.434273 3.486515 2.481106 2.950830 4.237460 21 C 3.208465 3.323608 3.324215 3.209357 3.717263 22 H 4.283469 4.313439 4.313278 4.283966 4.710162 23 H 2.787814 3.379512 3.380114 2.788770 3.076938 6 7 8 9 10 6 H 0.000000 7 C 3.887758 0.000000 8 H 4.951548 1.106071 0.000000 9 C 3.321215 1.558742 2.251638 0.000000 10 H 4.249105 2.251612 2.467586 1.106156 0.000000 11 H 2.457087 3.513822 4.280604 2.199735 2.537712 12 H 4.319151 2.199506 2.537304 3.513745 4.280966 13 C 3.291119 2.927579 3.409505 2.482258 2.795562 14 H 4.226129 3.321072 3.516929 2.720182 2.574135 15 H 3.308765 3.941736 4.478684 3.454584 3.789520 16 C 3.857512 2.482229 2.794878 2.928096 3.410919 17 H 4.895308 2.720683 2.573973 3.322409 3.519361 18 H 4.122709 3.454687 3.789239 3.941993 4.479981 19 O 4.238995 1.443804 2.018809 2.382233 3.123710 20 O 3.454136 2.382550 3.124496 1.444061 2.018756 21 C 3.719143 2.345965 3.133678 2.346135 3.133439 22 H 4.711446 3.180526 3.731745 3.180080 3.730523 23 H 3.079069 2.885649 3.847558 2.885673 3.847318 11 12 13 14 15 11 H 0.000000 12 H 4.816924 0.000000 13 C 2.217113 3.516513 0.000000 14 H 2.560148 4.216622 1.102749 0.000000 15 H 2.528880 4.187684 1.104385 1.764828 0.000000 16 C 3.516425 2.217230 1.546569 2.195694 2.189864 17 H 4.217056 2.560076 2.195594 2.330858 2.915841 18 H 4.186937 2.529543 2.189820 2.916340 2.311986 19 O 4.331735 2.768265 4.234153 4.694713 5.178306 20 O 2.769085 4.331343 3.790586 4.083784 4.635748 21 C 3.877471 3.876142 4.518416 5.003637 5.361458 22 H 4.751426 4.751272 5.515256 5.892137 6.394965 23 H 3.913853 3.912644 4.645396 5.324874 5.318919 16 17 18 19 20 16 C 0.000000 17 H 1.102718 0.000000 18 H 1.104471 1.764860 0.000000 19 O 3.790243 4.083797 4.635500 0.000000 20 O 4.234625 4.696113 5.178352 2.303684 0.000000 21 C 4.518238 5.004036 5.360960 1.439902 1.440289 22 H 5.515456 5.893108 6.394982 2.054225 2.053244 23 H 4.645114 5.325057 5.318166 2.085947 2.085726 21 22 23 21 C 0.000000 22 H 1.098256 0.000000 23 H 1.098808 1.864600 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 0.600717 -0.670348 1.469896 2 6 0 0.723616 -1.302380 0.099251 3 6 0 0.723910 1.302407 0.098586 4 6 0 0.601473 0.671068 1.469621 5 1 0 0.522814 -1.308948 2.335127 6 1 0 0.524769 1.310222 2.334535 7 6 0 -0.427860 -0.779355 -0.802475 8 1 0 -0.404499 -1.233839 -1.810588 9 6 0 -0.427969 0.779387 -0.802498 10 1 0 -0.405503 1.233747 -1.810780 11 1 0 0.707234 2.408497 0.144153 12 1 0 0.706215 -2.408427 0.145062 13 6 0 2.040060 0.772968 -0.537175 14 1 0 2.155604 1.164626 -1.561533 15 1 0 2.901611 1.156042 0.037847 16 6 0 2.040055 -0.773601 -0.536351 17 1 0 2.156376 -1.166231 -1.560215 18 1 0 2.901383 -1.155943 0.039657 19 8 0 -1.722812 -1.151786 -0.283857 20 8 0 -1.722991 1.151898 -0.283396 21 6 0 -2.325131 -0.000357 0.336417 22 1 0 -3.388090 0.000733 0.060223 23 1 0 -2.104730 -0.000113 1.412894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268653 1.1690105 1.0616643 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4064084145 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= 225 RedAO= T EigKep= 8.32D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.597593158 A.U. after 12 cycles NFock= 12 Conv=0.95D-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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14381 -19.14372 -10.27130 -10.24015 -10.23997 Alpha occ. eigenvalues -- -10.19493 -10.19490 -10.18968 -10.18949 -10.18458 Alpha occ. eigenvalues -- -10.18374 -1.06256 -0.97523 -0.86234 -0.74943 Alpha occ. eigenvalues -- -0.74910 -0.74099 -0.63554 -0.60856 -0.59271 Alpha occ. eigenvalues -- -0.59185 -0.52504 -0.49623 -0.49560 -0.47677 Alpha occ. eigenvalues -- -0.46052 -0.42973 -0.42413 -0.41192 -0.39933 Alpha occ. eigenvalues -- -0.38804 -0.37960 -0.37529 -0.34925 -0.34130 Alpha occ. eigenvalues -- -0.31717 -0.30617 -0.30418 -0.26374 -0.25411 Alpha occ. eigenvalues -- -0.23246 Alpha virt. eigenvalues -- 0.01356 0.07635 0.09008 0.11831 0.12004 Alpha virt. eigenvalues -- 0.13780 0.13842 0.14082 0.15900 0.15985 Alpha virt. eigenvalues -- 0.16370 0.18071 0.18332 0.19299 0.20192 Alpha virt. eigenvalues -- 0.20936 0.21901 0.22486 0.23179 0.23842 Alpha virt. eigenvalues -- 0.25268 0.28517 0.30437 0.34161 0.40664 Alpha virt. eigenvalues -- 0.40926 0.47671 0.50469 0.52290 0.52810 Alpha virt. eigenvalues -- 0.53395 0.55599 0.55973 0.57947 0.59500 Alpha virt. eigenvalues -- 0.60062 0.61222 0.63352 0.64046 0.65136 Alpha virt. eigenvalues -- 0.67685 0.68222 0.69711 0.72225 0.74119 Alpha virt. eigenvalues -- 0.78795 0.79192 0.80074 0.80829 0.82027 Alpha virt. eigenvalues -- 0.82823 0.83073 0.83761 0.84587 0.84615 Alpha virt. eigenvalues -- 0.86794 0.87898 0.88298 0.90117 0.91689 Alpha virt. eigenvalues -- 0.92950 0.93214 0.95620 0.97111 1.00579 Alpha virt. eigenvalues -- 1.04004 1.07715 1.09462 1.12349 1.14872 Alpha virt. eigenvalues -- 1.18274 1.20181 1.24040 1.26802 1.27041 Alpha virt. eigenvalues -- 1.37520 1.37589 1.42678 1.44244 1.46921 Alpha virt. eigenvalues -- 1.52460 1.53627 1.61530 1.61996 1.64042 Alpha virt. eigenvalues -- 1.64310 1.65075 1.68357 1.71257 1.71557 Alpha virt. eigenvalues -- 1.74687 1.75589 1.77993 1.78738 1.83146 Alpha virt. eigenvalues -- 1.85294 1.87460 1.89409 1.89654 1.91526 Alpha virt. eigenvalues -- 1.93827 1.94648 1.95989 1.96526 1.96656 Alpha virt. eigenvalues -- 2.00382 2.01577 2.03298 2.03496 2.03974 Alpha virt. eigenvalues -- 2.08590 2.10519 2.10610 2.15997 2.18529 Alpha virt. eigenvalues -- 2.20906 2.22603 2.23324 2.27455 2.28787 Alpha virt. eigenvalues -- 2.29860 2.34438 2.34784 2.35278 2.36706 Alpha virt. eigenvalues -- 2.40005 2.41672 2.43600 2.44909 2.46648 Alpha virt. eigenvalues -- 2.47412 2.47697 2.51416 2.54012 2.56631 Alpha virt. eigenvalues -- 2.57649 2.58457 2.61197 2.61665 2.63118 Alpha virt. eigenvalues -- 2.64315 2.64555 2.70243 2.71921 2.73636 Alpha virt. eigenvalues -- 2.74864 2.76211 2.76643 2.77045 2.80011 Alpha virt. eigenvalues -- 2.82604 2.83788 2.88013 2.90348 2.90648 Alpha virt. eigenvalues -- 2.92141 2.95424 3.00200 3.00757 3.09732 Alpha virt. eigenvalues -- 3.22306 3.23202 3.28326 3.29416 3.31525 Alpha virt. eigenvalues -- 3.34376 3.38457 3.40570 3.40735 3.40999 Alpha virt. eigenvalues -- 3.44912 3.53664 3.70189 4.04663 4.26558 Alpha virt. eigenvalues -- 4.32316 4.40263 4.45822 4.57900 4.63316 Alpha virt. eigenvalues -- 4.70337 4.77460 4.85372 5.17525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902090 0.357433 -0.045720 0.652400 0.380121 -0.045300 2 C 0.357433 5.045815 0.005026 -0.045749 -0.042625 0.004985 3 C -0.045720 0.005026 5.045986 0.357359 0.004986 -0.042626 4 C 0.652400 -0.045749 0.357359 4.902103 -0.045313 0.380115 5 H 0.380121 -0.042625 0.004986 -0.045313 0.621803 -0.006386 6 H -0.045300 0.004985 -0.042626 0.380115 -0.006386 0.621793 7 C -0.027826 0.338405 -0.048768 -0.027039 0.002063 0.000150 8 H 0.005446 -0.056106 0.002682 0.000721 -0.000176 0.000017 9 C -0.027030 -0.048793 0.338358 -0.027795 0.000151 0.002060 10 H 0.000720 0.002690 -0.056083 0.005446 0.000017 -0.000175 11 H 0.006187 0.000010 0.378970 -0.036002 -0.000133 -0.006592 12 H -0.035994 0.378962 0.000010 0.006186 -0.006588 -0.000133 13 C -0.030750 -0.044829 0.325154 -0.033990 -0.000014 0.002834 14 H 0.001075 0.001133 -0.034669 0.005172 0.000020 -0.000202 15 H 0.002136 0.001634 -0.025239 -0.005097 -0.000020 0.000664 16 C -0.033986 0.325254 -0.044860 -0.030740 0.002829 -0.000013 17 H 0.005170 -0.034640 0.001142 0.001076 -0.000201 0.000020 18 H -0.005093 -0.025258 0.001627 0.002143 0.000665 -0.000020 19 O 0.006040 -0.051165 0.000128 -0.001015 0.000224 -0.000029 20 O -0.001023 0.000120 -0.051144 0.006060 -0.000029 0.000225 21 C -0.000792 -0.000595 -0.000581 -0.000796 -0.000172 -0.000171 22 H 0.000416 -0.000375 -0.000375 0.000416 -0.000003 -0.000003 23 H 0.001943 0.002855 0.002854 0.001911 0.000450 0.000446 7 8 9 10 11 12 1 C -0.027826 0.005446 -0.027030 0.000720 0.006187 -0.035994 2 C 0.338405 -0.056106 -0.048793 0.002690 0.000010 0.378962 3 C -0.048768 0.002682 0.338358 -0.056083 0.378970 0.000010 4 C -0.027039 0.000721 -0.027795 0.005446 -0.036002 0.006186 5 H 0.002063 -0.000176 0.000151 0.000017 -0.000133 -0.006588 6 H 0.000150 0.000017 0.002060 -0.000175 -0.006592 -0.000133 7 C 4.854643 0.375960 0.323291 -0.032177 0.005132 -0.035322 8 H 0.375960 0.647276 -0.032157 -0.005647 -0.000151 -0.004349 9 C 0.323291 -0.032157 4.854589 0.375970 -0.035311 0.005133 10 H -0.032177 -0.005647 0.375970 0.647300 -0.004350 -0.000151 11 H 0.005132 -0.000151 -0.035311 -0.004350 0.637810 0.000001 12 H -0.035322 -0.004349 0.005133 -0.000151 0.000001 0.637778 13 C -0.014508 0.000387 -0.037334 -0.000605 -0.034382 0.005256 14 H 0.001435 -0.000349 -0.005481 0.005166 -0.002158 -0.000153 15 H 0.000238 0.000021 0.003783 -0.000212 -0.002904 -0.000136 16 C -0.037360 -0.000600 -0.014489 0.000385 0.005257 -0.034371 17 H -0.005482 0.005165 0.001432 -0.000347 -0.000152 -0.002162 18 H 0.003786 -0.000212 0.000238 0.000021 -0.000136 -0.002896 19 O 0.231492 -0.042219 -0.034913 0.002217 -0.000061 0.000412 20 O -0.034866 0.002216 0.231471 -0.042246 0.000407 -0.000061 21 C -0.052727 0.006113 -0.052699 0.006114 -0.000347 -0.000347 22 H 0.003373 0.000122 0.003376 0.000121 -0.000002 -0.000002 23 H 0.000573 -0.000472 0.000573 -0.000471 0.000111 0.000111 13 14 15 16 17 18 1 C -0.030750 0.001075 0.002136 -0.033986 0.005170 -0.005093 2 C -0.044829 0.001133 0.001634 0.325254 -0.034640 -0.025258 3 C 0.325154 -0.034669 -0.025239 -0.044860 0.001142 0.001627 4 C -0.033990 0.005172 -0.005097 -0.030740 0.001076 0.002143 5 H -0.000014 0.000020 -0.000020 0.002829 -0.000201 0.000665 6 H 0.002834 -0.000202 0.000664 -0.000013 0.000020 -0.000020 7 C -0.014508 0.001435 0.000238 -0.037360 -0.005482 0.003786 8 H 0.000387 -0.000349 0.000021 -0.000600 0.005165 -0.000212 9 C -0.037334 -0.005481 0.003783 -0.014489 0.001432 0.000238 10 H -0.000605 0.005166 -0.000212 0.000385 -0.000347 0.000021 11 H -0.034382 -0.002158 -0.002904 0.005257 -0.000152 -0.000136 12 H 0.005256 -0.000153 -0.000136 -0.034371 -0.002162 -0.002896 13 C 5.010535 0.368999 0.373744 0.352970 -0.033166 -0.031917 14 H 0.368999 0.643550 -0.038061 -0.033158 -0.010527 0.004699 15 H 0.373744 -0.038061 0.627426 -0.031909 0.004696 -0.012639 16 C 0.352970 -0.033158 -0.031909 5.010413 0.369003 0.373729 17 H -0.033166 -0.010527 0.004696 0.369003 0.643516 -0.038057 18 H -0.031917 0.004699 -0.012639 0.373729 -0.038057 0.627461 19 O 0.000231 0.000001 0.000001 0.002939 0.000059 -0.000068 20 O 0.002937 0.000060 -0.000068 0.000231 0.000001 0.000001 21 C -0.000046 -0.000005 0.000002 -0.000045 -0.000005 0.000002 22 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 23 H -0.000111 -0.000004 0.000002 -0.000111 -0.000004 0.000002 19 20 21 22 23 1 C 0.006040 -0.001023 -0.000792 0.000416 0.001943 2 C -0.051165 0.000120 -0.000595 -0.000375 0.002855 3 C 0.000128 -0.051144 -0.000581 -0.000375 0.002854 4 C -0.001015 0.006060 -0.000796 0.000416 0.001911 5 H 0.000224 -0.000029 -0.000172 -0.000003 0.000450 6 H -0.000029 0.000225 -0.000171 -0.000003 0.000446 7 C 0.231492 -0.034866 -0.052727 0.003373 0.000573 8 H -0.042219 0.002216 0.006113 0.000122 -0.000472 9 C -0.034913 0.231471 -0.052699 0.003376 0.000573 10 H 0.002217 -0.042246 0.006114 0.000121 -0.000471 11 H -0.000061 0.000407 -0.000347 -0.000002 0.000111 12 H 0.000412 -0.000061 -0.000347 -0.000002 0.000111 13 C 0.000231 0.002937 -0.000046 0.000013 -0.000111 14 H 0.000001 0.000060 -0.000005 0.000000 -0.000004 15 H 0.000001 -0.000068 0.000002 0.000000 0.000002 16 C 0.002939 0.000231 -0.000045 0.000013 -0.000111 17 H 0.000059 0.000001 -0.000005 0.000000 -0.000004 18 H -0.000068 0.000001 0.000002 0.000000 0.000002 19 O 8.297762 -0.048822 0.253235 -0.033015 -0.049058 20 O -0.048822 8.298349 0.252917 -0.033066 -0.049060 21 C 0.253235 0.252917 4.546055 0.373393 0.364197 22 H -0.033015 -0.033066 0.373393 0.641299 -0.059732 23 H -0.049058 -0.049060 0.364197 -0.059732 0.687680 Mulliken charges: 1 1 C -0.067664 2 C -0.114187 3 C -0.114220 4 C -0.067572 5 H 0.088329 6 H 0.088339 7 C 0.175535 8 H 0.096311 9 C 0.175579 10 H 0.096297 11 H 0.088797 12 H 0.088816 13 C -0.181409 14 H 0.093454 15 H 0.101935 16 C -0.181381 17 H 0.093462 18 H 0.101924 19 O -0.534379 20 O -0.534609 21 C 0.307300 22 H 0.104031 23 H 0.095313 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020665 2 C -0.025372 3 C -0.025423 4 C 0.020767 7 C 0.271847 9 C 0.271876 13 C 0.013980 16 C 0.014004 19 O -0.534379 20 O -0.534609 21 C 0.506644 Electronic spatial extent (au): = 1341.5166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7124 Y= -0.0012 Z= 0.1900 Tot= 1.7229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1049 YY= -66.7319 ZZ= -62.0416 XY= 0.0036 XZ= -2.0887 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1454 YY= -1.7725 ZZ= 2.9179 XY= 0.0036 XZ= -2.0887 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.6837 YYY= -0.0009 ZZZ= -2.0303 XYY= 6.9784 XXY= 0.0036 XXZ= 3.5148 XZZ= -5.4450 YZZ= -0.0005 YYZ= 1.8121 XYZ= 0.0073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.4292 YYYY= -450.3780 ZZZZ= -350.7933 XXXY= -0.0046 XXXZ= -5.5988 YYYX= 0.0173 YYYZ= 0.0093 ZZZX= 2.1729 ZZZY= 0.0062 XXYY= -251.5598 XXZZ= -221.5386 YYZZ= -128.1066 XXYZ= 0.0037 YYXZ= 1.1961 ZZXY= 0.0028 N-N= 6.734064084145D+02 E-N=-2.512076997501D+03 KE= 4.958225675187D+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 -0.000528057 0.002854707 -0.006391073 2 6 0.001183283 -0.001782747 -0.004331336 3 6 0.001292177 0.001825727 -0.004281965 4 6 -0.000615771 -0.002856932 -0.006437150 5 1 -0.000447219 0.000524442 0.006884437 6 1 -0.000489549 -0.000527851 0.006894846 7 6 -0.013351320 -0.006320746 0.003537269 8 1 0.006794243 0.005607940 0.005040873 9 6 -0.013450981 0.006408037 0.003485663 10 1 0.006854359 -0.005619972 0.005087105 11 1 -0.000208552 -0.009151598 -0.001328319 12 1 -0.000176870 0.009140170 -0.001309304 13 6 0.008964302 0.008529412 -0.000897312 14 1 -0.001654920 -0.001047190 0.003419812 15 1 -0.005429662 -0.001464539 -0.003373879 16 6 0.009041921 -0.008522827 -0.000837659 17 1 -0.001670138 0.001032058 0.003406815 18 1 -0.005471323 0.001466137 -0.003403634 19 8 -0.002128301 0.011679801 0.005538753 20 8 -0.001899422 -0.011850744 0.005522531 21 6 0.019740993 0.000254188 -0.023501518 22 1 0.001263078 -0.000124921 0.008380642 23 1 -0.007612271 -0.000052554 -0.001105600 ------------------------------------------------------------------- Cartesian Forces: Max 0.023501518 RMS 0.006517533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013655767 RMS 0.002957990 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 --- 0.00364 0.00622 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07312 Eigenvalues --- 0.07634 0.07756 0.07843 0.07857 0.08370 Eigenvalues --- 0.08523 0.08781 0.09458 0.10158 0.10224 Eigenvalues --- 0.11370 0.11852 0.12319 0.16000 0.16000 Eigenvalues --- 0.16727 0.18434 0.20525 0.23536 0.24180 Eigenvalues --- 0.25525 0.25749 0.27103 0.27421 0.28074 Eigenvalues --- 0.30087 0.32903 0.32906 0.33010 0.33020 Eigenvalues --- 0.33192 0.33202 0.33380 0.33383 0.33814 Eigenvalues --- 0.33876 0.35839 0.36029 0.36213 0.36215 Eigenvalues --- 0.38986 0.39106 0.50948 RFO step: Lambda=-7.65983446D-03 EMin= 3.63974331D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03113608 RMS(Int)= 0.00078659 Iteration 2 RMS(Cart)= 0.00074478 RMS(Int)= 0.00032094 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00032094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86169 -0.00015 0.00000 -0.00191 -0.00205 2.85965 R2 2.53491 -0.00499 0.00000 -0.01053 -0.01086 2.52405 R3 2.03749 0.00525 0.00000 0.01419 0.01419 2.05168 R4 2.93520 -0.00286 0.00000 -0.01023 -0.01010 2.92510 R5 2.09218 -0.00918 0.00000 -0.02727 -0.02727 2.06491 R6 2.93766 0.00080 0.00000 0.00420 0.00419 2.94186 R7 2.86174 -0.00016 0.00000 -0.00192 -0.00206 2.85969 R8 2.93506 -0.00288 0.00000 -0.01026 -0.01015 2.92491 R9 2.09222 -0.00919 0.00000 -0.02731 -0.02731 2.06491 R10 2.93775 0.00079 0.00000 0.00422 0.00421 2.94196 R11 2.03747 0.00525 0.00000 0.01420 0.01420 2.05167 R12 2.09017 -0.00676 0.00000 -0.01999 -0.01999 2.07018 R13 2.94560 -0.00418 0.00000 -0.01635 -0.01619 2.92941 R14 2.72839 -0.00572 0.00000 -0.01456 -0.01461 2.71378 R15 2.09033 -0.00681 0.00000 -0.02015 -0.02015 2.07018 R16 2.72888 -0.00586 0.00000 -0.01491 -0.01496 2.71392 R17 2.08389 -0.00372 0.00000 -0.01090 -0.01090 2.07299 R18 2.08699 -0.00650 0.00000 -0.01914 -0.01914 2.06785 R19 2.92259 0.00265 0.00000 0.01314 0.01312 2.93571 R20 2.08383 -0.00371 0.00000 -0.01085 -0.01085 2.07298 R21 2.08715 -0.00655 0.00000 -0.01929 -0.01929 2.06786 R22 2.72102 -0.01364 0.00000 -0.03320 -0.03305 2.68797 R23 2.72175 -0.01366 0.00000 -0.03327 -0.03311 2.68864 R24 2.07540 -0.00333 0.00000 -0.00961 -0.00961 2.06579 R25 2.07645 -0.00261 0.00000 -0.00755 -0.00755 2.06890 A1 2.00108 -0.00009 0.00000 -0.00601 -0.00597 1.99511 A2 2.07716 0.00464 0.00000 0.03039 0.03037 2.10753 A3 2.20494 -0.00455 0.00000 -0.02439 -0.02440 2.18054 A4 1.90155 -0.00122 0.00000 0.00066 0.00072 1.90227 A5 1.95868 0.00058 0.00000 0.00272 0.00262 1.96129 A6 1.87217 0.00144 0.00000 0.01396 0.01396 1.88613 A7 1.92706 -0.00052 0.00000 -0.01236 -0.01243 1.91462 A8 1.85031 0.00151 0.00000 0.00721 0.00710 1.85741 A9 1.94985 -0.00171 0.00000 -0.01109 -0.01106 1.93880 A10 1.90170 -0.00124 0.00000 0.00039 0.00045 1.90215 A11 1.95845 0.00059 0.00000 0.00287 0.00277 1.96122 A12 1.87205 0.00146 0.00000 0.01422 0.01423 1.88628 A13 1.92744 -0.00053 0.00000 -0.01260 -0.01267 1.91477 A14 1.85036 0.00150 0.00000 0.00711 0.00699 1.85736 A15 1.94961 -0.00170 0.00000 -0.01090 -0.01088 1.93874 A16 2.00108 -0.00008 0.00000 -0.00598 -0.00595 1.99513 A17 2.20508 -0.00457 0.00000 -0.02448 -0.02450 2.18058 A18 2.07702 0.00465 0.00000 0.03047 0.03045 2.10747 A19 1.95531 -0.00288 0.00000 -0.03974 -0.04123 1.91408 A20 1.91430 0.00008 0.00000 -0.00370 -0.00381 1.91050 A21 1.94928 0.00282 0.00000 0.03583 0.03573 1.98502 A22 1.99422 -0.00029 0.00000 -0.03029 -0.03163 1.96259 A23 1.81351 0.00203 0.00000 0.04297 0.04377 1.85729 A24 1.83164 -0.00138 0.00000 0.00261 0.00238 1.83402 A25 1.91419 0.00012 0.00000 -0.00356 -0.00367 1.91052 A26 1.95567 -0.00292 0.00000 -0.03996 -0.04145 1.91422 A27 1.94945 0.00281 0.00000 0.03564 0.03555 1.98500 A28 1.99409 -0.00028 0.00000 -0.03017 -0.03151 1.96259 A29 1.83177 -0.00142 0.00000 0.00234 0.00211 1.83388 A30 1.81308 0.00207 0.00000 0.04339 0.04418 1.85726 A31 1.92585 -0.00033 0.00000 -0.01012 -0.01016 1.91568 A32 1.90647 0.00023 0.00000 0.00193 0.00198 1.90845 A33 1.91808 -0.00159 0.00000 -0.01072 -0.01074 1.90734 A34 1.85326 -0.00007 0.00000 0.00481 0.00477 1.85803 A35 1.93442 0.00066 0.00000 0.00197 0.00186 1.93628 A36 1.92473 0.00118 0.00000 0.01279 0.01273 1.93746 A37 1.91811 -0.00158 0.00000 -0.01075 -0.01077 1.90734 A38 1.92607 -0.00035 0.00000 -0.01021 -0.01025 1.91582 A39 1.90649 0.00022 0.00000 0.00183 0.00188 1.90837 A40 1.93431 0.00067 0.00000 0.00212 0.00201 1.93632 A41 1.92458 0.00118 0.00000 0.01285 0.01279 1.93738 A42 1.85325 -0.00007 0.00000 0.00482 0.00479 1.85803 A43 1.90037 -0.00076 0.00000 -0.01073 -0.01050 1.88987 A44 1.89995 -0.00067 0.00000 -0.01039 -0.01016 1.88979 A45 1.85405 0.00445 0.00000 0.02587 0.02555 1.87960 A46 1.87268 0.00108 0.00000 0.01758 0.01687 1.88955 A47 1.91590 0.00079 0.00000 0.00800 0.00774 1.92364 A48 1.87090 0.00129 0.00000 0.01933 0.01864 1.88953 A49 1.91512 0.00087 0.00000 0.00880 0.00855 1.92367 A50 2.02696 -0.00745 0.00000 -0.07125 -0.07122 1.95574 D1 -0.98965 -0.00087 0.00000 -0.00805 -0.00807 -0.99772 D2 -3.12927 0.00026 0.00000 0.00538 0.00546 -3.12381 D3 1.00600 0.00103 0.00000 0.00793 0.00798 1.01398 D4 2.15220 -0.00091 0.00000 -0.00578 -0.00581 2.14639 D5 0.01258 0.00022 0.00000 0.00765 0.00772 0.02030 D6 -2.13533 0.00099 0.00000 0.01019 0.01024 -2.12510 D7 0.00086 -0.00003 0.00000 -0.00090 -0.00090 -0.00004 D8 -3.14077 -0.00005 0.00000 0.00222 0.00212 -3.13865 D9 -3.14101 0.00001 0.00000 -0.00335 -0.00326 3.13892 D10 0.00054 -0.00001 0.00000 -0.00023 -0.00023 0.00031 D11 -3.11146 -0.00164 0.00000 -0.06386 -0.06320 3.10853 D12 0.93792 0.00090 0.00000 0.00982 0.00977 0.94769 D13 -1.08513 0.00088 0.00000 -0.01228 -0.01240 -1.09754 D14 -0.95293 -0.00207 0.00000 -0.06817 -0.06758 -1.02051 D15 3.09644 0.00046 0.00000 0.00551 0.00539 3.10183 D16 1.07339 0.00045 0.00000 -0.01659 -0.01679 1.05661 D17 1.16190 -0.00351 0.00000 -0.08407 -0.08352 1.07838 D18 -1.07191 -0.00097 0.00000 -0.01040 -0.01055 -1.08246 D19 -3.09496 -0.00098 0.00000 -0.03250 -0.03273 -3.12769 D20 -0.95599 -0.00016 0.00000 -0.00493 -0.00498 -0.96098 D21 -3.09441 0.00030 0.00000 0.00642 0.00624 -3.08817 D22 1.15759 0.00045 0.00000 0.00536 0.00523 1.16282 D23 1.07377 -0.00014 0.00000 0.00596 0.00619 1.07997 D24 -1.06464 0.00031 0.00000 0.01731 0.01741 -1.04723 D25 -3.09582 0.00047 0.00000 0.01625 0.01640 -3.07942 D26 -3.10934 -0.00079 0.00000 -0.01080 -0.01067 -3.12001 D27 1.03543 -0.00033 0.00000 0.00055 0.00055 1.03597 D28 -0.99575 -0.00018 0.00000 -0.00051 -0.00046 -0.99622 D29 0.98868 0.00090 0.00000 0.00920 0.00922 0.99791 D30 -2.15288 0.00092 0.00000 0.00632 0.00635 -2.14653 D31 3.12874 -0.00025 0.00000 -0.00461 -0.00469 3.12405 D32 -0.01282 -0.00023 0.00000 -0.00749 -0.00757 -0.02039 D33 -1.00705 -0.00100 0.00000 -0.00665 -0.00670 -1.01376 D34 2.13457 -0.00097 0.00000 -0.00953 -0.00958 2.12499 D35 -0.93851 -0.00089 0.00000 -0.00962 -0.00957 -0.94808 D36 3.11085 0.00163 0.00000 0.06397 0.06331 -3.10903 D37 1.08472 -0.00090 0.00000 0.01212 0.01225 1.09697 D38 -3.09711 -0.00044 0.00000 -0.00516 -0.00504 -3.10215 D39 0.95225 0.00208 0.00000 0.06842 0.06784 1.02008 D40 -1.07388 -0.00046 0.00000 0.01658 0.01677 -1.05710 D41 1.07128 0.00098 0.00000 0.01073 0.01088 1.08216 D42 -1.16254 0.00351 0.00000 0.08431 0.08375 -1.07879 D43 3.09452 0.00097 0.00000 0.03246 0.03269 3.12721 D44 3.09379 -0.00032 0.00000 -0.00653 -0.00635 3.08744 D45 -1.15833 -0.00046 0.00000 -0.00537 -0.00524 -1.16358 D46 0.95541 0.00014 0.00000 0.00492 0.00497 0.96038 D47 1.06387 -0.00031 0.00000 -0.01719 -0.01729 1.04658 D48 3.09493 -0.00046 0.00000 -0.01603 -0.01618 3.07875 D49 -1.07451 0.00015 0.00000 -0.00574 -0.00597 -1.08048 D50 -1.03656 0.00034 0.00000 -0.00017 -0.00017 -1.03673 D51 0.99450 0.00020 0.00000 0.00098 0.00093 0.99543 D52 3.10824 0.00080 0.00000 0.01128 0.01115 3.11939 D53 0.00054 -0.00001 0.00000 -0.00028 -0.00028 0.00026 D54 2.21285 -0.00406 0.00000 -0.08070 -0.08034 2.13251 D55 -2.09598 -0.00258 0.00000 -0.04186 -0.04173 -2.13771 D56 -2.21149 0.00404 0.00000 0.08005 0.07969 -2.13180 D57 0.00083 -0.00001 0.00000 -0.00037 -0.00037 0.00046 D58 1.97518 0.00147 0.00000 0.03847 0.03824 2.01342 D59 2.09685 0.00257 0.00000 0.04160 0.04147 2.13832 D60 -1.97403 -0.00148 0.00000 -0.03882 -0.03859 -2.01261 D61 0.00032 0.00000 0.00000 0.00002 0.00002 0.00035 D62 1.81163 0.00149 0.00000 0.03010 0.03021 1.84183 D63 -2.36054 0.00077 0.00000 0.02767 0.02844 -2.33210 D64 -0.26128 0.00076 0.00000 0.01422 0.01397 -0.24731 D65 -1.81230 -0.00151 0.00000 -0.03000 -0.03010 -1.84240 D66 0.26063 -0.00075 0.00000 -0.01421 -0.01396 0.24667 D67 2.35960 -0.00076 0.00000 -0.02746 -0.02823 2.33137 D68 0.00053 0.00000 0.00000 -0.00017 -0.00016 0.00037 D69 2.13407 -0.00106 0.00000 -0.01892 -0.01891 2.11516 D70 -2.10215 -0.00001 0.00000 -0.00373 -0.00367 -2.10582 D71 -2.13278 0.00106 0.00000 0.01855 0.01854 -2.11424 D72 0.00076 -0.00001 0.00000 -0.00020 -0.00020 0.00056 D73 2.04773 0.00105 0.00000 0.01499 0.01504 2.06276 D74 2.10326 0.00002 0.00000 0.00350 0.00344 2.10671 D75 -2.04639 -0.00105 0.00000 -0.01525 -0.01530 -2.06168 D76 0.00058 0.00000 0.00000 -0.00006 -0.00006 0.00052 D77 0.42844 0.00022 0.00000 -0.01678 -0.01664 0.41180 D78 2.42510 0.00431 0.00000 0.02570 0.02611 2.45121 D79 -1.64100 -0.00375 0.00000 -0.04613 -0.04627 -1.68727 D80 -0.42811 -0.00025 0.00000 0.01669 0.01655 -0.41156 D81 -2.42600 -0.00418 0.00000 -0.02454 -0.02498 -2.45098 D82 1.64184 0.00367 0.00000 0.04550 0.04566 1.68750 Item Value Threshold Converged? Maximum Force 0.013656 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.170592 0.001800 NO RMS Displacement 0.031193 0.001200 NO Predicted change in Energy=-4.173351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147092 1.504470 0.014831 2 6 0 -2.038940 0.881115 -1.359829 3 6 0 -2.038544 3.462825 -1.360466 4 6 0 -2.146915 2.840138 0.014501 5 1 0 -2.214689 0.882962 0.902472 6 1 0 -2.214071 3.462134 0.901831 7 6 0 -3.203204 1.396901 -2.239848 8 1 0 -3.116349 0.978477 -3.248549 9 6 0 -3.203052 2.947077 -2.240012 10 1 0 -3.116576 3.365268 -3.248844 11 1 0 -2.058969 4.554770 -1.325261 12 1 0 -2.059891 -0.210804 -1.324208 13 6 0 -0.726383 2.948322 -2.021683 14 1 0 -0.647637 3.339924 -3.043355 15 1 0 0.134574 3.340796 -1.472031 16 6 0 -0.726505 1.394809 -2.020997 17 1 0 -0.647253 1.002249 -3.042254 18 1 0 0.134137 1.002773 -1.470525 19 8 0 -4.502742 1.023423 -1.756093 20 8 0 -4.502463 3.320732 -1.755840 21 6 0 -5.110372 2.171869 -1.177202 22 1 0 -6.169602 2.171987 -1.447480 23 1 0 -4.962903 2.171656 -0.092365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513261 0.000000 3 C 2.395491 2.581710 0.000000 4 C 1.335667 2.395457 1.513280 0.000000 5 H 1.085702 2.269118 3.436220 2.150261 0.000000 6 H 2.150279 3.436195 2.269096 1.085699 2.579172 7 C 2.492092 1.547895 2.529385 2.877633 3.333987 8 H 3.444674 2.176592 3.301288 3.879830 4.248893 9 C 2.877583 2.529442 1.547797 2.491925 3.887498 10 H 3.879954 3.301619 2.176613 3.444623 4.920231 11 H 3.332857 3.673872 1.092703 2.177765 4.297582 12 H 2.177796 1.092701 3.673869 3.332861 2.485636 13 C 2.872370 2.536572 1.556819 2.485087 3.877041 14 H 3.869077 3.288727 2.186742 3.442108 4.905289 15 H 3.284638 3.284324 2.179398 2.768687 4.147077 16 C 2.484892 1.556763 2.536619 2.872245 3.320143 17 H 3.442022 2.186783 3.289154 3.869183 4.246404 18 H 2.768030 2.179293 3.283977 3.283962 3.341025 19 O 2.986079 2.499520 3.489910 3.461990 3.510397 20 O 3.461481 3.489628 2.499482 2.985579 4.271212 21 C 3.263034 3.336629 3.337107 3.263253 3.790951 22 H 4.331803 4.328556 4.328912 4.331954 4.777573 23 H 2.895759 3.438244 3.439051 2.896218 3.194232 6 7 8 9 10 6 H 0.000000 7 C 3.887637 0.000000 8 H 4.920194 1.095490 0.000000 9 C 3.333848 1.550177 2.213606 0.000000 10 H 4.248765 2.213605 2.386791 1.095492 0.000000 11 H 2.485527 3.481075 4.196064 2.174941 2.496722 12 H 4.297614 2.174920 2.496715 3.481053 4.196320 13 C 3.320263 2.930725 3.331279 2.486274 2.718969 14 H 4.246544 3.309364 3.422437 2.707366 2.477605 15 H 3.341567 3.938151 4.393753 3.447398 3.705083 16 C 3.876803 2.486351 2.718745 2.931005 3.332080 17 H 4.905279 2.707858 2.477813 3.310296 3.424047 18 H 4.146155 3.447469 3.705080 3.938180 4.394421 19 O 4.271988 1.436073 2.037532 2.371459 3.103868 20 O 3.509978 2.371385 3.104135 1.436144 2.037579 21 C 3.791533 2.316697 3.113004 2.316977 3.113057 22 H 4.778072 3.166721 3.740410 3.166906 3.740293 23 H 3.195284 2.882442 3.846419 2.882836 3.846686 11 12 13 14 15 11 H 0.000000 12 H 4.765574 0.000000 13 C 2.200333 3.499255 0.000000 14 H 2.533684 4.190179 1.096981 0.000000 15 H 2.511355 4.177486 1.094258 1.755253 0.000000 16 C 3.499266 2.200324 1.553513 2.198843 2.197654 17 H 4.190634 2.533521 2.198869 2.337675 2.923296 18 H 4.177020 2.511561 2.197596 2.923566 2.338024 19 O 4.316022 2.770806 4.246959 4.678147 5.191879 20 O 2.771084 4.315578 3.803701 4.064203 4.645757 21 C 3.874428 3.873523 4.531599 4.976232 5.381707 22 H 4.752883 4.752116 5.528203 5.865406 6.411657 23 H 3.953744 3.952345 4.719489 5.356745 5.408756 16 17 18 19 20 16 C 0.000000 17 H 1.096974 0.000000 18 H 1.094265 1.755251 0.000000 19 O 3.803692 4.064414 4.645711 0.000000 20 O 4.247040 4.678982 5.191570 2.297309 0.000000 21 C 4.531458 4.976532 5.381236 1.422412 1.422765 22 H 5.528131 5.865827 6.411296 2.047647 2.047939 23 H 4.719130 5.356697 5.407905 2.073204 2.073531 21 22 23 21 C 0.000000 22 H 1.093169 0.000000 23 H 1.094815 1.814514 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 0.629298 -0.667576 1.479196 2 6 0 0.730262 -1.290835 0.103946 3 6 0 0.730602 1.290874 0.103484 4 6 0 0.629446 0.668091 1.478957 5 1 0 0.566363 -1.289147 2.367136 6 1 0 0.566925 1.290025 2.366668 7 6 0 -0.438605 -0.775014 -0.769929 8 1 0 -0.357024 -1.193367 -1.779099 9 6 0 -0.438486 0.775163 -0.769987 10 1 0 -0.357303 1.193424 -1.779230 11 1 0 0.710338 2.382816 0.138870 12 1 0 0.709521 -2.382757 0.139602 13 6 0 2.039292 0.776444 -0.564631 14 1 0 2.112679 1.168118 -1.586675 15 1 0 2.903108 1.168899 -0.019469 16 6 0 2.039207 -0.777069 -0.564050 17 1 0 2.113117 -1.169557 -1.585736 18 1 0 2.902728 -1.169124 -0.018120 19 8 0 -1.735584 -1.148552 -0.279400 20 8 0 -1.735351 1.148757 -0.278991 21 6 0 -2.340198 -0.000158 0.302744 22 1 0 -3.400829 -0.000045 0.038016 23 1 0 -2.187050 -0.000442 1.386794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0396161 1.1594558 1.0571709 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.2310976679 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= 225 RedAO= T EigKep= 8.47D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\endo\2hrc115_endoofb3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000028 -0.002757 0.000009 Ang= -0.32 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=329173426. 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) = -500.602060100 A.U. after 10 cycles NFock= 10 Conv=0.97D-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 -0.000042491 -0.003917557 -0.001297978 2 6 0.000154570 -0.000464619 0.000823271 3 6 0.000190792 0.000463303 0.000845253 4 6 0.000007709 0.003926104 -0.001306558 5 1 -0.000095627 0.001099589 0.000893068 6 1 -0.000109858 -0.001102353 0.000895808 7 6 -0.005398352 -0.002354169 0.001567205 8 1 0.001233524 0.000495735 -0.000682042 9 6 -0.005501186 0.002329729 0.001571595 10 1 0.001241756 -0.000497602 -0.000682989 11 1 0.000066186 0.000330491 -0.000040529 12 1 0.000074726 -0.000332592 -0.000033150 13 6 0.000738183 0.001113622 -0.000602762 14 1 -0.000568896 -0.000219116 0.000056993 15 1 -0.000715470 -0.000200426 0.000171287 16 6 0.000767074 -0.001108403 -0.000601713 17 1 -0.000573624 0.000221295 0.000051685 18 1 -0.000717347 0.000196996 0.000165745 19 8 0.003059010 0.005342421 0.001031423 20 8 0.003002068 -0.005458089 0.001107545 21 6 0.007431215 0.000104221 -0.008569904 22 1 -0.002064569 0.000010557 0.002179196 23 1 -0.002179395 0.000020862 0.002457552 ------------------------------------------------------------------- Cartesian Forces: Max 0.008569904 RMS 0.002264477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005076881 RMS 0.000922128 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= -4.47D-03 DEPred=-4.17D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 5.0454D-01 9.3967D-01 Trust test= 1.07D+00 RLast= 3.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01314 0.01619 Eigenvalues --- 0.01863 0.01958 0.02893 0.03153 0.03704 Eigenvalues --- 0.04218 0.04485 0.04565 0.04871 0.04896 Eigenvalues --- 0.04933 0.05013 0.05472 0.06578 0.07031 Eigenvalues --- 0.07451 0.07569 0.07729 0.07740 0.08340 Eigenvalues --- 0.08368 0.08821 0.09249 0.09747 0.10084 Eigenvalues --- 0.11654 0.12071 0.12380 0.15455 0.16000 Eigenvalues --- 0.16855 0.18496 0.20621 0.23437 0.24219 Eigenvalues --- 0.25520 0.25747 0.27037 0.27408 0.28051 Eigenvalues --- 0.30104 0.31991 0.32904 0.32975 0.33015 Eigenvalues --- 0.33178 0.33198 0.33356 0.33382 0.33851 Eigenvalues --- 0.34376 0.34821 0.35899 0.36214 0.36238 Eigenvalues --- 0.38983 0.39040 0.51808 RFO step: Lambda=-5.16074955D-04 EMin= 3.65872338D-03 Quartic linear search produced a step of 0.18019. Iteration 1 RMS(Cart)= 0.00750679 RMS(Int)= 0.00008920 Iteration 2 RMS(Cart)= 0.00005502 RMS(Int)= 0.00006876 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85965 -0.00045 -0.00037 -0.00158 -0.00198 2.85767 R2 2.52405 0.00259 -0.00196 0.00645 0.00443 2.52847 R3 2.05168 0.00011 0.00256 -0.00129 0.00127 2.05295 R4 2.92510 -0.00015 -0.00182 0.00078 -0.00102 2.92408 R5 2.06491 0.00033 -0.00491 0.00434 -0.00057 2.06433 R6 2.94186 -0.00011 0.00076 -0.00113 -0.00037 2.94148 R7 2.85969 -0.00046 -0.00037 -0.00162 -0.00202 2.85766 R8 2.92491 -0.00012 -0.00183 0.00095 -0.00086 2.92405 R9 2.06491 0.00033 -0.00492 0.00434 -0.00058 2.06433 R10 2.94196 -0.00012 0.00076 -0.00123 -0.00047 2.94149 R11 2.05167 0.00011 0.00256 -0.00129 0.00127 2.05294 R12 2.07018 0.00054 -0.00360 0.00423 0.00062 2.07080 R13 2.92941 0.00009 -0.00292 0.00524 0.00232 2.93173 R14 2.71378 -0.00507 -0.00263 -0.01322 -0.01587 2.69792 R15 2.07018 0.00054 -0.00363 0.00425 0.00062 2.07080 R16 2.71392 -0.00508 -0.00270 -0.01325 -0.01596 2.69796 R17 2.07299 -0.00017 -0.00196 0.00066 -0.00131 2.07169 R18 2.06785 -0.00055 -0.00345 0.00026 -0.00318 2.06466 R19 2.93571 0.00121 0.00236 0.00302 0.00538 2.94110 R20 2.07298 -0.00017 -0.00196 0.00067 -0.00129 2.07169 R21 2.06786 -0.00055 -0.00348 0.00027 -0.00320 2.06466 R22 2.68797 -0.00393 -0.00596 -0.00904 -0.01494 2.67303 R23 2.68864 -0.00410 -0.00597 -0.00958 -0.01550 2.67314 R24 2.06579 0.00146 -0.00173 0.00619 0.00446 2.07025 R25 2.06890 0.00214 -0.00136 0.00834 0.00698 2.07588 A1 1.99511 -0.00003 -0.00108 0.00291 0.00184 1.99695 A2 2.10753 0.00147 0.00547 0.00589 0.01136 2.11889 A3 2.18054 -0.00144 -0.00440 -0.00880 -0.01320 2.16734 A4 1.90227 -0.00003 0.00013 -0.00150 -0.00135 1.90091 A5 1.96129 0.00000 0.00047 0.00286 0.00331 1.96460 A6 1.88613 0.00029 0.00252 -0.00003 0.00247 1.88860 A7 1.91462 0.00034 -0.00224 0.00412 0.00186 1.91648 A8 1.85741 -0.00083 0.00128 -0.00812 -0.00686 1.85054 A9 1.93880 0.00019 -0.00199 0.00196 -0.00003 1.93876 A10 1.90215 -0.00003 0.00008 -0.00139 -0.00129 1.90087 A11 1.96122 0.00000 0.00050 0.00289 0.00336 1.96459 A12 1.88628 0.00029 0.00256 -0.00017 0.00238 1.88866 A13 1.91477 0.00034 -0.00228 0.00405 0.00174 1.91651 A14 1.85736 -0.00083 0.00126 -0.00805 -0.00682 1.85054 A15 1.93874 0.00019 -0.00196 0.00197 0.00001 1.93874 A16 1.99513 -0.00003 -0.00107 0.00288 0.00181 1.99695 A17 2.18058 -0.00144 -0.00442 -0.00881 -0.01323 2.16735 A18 2.10747 0.00147 0.00549 0.00593 0.01142 2.11889 A19 1.91408 -0.00038 -0.00743 0.00031 -0.00742 1.90665 A20 1.91050 0.00038 -0.00069 0.00263 0.00193 1.91242 A21 1.98502 0.00005 0.00644 -0.00600 0.00044 1.98545 A22 1.96259 -0.00021 -0.00570 -0.00198 -0.00794 1.95465 A23 1.85729 0.00080 0.00789 0.00746 0.01552 1.87280 A24 1.83402 -0.00064 0.00043 -0.00265 -0.00228 1.83174 A25 1.91052 0.00037 -0.00066 0.00259 0.00192 1.91244 A26 1.91422 -0.00038 -0.00747 0.00024 -0.00754 1.90669 A27 1.98500 0.00004 0.00641 -0.00603 0.00037 1.98536 A28 1.96259 -0.00021 -0.00568 -0.00208 -0.00802 1.95457 A29 1.83388 -0.00061 0.00038 -0.00234 -0.00202 1.83186 A30 1.85726 0.00079 0.00796 0.00741 0.01554 1.87280 A31 1.91568 -0.00021 -0.00183 -0.00227 -0.00411 1.91157 A32 1.90845 -0.00026 0.00036 -0.00381 -0.00344 1.90501 A33 1.90734 0.00017 -0.00193 0.00324 0.00130 1.90864 A34 1.85803 0.00030 0.00086 0.00497 0.00582 1.86385 A35 1.93628 -0.00003 0.00034 -0.00138 -0.00107 1.93521 A36 1.93746 0.00001 0.00229 -0.00087 0.00142 1.93888 A37 1.90734 0.00016 -0.00194 0.00324 0.00129 1.90864 A38 1.91582 -0.00021 -0.00185 -0.00230 -0.00416 1.91166 A39 1.90837 -0.00026 0.00034 -0.00377 -0.00342 1.90495 A40 1.93632 -0.00002 0.00036 -0.00146 -0.00111 1.93521 A41 1.93738 0.00001 0.00231 -0.00081 0.00149 1.93887 A42 1.85803 0.00030 0.00086 0.00497 0.00582 1.86385 A43 1.88987 0.00044 -0.00189 0.00317 0.00134 1.89121 A44 1.88979 0.00046 -0.00183 0.00311 0.00134 1.89113 A45 1.87960 0.00042 0.00460 0.00020 0.00472 1.88432 A46 1.88955 0.00063 0.00304 0.00620 0.00903 1.89858 A47 1.92364 0.00051 0.00140 0.00469 0.00599 1.92963 A48 1.88953 0.00061 0.00336 0.00580 0.00896 1.89849 A49 1.92367 0.00048 0.00154 0.00424 0.00568 1.92935 A50 1.95574 -0.00252 -0.01283 -0.02035 -0.03316 1.92258 D1 -0.99772 0.00044 -0.00145 0.00404 0.00259 -0.99513 D2 -3.12381 0.00003 0.00098 -0.00201 -0.00101 -3.12482 D3 1.01398 -0.00041 0.00144 -0.00634 -0.00489 1.00909 D4 2.14639 0.00042 -0.00105 0.00269 0.00164 2.14803 D5 0.02030 0.00000 0.00139 -0.00336 -0.00196 0.01834 D6 -2.12510 -0.00043 0.00184 -0.00769 -0.00584 -2.13094 D7 -0.00004 0.00000 -0.00016 0.00040 0.00024 0.00021 D8 -3.13865 -0.00004 0.00038 -0.00175 -0.00137 -3.14002 D9 3.13892 0.00003 -0.00059 0.00185 0.00127 3.14018 D10 0.00031 -0.00001 -0.00004 -0.00031 -0.00035 -0.00004 D11 3.10853 -0.00046 -0.01139 -0.00496 -0.01622 3.09231 D12 0.94769 -0.00020 0.00176 -0.00445 -0.00270 0.94499 D13 -1.09754 0.00032 -0.00223 0.00084 -0.00141 -1.09895 D14 -1.02051 -0.00026 -0.01218 0.00028 -0.01178 -1.03230 D15 3.10183 0.00000 0.00097 0.00079 0.00174 3.10357 D16 1.05661 0.00052 -0.00303 0.00608 0.00303 1.05963 D17 1.07838 -0.00034 -0.01505 0.00012 -0.01482 1.06355 D18 -1.08246 -0.00008 -0.00190 0.00064 -0.00130 -1.08377 D19 -3.12769 0.00044 -0.00590 0.00592 -0.00001 -3.12770 D20 -0.96098 0.00026 -0.00090 0.00571 0.00481 -0.95617 D21 -3.08817 0.00032 0.00112 0.00690 0.00800 -3.08018 D22 1.16282 0.00022 0.00094 0.00439 0.00531 1.16813 D23 1.07997 -0.00007 0.00112 -0.00024 0.00092 1.08089 D24 -1.04723 -0.00001 0.00314 0.00095 0.00411 -1.04312 D25 -3.07942 -0.00011 0.00296 -0.00156 0.00142 -3.07800 D26 -3.12001 -0.00006 -0.00192 0.00088 -0.00101 -3.12103 D27 1.03597 0.00000 0.00010 0.00207 0.00217 1.03815 D28 -0.99622 -0.00010 -0.00008 -0.00044 -0.00051 -0.99673 D29 0.99791 -0.00045 0.00166 -0.00463 -0.00297 0.99493 D30 -2.14653 -0.00041 0.00114 -0.00261 -0.00146 -2.14799 D31 3.12405 -0.00003 -0.00085 0.00143 0.00056 3.12462 D32 -0.02039 0.00000 -0.00136 0.00346 0.00208 -0.01831 D33 -1.01376 0.00040 -0.00121 0.00569 0.00447 -1.00928 D34 2.12499 0.00044 -0.00173 0.00771 0.00599 2.13098 D35 -0.94808 0.00019 -0.00172 0.00441 0.00270 -0.94538 D36 -3.10903 0.00047 0.01141 0.00513 0.01641 -3.09263 D37 1.09697 -0.00030 0.00221 -0.00053 0.00169 1.09866 D38 -3.10215 -0.00001 -0.00091 -0.00089 -0.00177 -3.10393 D39 1.02008 0.00026 0.01222 -0.00018 0.01193 1.03201 D40 -1.05710 -0.00051 0.00302 -0.00584 -0.00278 -1.05989 D41 1.08216 0.00007 0.00196 -0.00074 0.00125 1.08341 D42 -1.07879 0.00034 0.01509 -0.00003 0.01496 -1.06383 D43 3.12721 -0.00043 0.00589 -0.00569 0.00024 3.12745 D44 3.08744 -0.00031 -0.00114 -0.00659 -0.00770 3.07974 D45 -1.16358 -0.00022 -0.00094 -0.00408 -0.00500 -1.16858 D46 0.96038 -0.00026 0.00090 -0.00550 -0.00460 0.95578 D47 1.04658 0.00001 -0.00312 -0.00073 -0.00387 1.04272 D48 3.07875 0.00011 -0.00292 0.00177 -0.00117 3.07758 D49 -1.08048 0.00007 -0.00108 0.00035 -0.00077 -1.08125 D50 -1.03673 0.00000 -0.00003 -0.00181 -0.00184 -1.03858 D51 0.99543 0.00010 0.00017 0.00069 0.00085 0.99629 D52 3.11939 0.00006 0.00201 -0.00073 0.00125 3.12064 D53 0.00026 0.00000 -0.00005 0.00009 0.00004 0.00029 D54 2.13251 -0.00036 -0.01448 0.00082 -0.01357 2.11894 D55 -2.13771 0.00012 -0.00752 0.00725 -0.00025 -2.13796 D56 -2.13180 0.00036 0.01436 -0.00084 0.01344 -2.11836 D57 0.00046 -0.00001 -0.00007 -0.00010 -0.00017 0.00029 D58 2.01342 0.00048 0.00689 0.00632 0.01315 2.02657 D59 2.13832 -0.00011 0.00747 -0.00720 0.00026 2.13858 D60 -2.01261 -0.00047 -0.00695 -0.00646 -0.01335 -2.02596 D61 0.00035 0.00001 0.00000 -0.00003 -0.00003 0.00032 D62 1.84183 0.00020 0.00544 -0.00002 0.00543 1.84726 D63 -2.33210 0.00030 0.00512 0.00187 0.00715 -2.32494 D64 -0.24731 0.00013 0.00252 0.00186 0.00432 -0.24299 D65 -1.84240 -0.00019 -0.00542 -0.00001 -0.00544 -1.84785 D66 0.24667 -0.00012 -0.00252 -0.00175 -0.00422 0.24245 D67 2.33137 -0.00029 -0.00509 -0.00176 -0.00700 2.32437 D68 0.00037 0.00000 -0.00003 -0.00004 -0.00007 0.00030 D69 2.11516 -0.00017 -0.00341 -0.00171 -0.00512 2.11004 D70 -2.10582 0.00020 -0.00066 0.00304 0.00240 -2.10342 D71 -2.11424 0.00016 0.00334 0.00155 0.00489 -2.10935 D72 0.00056 0.00000 -0.00004 -0.00012 -0.00016 0.00040 D73 2.06276 0.00037 0.00271 0.00463 0.00735 2.07012 D74 2.10671 -0.00020 0.00062 -0.00321 -0.00260 2.10411 D75 -2.06168 -0.00037 -0.00276 -0.00488 -0.00765 -2.06933 D76 0.00052 0.00000 -0.00001 -0.00013 -0.00014 0.00039 D77 0.41180 -0.00001 -0.00300 -0.00277 -0.00575 0.40606 D78 2.45121 0.00125 0.00470 0.00742 0.01225 2.46347 D79 -1.68727 -0.00114 -0.00834 -0.01078 -0.01918 -1.70645 D80 -0.41156 0.00002 0.00298 0.00278 0.00575 -0.40581 D81 -2.45098 -0.00126 -0.00450 -0.00767 -0.01230 -2.46328 D82 1.68750 0.00117 0.00823 0.01108 0.01937 1.70687 Item Value Threshold Converged? Maximum Force 0.005077 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.031011 0.001800 NO RMS Displacement 0.007522 0.001200 NO Predicted change in Energy=-3.740589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146937 1.503257 0.016170 2 6 0 -2.039159 0.877815 -1.356419 3 6 0 -2.038850 3.466031 -1.357027 4 6 0 -2.146632 2.841268 0.015866 5 1 0 -2.216068 0.893167 0.912392 6 1 0 -2.215519 3.451806 0.911801 7 6 0 -3.201531 1.396156 -2.236488 8 1 0 -3.099940 0.985670 -3.247431 9 6 0 -3.201491 2.947562 -2.236641 10 1 0 -3.100166 3.357759 -3.247726 11 1 0 -2.058431 4.557733 -1.323437 12 1 0 -2.059041 -0.213869 -1.322334 13 6 0 -0.731173 2.949786 -2.025143 14 1 0 -0.663199 3.340111 -3.047336 15 1 0 0.129631 3.343100 -1.479216 16 6 0 -0.731240 1.393425 -2.024544 17 1 0 -0.662894 1.002310 -3.046412 18 1 0 0.129321 1.000475 -1.477980 19 8 0 -4.494738 1.027908 -1.756626 20 8 0 -4.494504 3.316142 -1.756447 21 6 0 -5.101069 2.172005 -1.187216 22 1 0 -6.165798 2.172183 -1.445165 23 1 0 -4.976009 2.172076 -0.095848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512215 0.000000 3 C 2.397880 2.588216 0.000000 4 C 1.338011 2.397887 1.512210 0.000000 5 H 1.086372 2.275750 3.435302 2.145618 0.000000 6 H 2.145624 3.435310 2.275740 1.086371 2.558639 7 C 2.489600 1.547356 2.531731 2.876501 3.337602 8 H 3.439069 2.170902 3.294196 3.873131 4.253694 9 C 2.876327 2.531731 1.547342 2.489541 3.886902 10 H 3.873091 3.294374 2.170912 3.439043 4.915529 11 H 3.336495 3.680116 1.092394 2.178937 4.295675 12 H 2.178954 1.092397 3.680119 3.336512 2.498837 13 C 2.874681 2.539899 1.556569 2.486165 3.881199 14 H 3.867891 3.288673 2.182984 3.439859 4.906973 15 H 3.286938 3.285782 2.175397 2.769202 4.150213 16 C 2.486116 1.556566 2.539905 2.874519 3.328749 17 H 3.439874 2.183043 3.288950 3.867917 4.253985 18 H 2.768867 2.175345 3.285508 3.286344 3.350559 19 O 2.980088 2.492501 3.483605 3.455951 3.512000 20 O 3.455400 3.483415 2.492436 2.979782 4.264362 21 C 3.259180 3.328491 3.328742 3.259450 3.790384 22 H 4.328302 4.325785 4.325911 4.328508 4.774340 23 H 2.909212 3.448078 3.448448 2.909583 3.204595 6 7 8 9 10 6 H 0.000000 7 C 3.887112 0.000000 8 H 4.915611 1.095821 0.000000 9 C 3.337528 1.551406 2.209305 0.000000 10 H 4.253599 2.209244 2.372089 1.095819 0.000000 11 H 2.498808 3.483663 4.188809 2.175586 2.495603 12 H 4.295698 2.175579 2.495668 3.483648 4.188986 13 C 3.328805 2.925937 3.311012 2.479357 2.696902 14 H 4.254050 3.298419 3.394280 2.693371 2.445256 15 H 3.350897 3.932009 4.371978 3.438971 3.682313 16 C 3.880997 2.479368 2.696749 2.926170 3.311584 17 H 4.906946 2.693653 2.445379 3.299122 3.395432 18 H 4.149500 3.438965 3.682296 3.932051 4.372456 19 O 4.265046 1.427676 2.041995 2.363890 3.097808 20 O 3.511656 2.364014 3.098216 1.427697 2.042014 21 C 3.790800 2.304595 3.107473 2.304599 3.107301 22 H 4.774665 3.164694 3.749061 3.164611 3.748721 23 H 3.205210 2.886722 3.854824 2.886744 3.854733 11 12 13 14 15 11 H 0.000000 12 H 4.771602 0.000000 13 C 2.199886 3.502270 0.000000 14 H 2.530040 4.189843 1.096291 0.000000 15 H 2.507432 4.179346 1.092573 1.757154 0.000000 16 C 3.502261 2.199898 1.556362 2.200072 2.199935 17 H 4.190130 2.529973 2.200071 2.337800 2.926345 18 H 4.179022 2.507546 2.199921 2.926579 2.342626 19 O 4.310789 2.768255 4.234399 4.657564 5.178982 20 O 2.768302 4.310558 3.790656 4.043002 4.632516 21 C 3.868837 3.868409 4.516974 4.951687 5.368142 22 H 4.751434 4.751188 5.520524 5.848898 6.403486 23 H 3.963659 3.963042 4.727118 5.354990 5.417801 16 17 18 19 20 16 C 0.000000 17 H 1.096291 0.000000 18 H 1.092569 1.757153 0.000000 19 O 3.790686 4.043170 4.632528 0.000000 20 O 4.234486 4.658225 5.178766 2.288234 0.000000 21 C 4.516936 4.951988 5.367868 1.414504 1.414565 22 H 5.520558 5.849320 6.403320 2.049101 2.049088 23 H 4.726969 5.355104 5.417318 2.073385 2.073240 21 22 23 21 C 0.000000 22 H 1.095530 0.000000 23 H 1.098511 1.798959 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 0.628158 -0.668629 1.480645 2 6 0 0.728573 -1.294085 0.107504 3 6 0 0.728754 1.294131 0.106861 4 6 0 0.628398 0.669381 1.480322 5 1 0 0.563885 -1.278711 2.377235 6 1 0 0.564308 1.279928 2.376607 7 6 0 -0.438548 -0.775811 -0.766299 8 1 0 -0.342384 -1.186306 -1.777768 9 6 0 -0.438583 0.775595 -0.766472 10 1 0 -0.342725 1.185783 -1.778093 11 1 0 0.709302 2.385832 0.140541 12 1 0 0.708926 -2.385770 0.141710 13 6 0 2.032839 0.777940 -0.568282 14 1 0 2.095287 1.168254 -1.590832 15 1 0 2.896552 1.171302 -0.027005 16 6 0 2.032849 -0.778422 -0.567662 17 1 0 2.095709 -1.169546 -1.589878 18 1 0 2.896360 -1.171323 -0.025736 19 8 0 -1.729134 -1.144114 -0.279473 20 8 0 -1.729008 1.144120 -0.279326 21 6 0 -2.332444 -0.000038 0.293179 22 1 0 -3.398547 0.000085 0.040968 23 1 0 -2.201508 0.000053 1.383858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391557 1.1646335 1.0618912 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.2190396760 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= 225 RedAO= T EigKep= 8.40D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\endo\2hrc115_endoofb3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 0.000085 -0.000016 Ang= 0.01 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=329173426. 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) = -500.602453501 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 0.000162271 -0.001022711 -0.000251467 2 6 0.000297793 0.000668866 0.000754248 3 6 0.000314391 -0.000669965 0.000759096 4 6 0.000142722 0.001022007 -0.000255321 5 1 -0.000026072 0.000397425 -0.000143740 6 1 -0.000028105 -0.000398732 -0.000142729 7 6 -0.001310272 -0.001184548 0.000430822 8 1 -0.000096366 -0.000151111 -0.000579102 9 6 -0.001302960 0.001209237 0.000411970 10 1 -0.000090983 0.000156426 -0.000582022 11 1 -0.000011542 0.000518457 0.000038919 12 1 -0.000009731 -0.000516998 0.000040602 13 6 -0.000036173 -0.000326865 -0.000016546 14 1 0.000016823 -0.000053593 -0.000212164 15 1 0.000488155 -0.000078294 0.000202863 16 6 -0.000034549 0.000328623 -0.000019089 17 1 0.000012407 0.000052518 -0.000210787 18 1 0.000490771 0.000077522 0.000202862 19 8 0.001049712 0.001039566 -0.000133459 20 8 0.001068241 -0.001077673 -0.000149454 21 6 -0.000255783 0.000036555 -0.000825791 22 1 -0.000721903 -0.000009168 -0.000075886 23 1 -0.000118848 -0.000017544 0.000756173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310272 RMS 0.000538945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000863586 RMS 0.000260998 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= -3.93D-04 DEPred=-3.74D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 8.4853D-01 2.6884D-01 Trust test= 1.05D+00 RLast= 8.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01162 0.01273 0.01620 Eigenvalues --- 0.01842 0.01962 0.02908 0.03161 0.03711 Eigenvalues --- 0.04259 0.04477 0.04615 0.04841 0.04892 Eigenvalues --- 0.04941 0.05009 0.05491 0.06534 0.06950 Eigenvalues --- 0.07449 0.07569 0.07741 0.07812 0.08299 Eigenvalues --- 0.08388 0.08809 0.09019 0.09855 0.10127 Eigenvalues --- 0.11739 0.12144 0.12373 0.14951 0.16000 Eigenvalues --- 0.16842 0.18519 0.20574 0.23399 0.24227 Eigenvalues --- 0.25531 0.25615 0.27288 0.27668 0.28066 Eigenvalues --- 0.30095 0.32590 0.32904 0.33015 0.33089 Eigenvalues --- 0.33175 0.33198 0.33354 0.33382 0.33851 Eigenvalues --- 0.34197 0.35488 0.35893 0.36214 0.36450 Eigenvalues --- 0.37910 0.39030 0.51566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.31583797D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06981 -0.06981 Iteration 1 RMS(Cart)= 0.00574189 RMS(Int)= 0.00002338 Iteration 2 RMS(Cart)= 0.00002773 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85767 -0.00049 -0.00014 -0.00168 -0.00182 2.85585 R2 2.52847 0.00034 0.00031 0.00049 0.00080 2.52927 R3 2.05295 -0.00034 0.00009 -0.00083 -0.00074 2.05220 R4 2.92408 0.00086 -0.00007 0.00335 0.00327 2.92735 R5 2.06433 0.00052 -0.00004 0.00134 0.00130 2.06563 R6 2.94148 0.00047 -0.00003 0.00171 0.00168 2.94317 R7 2.85766 -0.00048 -0.00014 -0.00167 -0.00181 2.85585 R8 2.92405 0.00086 -0.00006 0.00336 0.00330 2.92735 R9 2.06433 0.00052 -0.00004 0.00135 0.00131 2.06563 R10 2.94149 0.00046 -0.00003 0.00171 0.00168 2.94317 R11 2.05294 -0.00034 0.00009 -0.00083 -0.00074 2.05220 R12 2.07080 0.00058 0.00004 0.00162 0.00166 2.07247 R13 2.93173 0.00061 0.00016 0.00263 0.00279 2.93452 R14 2.69792 -0.00070 -0.00111 -0.00201 -0.00312 2.69479 R15 2.07080 0.00059 0.00004 0.00164 0.00168 2.07248 R16 2.69796 -0.00072 -0.00111 -0.00206 -0.00317 2.69479 R17 2.07169 0.00018 -0.00009 0.00045 0.00036 2.07205 R18 2.06466 0.00046 -0.00022 0.00124 0.00102 2.06568 R19 2.94110 -0.00028 0.00038 -0.00134 -0.00096 2.94013 R20 2.07169 0.00018 -0.00009 0.00045 0.00036 2.07205 R21 2.06466 0.00046 -0.00022 0.00125 0.00102 2.06568 R22 2.67303 -0.00009 -0.00104 -0.00057 -0.00161 2.67141 R23 2.67314 -0.00009 -0.00108 -0.00056 -0.00164 2.67150 R24 2.07025 0.00072 0.00031 0.00211 0.00242 2.07267 R25 2.07588 0.00074 0.00049 0.00219 0.00268 2.07856 A1 1.99695 0.00007 0.00013 0.00006 0.00019 1.99714 A2 2.11889 0.00022 0.00079 0.00193 0.00273 2.12162 A3 2.16734 -0.00029 -0.00092 -0.00199 -0.00292 2.16442 A4 1.90091 0.00010 -0.00009 0.00046 0.00036 1.90128 A5 1.96460 0.00000 0.00023 -0.00041 -0.00019 1.96442 A6 1.88860 -0.00017 0.00017 -0.00054 -0.00037 1.88823 A7 1.91648 -0.00010 0.00013 -0.00034 -0.00021 1.91627 A8 1.85054 0.00011 -0.00048 0.00117 0.00069 1.85123 A9 1.93876 0.00006 0.00000 -0.00022 -0.00022 1.93854 A10 1.90087 0.00010 -0.00009 0.00043 0.00034 1.90120 A11 1.96459 0.00000 0.00023 -0.00040 -0.00017 1.96441 A12 1.88866 -0.00017 0.00017 -0.00052 -0.00036 1.88830 A13 1.91651 -0.00010 0.00012 -0.00037 -0.00024 1.91627 A14 1.85054 0.00011 -0.00048 0.00117 0.00070 1.85123 A15 1.93874 0.00006 0.00000 -0.00020 -0.00020 1.93854 A16 1.99695 0.00007 0.00013 0.00007 0.00020 1.99714 A17 2.16735 -0.00029 -0.00092 -0.00201 -0.00293 2.16442 A18 2.11889 0.00022 0.00080 0.00194 0.00274 2.12162 A19 1.90665 0.00001 -0.00052 0.00023 -0.00030 1.90636 A20 1.91242 -0.00016 0.00013 -0.00098 -0.00084 1.91158 A21 1.98545 0.00046 0.00003 0.00333 0.00337 1.98882 A22 1.95465 0.00007 -0.00055 -0.00093 -0.00149 1.95317 A23 1.87280 -0.00010 0.00108 -0.00089 0.00020 1.87300 A24 1.83174 -0.00026 -0.00016 -0.00079 -0.00096 1.83078 A25 1.91244 -0.00016 0.00013 -0.00099 -0.00086 1.91158 A26 1.90669 0.00000 -0.00053 0.00025 -0.00029 1.90640 A27 1.98536 0.00046 0.00003 0.00333 0.00336 1.98872 A28 1.95457 0.00007 -0.00056 -0.00085 -0.00141 1.95316 A29 1.83186 -0.00028 -0.00014 -0.00095 -0.00111 1.83075 A30 1.87280 -0.00010 0.00108 -0.00081 0.00028 1.87308 A31 1.91157 0.00001 -0.00029 0.00050 0.00021 1.91178 A32 1.90501 0.00016 -0.00024 0.00208 0.00184 1.90685 A33 1.90864 0.00005 0.00009 -0.00006 0.00003 1.90867 A34 1.86385 0.00004 0.00041 0.00062 0.00103 1.86488 A35 1.93521 -0.00004 -0.00007 -0.00104 -0.00112 1.93409 A36 1.93888 -0.00022 0.00010 -0.00201 -0.00191 1.93697 A37 1.90864 0.00005 0.00009 -0.00006 0.00003 1.90866 A38 1.91166 0.00001 -0.00029 0.00047 0.00017 1.91183 A39 1.90495 0.00016 -0.00024 0.00208 0.00185 1.90679 A40 1.93521 -0.00004 -0.00008 -0.00102 -0.00110 1.93411 A41 1.93887 -0.00022 0.00010 -0.00201 -0.00191 1.93696 A42 1.86385 0.00004 0.00041 0.00063 0.00104 1.86489 A43 1.89121 0.00065 0.00009 0.00449 0.00456 1.89576 A44 1.89113 0.00067 0.00009 0.00460 0.00466 1.89580 A45 1.88432 -0.00066 0.00033 -0.00131 -0.00101 1.88331 A46 1.89858 0.00029 0.00063 0.00156 0.00219 1.90077 A47 1.92963 0.00010 0.00042 -0.00010 0.00032 1.92996 A48 1.89849 0.00030 0.00063 0.00173 0.00235 1.90085 A49 1.92935 0.00013 0.00040 0.00017 0.00058 1.92993 A50 1.92258 -0.00016 -0.00231 -0.00197 -0.00429 1.91829 D1 -0.99513 -0.00008 0.00018 -0.00072 -0.00054 -0.99566 D2 -3.12482 -0.00003 -0.00007 -0.00033 -0.00040 -3.12522 D3 1.00909 0.00001 -0.00034 0.00061 0.00027 1.00935 D4 2.14803 -0.00007 0.00011 -0.00211 -0.00199 2.14604 D5 0.01834 -0.00002 -0.00014 -0.00172 -0.00185 0.01649 D6 -2.13094 0.00002 -0.00041 -0.00078 -0.00119 -2.13213 D7 0.00021 0.00000 0.00002 -0.00029 -0.00027 -0.00006 D8 -3.14002 0.00001 -0.00010 -0.00138 -0.00147 -3.14149 D9 3.14018 -0.00001 0.00009 0.00115 0.00123 3.14141 D10 -0.00004 0.00000 -0.00002 0.00005 0.00003 -0.00001 D11 3.09231 -0.00007 -0.00113 -0.00126 -0.00239 3.08992 D12 0.94499 -0.00005 -0.00019 0.00038 0.00019 0.94518 D13 -1.09895 0.00011 -0.00010 -0.00004 -0.00013 -1.09908 D14 -1.03230 -0.00005 -0.00082 -0.00170 -0.00252 -1.03482 D15 3.10357 -0.00004 0.00012 -0.00006 0.00006 3.10363 D16 1.05963 0.00012 0.00021 -0.00048 -0.00026 1.05937 D17 1.06355 0.00002 -0.00103 -0.00147 -0.00250 1.06106 D18 -1.08377 0.00004 -0.00009 0.00018 0.00008 -1.08368 D19 -3.12770 0.00020 0.00000 -0.00025 -0.00024 -3.12794 D20 -0.95617 0.00001 0.00034 -0.00020 0.00013 -0.95604 D21 -3.08018 0.00002 0.00056 0.00080 0.00136 -3.07881 D22 1.16813 -0.00013 0.00037 -0.00141 -0.00104 1.16709 D23 1.08089 0.00010 0.00006 0.00066 0.00073 1.08161 D24 -1.04312 0.00011 0.00029 0.00167 0.00196 -1.04117 D25 -3.07800 -0.00004 0.00010 -0.00054 -0.00045 -3.07845 D26 -3.12103 0.00008 -0.00007 0.00083 0.00076 -3.12026 D27 1.03815 0.00009 0.00015 0.00184 0.00199 1.04014 D28 -0.99673 -0.00006 -0.00004 -0.00037 -0.00041 -0.99714 D29 0.99493 0.00008 -0.00021 0.00108 0.00087 0.99580 D30 -2.14799 0.00007 -0.00010 0.00214 0.00203 -2.14595 D31 3.12462 0.00003 0.00004 0.00065 0.00069 3.12530 D32 -0.01831 0.00002 0.00015 0.00170 0.00185 -0.01646 D33 -1.00928 -0.00001 0.00031 -0.00025 0.00006 -1.00922 D34 2.13098 -0.00002 0.00042 0.00081 0.00123 2.13221 D35 -0.94538 0.00005 0.00019 -0.00018 0.00001 -0.94537 D36 -3.09263 0.00006 0.00115 0.00135 0.00250 -3.09013 D37 1.09866 -0.00012 0.00012 0.00003 0.00014 1.09879 D38 -3.10393 0.00004 -0.00012 0.00028 0.00016 -3.10377 D39 1.03201 0.00005 0.00083 0.00181 0.00264 1.03466 D40 -1.05989 -0.00013 -0.00019 0.00049 0.00028 -1.05960 D41 1.08341 -0.00003 0.00009 0.00003 0.00012 1.08354 D42 -1.06383 -0.00002 0.00104 0.00157 0.00261 -1.06122 D43 3.12745 -0.00021 0.00002 0.00024 0.00025 3.12770 D44 3.07974 -0.00002 -0.00054 -0.00060 -0.00114 3.07861 D45 -1.16858 0.00013 -0.00035 0.00162 0.00127 -1.16731 D46 0.95578 -0.00001 -0.00032 0.00041 0.00009 0.95587 D47 1.04272 -0.00011 -0.00027 -0.00144 -0.00171 1.04101 D48 3.07758 0.00004 -0.00008 0.00078 0.00070 3.07828 D49 -1.08125 -0.00010 -0.00005 -0.00043 -0.00048 -1.08173 D50 -1.03858 -0.00009 -0.00013 -0.00160 -0.00173 -1.04031 D51 0.99629 0.00006 0.00006 0.00062 0.00068 0.99697 D52 3.12064 -0.00008 0.00009 -0.00059 -0.00050 3.12014 D53 0.00029 0.00000 0.00000 -0.00018 -0.00018 0.00011 D54 2.11894 -0.00006 -0.00095 -0.00112 -0.00206 2.11688 D55 -2.13796 -0.00030 -0.00002 -0.00305 -0.00306 -2.14103 D56 -2.11836 0.00006 0.00094 0.00082 0.00176 -2.11660 D57 0.00029 0.00000 -0.00001 -0.00011 -0.00013 0.00016 D58 2.02657 -0.00024 0.00092 -0.00204 -0.00113 2.02544 D59 2.13858 0.00030 0.00002 0.00279 0.00281 2.14139 D60 -2.02596 0.00024 -0.00093 0.00186 0.00093 -2.02503 D61 0.00032 0.00000 0.00000 -0.00007 -0.00007 0.00025 D62 1.84726 -0.00004 0.00038 0.00746 0.00784 1.85510 D63 -2.32494 0.00018 0.00050 0.00922 0.00973 -2.31522 D64 -0.24299 0.00007 0.00030 0.00731 0.00762 -0.23537 D65 -1.84785 0.00005 -0.00038 -0.00720 -0.00759 -1.85544 D66 0.24245 -0.00007 -0.00029 -0.00719 -0.00749 0.23496 D67 2.32437 -0.00018 -0.00049 -0.00904 -0.00954 2.31483 D68 0.00030 0.00000 0.00000 -0.00019 -0.00020 0.00010 D69 2.11004 0.00002 -0.00036 -0.00031 -0.00066 2.10938 D70 -2.10342 -0.00009 0.00017 -0.00147 -0.00130 -2.10473 D71 -2.10935 -0.00002 0.00034 -0.00011 0.00023 -2.10912 D72 0.00040 0.00000 -0.00001 -0.00022 -0.00023 0.00016 D73 2.07012 -0.00011 0.00051 -0.00139 -0.00087 2.06924 D74 2.10411 0.00009 -0.00018 0.00108 0.00090 2.10500 D75 -2.06933 0.00011 -0.00053 0.00097 0.00043 -2.06890 D76 0.00039 0.00000 -0.00001 -0.00020 -0.00021 0.00018 D77 0.40606 -0.00029 -0.00040 -0.01291 -0.01331 0.39275 D78 2.46347 -0.00014 0.00086 -0.01073 -0.00988 2.45359 D79 -1.70645 -0.00009 -0.00134 -0.01224 -0.01357 -1.72003 D80 -0.40581 0.00029 0.00040 0.01283 0.01323 -0.39258 D81 -2.46328 0.00015 -0.00086 0.01076 0.00990 -2.45338 D82 1.70687 0.00007 0.00135 0.01199 0.01334 1.72021 Item Value Threshold Converged? Maximum Force 0.000864 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.045307 0.001800 NO RMS Displacement 0.005741 0.001200 NO Predicted change in Energy=-3.179320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140631 1.503051 0.017568 2 6 0 -2.036667 0.877737 -1.354313 3 6 0 -2.036386 3.466114 -1.354933 4 6 0 -2.140531 2.841483 0.017243 5 1 0 -2.208620 0.895807 0.915334 6 1 0 -2.208439 3.449168 0.914716 7 6 0 -3.203130 1.395406 -2.232413 8 1 0 -3.102290 0.986005 -3.244825 9 6 0 -3.203020 2.948286 -2.232705 10 1 0 -3.102286 3.357291 -3.245294 11 1 0 -2.055404 4.558503 -1.320832 12 1 0 -2.055931 -0.214631 -1.319690 13 6 0 -0.729499 2.949543 -2.026409 14 1 0 -0.664205 3.338886 -3.049355 15 1 0 0.134200 3.341014 -1.482656 16 6 0 -0.729628 1.393692 -2.025960 17 1 0 -0.664232 1.003733 -3.048663 18 1 0 0.133911 1.002403 -1.481823 19 8 0 -4.495279 1.029012 -1.753196 20 8 0 -4.495003 3.315011 -1.753306 21 6 0 -5.109530 2.172083 -1.192404 22 1 0 -6.172855 2.172144 -1.461350 23 1 0 -4.999985 2.172132 -0.097943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511252 0.000000 3 C 2.397550 2.588377 0.000000 4 C 1.338432 2.397551 1.511251 0.000000 5 H 1.085979 2.276223 3.433694 2.144028 0.000000 6 H 2.144025 3.433694 2.276224 1.085979 2.553361 7 C 2.490564 1.549089 2.533593 2.877709 3.338707 8 H 3.440252 2.172858 3.295267 3.874128 4.256020 9 C 2.877691 2.533600 1.549086 2.490494 3.887371 10 H 3.874178 3.295381 2.172890 3.440229 4.916133 11 H 3.336820 3.680965 1.093086 2.178497 4.294095 12 H 2.178500 1.093087 3.680966 3.336822 2.500344 13 C 2.874279 2.540232 1.557459 2.485800 3.880655 14 H 3.867317 3.288476 2.184063 3.439618 4.906385 15 H 3.286888 3.285858 2.177936 2.770132 4.149482 16 C 2.485739 1.557456 2.540242 2.874270 3.329642 17 H 3.439600 2.184096 3.288594 3.867373 4.255592 18 H 2.769903 2.177891 3.285751 3.286716 3.353383 19 O 2.984072 2.495349 3.484859 3.458951 3.516761 20 O 3.458651 3.484669 2.495263 2.983725 4.266349 21 C 3.275057 3.338268 3.338435 3.275102 3.806142 22 H 4.346690 4.335320 4.335443 4.346710 4.795083 23 H 2.938863 3.469175 3.469486 2.939009 3.232252 6 7 8 9 10 6 H 0.000000 7 C 3.887386 0.000000 8 H 4.916088 1.096702 0.000000 9 C 3.338613 1.552880 2.210222 0.000000 10 H 4.255947 2.210224 2.371285 1.096708 0.000000 11 H 2.500344 3.486177 4.190519 2.177460 2.498484 12 H 4.294095 2.177464 2.498508 3.486181 4.190637 13 C 3.329730 2.928588 3.312123 2.482109 2.698528 14 H 4.255664 3.300098 3.393894 2.695379 2.446011 15 H 3.353661 3.935136 4.373348 3.442942 3.685376 16 C 3.880649 2.482103 2.698401 2.928682 3.312401 17 H 4.906435 2.695491 2.446001 3.300382 3.394408 18 H 4.149296 3.442917 3.685301 3.935149 4.373590 19 O 4.266679 1.426023 2.041378 2.362938 3.096396 20 O 3.516350 2.362914 3.096538 1.426019 2.041441 21 C 3.806209 2.306341 3.106159 2.306403 3.106140 22 H 4.795110 3.164984 3.743805 3.165012 3.743718 23 H 3.232496 2.896196 3.861477 2.896326 3.861564 11 12 13 14 15 11 H 0.000000 12 H 4.773134 0.000000 13 C 2.201048 3.502981 0.000000 14 H 2.531934 4.190003 1.096480 0.000000 15 H 2.510544 4.179216 1.093111 1.758408 0.000000 16 C 3.502986 2.201045 1.555852 2.198954 2.198509 17 H 4.190125 2.531914 2.198964 2.335154 2.924510 18 H 4.179098 2.510551 2.198501 2.924602 2.338611 19 O 4.312451 2.772182 4.236058 4.657540 5.181758 20 O 2.772174 4.312247 3.793043 4.044173 4.637181 21 C 3.878037 3.877766 4.526000 4.956875 5.380273 22 H 4.761077 4.760864 5.527546 5.850493 6.414488 23 H 3.982559 3.982054 4.749778 5.373186 5.444590 16 17 18 19 20 16 C 0.000000 17 H 1.096479 0.000000 18 H 1.093111 1.758415 0.000000 19 O 3.793088 4.044229 4.637213 0.000000 20 O 4.236019 4.657764 5.181574 2.286000 0.000000 21 C 4.525953 4.956956 5.380110 1.413650 1.413696 22 H 5.527521 5.850613 6.414359 2.050899 2.050992 23 H 4.749649 5.373142 5.444288 2.073961 2.073983 21 22 23 21 C 0.000000 22 H 1.096811 0.000000 23 H 1.099929 1.798473 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 0.635284 -0.668985 1.480402 2 6 0 0.730704 -1.294174 0.107843 3 6 0 0.730850 1.294203 0.107447 4 6 0 0.635314 0.669447 1.480193 5 1 0 0.572938 -1.276310 2.378523 6 1 0 0.572986 1.277050 2.378126 7 6 0 -0.441251 -0.776489 -0.762904 8 1 0 -0.346720 -1.185797 -1.775962 9 6 0 -0.441222 0.776391 -0.763062 10 1 0 -0.346838 1.185489 -1.776224 11 1 0 0.711990 2.386587 0.141761 12 1 0 0.711712 -2.386547 0.142491 13 6 0 2.033540 0.777757 -0.572229 14 1 0 2.092420 1.167192 -1.595529 15 1 0 2.900601 1.169225 -0.033850 16 6 0 2.033493 -0.778094 -0.571914 17 1 0 2.092516 -1.167961 -1.595041 18 1 0 2.900436 -1.169386 -0.033219 19 8 0 -1.730361 -1.142992 -0.275653 20 8 0 -1.730202 1.143008 -0.275565 21 6 0 -2.341152 0.000000 0.289068 22 1 0 -3.406138 0.000029 0.026772 23 1 0 -2.224769 -0.000041 1.382822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0405062 1.1615444 1.0592954 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8916668273 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= 225 RedAO= T EigKep= 8.43D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\endo\2hrc115_endoofb3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000686 -0.000001 Ang= -0.08 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=329173426. 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) = -500.602484592 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 -0.000137180 -0.000152785 -0.000086435 2 6 0.000090562 -0.000000772 0.000355459 3 6 0.000086779 -0.000000809 0.000353113 4 6 -0.000120555 0.000152354 -0.000084452 5 1 0.000001287 0.000024160 -0.000071195 6 1 0.000003244 -0.000023749 -0.000071166 7 6 -0.000258997 -0.000272095 -0.000224006 8 1 -0.000023524 -0.000048381 -0.000079118 9 6 -0.000263653 0.000262521 -0.000213291 10 1 -0.000026910 0.000048775 -0.000076650 11 1 0.000005151 0.000102565 -0.000027275 12 1 0.000005272 -0.000101995 -0.000027487 13 6 -0.000258660 -0.000132897 -0.000058234 14 1 0.000038053 0.000046391 -0.000031622 15 1 0.000023779 0.000068485 0.000050975 16 6 -0.000256010 0.000133141 -0.000056290 17 1 0.000036596 -0.000046119 -0.000031598 18 1 0.000026059 -0.000068436 0.000048726 19 8 0.000535626 -0.000189372 0.000138674 20 8 0.000512385 0.000181529 0.000141413 21 6 -0.000172097 0.000009553 0.000252482 22 1 0.000046180 0.000005533 -0.000281616 23 1 0.000106615 0.000002403 0.000079591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535626 RMS 0.000163191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422042 RMS 0.000091253 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= -3.11D-05 DEPred=-3.18D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 8.4853D-01 1.2347D-01 Trust test= 9.78D-01 RLast= 4.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01069 0.01164 0.01620 Eigenvalues --- 0.01838 0.01965 0.03043 0.03159 0.03712 Eigenvalues --- 0.04264 0.04478 0.04605 0.04831 0.04889 Eigenvalues --- 0.04944 0.05003 0.05549 0.06526 0.06862 Eigenvalues --- 0.07451 0.07564 0.07738 0.07798 0.08221 Eigenvalues --- 0.08374 0.08840 0.09615 0.10125 0.10184 Eigenvalues --- 0.11741 0.12141 0.12405 0.15016 0.16000 Eigenvalues --- 0.16861 0.18520 0.21707 0.23645 0.24236 Eigenvalues --- 0.25349 0.25532 0.27283 0.28068 0.28701 Eigenvalues --- 0.29863 0.32482 0.32904 0.33015 0.33086 Eigenvalues --- 0.33184 0.33198 0.33342 0.33382 0.33740 Eigenvalues --- 0.33916 0.34890 0.35911 0.36214 0.36250 Eigenvalues --- 0.37383 0.39059 0.51390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.12302183D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97349 0.04528 -0.01877 Iteration 1 RMS(Cart)= 0.00123089 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85585 -0.00013 0.00001 -0.00066 -0.00065 2.85520 R2 2.52927 0.00014 0.00006 0.00020 0.00026 2.52953 R3 2.05220 -0.00007 0.00004 -0.00028 -0.00024 2.05197 R4 2.92735 -0.00010 -0.00011 0.00029 0.00019 2.92754 R5 2.06563 0.00010 -0.00005 0.00040 0.00035 2.06598 R6 2.94317 -0.00011 -0.00005 -0.00022 -0.00027 2.94289 R7 2.85585 -0.00013 0.00001 -0.00066 -0.00065 2.85520 R8 2.92735 -0.00010 -0.00010 0.00031 0.00020 2.92755 R9 2.06563 0.00010 -0.00005 0.00040 0.00035 2.06599 R10 2.94317 -0.00011 -0.00005 -0.00023 -0.00029 2.94288 R11 2.05220 -0.00007 0.00004 -0.00028 -0.00023 2.05197 R12 2.07247 0.00009 -0.00003 0.00042 0.00039 2.07285 R13 2.93452 0.00027 -0.00003 0.00183 0.00180 2.93632 R14 2.69479 -0.00042 -0.00022 -0.00119 -0.00140 2.69339 R15 2.07248 0.00009 -0.00003 0.00042 0.00038 2.07286 R16 2.69479 -0.00041 -0.00022 -0.00118 -0.00140 2.69339 R17 2.07205 0.00005 -0.00003 0.00018 0.00015 2.07219 R18 2.06568 0.00007 -0.00009 0.00035 0.00026 2.06595 R19 2.94013 0.00008 0.00013 -0.00035 -0.00022 2.93991 R20 2.07205 0.00005 -0.00003 0.00018 0.00015 2.07219 R21 2.06568 0.00007 -0.00009 0.00035 0.00027 2.06595 R22 2.67141 0.00020 -0.00024 0.00038 0.00014 2.67155 R23 2.67150 0.00018 -0.00025 0.00033 0.00008 2.67158 R24 2.07267 0.00002 0.00002 0.00031 0.00033 2.07300 R25 2.07856 0.00009 0.00006 0.00049 0.00055 2.07911 A1 1.99714 0.00003 0.00003 0.00021 0.00024 1.99738 A2 2.12162 -0.00004 0.00014 0.00007 0.00021 2.12183 A3 2.16442 0.00001 -0.00017 -0.00027 -0.00044 2.16398 A4 1.90128 -0.00006 -0.00004 -0.00083 -0.00087 1.90041 A5 1.96442 0.00001 0.00007 0.00026 0.00032 1.96474 A6 1.88823 0.00005 0.00006 0.00071 0.00077 1.88900 A7 1.91627 0.00002 0.00004 -0.00008 -0.00004 1.91623 A8 1.85123 -0.00006 -0.00015 -0.00008 -0.00022 1.85100 A9 1.93854 0.00003 0.00001 0.00000 0.00000 1.93854 A10 1.90120 -0.00006 -0.00003 -0.00080 -0.00083 1.90037 A11 1.96441 0.00001 0.00007 0.00026 0.00033 1.96474 A12 1.88830 0.00005 0.00005 0.00067 0.00072 1.88903 A13 1.91627 0.00002 0.00004 -0.00008 -0.00004 1.91622 A14 1.85123 -0.00006 -0.00015 -0.00007 -0.00022 1.85102 A15 1.93854 0.00003 0.00001 0.00000 0.00000 1.93854 A16 1.99714 0.00003 0.00003 0.00021 0.00023 1.99738 A17 2.16442 0.00001 -0.00017 -0.00027 -0.00044 2.16398 A18 2.12162 -0.00004 0.00014 0.00007 0.00021 2.12183 A19 1.90636 0.00010 -0.00013 0.00097 0.00083 1.90719 A20 1.91158 0.00000 0.00006 -0.00024 -0.00018 1.91140 A21 1.98882 -0.00024 -0.00008 -0.00201 -0.00209 1.98673 A22 1.95317 -0.00002 -0.00011 0.00068 0.00057 1.95374 A23 1.87300 0.00007 0.00029 0.00056 0.00084 1.87384 A24 1.83078 0.00008 -0.00002 0.00002 0.00000 1.83078 A25 1.91158 0.00000 0.00006 -0.00023 -0.00018 1.91140 A26 1.90640 0.00010 -0.00013 0.00095 0.00082 1.90721 A27 1.98872 -0.00024 -0.00008 -0.00197 -0.00206 1.98667 A28 1.95316 -0.00002 -0.00011 0.00067 0.00056 1.95372 A29 1.83075 0.00009 -0.00001 0.00005 0.00004 1.83079 A30 1.87308 0.00007 0.00028 0.00051 0.00080 1.87388 A31 1.91178 0.00000 -0.00008 0.00027 0.00019 1.91197 A32 1.90685 -0.00006 -0.00011 -0.00028 -0.00039 1.90646 A33 1.90867 0.00004 0.00002 0.00022 0.00024 1.90891 A34 1.86488 -0.00001 0.00008 -0.00021 -0.00013 1.86475 A35 1.93409 0.00003 0.00001 0.00017 0.00018 1.93427 A36 1.93697 0.00000 0.00008 -0.00018 -0.00010 1.93687 A37 1.90866 0.00003 0.00002 0.00022 0.00025 1.90891 A38 1.91183 0.00000 -0.00008 0.00024 0.00016 1.91199 A39 1.90679 -0.00005 -0.00011 -0.00025 -0.00036 1.90643 A40 1.93411 0.00003 0.00001 0.00016 0.00017 1.93428 A41 1.93696 0.00000 0.00008 -0.00017 -0.00009 1.93687 A42 1.86489 -0.00001 0.00008 -0.00022 -0.00013 1.86476 A43 1.89576 -0.00013 -0.00010 0.00092 0.00082 1.89658 A44 1.89580 -0.00013 -0.00010 0.00090 0.00080 1.89659 A45 1.88331 0.00012 0.00012 0.00053 0.00064 1.88394 A46 1.90077 -0.00010 0.00011 -0.00089 -0.00078 1.90000 A47 1.92996 -0.00005 0.00010 -0.00007 0.00003 1.92999 A48 1.90085 -0.00011 0.00011 -0.00093 -0.00082 1.90003 A49 1.92993 -0.00005 0.00009 -0.00006 0.00003 1.92996 A50 1.91829 0.00019 -0.00051 0.00136 0.00085 1.91914 D1 -0.99566 -0.00003 0.00006 -0.00086 -0.00079 -0.99646 D2 -3.12522 -0.00002 -0.00001 -0.00034 -0.00034 -3.12556 D3 1.00935 -0.00010 -0.00010 -0.00101 -0.00110 1.00825 D4 2.14604 0.00001 0.00008 -0.00078 -0.00069 2.14535 D5 0.01649 0.00002 0.00001 -0.00026 -0.00024 0.01624 D6 -2.13213 -0.00007 -0.00008 -0.00093 -0.00100 -2.13313 D7 -0.00006 0.00000 0.00001 0.00009 0.00010 0.00003 D8 -3.14149 0.00004 0.00001 0.00007 0.00009 -3.14140 D9 3.14141 -0.00003 -0.00001 0.00000 0.00000 3.14141 D10 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 D11 3.08992 0.00005 -0.00024 0.00180 0.00156 3.09147 D12 0.94518 0.00001 -0.00006 0.00048 0.00042 0.94560 D13 -1.09908 0.00005 -0.00002 0.00187 0.00185 -1.09723 D14 -1.03482 0.00003 -0.00015 0.00151 0.00136 -1.03346 D15 3.10363 -0.00001 0.00003 0.00020 0.00023 3.10386 D16 1.05937 0.00004 0.00006 0.00159 0.00165 1.06102 D17 1.06106 0.00005 -0.00021 0.00142 0.00121 1.06226 D18 -1.08368 0.00000 -0.00003 0.00010 0.00008 -1.08361 D19 -3.12794 0.00005 0.00001 0.00149 0.00150 -3.12644 D20 -0.95604 0.00009 0.00009 0.00088 0.00097 -0.95506 D21 -3.07881 0.00004 0.00011 0.00040 0.00051 -3.07830 D22 1.16709 0.00008 0.00013 0.00066 0.00079 1.16788 D23 1.08161 0.00002 0.00000 0.00022 0.00022 1.08184 D24 -1.04117 -0.00004 0.00003 -0.00026 -0.00024 -1.04140 D25 -3.07845 0.00000 0.00004 0.00000 0.00004 -3.07841 D26 -3.12026 0.00002 -0.00004 0.00008 0.00004 -3.12023 D27 1.04014 -0.00004 -0.00001 -0.00041 -0.00042 1.03972 D28 -0.99714 0.00000 0.00000 -0.00015 -0.00015 -0.99729 D29 0.99580 0.00003 -0.00008 0.00072 0.00064 0.99644 D30 -2.14595 -0.00001 -0.00008 0.00073 0.00065 -2.14530 D31 3.12530 0.00001 -0.00001 0.00022 0.00022 3.12552 D32 -0.01646 -0.00002 -0.00001 0.00024 0.00023 -0.01623 D33 -1.00922 0.00010 0.00008 0.00086 0.00095 -1.00827 D34 2.13221 0.00007 0.00008 0.00088 0.00096 2.13317 D35 -0.94537 -0.00001 0.00005 -0.00044 -0.00039 -0.94576 D36 -3.09013 -0.00005 0.00024 -0.00174 -0.00150 -3.09163 D37 1.09879 -0.00005 0.00003 -0.00178 -0.00175 1.09705 D38 -3.10377 0.00000 -0.00004 -0.00018 -0.00022 -3.10399 D39 1.03466 -0.00003 0.00015 -0.00148 -0.00133 1.03333 D40 -1.05960 -0.00004 -0.00006 -0.00152 -0.00157 -1.06118 D41 1.08354 -0.00001 0.00002 -0.00009 -0.00007 1.08347 D42 -1.06122 -0.00005 0.00021 -0.00139 -0.00118 -1.06240 D43 3.12770 -0.00005 0.00000 -0.00142 -0.00143 3.12628 D44 3.07861 -0.00004 -0.00011 -0.00031 -0.00042 3.07818 D45 -1.16731 -0.00008 -0.00013 -0.00057 -0.00070 -1.16800 D46 0.95587 -0.00009 -0.00009 -0.00083 -0.00092 0.95495 D47 1.04101 0.00004 -0.00003 0.00033 0.00030 1.04131 D48 3.07828 0.00000 -0.00004 0.00007 0.00003 3.07831 D49 -1.08173 -0.00002 0.00000 -0.00019 -0.00019 -1.08192 D50 -1.04031 0.00004 0.00001 0.00047 0.00049 -1.03982 D51 0.99697 0.00000 0.00000 0.00021 0.00021 0.99718 D52 3.12014 -0.00002 0.00004 -0.00005 -0.00001 3.12014 D53 0.00011 0.00000 0.00001 -0.00001 0.00000 0.00011 D54 2.11688 0.00011 -0.00020 0.00148 0.00128 2.11815 D55 -2.14103 0.00023 0.00008 0.00244 0.00252 -2.13851 D56 -2.11660 -0.00011 0.00021 -0.00151 -0.00131 -2.11791 D57 0.00016 0.00000 0.00000 -0.00003 -0.00003 0.00013 D58 2.02544 0.00012 0.00028 0.00094 0.00121 2.02666 D59 2.14139 -0.00023 -0.00007 -0.00252 -0.00259 2.13880 D60 -2.02503 -0.00012 -0.00028 -0.00103 -0.00131 -2.02634 D61 0.00025 0.00000 0.00000 -0.00007 -0.00007 0.00018 D62 1.85510 -0.00004 -0.00011 0.00179 0.00168 1.85678 D63 -2.31522 -0.00002 -0.00012 0.00213 0.00201 -2.31321 D64 -0.23537 0.00004 -0.00012 0.00319 0.00307 -0.23230 D65 -1.85544 0.00005 0.00010 -0.00171 -0.00161 -1.85705 D66 0.23496 -0.00003 0.00012 -0.00307 -0.00295 0.23201 D67 2.31483 0.00002 0.00012 -0.00203 -0.00191 2.31293 D68 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D69 2.10938 0.00004 -0.00008 0.00052 0.00044 2.10982 D70 -2.10473 0.00005 0.00008 0.00025 0.00033 -2.10440 D71 -2.10912 -0.00004 0.00009 -0.00061 -0.00052 -2.10964 D72 0.00016 0.00000 0.00000 -0.00006 -0.00006 0.00010 D73 2.06924 0.00000 0.00016 -0.00034 -0.00018 2.06906 D74 2.10500 -0.00005 -0.00007 -0.00034 -0.00042 2.10459 D75 -2.06890 -0.00001 -0.00016 0.00020 0.00005 -2.06885 D76 0.00018 0.00000 0.00000 -0.00007 -0.00007 0.00011 D77 0.39275 -0.00004 0.00024 -0.00529 -0.00504 0.38770 D78 2.45359 -0.00016 0.00049 -0.00658 -0.00609 2.44750 D79 -1.72003 -0.00002 0.00000 -0.00551 -0.00551 -1.72553 D80 -0.39258 0.00004 -0.00024 0.00524 0.00500 -0.38758 D81 -2.45338 0.00015 -0.00049 0.00651 0.00602 -2.44736 D82 1.72021 0.00002 0.00001 0.00545 0.00546 1.72567 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.005546 0.001800 NO RMS Displacement 0.001231 0.001200 NO Predicted change in Energy=-5.028224D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141672 1.502971 0.016872 2 6 0 -2.036262 0.877479 -1.354439 3 6 0 -2.036002 3.466357 -1.355057 4 6 0 -2.141514 2.841542 0.016554 5 1 0 -2.210595 0.896195 0.914732 6 1 0 -2.210316 3.448758 0.914126 7 6 0 -3.202908 1.394905 -2.232614 8 1 0 -3.103425 0.984847 -3.245116 9 6 0 -3.202813 2.948737 -2.232909 10 1 0 -3.103414 3.358386 -3.245589 11 1 0 -2.054784 4.558938 -1.321046 12 1 0 -2.055260 -0.215083 -1.319906 13 6 0 -0.729520 2.949497 -2.026745 14 1 0 -0.663967 3.339065 -3.049672 15 1 0 0.134242 3.340913 -1.482771 16 6 0 -0.729640 1.393761 -2.026313 17 1 0 -0.664044 1.003615 -3.049016 18 1 0 0.134002 1.002514 -1.482026 19 8 0 -4.493121 1.028686 -1.750261 20 8 0 -4.492889 3.315313 -1.750469 21 6 0 -5.108509 2.172104 -1.191233 22 1 0 -6.171007 2.172167 -1.464128 23 1 0 -5.002023 2.172206 -0.096179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510909 0.000000 3 C 2.397548 2.588878 0.000000 4 C 1.338571 2.397550 1.510908 0.000000 5 H 1.085855 2.275935 3.433388 2.143798 0.000000 6 H 2.143796 3.433389 2.275936 1.085854 2.552563 7 C 2.489595 1.549188 2.534302 2.877164 3.337541 8 H 3.440056 2.173712 3.296908 3.874414 4.255507 9 C 2.877112 2.534297 1.549194 2.489564 3.886524 10 H 3.874424 3.296993 2.173738 3.440051 4.916073 11 H 3.337141 3.681658 1.093272 2.178565 4.294027 12 H 2.178566 1.093272 3.681658 3.337143 2.500535 13 C 2.874540 2.540242 1.557307 2.486052 3.880969 14 H 3.867627 3.288831 2.184125 3.439827 4.906747 15 H 3.287361 3.285737 2.177615 2.770634 4.150051 16 C 2.486034 1.557313 2.540240 2.874502 3.330247 17 H 3.439827 2.184143 3.288900 3.867636 4.256131 18 H 2.770531 2.177603 3.285660 3.287208 3.354532 19 O 2.979433 2.493129 3.483656 3.455161 3.511363 20 O 3.454894 3.483517 2.493082 2.979227 4.261959 21 C 3.272519 3.337872 3.337997 3.272607 3.802754 22 H 4.344736 4.334094 4.334177 4.344802 4.792906 23 H 2.939772 3.472070 3.472301 2.939937 3.231441 6 7 8 9 10 6 H 0.000000 7 C 3.886582 0.000000 8 H 4.916075 1.096907 0.000000 9 C 3.337499 1.553832 2.211630 0.000000 10 H 4.255469 2.211623 2.373539 1.096910 0.000000 11 H 2.500536 3.487155 4.192353 2.177662 2.498963 12 H 4.294027 2.177657 2.498983 3.487149 4.192441 13 C 3.330276 2.928615 3.313563 2.481871 2.699656 14 H 4.256162 3.300540 3.395805 2.695402 2.447377 15 H 3.354653 3.935198 4.374859 3.442738 3.686495 16 C 3.880927 2.481857 2.699545 2.928689 3.313787 17 H 4.906747 2.695450 2.447322 3.300739 3.396191 18 H 4.149877 3.442720 3.686425 3.935218 4.375059 19 O 4.262266 1.425282 2.041511 2.363142 3.097546 20 O 3.511127 2.363150 3.097685 1.425280 2.041539 21 C 3.802881 2.306475 3.106184 2.306496 3.106131 22 H 4.793001 3.162961 3.740549 3.162952 3.740434 23 H 3.231707 2.899200 3.863975 2.899271 3.864003 11 12 13 14 15 11 H 0.000000 12 H 4.774021 0.000000 13 C 2.201054 3.503109 0.000000 14 H 2.531919 4.190435 1.096558 0.000000 15 H 2.510294 4.179181 1.093251 1.758499 0.000000 16 C 3.503107 2.201058 1.555736 2.199041 2.198438 17 H 4.190509 2.531902 2.199041 2.335450 2.924610 18 H 4.179097 2.510317 2.198438 2.924677 2.338399 19 O 4.311890 2.770439 4.234460 4.657117 5.179810 20 O 2.770445 4.311741 3.791187 4.043406 4.634939 21 C 3.878023 3.877828 4.525259 4.956767 5.379363 22 H 4.760299 4.760161 5.525448 5.848341 6.412682 23 H 3.985349 3.984980 4.752426 5.376189 5.446993 16 17 18 19 20 16 C 0.000000 17 H 1.096557 0.000000 18 H 1.093252 1.758503 0.000000 19 O 3.791210 4.043417 4.634965 0.000000 20 O 4.234441 4.657276 5.179693 2.286627 0.000000 21 C 4.525226 4.956813 5.379258 1.413726 1.413739 22 H 5.525436 5.848421 6.412609 2.050542 2.050575 23 H 4.752331 5.376142 5.446788 2.074273 2.074268 21 22 23 21 C 0.000000 22 H 1.096985 0.000000 23 H 1.100219 1.799392 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 0.632164 -0.669096 1.480026 2 6 0 0.730609 -1.294429 0.108125 3 6 0 0.730728 1.294449 0.107797 4 6 0 0.632250 0.669475 1.479858 5 1 0 0.567856 -1.275977 2.378158 6 1 0 0.567996 1.276586 2.377837 7 6 0 -0.440530 -0.776967 -0.764027 8 1 0 -0.346193 -1.186906 -1.777070 9 6 0 -0.440519 0.776865 -0.764149 10 1 0 -0.346310 1.186633 -1.777276 11 1 0 0.712062 2.387026 0.142026 12 1 0 0.711845 -2.386996 0.142632 13 6 0 2.033794 0.777734 -0.570607 14 1 0 2.094106 1.167420 -1.593811 15 1 0 2.900299 1.169136 -0.031003 16 6 0 2.033758 -0.778002 -0.570349 17 1 0 2.094156 -1.168030 -1.593417 18 1 0 2.900187 -1.169264 -0.030520 19 8 0 -1.728246 -1.143309 -0.275139 20 8 0 -1.728136 1.143318 -0.275091 21 6 0 -2.340834 0.000014 0.287150 22 1 0 -3.404711 0.000050 0.019680 23 1 0 -2.228762 -0.000002 1.381647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404577 1.1625811 1.0598854 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9857155426 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= 225 RedAO= T EigKep= 8.42D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\endo\2hrc115_endoofb3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000431 -0.000002 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602490824 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 -0.000020164 0.000081167 0.000000288 2 6 0.000078903 -0.000026925 0.000010446 3 6 0.000076758 0.000026283 0.000009028 4 6 -0.000022264 -0.000081695 0.000000995 5 1 -0.000012482 -0.000040138 -0.000014145 6 1 -0.000011834 0.000040452 -0.000014240 7 6 0.000014065 0.000035376 -0.000162679 8 1 -0.000002375 0.000039432 0.000017816 9 6 0.000019123 -0.000035140 -0.000159529 10 1 -0.000002393 -0.000038505 0.000018931 11 1 -0.000004451 -0.000020351 -0.000017859 12 1 -0.000004360 0.000020193 -0.000018106 13 6 -0.000060091 -0.000030236 0.000036739 14 1 0.000010165 0.000025529 0.000016809 15 1 -0.000007773 0.000022967 -0.000015885 16 6 -0.000060910 0.000029763 0.000038379 17 1 0.000009571 -0.000026062 0.000016613 18 1 -0.000007547 -0.000022602 -0.000016735 19 8 0.000135047 -0.000118901 0.000138341 20 8 0.000127936 0.000115789 0.000136696 21 6 -0.000402650 0.000002186 0.000188586 22 1 0.000072584 0.000001285 -0.000085605 23 1 0.000075141 0.000000135 -0.000124883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402650 RMS 0.000079788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130427 RMS 0.000030951 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= -6.23D-06 DEPred=-5.03D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 8.4853D-01 5.2196D-02 Trust test= 1.24D+00 RLast= 1.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00757 0.01163 0.01621 Eigenvalues --- 0.01838 0.01963 0.02954 0.03160 0.03711 Eigenvalues --- 0.04262 0.04476 0.04611 0.04851 0.04894 Eigenvalues --- 0.04944 0.05014 0.05466 0.06528 0.06693 Eigenvalues --- 0.07439 0.07565 0.07740 0.07887 0.08381 Eigenvalues --- 0.08469 0.08778 0.09172 0.10135 0.10310 Eigenvalues --- 0.11743 0.12146 0.12536 0.15262 0.16000 Eigenvalues --- 0.16849 0.18524 0.21826 0.23955 0.24234 Eigenvalues --- 0.25532 0.25885 0.27242 0.28069 0.28797 Eigenvalues --- 0.29980 0.32759 0.32904 0.33015 0.33088 Eigenvalues --- 0.33190 0.33199 0.33357 0.33382 0.33881 Eigenvalues --- 0.34569 0.35566 0.35922 0.36214 0.37014 Eigenvalues --- 0.39066 0.39430 0.52099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.98137126D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36565 -0.32721 -0.06007 0.02162 Iteration 1 RMS(Cart)= 0.00113096 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85520 -0.00001 -0.00026 0.00006 -0.00021 2.85500 R2 2.52953 -0.00003 0.00003 0.00003 0.00006 2.52960 R3 2.05197 0.00001 -0.00014 0.00010 -0.00005 2.05192 R4 2.92754 0.00000 0.00022 -0.00002 0.00020 2.92774 R5 2.06598 -0.00002 0.00019 -0.00012 0.00007 2.06605 R6 2.94289 -0.00007 -0.00003 -0.00033 -0.00036 2.94254 R7 2.85520 -0.00001 -0.00026 0.00006 -0.00021 2.85500 R8 2.92755 -0.00001 0.00022 -0.00003 0.00019 2.92774 R9 2.06599 -0.00002 0.00019 -0.00013 0.00007 2.06605 R10 2.94288 -0.00007 -0.00003 -0.00032 -0.00035 2.94253 R11 2.05197 0.00001 -0.00014 0.00010 -0.00004 2.05192 R12 2.07285 -0.00003 0.00019 -0.00015 0.00004 2.07289 R13 2.93632 -0.00005 0.00071 -0.00047 0.00025 2.93656 R14 2.69339 0.00004 -0.00029 0.00001 -0.00027 2.69312 R15 2.07286 -0.00003 0.00019 -0.00015 0.00004 2.07290 R16 2.69339 0.00005 -0.00029 0.00002 -0.00027 2.69312 R17 2.07219 -0.00001 0.00010 -0.00007 0.00003 2.07222 R18 2.06595 -0.00001 0.00020 -0.00013 0.00008 2.06602 R19 2.93991 0.00002 -0.00023 0.00008 -0.00015 2.93976 R20 2.07219 0.00000 0.00010 -0.00006 0.00003 2.07222 R21 2.06595 -0.00001 0.00021 -0.00013 0.00008 2.06602 R22 2.67155 0.00013 0.00031 0.00011 0.00042 2.67197 R23 2.67158 0.00013 0.00030 0.00009 0.00039 2.67197 R24 2.07300 -0.00005 0.00012 -0.00012 0.00000 2.07300 R25 2.07911 -0.00012 0.00015 -0.00036 -0.00021 2.07890 A1 1.99738 0.00000 0.00005 -0.00004 0.00002 1.99739 A2 2.12183 -0.00004 -0.00006 -0.00010 -0.00016 2.12166 A3 2.16398 0.00004 0.00001 0.00014 0.00015 2.16413 A4 1.90041 -0.00003 -0.00027 -0.00031 -0.00058 1.89983 A5 1.96474 0.00001 0.00004 0.00016 0.00020 1.96495 A6 1.88900 0.00001 0.00021 0.00014 0.00035 1.88935 A7 1.91623 0.00000 -0.00006 -0.00013 -0.00019 1.91604 A8 1.85100 0.00002 0.00009 0.00014 0.00023 1.85124 A9 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93852 A10 1.90037 -0.00003 -0.00026 -0.00030 -0.00056 1.89981 A11 1.96474 0.00001 0.00004 0.00016 0.00020 1.96494 A12 1.88903 0.00001 0.00020 0.00014 0.00034 1.88937 A13 1.91622 0.00000 -0.00006 -0.00013 -0.00019 1.91604 A14 1.85102 0.00002 0.00009 0.00014 0.00023 1.85125 A15 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93852 A16 1.99738 0.00000 0.00005 -0.00004 0.00002 1.99739 A17 2.16398 0.00004 0.00001 0.00014 0.00015 2.16413 A18 2.12183 -0.00004 -0.00007 -0.00010 -0.00017 2.12166 A19 1.90719 0.00003 0.00045 0.00003 0.00049 1.90768 A20 1.91140 0.00000 -0.00014 0.00007 -0.00007 1.91133 A21 1.98673 -0.00006 -0.00064 -0.00048 -0.00112 1.98561 A22 1.95374 -0.00002 0.00032 -0.00037 -0.00004 1.95369 A23 1.87384 0.00002 -0.00002 0.00059 0.00057 1.87441 A24 1.83078 0.00003 0.00001 0.00015 0.00016 1.83094 A25 1.91140 0.00000 -0.00014 0.00007 -0.00007 1.91133 A26 1.90721 0.00003 0.00045 0.00002 0.00048 1.90769 A27 1.98667 -0.00006 -0.00063 -0.00046 -0.00109 1.98557 A28 1.95372 -0.00002 0.00032 -0.00036 -0.00004 1.95369 A29 1.83079 0.00003 0.00001 0.00014 0.00016 1.83095 A30 1.87388 0.00002 -0.00003 0.00058 0.00055 1.87443 A31 1.91197 -0.00001 0.00017 -0.00026 -0.00009 1.91188 A32 1.90646 -0.00001 0.00000 -0.00010 -0.00010 1.90635 A33 1.90891 0.00000 0.00006 0.00001 0.00007 1.90898 A34 1.86475 -0.00001 -0.00013 -0.00014 -0.00027 1.86448 A35 1.93427 0.00001 0.00005 0.00019 0.00024 1.93452 A36 1.93687 0.00002 -0.00014 0.00029 0.00015 1.93702 A37 1.90891 0.00000 0.00006 0.00000 0.00007 1.90898 A38 1.91199 -0.00001 0.00015 -0.00026 -0.00011 1.91188 A39 1.90643 -0.00001 0.00001 -0.00010 -0.00009 1.90635 A40 1.93428 0.00001 0.00004 0.00020 0.00024 1.93452 A41 1.93687 0.00002 -0.00014 0.00029 0.00015 1.93702 A42 1.86476 -0.00001 -0.00013 -0.00014 -0.00027 1.86448 A43 1.89658 0.00001 0.00044 0.00060 0.00104 1.89761 A44 1.89659 0.00001 0.00044 0.00059 0.00103 1.89762 A45 1.88394 -0.00005 0.00009 0.00008 0.00017 1.88411 A46 1.90000 0.00002 -0.00039 0.00042 0.00003 1.90003 A47 1.92999 -0.00004 -0.00011 -0.00056 -0.00066 1.92932 A48 1.90003 0.00001 -0.00040 0.00041 0.00001 1.90003 A49 1.92996 -0.00004 -0.00009 -0.00058 -0.00066 1.92930 A50 1.91914 0.00009 0.00086 0.00025 0.00111 1.92026 D1 -0.99646 -0.00002 -0.00037 -0.00014 -0.00050 -0.99696 D2 -3.12556 0.00000 -0.00012 0.00013 0.00001 -3.12555 D3 1.00825 -0.00001 -0.00029 -0.00006 -0.00034 1.00791 D4 2.14535 -0.00002 -0.00037 -0.00075 -0.00111 2.14424 D5 0.01624 0.00000 -0.00012 -0.00048 -0.00060 0.01565 D6 -2.13313 -0.00001 -0.00029 -0.00066 -0.00095 -2.13408 D7 0.00003 0.00000 0.00002 -0.00005 -0.00003 0.00000 D8 -3.14140 0.00000 0.00000 -0.00061 -0.00060 3.14118 D9 3.14141 0.00000 0.00002 0.00058 0.00060 -3.14118 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 3.09147 0.00001 0.00083 -0.00016 0.00067 3.09214 D12 0.94560 0.00002 0.00022 0.00023 0.00045 0.94606 D13 -1.09723 0.00002 0.00070 0.00030 0.00100 -1.09623 D14 -1.03346 0.00000 0.00065 -0.00024 0.00042 -1.03304 D15 3.10386 0.00000 0.00005 0.00016 0.00020 3.10406 D16 1.06102 0.00001 0.00053 0.00022 0.00075 1.06177 D17 1.06226 0.00000 0.00067 -0.00025 0.00042 1.06268 D18 -1.08361 0.00001 0.00006 0.00015 0.00020 -1.08340 D19 -3.12644 0.00001 0.00054 0.00021 0.00075 -3.12569 D20 -0.95506 0.00001 0.00026 0.00007 0.00033 -0.95473 D21 -3.07830 0.00000 0.00007 -0.00001 0.00006 -3.07825 D22 1.16788 0.00002 0.00013 0.00036 0.00050 1.16837 D23 1.08184 -0.00001 0.00009 -0.00014 -0.00005 1.08179 D24 -1.04140 -0.00002 -0.00010 -0.00022 -0.00032 -1.04173 D25 -3.07841 0.00000 -0.00003 0.00015 0.00012 -3.07829 D26 -3.12023 -0.00001 0.00006 -0.00022 -0.00015 -3.12038 D27 1.03972 -0.00002 -0.00013 -0.00030 -0.00043 1.03929 D28 -0.99729 0.00001 -0.00006 0.00007 0.00002 -0.99727 D29 0.99644 0.00002 0.00033 0.00020 0.00053 0.99697 D30 -2.14530 0.00002 0.00035 0.00074 0.00109 -2.14422 D31 3.12552 0.00000 0.00009 -0.00007 0.00003 3.12554 D32 -0.01623 0.00000 0.00011 0.00047 0.00058 -0.01565 D33 -1.00827 0.00001 0.00025 0.00012 0.00037 -1.00790 D34 2.13317 0.00001 0.00027 0.00066 0.00093 2.13409 D35 -0.94576 -0.00002 -0.00020 -0.00018 -0.00038 -0.94614 D36 -3.09163 -0.00001 -0.00081 0.00021 -0.00059 -3.09223 D37 1.09705 -0.00002 -0.00067 -0.00024 -0.00091 1.09614 D38 -3.10399 0.00000 -0.00004 -0.00010 -0.00014 -3.10412 D39 1.03333 0.00000 -0.00064 0.00029 -0.00035 1.03298 D40 -1.06118 -0.00001 -0.00050 -0.00016 -0.00067 -1.06185 D41 1.08347 -0.00001 -0.00005 -0.00009 -0.00014 1.08333 D42 -1.06240 0.00000 -0.00065 0.00030 -0.00035 -1.06276 D43 3.12628 -0.00001 -0.00052 -0.00015 -0.00067 3.12561 D44 3.07818 0.00000 -0.00003 0.00005 0.00002 3.07820 D45 -1.16800 -0.00002 -0.00010 -0.00032 -0.00042 -1.16842 D46 0.95495 -0.00001 -0.00023 -0.00003 -0.00026 0.95469 D47 1.04131 0.00002 0.00013 0.00026 0.00039 1.04170 D48 3.07831 0.00000 0.00006 -0.00011 -0.00005 3.07826 D49 -1.08192 0.00001 -0.00007 0.00018 0.00011 -1.08181 D50 -1.03982 0.00002 0.00015 0.00034 0.00049 -1.03933 D51 0.99718 -0.00001 0.00009 -0.00003 0.00005 0.99723 D52 3.12014 0.00001 -0.00005 0.00026 0.00021 3.12034 D53 0.00011 0.00000 -0.00001 -0.00005 -0.00005 0.00006 D54 2.11815 0.00002 0.00068 -0.00021 0.00047 2.11863 D55 -2.13851 0.00006 0.00081 0.00039 0.00119 -2.13731 D56 -2.11791 -0.00002 -0.00070 0.00011 -0.00059 -2.11850 D57 0.00013 0.00000 -0.00001 -0.00005 -0.00006 0.00007 D58 2.02666 0.00003 0.00012 0.00054 0.00066 2.02731 D59 2.13880 -0.00006 -0.00085 -0.00049 -0.00134 2.13746 D60 -2.02634 -0.00004 -0.00015 -0.00065 -0.00081 -2.02715 D61 0.00018 0.00000 -0.00003 -0.00006 -0.00009 0.00009 D62 1.85678 0.00002 0.00080 0.00200 0.00280 1.85958 D63 -2.31321 0.00003 0.00095 0.00215 0.00311 -2.31011 D64 -0.23230 0.00003 0.00132 0.00208 0.00341 -0.22889 D65 -1.85705 -0.00002 -0.00076 -0.00190 -0.00267 -1.85971 D66 0.23201 -0.00003 -0.00128 -0.00198 -0.00326 0.22874 D67 2.31293 -0.00003 -0.00091 -0.00205 -0.00296 2.30996 D68 0.00008 0.00000 -0.00001 -0.00004 -0.00005 0.00003 D69 2.10982 0.00000 0.00025 -0.00023 0.00001 2.10984 D70 -2.10440 0.00000 0.00002 -0.00010 -0.00008 -2.10448 D71 -2.10964 0.00000 -0.00029 0.00016 -0.00013 -2.10977 D72 0.00010 0.00000 -0.00003 -0.00004 -0.00007 0.00003 D73 2.06906 0.00000 -0.00026 0.00010 -0.00016 2.06890 D74 2.10459 0.00000 -0.00006 0.00002 -0.00004 2.10455 D75 -2.06885 0.00000 0.00020 -0.00018 0.00002 -2.06883 D76 0.00011 0.00000 -0.00003 -0.00004 -0.00007 0.00004 D77 0.38770 -0.00007 -0.00223 -0.00352 -0.00575 0.38195 D78 2.44750 -0.00007 -0.00287 -0.00276 -0.00563 2.44187 D79 -1.72553 0.00003 -0.00212 -0.00253 -0.00465 -1.73018 D80 -0.38758 0.00007 0.00221 0.00348 0.00569 -0.38189 D81 -2.44736 0.00007 0.00285 0.00271 0.00556 -2.44181 D82 1.72567 -0.00003 0.00209 0.00250 0.00459 1.73026 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.007591 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-1.390324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141333 1.502938 0.016663 2 6 0 -2.035561 0.877473 -1.354511 3 6 0 -2.035339 3.466343 -1.355121 4 6 0 -2.141216 2.841542 0.016348 5 1 0 -2.211021 0.896039 0.914352 6 1 0 -2.210799 3.448875 0.913752 7 6 0 -3.202791 1.394819 -2.232141 8 1 0 -3.104403 0.984777 -3.244779 9 6 0 -3.202688 2.948781 -2.232469 10 1 0 -3.104315 3.358376 -3.245291 11 1 0 -2.054122 4.558966 -1.321311 12 1 0 -2.054528 -0.215131 -1.320188 13 6 0 -0.729189 2.949467 -2.027010 14 1 0 -0.663781 3.339314 -3.049856 15 1 0 0.134679 3.341034 -1.483230 16 6 0 -0.729308 1.393811 -2.026621 17 1 0 -0.663924 1.003439 -3.049268 18 1 0 0.134478 1.002385 -1.482610 19 8 0 -4.491937 1.028438 -1.747494 20 8 0 -4.491739 3.315550 -1.747860 21 6 0 -5.109557 2.172139 -1.190948 22 1 0 -6.171005 2.172184 -1.467894 23 1 0 -5.006040 2.172318 -0.095722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510799 0.000000 3 C 2.397495 2.588870 0.000000 4 C 1.338604 2.397496 1.510799 0.000000 5 H 1.085831 2.275713 3.433342 2.143891 0.000000 6 H 2.143890 3.433341 2.275714 1.085831 2.552836 7 C 2.489077 1.549292 2.534427 2.876743 3.336586 8 H 3.439913 2.174178 3.297252 3.874307 4.254924 9 C 2.876722 2.534426 1.549294 2.489056 3.885825 10 H 3.874317 3.297297 2.174192 3.439908 4.915660 11 H 3.337227 3.681689 1.093307 2.178637 4.294163 12 H 2.178639 1.093307 3.681689 3.337228 2.500471 13 C 2.874578 2.540083 1.557121 2.486117 3.881237 14 H 3.867684 3.288866 2.183904 3.439797 4.906984 15 H 3.287629 3.285672 2.177405 2.770906 4.150748 16 C 2.486108 1.557124 2.540082 2.874566 3.330551 17 H 3.439793 2.183909 3.288891 3.867689 4.256211 18 H 2.770864 2.177402 3.285642 3.287576 3.355309 19 O 2.977035 2.492190 3.483132 3.453169 3.507924 20 O 3.453044 3.483067 2.492164 2.976923 4.259470 21 C 3.273608 3.339516 3.339571 3.273639 3.802925 22 H 4.346269 4.334863 4.334893 4.346288 4.794280 23 H 2.944018 3.476337 3.476442 2.944085 3.234389 6 7 8 9 10 6 H 0.000000 7 C 3.885850 0.000000 8 H 4.915657 1.096928 0.000000 9 C 3.336561 1.553962 2.211728 0.000000 10 H 4.254903 2.211725 2.373599 1.096930 0.000000 11 H 2.500471 3.487245 4.192570 2.177638 2.499204 12 H 4.294164 2.177637 2.499214 3.487243 4.192616 13 C 3.330564 2.928774 3.314303 2.482018 2.700489 14 H 4.256226 3.300954 3.396833 2.695680 2.448421 15 H 3.355357 3.935394 4.375688 3.442853 3.687308 16 C 3.881223 2.482007 2.700425 2.928808 3.314413 17 H 4.906985 2.695686 2.448369 3.301036 3.397008 18 H 4.150685 3.442843 3.687262 3.935406 4.375788 19 O 4.259616 1.425137 2.041819 2.363277 3.097983 20 O 3.507797 2.363287 3.098060 1.425138 2.041832 21 C 3.802974 2.307394 3.106235 2.307399 3.106200 22 H 4.794310 3.162067 3.737821 3.162054 3.737750 23 H 3.234502 2.901809 3.865623 2.901837 3.865627 11 12 13 14 15 11 H 0.000000 12 H 4.774097 0.000000 13 C 2.200897 3.502970 0.000000 14 H 2.531496 4.190467 1.096574 0.000000 15 H 2.510065 4.179177 1.093292 1.758368 0.000000 16 C 3.502970 2.200898 1.555656 2.199156 2.198504 17 H 4.190496 2.531484 2.199157 2.335875 2.924823 18 H 4.179145 2.510075 2.198504 2.924845 2.338649 19 O 4.311519 2.769480 4.234000 4.657368 5.179141 20 O 2.769476 4.311451 3.790610 4.043392 4.634050 21 C 3.879384 3.879299 4.526684 4.958101 5.380869 22 H 4.760981 4.760932 5.525409 5.847591 6.413119 23 H 3.988981 3.988816 4.756604 5.379963 5.451427 16 17 18 19 20 16 C 0.000000 17 H 1.096573 0.000000 18 H 1.093292 1.758370 0.000000 19 O 3.790618 4.043380 4.634065 0.000000 20 O 4.233991 4.657433 5.179090 2.287112 0.000000 21 C 4.526669 4.958111 5.380827 1.413948 1.413945 22 H 5.525406 5.847619 6.413093 2.050756 2.050757 23 H 4.756562 5.379933 5.451341 2.073912 2.073896 21 22 23 21 C 0.000000 22 H 1.096983 0.000000 23 H 1.100107 1.800001 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 0.631103 -0.669201 1.479783 2 6 0 0.730930 -1.294429 0.108055 3 6 0 0.730981 1.294441 0.107879 4 6 0 0.631132 0.669403 1.479692 5 1 0 0.565374 -1.276255 2.377666 6 1 0 0.565427 1.276581 2.377493 7 6 0 -0.440153 -0.777013 -0.764385 8 1 0 -0.346158 -1.186878 -1.777512 9 6 0 -0.440152 0.776949 -0.764452 10 1 0 -0.346227 1.186721 -1.777626 11 1 0 0.712275 2.387057 0.141954 12 1 0 0.712184 -2.387040 0.142277 13 6 0 2.034220 0.777763 -0.569791 14 1 0 2.095138 1.167787 -1.592848 15 1 0 2.900427 1.169296 -0.029721 16 6 0 2.034204 -0.777892 -0.569663 17 1 0 2.095149 -1.168088 -1.592651 18 1 0 2.900382 -1.169352 -0.029493 19 8 0 -1.727147 -1.143559 -0.274178 20 8 0 -1.727099 1.143553 -0.274161 21 6 0 -2.342407 0.000007 0.285251 22 1 0 -3.405053 0.000030 0.012940 23 1 0 -2.234110 0.000010 1.380014 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0408029 1.1627144 1.0598063 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9927038937 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\endo\2hrc115_endoofb3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000221 -0.000007 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602492625 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 -0.000016014 0.000113305 0.000035673 2 6 0.000014483 -0.000037005 -0.000092595 3 6 0.000012166 0.000036804 -0.000092973 4 6 -0.000014453 -0.000113525 0.000036279 5 1 -0.000004056 -0.000029787 0.000010860 6 1 -0.000003940 0.000029954 0.000010821 7 6 0.000035039 0.000151778 -0.000034392 8 1 0.000003005 0.000026734 0.000024476 9 6 0.000038271 -0.000150182 -0.000033776 10 1 0.000003159 -0.000026283 0.000024979 11 1 -0.000002789 -0.000043111 0.000002774 12 1 -0.000002948 0.000043071 0.000002703 13 6 0.000020057 0.000022259 0.000025443 14 1 0.000003637 -0.000002845 0.000009806 15 1 -0.000014742 -0.000007530 -0.000019777 16 6 0.000019431 -0.000022652 0.000026349 17 1 0.000003795 0.000002883 0.000009599 18 1 -0.000014672 0.000007509 -0.000020107 19 8 -0.000054343 -0.000087483 0.000071727 20 8 -0.000053470 0.000088525 0.000067597 21 6 0.000007086 -0.000000725 -0.000001190 22 1 0.000043365 -0.000000606 -0.000008785 23 1 -0.000022069 -0.000001091 -0.000055491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151778 RMS 0.000046536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104756 RMS 0.000020127 Search for a local minimum. Step number 6 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 6 DE= -1.80D-06 DEPred=-1.39D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 8.4853D-01 4.7941D-02 Trust test= 1.30D+00 RLast= 1.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00533 0.00626 0.01164 0.01621 Eigenvalues --- 0.01838 0.01963 0.03045 0.03159 0.03710 Eigenvalues --- 0.04261 0.04474 0.04635 0.04842 0.04896 Eigenvalues --- 0.04943 0.05012 0.05491 0.06528 0.06848 Eigenvalues --- 0.07468 0.07566 0.07741 0.07926 0.08386 Eigenvalues --- 0.08444 0.08791 0.09204 0.10140 0.10551 Eigenvalues --- 0.11743 0.12144 0.12692 0.15072 0.16000 Eigenvalues --- 0.16843 0.18527 0.21886 0.24145 0.24234 Eigenvalues --- 0.25532 0.25927 0.27406 0.28069 0.28643 Eigenvalues --- 0.30318 0.32854 0.32904 0.33015 0.33159 Eigenvalues --- 0.33193 0.33201 0.33378 0.33382 0.33914 Eigenvalues --- 0.34335 0.35750 0.35935 0.36214 0.36949 Eigenvalues --- 0.39071 0.39674 0.52444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.42376572D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36414 -0.41919 0.04358 0.01191 -0.00043 Iteration 1 RMS(Cart)= 0.00070024 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85500 0.00005 -0.00002 0.00014 0.00012 2.85511 R2 2.52960 -0.00007 0.00000 -0.00009 -0.00009 2.52951 R3 2.05192 0.00003 0.00001 0.00004 0.00004 2.05196 R4 2.92774 -0.00001 0.00002 -0.00002 0.00000 2.92774 R5 2.06605 -0.00004 -0.00001 -0.00007 -0.00008 2.06597 R6 2.94254 -0.00001 -0.00013 0.00004 -0.00009 2.94244 R7 2.85500 0.00005 -0.00002 0.00014 0.00012 2.85512 R8 2.92774 -0.00001 0.00002 -0.00002 0.00000 2.92774 R9 2.06605 -0.00004 -0.00001 -0.00007 -0.00008 2.06597 R10 2.94253 -0.00001 -0.00013 0.00004 -0.00009 2.94244 R11 2.05192 0.00003 0.00001 0.00004 0.00004 2.05197 R12 2.07289 -0.00003 -0.00003 -0.00002 -0.00004 2.07285 R13 2.93656 -0.00010 -0.00004 -0.00037 -0.00041 2.93615 R14 2.69312 0.00007 0.00001 0.00001 0.00001 2.69313 R15 2.07290 -0.00003 -0.00003 -0.00002 -0.00005 2.07285 R16 2.69312 0.00007 0.00001 0.00001 0.00001 2.69313 R17 2.07222 -0.00001 0.00000 0.00000 0.00000 2.07222 R18 2.06602 -0.00002 0.00000 -0.00004 -0.00003 2.06599 R19 2.93976 -0.00001 -0.00003 -0.00007 -0.00010 2.93966 R20 2.07222 -0.00001 0.00000 0.00000 0.00000 2.07222 R21 2.06602 -0.00002 0.00000 -0.00004 -0.00003 2.06599 R22 2.67197 0.00000 0.00016 -0.00005 0.00011 2.67209 R23 2.67197 0.00000 0.00015 -0.00004 0.00011 2.67208 R24 2.07300 -0.00004 -0.00005 -0.00004 -0.00008 2.07291 R25 2.07890 -0.00006 -0.00014 -0.00001 -0.00015 2.07875 A1 1.99739 -0.00001 -0.00001 -0.00006 -0.00007 1.99733 A2 2.12166 -0.00002 -0.00010 -0.00001 -0.00011 2.12155 A3 2.16413 0.00002 0.00011 0.00007 0.00018 2.16431 A4 1.89983 -0.00002 -0.00017 -0.00016 -0.00033 1.89950 A5 1.96495 0.00000 0.00006 -0.00010 -0.00004 1.96491 A6 1.88935 0.00001 0.00009 0.00010 0.00019 1.88954 A7 1.91604 0.00000 -0.00006 0.00000 -0.00007 1.91597 A8 1.85124 0.00002 0.00009 0.00017 0.00026 1.85150 A9 1.93852 -0.00001 -0.00001 0.00001 0.00000 1.93852 A10 1.89981 -0.00002 -0.00016 -0.00015 -0.00031 1.89949 A11 1.96494 0.00000 0.00006 -0.00010 -0.00004 1.96490 A12 1.88937 0.00001 0.00009 0.00009 0.00017 1.88954 A13 1.91604 0.00000 -0.00006 0.00000 -0.00006 1.91597 A14 1.85125 0.00002 0.00009 0.00017 0.00025 1.85150 A15 1.93852 -0.00001 -0.00001 0.00001 0.00000 1.93852 A16 1.99739 -0.00001 -0.00001 -0.00006 -0.00007 1.99733 A17 2.16413 0.00002 0.00011 0.00007 0.00018 2.16431 A18 2.12166 -0.00002 -0.00010 -0.00001 -0.00011 2.12155 A19 1.90768 0.00000 0.00013 -0.00001 0.00012 1.90780 A20 1.91133 0.00001 -0.00001 0.00002 0.00001 1.91134 A21 1.98561 -0.00002 -0.00033 -0.00010 -0.00043 1.98518 A22 1.95369 -0.00001 -0.00003 -0.00010 -0.00013 1.95356 A23 1.87441 0.00000 0.00017 -0.00001 0.00016 1.87457 A24 1.83094 0.00003 0.00007 0.00020 0.00026 1.83120 A25 1.91133 0.00001 -0.00001 0.00002 0.00001 1.91135 A26 1.90769 0.00000 0.00013 -0.00001 0.00011 1.90780 A27 1.98557 -0.00002 -0.00032 -0.00008 -0.00041 1.98517 A28 1.95369 -0.00001 -0.00003 -0.00009 -0.00013 1.95356 A29 1.83095 0.00002 0.00007 0.00019 0.00025 1.83120 A30 1.87443 0.00000 0.00016 -0.00001 0.00015 1.87458 A31 1.91188 0.00000 -0.00005 0.00006 0.00001 1.91189 A32 1.90635 0.00001 -0.00004 0.00012 0.00009 1.90644 A33 1.90898 -0.00001 0.00001 -0.00005 -0.00003 1.90894 A34 1.86448 0.00000 -0.00010 0.00000 -0.00010 1.86438 A35 1.93452 0.00000 0.00009 -0.00009 0.00000 1.93452 A36 1.93702 0.00001 0.00008 -0.00005 0.00003 1.93705 A37 1.90898 -0.00001 0.00001 -0.00004 -0.00003 1.90894 A38 1.91188 0.00000 -0.00005 0.00006 0.00001 1.91189 A39 1.90635 0.00001 -0.00003 0.00013 0.00009 1.90644 A40 1.93452 0.00000 0.00009 -0.00009 0.00000 1.93452 A41 1.93702 0.00001 0.00008 -0.00005 0.00003 1.93705 A42 1.86448 -0.00001 -0.00010 0.00000 -0.00010 1.86438 A43 1.89761 -0.00004 0.00028 -0.00013 0.00015 1.89776 A44 1.89762 -0.00004 0.00028 -0.00013 0.00015 1.89777 A45 1.88411 0.00004 0.00004 0.00044 0.00048 1.88459 A46 1.90003 -0.00001 0.00003 -0.00024 -0.00020 1.89983 A47 1.92932 -0.00001 -0.00024 0.00012 -0.00012 1.92920 A48 1.90003 -0.00001 0.00002 -0.00022 -0.00020 1.89984 A49 1.92930 0.00000 -0.00025 0.00014 -0.00010 1.92920 A50 1.92026 0.00000 0.00039 -0.00024 0.00015 1.92041 D1 -0.99696 -0.00001 -0.00013 -0.00016 -0.00029 -0.99725 D2 -3.12555 0.00000 0.00003 0.00002 0.00005 -3.12550 D3 1.00791 0.00001 -0.00007 0.00001 -0.00006 1.00785 D4 2.14424 -0.00001 -0.00034 -0.00015 -0.00049 2.14375 D5 0.01565 0.00000 -0.00018 0.00004 -0.00015 0.01550 D6 -2.13408 0.00001 -0.00028 0.00002 -0.00026 -2.13434 D7 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00002 D8 3.14118 0.00000 -0.00021 0.00001 -0.00020 3.14098 D9 -3.14118 0.00000 0.00020 0.00001 0.00022 -3.14096 D10 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D11 3.09214 0.00001 0.00018 0.00007 0.00025 3.09239 D12 0.94606 0.00002 0.00014 0.00019 0.00032 0.94638 D13 -1.09623 0.00000 0.00026 -0.00001 0.00025 -1.09597 D14 -1.03304 -0.00001 0.00010 -0.00016 -0.00006 -1.03310 D15 3.10406 0.00000 0.00006 -0.00005 0.00001 3.10407 D16 1.06177 -0.00002 0.00019 -0.00024 -0.00006 1.06172 D17 1.06268 -0.00001 0.00011 -0.00005 0.00005 1.06274 D18 -1.08340 0.00000 0.00007 0.00006 0.00013 -1.08327 D19 -3.12569 -0.00002 0.00019 -0.00013 0.00006 -3.12563 D20 -0.95473 -0.00001 0.00007 -0.00004 0.00003 -0.95471 D21 -3.07825 0.00000 -0.00002 0.00006 0.00004 -3.07821 D22 1.16837 0.00000 0.00015 -0.00005 0.00011 1.16848 D23 1.08179 -0.00002 -0.00004 -0.00009 -0.00013 1.08166 D24 -1.04173 -0.00001 -0.00013 0.00001 -0.00012 -1.04185 D25 -3.07829 -0.00001 0.00005 -0.00010 -0.00005 -3.07834 D26 -3.12038 -0.00001 -0.00007 0.00001 -0.00005 -3.12043 D27 1.03929 0.00000 -0.00015 0.00011 -0.00004 1.03925 D28 -0.99727 0.00000 0.00002 0.00001 0.00003 -0.99725 D29 0.99697 0.00001 0.00015 0.00012 0.00026 0.99723 D30 -2.14422 0.00001 0.00034 0.00014 0.00047 -2.14375 D31 3.12554 0.00000 -0.00001 -0.00005 -0.00006 3.12548 D32 -0.01565 0.00000 0.00018 -0.00004 0.00014 -0.01550 D33 -1.00790 -0.00001 0.00008 -0.00005 0.00003 -1.00787 D34 2.13409 -0.00001 0.00027 -0.00003 0.00024 2.13434 D35 -0.94614 -0.00002 -0.00012 -0.00016 -0.00027 -0.94641 D36 -3.09223 -0.00001 -0.00016 -0.00004 -0.00020 -3.09242 D37 1.09614 0.00000 -0.00024 0.00004 -0.00020 1.09594 D38 -3.10412 0.00000 -0.00004 0.00006 0.00002 -3.10410 D39 1.03298 0.00001 -0.00008 0.00018 0.00010 1.03308 D40 -1.06185 0.00002 -0.00016 0.00026 0.00010 -1.06175 D41 1.08333 0.00000 -0.00005 -0.00004 -0.00009 1.08324 D42 -1.06276 0.00001 -0.00009 0.00007 -0.00001 -1.06277 D43 3.12561 0.00002 -0.00017 0.00015 -0.00002 3.12559 D44 3.07820 0.00000 0.00004 -0.00004 -0.00001 3.07819 D45 -1.16842 0.00000 -0.00013 0.00006 -0.00007 -1.16849 D46 0.95469 0.00001 -0.00005 0.00005 0.00000 0.95469 D47 1.04170 0.00001 0.00014 0.00000 0.00014 1.04184 D48 3.07826 0.00001 -0.00003 0.00011 0.00008 3.07833 D49 -1.08181 0.00002 0.00005 0.00009 0.00015 -1.08167 D50 -1.03933 0.00000 0.00017 -0.00011 0.00007 -1.03927 D51 0.99723 0.00000 0.00000 0.00000 0.00000 0.99723 D52 3.12034 0.00001 0.00008 -0.00001 0.00007 3.12042 D53 0.00006 0.00000 -0.00002 -0.00001 -0.00003 0.00002 D54 2.11863 0.00000 0.00012 -0.00008 0.00004 2.11867 D55 -2.13731 0.00001 0.00033 -0.00003 0.00030 -2.13702 D56 -2.11850 0.00000 -0.00016 0.00005 -0.00011 -2.11861 D57 0.00007 0.00000 -0.00002 -0.00001 -0.00004 0.00003 D58 2.02731 0.00001 0.00019 0.00003 0.00022 2.02754 D59 2.13746 -0.00001 -0.00038 -0.00001 -0.00038 2.13708 D60 -2.02715 -0.00001 -0.00024 -0.00007 -0.00031 -2.02747 D61 0.00009 0.00000 -0.00003 -0.00003 -0.00005 0.00004 D62 1.85958 0.00002 0.00084 0.00090 0.00174 1.86132 D63 -2.31011 0.00001 0.00091 0.00082 0.00173 -2.30837 D64 -0.22889 0.00001 0.00099 0.00080 0.00179 -0.22710 D65 -1.85971 -0.00002 -0.00080 -0.00086 -0.00166 -1.86137 D66 0.22874 -0.00001 -0.00094 -0.00076 -0.00170 0.22704 D67 2.30996 -0.00001 -0.00087 -0.00078 -0.00165 2.30831 D68 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 D69 2.10984 -0.00001 -0.00001 -0.00001 -0.00003 2.10981 D70 -2.10448 -0.00001 -0.00003 -0.00010 -0.00013 -2.10461 D71 -2.10977 0.00001 -0.00002 0.00000 -0.00002 -2.10979 D72 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00001 D73 2.06890 0.00000 -0.00003 -0.00010 -0.00013 2.06877 D74 2.10455 0.00001 0.00000 0.00009 0.00009 2.10463 D75 -2.06883 0.00000 0.00000 0.00008 0.00008 -2.06875 D76 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00001 D77 0.38195 -0.00001 -0.00167 -0.00126 -0.00293 0.37902 D78 2.44187 -0.00001 -0.00160 -0.00141 -0.00301 2.43887 D79 -1.73018 -0.00002 -0.00124 -0.00178 -0.00302 -1.73321 D80 -0.38189 0.00001 0.00165 0.00124 0.00289 -0.37900 D81 -2.44181 0.00001 0.00157 0.00140 0.00297 -2.43883 D82 1.73026 0.00002 0.00122 0.00175 0.00297 1.73323 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005357 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-2.954711D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141043 1.502953 0.016702 2 6 0 -2.035202 0.877561 -1.354569 3 6 0 -2.034994 3.466248 -1.355173 4 6 0 -2.140924 2.841511 0.016391 5 1 0 -2.210947 0.895879 0.914283 6 1 0 -2.210722 3.449014 0.913690 7 6 0 -3.202809 1.394919 -2.231690 8 1 0 -3.104937 0.985007 -3.244405 9 6 0 -3.202697 2.948663 -2.232036 10 1 0 -3.104800 3.358109 -3.244938 11 1 0 -2.053839 4.558828 -1.321398 12 1 0 -2.054219 -0.215001 -1.320287 13 6 0 -0.728948 2.949446 -2.027205 14 1 0 -0.663661 3.339309 -3.050052 15 1 0 0.135014 3.341032 -1.483626 16 6 0 -0.729066 1.393844 -2.026833 17 1 0 -0.663827 1.003483 -3.049493 18 1 0 0.134830 1.002386 -1.483057 19 8 0 -4.491491 1.028190 -1.746055 20 8 0 -4.491309 3.315794 -1.746515 21 6 0 -5.110096 2.172154 -1.190996 22 1 0 -6.170878 2.172177 -1.470311 23 1 0 -5.008875 2.172366 -0.095635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510862 0.000000 3 C 2.397460 2.588687 0.000000 4 C 1.338557 2.397459 1.510862 0.000000 5 H 1.085853 2.275722 3.433392 2.143967 0.000000 6 H 2.143967 3.433392 2.275723 1.085853 2.553135 7 C 2.488832 1.549293 2.534260 2.876473 3.336162 8 H 3.439794 2.174250 3.297049 3.874109 4.254628 9 C 2.876458 2.534257 1.549294 2.488829 3.885462 10 H 3.874110 3.297068 2.174257 3.439797 4.915351 11 H 3.337138 3.681464 1.093265 2.178634 4.294200 12 H 2.178634 1.093265 3.681464 3.337138 2.500385 13 C 2.874702 2.539970 1.557071 2.486285 3.881470 14 H 3.867796 3.288768 2.183869 3.439940 4.907178 15 H 3.287850 3.285602 2.177410 2.771185 4.151177 16 C 2.486287 1.557074 2.539967 2.874691 3.330782 17 H 3.439941 2.183871 3.288774 3.867791 4.256370 18 H 2.771181 2.177413 3.285590 3.287823 3.355779 19 O 2.976125 2.491849 3.483000 3.452465 3.506536 20 O 3.452402 3.482969 2.491841 2.976087 4.258625 21 C 3.274392 3.340315 3.340342 3.274417 3.803439 22 H 4.347257 4.335118 4.335137 4.347278 4.795444 23 H 2.947065 3.479104 3.479156 2.947108 3.236936 6 7 8 9 10 6 H 0.000000 7 C 3.885480 0.000000 8 H 4.915354 1.096904 0.000000 9 C 3.336159 1.553744 2.211424 0.000000 10 H 4.254624 2.211423 2.373101 1.096905 0.000000 11 H 2.500384 3.486987 4.192250 2.177559 2.499250 12 H 4.294200 2.177558 2.499252 3.486984 4.192269 13 C 3.330779 2.928883 3.314501 2.482214 2.700843 14 H 4.256370 3.301157 3.397108 2.696008 2.448979 15 H 3.355780 3.935481 4.375897 3.443019 3.687670 16 C 3.881456 2.482210 2.700813 2.928894 3.314548 17 H 4.907171 2.696007 2.448949 3.301185 3.397178 18 H 4.151144 3.443016 3.687647 3.935485 4.375941 19 O 4.258702 1.425144 2.041924 2.363342 3.098077 20 O 3.506496 2.363343 3.098108 1.425145 2.041928 21 C 3.803478 2.307571 3.105877 2.307575 3.105862 22 H 4.795478 3.161212 3.735877 3.161211 3.735849 23 H 3.237009 2.903279 3.866465 2.903296 3.866471 11 12 13 14 15 11 H 0.000000 12 H 4.773829 0.000000 13 C 2.200821 3.502828 0.000000 14 H 2.531416 4.190330 1.096573 0.000000 15 H 2.510064 4.179090 1.093274 1.758287 0.000000 16 C 3.502826 2.200823 1.555602 2.199111 2.198465 17 H 4.190337 2.531412 2.199110 2.335827 2.924760 18 H 4.179077 2.510072 2.198465 2.924768 2.338646 19 O 4.311367 2.768953 4.234029 4.657678 5.179060 20 O 2.768956 4.311333 3.790562 4.043595 4.633855 21 C 3.879938 3.879898 4.527459 4.958742 5.381736 22 H 4.761122 4.761093 5.525295 5.846984 6.413320 23 H 3.991232 3.991150 4.759474 5.382492 5.454529 16 17 18 19 20 16 C 0.000000 17 H 1.096572 0.000000 18 H 1.093274 1.758287 0.000000 19 O 3.790565 4.043585 4.633862 0.000000 20 O 4.234022 4.657699 5.179037 2.287604 0.000000 21 C 4.527451 4.958741 5.381719 1.414007 1.414005 22 H 5.525291 5.846989 6.413308 2.050629 2.050634 23 H 4.759452 5.382472 5.454492 2.073815 2.073814 21 22 23 21 C 0.000000 22 H 1.096939 0.000000 23 H 1.100028 1.799996 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 0.630747 -0.669237 1.479748 2 6 0 0.731107 -1.294342 0.107933 3 6 0 0.731137 1.294345 0.107858 4 6 0 0.630775 0.669321 1.479710 5 1 0 0.564500 -1.276499 2.377479 6 1 0 0.564550 1.276636 2.377407 7 6 0 -0.440058 -0.776884 -0.764372 8 1 0 -0.346238 -1.186582 -1.777558 9 6 0 -0.440052 0.776860 -0.764401 10 1 0 -0.346264 1.186519 -1.777605 11 1 0 0.712354 2.386917 0.141932 12 1 0 0.712302 -2.386912 0.142068 13 6 0 2.034501 0.777770 -0.569535 14 1 0 2.095642 1.167847 -1.592556 15 1 0 2.900619 1.169305 -0.029360 16 6 0 2.034490 -0.777832 -0.569481 17 1 0 2.095636 -1.167980 -1.592475 18 1 0 2.900595 -1.169341 -0.029268 19 8 0 -1.726749 -1.143801 -0.273626 20 8 0 -1.726724 1.143803 -0.273619 21 6 0 -2.343191 0.000008 0.284154 22 1 0 -3.405089 0.000015 0.009113 23 1 0 -2.237559 0.000002 1.379098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410144 1.1626814 1.0597012 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9904192433 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\endo\2hrc115_endoofb3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000088 -0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602493012 A.U. after 7 cycles NFock= 7 Conv=0.33D-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 -0.000000448 0.000041553 0.000021188 2 6 -0.000001469 -0.000024742 -0.000056856 3 6 -0.000001711 0.000024630 -0.000056331 4 6 -0.000002490 -0.000041346 0.000020981 5 1 -0.000001165 -0.000010160 0.000004407 6 1 -0.000001384 0.000010148 0.000004324 7 6 0.000052151 0.000078544 -0.000014855 8 1 0.000008473 0.000007609 0.000004866 9 6 0.000052018 -0.000078588 -0.000013833 10 1 0.000008854 -0.000007383 0.000005164 11 1 -0.000002217 -0.000015192 0.000005097 12 1 -0.000002177 0.000015128 0.000005143 13 6 0.000011685 0.000029247 0.000010540 14 1 -0.000002969 -0.000002355 0.000005402 15 1 -0.000010058 -0.000002732 -0.000003904 16 6 0.000010957 -0.000029534 0.000010961 17 1 -0.000002974 0.000002255 0.000005419 18 1 -0.000010178 0.000002699 -0.000003799 19 8 -0.000041530 0.000010033 0.000041437 20 8 -0.000041701 -0.000009089 0.000040564 21 6 0.000002735 -0.000001284 -0.000055148 22 1 -0.000013605 0.000000298 0.000022995 23 1 -0.000010796 0.000000260 -0.000003761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078588 RMS 0.000025447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064106 RMS 0.000011030 Search for a local minimum. Step number 7 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 6 7 DE= -3.87D-07 DEPred=-2.95D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 8.61D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00480 0.00626 0.01163 0.01621 Eigenvalues --- 0.01838 0.01963 0.03015 0.03159 0.03710 Eigenvalues --- 0.04262 0.04473 0.04596 0.04839 0.04897 Eigenvalues --- 0.04943 0.05008 0.05522 0.06528 0.06826 Eigenvalues --- 0.07534 0.07567 0.07741 0.07960 0.08389 Eigenvalues --- 0.08431 0.08783 0.09608 0.10142 0.10414 Eigenvalues --- 0.11747 0.12147 0.12475 0.14633 0.16000 Eigenvalues --- 0.16841 0.18529 0.20275 0.24232 0.24793 Eigenvalues --- 0.25532 0.25799 0.27435 0.28069 0.28612 Eigenvalues --- 0.30174 0.32904 0.32907 0.33015 0.33192 Eigenvalues --- 0.33197 0.33228 0.33336 0.33382 0.33913 Eigenvalues --- 0.34458 0.35061 0.35942 0.36214 0.36317 Eigenvalues --- 0.39080 0.39504 0.51333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.79005914D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14010 -0.05262 -0.16888 0.07581 0.00559 Iteration 1 RMS(Cart)= 0.00014261 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85511 0.00003 0.00006 0.00005 0.00011 2.85522 R2 2.52951 -0.00002 -0.00003 -0.00001 -0.00004 2.52946 R3 2.05196 0.00001 0.00003 0.00000 0.00003 2.05199 R4 2.92774 -0.00001 -0.00002 -0.00005 -0.00006 2.92767 R5 2.06597 -0.00001 -0.00004 -0.00001 -0.00005 2.06592 R6 2.94244 -0.00001 -0.00003 -0.00002 -0.00005 2.94239 R7 2.85512 0.00003 0.00006 0.00005 0.00011 2.85522 R8 2.92774 -0.00001 -0.00002 -0.00005 -0.00007 2.92767 R9 2.06597 -0.00001 -0.00004 -0.00001 -0.00005 2.06592 R10 2.94244 -0.00001 -0.00003 -0.00002 -0.00005 2.94239 R11 2.05197 0.00001 0.00003 0.00000 0.00003 2.05199 R12 2.07285 -0.00001 -0.00004 0.00003 -0.00002 2.07283 R13 2.93615 -0.00006 -0.00020 -0.00013 -0.00032 2.93583 R14 2.69313 0.00006 0.00011 0.00004 0.00015 2.69328 R15 2.07285 -0.00001 -0.00004 0.00002 -0.00002 2.07283 R16 2.69313 0.00006 0.00011 0.00004 0.00015 2.69328 R17 2.07222 -0.00001 -0.00001 0.00000 -0.00001 2.07221 R18 2.06599 -0.00001 -0.00003 -0.00001 -0.00004 2.06595 R19 2.93966 0.00002 0.00000 0.00007 0.00007 2.93973 R20 2.07222 -0.00001 -0.00001 0.00000 -0.00001 2.07221 R21 2.06599 -0.00001 -0.00003 -0.00001 -0.00004 2.06595 R22 2.67209 -0.00002 0.00005 -0.00008 -0.00003 2.67205 R23 2.67208 -0.00002 0.00005 -0.00008 -0.00003 2.67205 R24 2.07291 0.00001 -0.00005 0.00007 0.00002 2.07293 R25 2.07875 0.00000 -0.00010 0.00008 -0.00002 2.07874 A1 1.99733 0.00000 -0.00003 0.00001 -0.00002 1.99730 A2 2.12155 0.00000 -0.00006 0.00001 -0.00005 2.12150 A3 2.16431 0.00001 0.00009 -0.00001 0.00008 2.16438 A4 1.89950 -0.00001 -0.00003 -0.00005 -0.00008 1.89942 A5 1.96491 0.00000 -0.00001 -0.00003 -0.00005 1.96486 A6 1.88954 0.00000 0.00000 0.00001 0.00000 1.88954 A7 1.91597 0.00000 -0.00002 0.00003 0.00001 1.91598 A8 1.85150 0.00000 0.00007 0.00000 0.00008 1.85157 A9 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A10 1.89949 -0.00001 -0.00003 -0.00005 -0.00008 1.89941 A11 1.96490 0.00000 -0.00001 -0.00003 -0.00005 1.96486 A12 1.88954 0.00000 0.00000 0.00001 0.00001 1.88955 A13 1.91597 0.00000 -0.00002 0.00003 0.00001 1.91598 A14 1.85150 0.00000 0.00007 0.00000 0.00007 1.85157 A15 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A16 1.99733 0.00000 -0.00003 0.00000 -0.00002 1.99730 A17 2.16431 0.00001 0.00009 -0.00001 0.00008 2.16438 A18 2.12155 0.00000 -0.00006 0.00001 -0.00005 2.12150 A19 1.90780 -0.00001 -0.00001 -0.00002 -0.00003 1.90777 A20 1.91134 0.00001 0.00001 0.00004 0.00005 1.91140 A21 1.98518 0.00000 -0.00001 -0.00010 -0.00011 1.98507 A22 1.95356 0.00000 -0.00006 0.00001 -0.00005 1.95351 A23 1.87457 0.00001 0.00000 0.00008 0.00008 1.87466 A24 1.83120 0.00000 0.00006 -0.00001 0.00005 1.83125 A25 1.91135 0.00001 0.00001 0.00004 0.00005 1.91140 A26 1.90780 -0.00001 -0.00001 -0.00003 -0.00003 1.90777 A27 1.98517 0.00000 0.00000 -0.00010 -0.00010 1.98506 A28 1.95356 0.00000 -0.00006 0.00001 -0.00005 1.95351 A29 1.83120 0.00000 0.00005 0.00000 0.00005 1.83125 A30 1.87458 0.00001 0.00000 0.00008 0.00008 1.87466 A31 1.91189 0.00000 -0.00002 0.00000 -0.00002 1.91187 A32 1.90644 0.00000 0.00002 -0.00002 0.00000 1.90644 A33 1.90894 -0.00001 -0.00002 0.00000 -0.00002 1.90892 A34 1.86438 0.00000 -0.00003 0.00004 0.00001 1.86439 A35 1.93452 0.00000 0.00001 -0.00002 -0.00001 1.93451 A36 1.93705 0.00001 0.00004 0.00000 0.00003 1.93708 A37 1.90894 -0.00001 -0.00002 0.00000 -0.00002 1.90892 A38 1.91189 0.00000 -0.00002 0.00000 -0.00002 1.91187 A39 1.90644 0.00000 0.00002 -0.00002 0.00000 1.90644 A40 1.93452 0.00000 0.00001 -0.00002 -0.00001 1.93451 A41 1.93705 0.00001 0.00004 0.00000 0.00003 1.93708 A42 1.86438 0.00000 -0.00003 0.00004 0.00001 1.86439 A43 1.89776 0.00001 0.00002 0.00006 0.00008 1.89784 A44 1.89777 0.00001 0.00002 0.00005 0.00007 1.89784 A45 1.88459 -0.00002 0.00004 0.00001 0.00004 1.88463 A46 1.89983 0.00002 0.00003 0.00011 0.00013 1.89996 A47 1.92920 0.00000 -0.00008 0.00001 -0.00007 1.92913 A48 1.89984 0.00002 0.00003 0.00010 0.00013 1.89996 A49 1.92920 0.00000 -0.00008 0.00000 -0.00007 1.92912 A50 1.92041 -0.00002 0.00007 -0.00022 -0.00014 1.92027 D1 -0.99725 0.00001 -0.00002 0.00002 0.00000 -0.99725 D2 -3.12550 0.00001 0.00004 0.00004 0.00007 -3.12543 D3 1.00785 0.00001 0.00005 0.00000 0.00005 1.00790 D4 2.14375 0.00000 -0.00010 0.00006 -0.00004 2.14371 D5 0.01550 0.00000 -0.00004 0.00008 0.00004 0.01553 D6 -2.13434 0.00000 -0.00003 0.00004 0.00001 -2.13433 D7 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D8 3.14098 0.00000 -0.00008 0.00004 -0.00004 3.14094 D9 -3.14096 0.00000 0.00008 -0.00005 0.00002 -3.14094 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09239 0.00000 -0.00002 0.00003 0.00001 3.09240 D12 0.94638 0.00000 0.00005 0.00001 0.00006 0.94644 D13 -1.09597 0.00000 -0.00003 0.00005 0.00003 -1.09595 D14 -1.03310 0.00000 -0.00007 -0.00002 -0.00009 -1.03320 D15 3.10407 0.00000 0.00000 -0.00005 -0.00005 3.10403 D16 1.06172 0.00000 -0.00008 0.00000 -0.00008 1.06164 D17 1.06274 0.00000 -0.00004 0.00005 0.00001 1.06274 D18 -1.08327 0.00000 0.00003 0.00002 0.00005 -1.08322 D19 -3.12563 0.00000 -0.00005 0.00007 0.00002 -3.12561 D20 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95474 D21 -3.07821 0.00000 -0.00004 0.00004 0.00000 -3.07821 D22 1.16848 0.00000 0.00000 0.00000 0.00000 1.16848 D23 1.08166 -0.00001 -0.00004 -0.00004 -0.00009 1.08157 D24 -1.04185 0.00000 -0.00004 -0.00002 -0.00006 -1.04190 D25 -3.07834 0.00000 0.00000 -0.00006 -0.00006 -3.07840 D26 -3.12043 0.00000 -0.00003 0.00002 0.00000 -3.12044 D27 1.03925 0.00000 -0.00002 0.00005 0.00003 1.03928 D28 -0.99725 0.00000 0.00002 0.00001 0.00003 -0.99722 D29 0.99723 0.00000 0.00003 0.00000 0.00002 0.99725 D30 -2.14375 0.00000 0.00010 -0.00006 0.00004 -2.14371 D31 3.12548 0.00000 -0.00003 -0.00002 -0.00005 3.12543 D32 -0.01550 0.00000 0.00004 -0.00008 -0.00003 -0.01554 D33 -1.00787 -0.00001 -0.00004 0.00001 -0.00003 -1.00789 D34 2.13434 0.00000 0.00003 -0.00004 -0.00001 2.13433 D35 -0.94641 0.00000 -0.00004 0.00000 -0.00004 -0.94645 D36 -3.09242 0.00000 0.00003 -0.00002 0.00001 -3.09242 D37 1.09594 0.00000 0.00003 -0.00004 0.00000 1.09593 D38 -3.10410 0.00000 0.00001 0.00005 0.00006 -3.10404 D39 1.03308 0.00000 0.00008 0.00003 0.00011 1.03319 D40 -1.06175 0.00000 0.00008 0.00002 0.00010 -1.06165 D41 1.08324 0.00000 -0.00002 -0.00002 -0.00004 1.08321 D42 -1.06277 0.00000 0.00005 -0.00004 0.00001 -1.06276 D43 3.12559 0.00000 0.00005 -0.00005 0.00000 3.12559 D44 3.07819 0.00000 0.00004 -0.00003 0.00001 3.07820 D45 -1.16849 0.00000 0.00000 0.00001 0.00001 -1.16848 D46 0.95469 0.00001 0.00005 -0.00001 0.00004 0.95473 D47 1.04184 0.00000 0.00004 0.00002 0.00006 1.04190 D48 3.07833 0.00000 0.00000 0.00006 0.00006 3.07840 D49 -1.08167 0.00001 0.00005 0.00005 0.00010 -1.08157 D50 -1.03927 0.00000 0.00002 -0.00004 -0.00002 -1.03929 D51 0.99723 0.00000 -0.00002 0.00000 -0.00002 0.99721 D52 3.12042 0.00000 0.00003 -0.00002 0.00001 3.12043 D53 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D54 2.11867 0.00000 -0.00005 -0.00001 -0.00005 2.11861 D55 -2.13702 0.00000 -0.00004 0.00009 0.00005 -2.13697 D56 -2.11861 0.00000 0.00003 -0.00001 0.00002 -2.11859 D57 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D58 2.02754 0.00000 0.00000 0.00008 0.00008 2.02762 D59 2.13708 0.00000 0.00002 -0.00011 -0.00009 2.13699 D60 -2.02747 0.00000 -0.00001 -0.00011 -0.00012 -2.02759 D61 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D62 1.86132 0.00001 0.00031 0.00015 0.00045 1.86177 D63 -2.30837 0.00001 0.00030 0.00011 0.00041 -2.30797 D64 -0.22710 0.00000 0.00026 0.00016 0.00042 -0.22669 D65 -1.86137 -0.00001 -0.00029 -0.00013 -0.00042 -1.86180 D66 0.22704 0.00000 -0.00024 -0.00014 -0.00038 0.22666 D67 2.30831 -0.00001 -0.00028 -0.00009 -0.00037 2.30794 D68 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D69 2.10981 0.00000 -0.00003 -0.00001 -0.00005 2.10976 D70 -2.10461 0.00000 -0.00004 0.00002 -0.00002 -2.10463 D71 -2.10979 0.00000 0.00003 0.00000 0.00003 -2.10976 D72 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D73 2.06877 0.00000 -0.00001 0.00003 0.00002 2.06879 D74 2.10463 0.00000 0.00004 -0.00003 0.00000 2.10464 D75 -2.06875 0.00000 0.00001 -0.00004 -0.00004 -2.06879 D76 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D77 0.37902 -0.00001 -0.00043 -0.00026 -0.00069 0.37834 D78 2.43887 0.00001 -0.00036 -0.00008 -0.00044 2.43842 D79 -1.73321 0.00000 -0.00031 -0.00027 -0.00058 -1.73379 D80 -0.37900 0.00001 0.00042 0.00025 0.00067 -0.37832 D81 -2.43883 -0.00001 0.00036 0.00007 0.00042 -2.43841 D82 1.73323 0.00000 0.00030 0.00027 0.00057 1.73380 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001176 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-4.556837D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3386 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5571 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5109 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0933 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5571 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0859 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0969 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5537 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.4251 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0969 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4251 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0966 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0966 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0933 -DE/DX = 0.0 ! ! R22 R(19,21) 1.414 -DE/DX = 0.0 ! ! R23 R(20,21) 1.414 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0969 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4384 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5561 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0056 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8333 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5808 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2627 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.777 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0829 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0689 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.833 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5807 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2627 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7771 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0832 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.0689 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4384 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0056 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5561 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3087 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.512 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7424 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9308 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.4052 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9199 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5121 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3091 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7417 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9307 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9199 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.4054 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5433 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2309 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3744 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.821 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8398 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9847 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3744 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5433 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2309 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8398 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9847 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.821 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7339 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7342 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.9789 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8521 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5349 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8526 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5349 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0314 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1383 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0779 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7454 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8276 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.888 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2887 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9648 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.964 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.1809 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2237 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.7946 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.1925 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8503 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.832 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 60.8903 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0669 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0852 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7006 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3683 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.949 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9743 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.6934 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3761 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7876 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5447 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.138 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1373 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8276 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0767 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8882 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7466 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2885 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2254 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.1829 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.7925 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8517 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.1908 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8338 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0652 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -60.8923 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0831 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3675 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9498 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.6998 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.6928 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3756 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9749 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5456 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1371 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7867 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0014 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.3906 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.442 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.3873 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.002 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.1693 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4456 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.1652 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0022 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.6456 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.2601 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -13.0121 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.6488 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 13.0085 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.2566 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0007 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8834 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5852 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.882 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0006 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.532 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5866 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5307 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0007 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.7165 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.7367 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.3054 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.715 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.7349 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 99.3068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141043 1.502953 0.016702 2 6 0 -2.035202 0.877561 -1.354569 3 6 0 -2.034994 3.466248 -1.355173 4 6 0 -2.140924 2.841511 0.016391 5 1 0 -2.210947 0.895879 0.914283 6 1 0 -2.210722 3.449014 0.913690 7 6 0 -3.202809 1.394919 -2.231690 8 1 0 -3.104937 0.985007 -3.244405 9 6 0 -3.202697 2.948663 -2.232036 10 1 0 -3.104800 3.358109 -3.244938 11 1 0 -2.053839 4.558828 -1.321398 12 1 0 -2.054219 -0.215001 -1.320287 13 6 0 -0.728948 2.949446 -2.027205 14 1 0 -0.663661 3.339309 -3.050052 15 1 0 0.135014 3.341032 -1.483626 16 6 0 -0.729066 1.393844 -2.026833 17 1 0 -0.663827 1.003483 -3.049493 18 1 0 0.134830 1.002386 -1.483057 19 8 0 -4.491491 1.028190 -1.746055 20 8 0 -4.491309 3.315794 -1.746515 21 6 0 -5.110096 2.172154 -1.190996 22 1 0 -6.170878 2.172177 -1.470311 23 1 0 -5.008875 2.172366 -0.095635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510862 0.000000 3 C 2.397460 2.588687 0.000000 4 C 1.338557 2.397459 1.510862 0.000000 5 H 1.085853 2.275722 3.433392 2.143967 0.000000 6 H 2.143967 3.433392 2.275723 1.085853 2.553135 7 C 2.488832 1.549293 2.534260 2.876473 3.336162 8 H 3.439794 2.174250 3.297049 3.874109 4.254628 9 C 2.876458 2.534257 1.549294 2.488829 3.885462 10 H 3.874110 3.297068 2.174257 3.439797 4.915351 11 H 3.337138 3.681464 1.093265 2.178634 4.294200 12 H 2.178634 1.093265 3.681464 3.337138 2.500385 13 C 2.874702 2.539970 1.557071 2.486285 3.881470 14 H 3.867796 3.288768 2.183869 3.439940 4.907178 15 H 3.287850 3.285602 2.177410 2.771185 4.151177 16 C 2.486287 1.557074 2.539967 2.874691 3.330782 17 H 3.439941 2.183871 3.288774 3.867791 4.256370 18 H 2.771181 2.177413 3.285590 3.287823 3.355779 19 O 2.976125 2.491849 3.483000 3.452465 3.506536 20 O 3.452402 3.482969 2.491841 2.976087 4.258625 21 C 3.274392 3.340315 3.340342 3.274417 3.803439 22 H 4.347257 4.335118 4.335137 4.347278 4.795444 23 H 2.947065 3.479104 3.479156 2.947108 3.236936 6 7 8 9 10 6 H 0.000000 7 C 3.885480 0.000000 8 H 4.915354 1.096904 0.000000 9 C 3.336159 1.553744 2.211424 0.000000 10 H 4.254624 2.211423 2.373101 1.096905 0.000000 11 H 2.500384 3.486987 4.192250 2.177559 2.499250 12 H 4.294200 2.177558 2.499252 3.486984 4.192269 13 C 3.330779 2.928883 3.314501 2.482214 2.700843 14 H 4.256370 3.301157 3.397108 2.696008 2.448979 15 H 3.355780 3.935481 4.375897 3.443019 3.687670 16 C 3.881456 2.482210 2.700813 2.928894 3.314548 17 H 4.907171 2.696007 2.448949 3.301185 3.397178 18 H 4.151144 3.443016 3.687647 3.935485 4.375941 19 O 4.258702 1.425144 2.041924 2.363342 3.098077 20 O 3.506496 2.363343 3.098108 1.425145 2.041928 21 C 3.803478 2.307571 3.105877 2.307575 3.105862 22 H 4.795478 3.161212 3.735877 3.161211 3.735849 23 H 3.237009 2.903279 3.866465 2.903296 3.866471 11 12 13 14 15 11 H 0.000000 12 H 4.773829 0.000000 13 C 2.200821 3.502828 0.000000 14 H 2.531416 4.190330 1.096573 0.000000 15 H 2.510064 4.179090 1.093274 1.758287 0.000000 16 C 3.502826 2.200823 1.555602 2.199111 2.198465 17 H 4.190337 2.531412 2.199110 2.335827 2.924760 18 H 4.179077 2.510072 2.198465 2.924768 2.338646 19 O 4.311367 2.768953 4.234029 4.657678 5.179060 20 O 2.768956 4.311333 3.790562 4.043595 4.633855 21 C 3.879938 3.879898 4.527459 4.958742 5.381736 22 H 4.761122 4.761093 5.525295 5.846984 6.413320 23 H 3.991232 3.991150 4.759474 5.382492 5.454529 16 17 18 19 20 16 C 0.000000 17 H 1.096572 0.000000 18 H 1.093274 1.758287 0.000000 19 O 3.790565 4.043585 4.633862 0.000000 20 O 4.234022 4.657699 5.179037 2.287604 0.000000 21 C 4.527451 4.958741 5.381719 1.414007 1.414005 22 H 5.525291 5.846989 6.413308 2.050629 2.050634 23 H 4.759452 5.382472 5.454492 2.073815 2.073814 21 22 23 21 C 0.000000 22 H 1.096939 0.000000 23 H 1.100028 1.799996 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 0.630747 -0.669237 1.479748 2 6 0 0.731107 -1.294342 0.107933 3 6 0 0.731137 1.294345 0.107858 4 6 0 0.630775 0.669321 1.479710 5 1 0 0.564500 -1.276499 2.377479 6 1 0 0.564550 1.276636 2.377407 7 6 0 -0.440058 -0.776884 -0.764372 8 1 0 -0.346238 -1.186582 -1.777558 9 6 0 -0.440052 0.776860 -0.764401 10 1 0 -0.346264 1.186519 -1.777605 11 1 0 0.712354 2.386917 0.141932 12 1 0 0.712302 -2.386912 0.142068 13 6 0 2.034501 0.777770 -0.569535 14 1 0 2.095642 1.167847 -1.592556 15 1 0 2.900619 1.169305 -0.029360 16 6 0 2.034490 -0.777832 -0.569481 17 1 0 2.095636 -1.167980 -1.592475 18 1 0 2.900595 -1.169341 -0.029268 19 8 0 -1.726749 -1.143801 -0.273626 20 8 0 -1.726724 1.143803 -0.273619 21 6 0 -2.343191 0.000008 0.284154 22 1 0 -3.405089 0.000015 0.009113 23 1 0 -2.237559 0.000002 1.379098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410144 1.1626814 1.0597012 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14846 -10.27118 -10.23801 -10.23783 Alpha occ. eigenvalues -- -10.19247 -10.19244 -10.18912 -10.18894 -10.18236 Alpha occ. eigenvalues -- -10.18151 -1.07916 -0.98876 -0.86362 -0.75204 Alpha occ. eigenvalues -- -0.75104 -0.74240 -0.63939 -0.61370 -0.59422 Alpha occ. eigenvalues -- -0.59263 -0.52813 -0.49879 -0.49682 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43756 -0.42497 -0.40959 -0.39964 Alpha occ. eigenvalues -- -0.39236 -0.38012 -0.37732 -0.34884 -0.34463 Alpha occ. eigenvalues -- -0.32567 -0.30880 -0.30208 -0.26240 -0.25768 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01653 0.07618 0.09726 0.11680 0.12598 Alpha virt. eigenvalues -- 0.13929 0.14517 0.14535 0.16164 0.16320 Alpha virt. eigenvalues -- 0.16479 0.18386 0.18532 0.19499 0.20580 Alpha virt. eigenvalues -- 0.21100 0.22345 0.22814 0.23743 0.23951 Alpha virt. eigenvalues -- 0.25606 0.28251 0.31534 0.34348 0.40991 Alpha virt. eigenvalues -- 0.41252 0.47669 0.50452 0.52355 0.53029 Alpha virt. eigenvalues -- 0.53929 0.55577 0.55956 0.58072 0.59376 Alpha virt. eigenvalues -- 0.60287 0.61369 0.63373 0.63719 0.65147 Alpha virt. eigenvalues -- 0.67810 0.68372 0.69700 0.72238 0.74456 Alpha virt. eigenvalues -- 0.78935 0.79157 0.80505 0.80640 0.81950 Alpha virt. eigenvalues -- 0.82979 0.83537 0.83968 0.84307 0.85231 Alpha virt. eigenvalues -- 0.87130 0.87785 0.88197 0.90557 0.91704 Alpha virt. eigenvalues -- 0.93042 0.93923 0.95277 0.95799 0.99802 Alpha virt. eigenvalues -- 1.04394 1.07449 1.09902 1.12512 1.15947 Alpha virt. eigenvalues -- 1.18571 1.20358 1.24453 1.25181 1.28708 Alpha virt. eigenvalues -- 1.36654 1.37521 1.43006 1.45284 1.46486 Alpha virt. eigenvalues -- 1.52169 1.52180 1.61263 1.61896 1.63151 Alpha virt. eigenvalues -- 1.63750 1.64348 1.68291 1.70679 1.71446 Alpha virt. eigenvalues -- 1.74745 1.76993 1.77654 1.79041 1.83582 Alpha virt. eigenvalues -- 1.86622 1.87977 1.89607 1.89937 1.92394 Alpha virt. eigenvalues -- 1.95562 1.96106 1.96213 1.97199 1.97362 Alpha virt. eigenvalues -- 2.00423 2.01762 2.04343 2.04713 2.06656 Alpha virt. eigenvalues -- 2.09431 2.11720 2.12014 2.17460 2.19235 Alpha virt. eigenvalues -- 2.21709 2.23107 2.24030 2.27506 2.29315 Alpha virt. eigenvalues -- 2.31992 2.34470 2.35503 2.35718 2.37538 Alpha virt. eigenvalues -- 2.40450 2.41225 2.44528 2.44856 2.47514 Alpha virt. eigenvalues -- 2.48834 2.48936 2.52983 2.55295 2.55305 Alpha virt. eigenvalues -- 2.58023 2.59799 2.60383 2.62418 2.63495 Alpha virt. eigenvalues -- 2.64537 2.66932 2.71443 2.72969 2.73638 Alpha virt. eigenvalues -- 2.76349 2.77594 2.78017 2.79168 2.80527 Alpha virt. eigenvalues -- 2.83739 2.83792 2.89846 2.91975 2.92612 Alpha virt. eigenvalues -- 2.94271 2.96851 3.01813 3.02578 3.09964 Alpha virt. eigenvalues -- 3.23781 3.24197 3.26786 3.28066 3.32415 Alpha virt. eigenvalues -- 3.36585 3.40750 3.42087 3.43590 3.43805 Alpha virt. eigenvalues -- 3.46298 3.54864 3.68317 4.06980 4.30853 Alpha virt. eigenvalues -- 4.32063 4.40417 4.46228 4.56298 4.61652 Alpha virt. eigenvalues -- 4.71134 4.78724 4.85253 5.18243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897299 0.359011 -0.048447 0.656918 0.378766 -0.045778 2 C 0.359011 5.048921 0.006709 -0.048447 -0.041205 0.005272 3 C -0.048447 0.006709 5.048919 0.359008 0.005272 -0.041205 4 C 0.656918 -0.048447 0.359008 4.897300 -0.045778 0.378765 5 H 0.378766 -0.041205 0.005272 -0.045778 0.624988 -0.007262 6 H -0.045778 0.005272 -0.041205 0.378765 -0.007262 0.624987 7 C -0.028221 0.340970 -0.049707 -0.028178 0.002052 0.000113 8 H 0.005932 -0.063470 0.002702 0.000918 -0.000182 0.000019 9 C -0.028177 -0.049708 0.340973 -0.028221 0.000113 0.002052 10 H 0.000918 0.002702 -0.063469 0.005932 0.000019 -0.000182 11 H 0.006468 0.000027 0.379796 -0.036536 -0.000142 -0.006249 12 H -0.036536 0.379796 0.000027 0.006468 -0.006249 -0.000142 13 C -0.030044 -0.045521 0.328229 -0.032249 -0.000059 0.002771 14 H 0.001049 0.001110 -0.035406 0.005070 0.000019 -0.000182 15 H 0.002201 0.001554 -0.025166 -0.004839 -0.000010 0.000564 16 C -0.032250 0.328229 -0.045522 -0.030044 0.002771 -0.000059 17 H 0.005070 -0.035406 0.001110 0.001049 -0.000182 0.000019 18 H -0.004838 -0.025167 0.001554 0.002201 0.000564 -0.000010 19 O 0.005528 -0.050365 0.000160 -0.000904 0.000161 -0.000026 20 O -0.000904 0.000159 -0.050366 0.005529 -0.000026 0.000161 21 C 0.000882 0.000200 0.000200 0.000881 -0.000091 -0.000091 22 H 0.000355 -0.000425 -0.000425 0.000355 -0.000003 -0.000003 23 H 0.001415 0.002628 0.002628 0.001414 0.000339 0.000339 7 8 9 10 11 12 1 C -0.028221 0.005932 -0.028177 0.000918 0.006468 -0.036536 2 C 0.340970 -0.063470 -0.049708 0.002702 0.000027 0.379796 3 C -0.049707 0.002702 0.340973 -0.063469 0.379796 0.000027 4 C -0.028178 0.000918 -0.028221 0.005932 -0.036536 0.006468 5 H 0.002052 -0.000182 0.000113 0.000019 -0.000142 -0.006249 6 H 0.000113 0.000019 0.002052 -0.000182 -0.006249 -0.000142 7 C 4.845945 0.376233 0.329725 -0.034667 0.005618 -0.036909 8 H 0.376233 0.658281 -0.034666 -0.006521 -0.000200 -0.004412 9 C 0.329725 -0.034666 4.845946 0.376233 -0.036909 0.005618 10 H -0.034667 -0.006521 0.376233 0.658282 -0.004412 -0.000200 11 H 0.005618 -0.000200 -0.036909 -0.004412 0.639441 0.000000 12 H -0.036909 -0.004412 0.005618 -0.000200 0.000000 0.639441 13 C -0.015515 0.000629 -0.034679 -0.001054 -0.035506 0.005417 14 H 0.001464 -0.000434 -0.006181 0.006516 -0.002121 -0.000165 15 H 0.000255 0.000021 0.003676 -0.000221 -0.003026 -0.000139 16 C -0.034678 -0.001054 -0.015515 0.000629 0.005417 -0.035505 17 H -0.006181 0.006516 0.001464 -0.000434 -0.000165 -0.002121 18 H 0.003676 -0.000221 0.000255 0.000021 -0.000139 -0.003025 19 O 0.238323 -0.040463 -0.035064 0.002283 -0.000067 0.000292 20 O -0.035062 0.002283 0.238322 -0.040463 0.000291 -0.000067 21 C -0.057664 0.006046 -0.057665 0.006045 -0.000354 -0.000354 22 H 0.003091 0.000239 0.003091 0.000239 -0.000004 -0.000004 23 H 0.001034 -0.000524 0.001035 -0.000524 0.000095 0.000095 13 14 15 16 17 18 1 C -0.030044 0.001049 0.002201 -0.032250 0.005070 -0.004838 2 C -0.045521 0.001110 0.001554 0.328229 -0.035406 -0.025167 3 C 0.328229 -0.035406 -0.025166 -0.045522 0.001110 0.001554 4 C -0.032249 0.005070 -0.004839 -0.030044 0.001049 0.002201 5 H -0.000059 0.000019 -0.000010 0.002771 -0.000182 0.000564 6 H 0.002771 -0.000182 0.000564 -0.000059 0.000019 -0.000010 7 C -0.015515 0.001464 0.000255 -0.034678 -0.006181 0.003676 8 H 0.000629 -0.000434 0.000021 -0.001054 0.006516 -0.000221 9 C -0.034679 -0.006181 0.003676 -0.015515 0.001464 0.000255 10 H -0.001054 0.006516 -0.000221 0.000629 -0.000434 0.000021 11 H -0.035506 -0.002121 -0.003026 0.005417 -0.000165 -0.000139 12 H 0.005417 -0.000165 -0.000139 -0.035505 -0.002121 -0.003025 13 C 5.002838 0.369313 0.375630 0.353450 -0.032465 -0.030842 14 H 0.369313 0.641251 -0.037594 -0.032464 -0.010266 0.004505 15 H 0.375630 -0.037594 0.620853 -0.030842 0.004505 -0.011500 16 C 0.353450 -0.032464 -0.030842 5.002839 0.369313 0.375630 17 H -0.032465 -0.010266 0.004505 0.369313 0.641250 -0.037594 18 H -0.030842 0.004505 -0.011500 0.375630 -0.037594 0.620854 19 O 0.000232 0.000001 0.000002 0.002762 0.000072 -0.000066 20 O 0.002763 0.000072 -0.000066 0.000232 0.000001 0.000002 21 C -0.000023 -0.000009 0.000002 -0.000023 -0.000009 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000089 -0.000003 0.000001 -0.000089 -0.000003 0.000001 19 20 21 22 23 1 C 0.005528 -0.000904 0.000882 0.000355 0.001415 2 C -0.050365 0.000159 0.000200 -0.000425 0.002628 3 C 0.000160 -0.050366 0.000200 -0.000425 0.002628 4 C -0.000904 0.005529 0.000881 0.000355 0.001414 5 H 0.000161 -0.000026 -0.000091 -0.000003 0.000339 6 H -0.000026 0.000161 -0.000091 -0.000003 0.000339 7 C 0.238323 -0.035062 -0.057664 0.003091 0.001034 8 H -0.040463 0.002283 0.006046 0.000239 -0.000524 9 C -0.035064 0.238322 -0.057665 0.003091 0.001035 10 H 0.002283 -0.040463 0.006045 0.000239 -0.000524 11 H -0.000067 0.000291 -0.000354 -0.000004 0.000095 12 H 0.000292 -0.000067 -0.000354 -0.000004 0.000095 13 C 0.000232 0.002763 -0.000023 0.000014 -0.000089 14 H 0.000001 0.000072 -0.000009 0.000000 -0.000003 15 H 0.000002 -0.000066 0.000002 0.000000 0.000001 16 C 0.002762 0.000232 -0.000023 0.000014 -0.000089 17 H 0.000072 0.000001 -0.000009 0.000000 -0.000003 18 H -0.000066 0.000002 0.000002 0.000000 0.000001 19 O 8.269497 -0.049110 0.263904 -0.033437 -0.049442 20 O -0.049110 8.269499 0.263904 -0.033437 -0.049443 21 C 0.263904 0.263904 4.519518 0.374326 0.368769 22 H -0.033437 -0.033437 0.374326 0.660509 -0.071397 23 H -0.049442 -0.049443 0.368769 -0.071397 0.704828 Mulliken charges: 1 1 C -0.066615 2 C -0.117575 3 C -0.117574 4 C -0.066612 5 H 0.086124 6 H 0.086124 7 C 0.178282 8 H 0.092328 9 C 0.178282 10 H 0.092328 11 H 0.088675 12 H 0.088675 13 C -0.183242 14 H 0.094455 15 H 0.104139 16 C -0.183242 17 H 0.094456 18 H 0.104139 19 O -0.524272 20 O -0.524272 21 C 0.311605 22 H 0.096902 23 H 0.086889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019509 2 C -0.028900 3 C -0.028900 4 C 0.019512 7 C 0.270611 9 C 0.270611 13 C 0.015352 16 C 0.015352 19 O -0.524272 20 O -0.524272 21 C 0.495396 Electronic spatial extent (au): = 1342.6339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6821 Y= 0.0000 Z= 0.0855 Tot= 1.6843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8162 YY= -66.7490 ZZ= -62.2193 XY= 0.0000 XZ= -2.0037 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8880 YY= -1.8208 ZZ= 2.7088 XY= 0.0000 XZ= -2.0037 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2602 YYY= 0.0001 ZZZ= -1.3466 XYY= 6.8253 XXY= 0.0003 XXZ= 3.2518 XZZ= -5.0513 YZZ= 0.0000 YYZ= 1.5597 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.6998 YYYY= -445.9447 ZZZZ= -350.4337 XXXY= -0.0006 XXXZ= -5.8963 YYYX= 0.0005 YYYZ= 0.0004 ZZZX= 2.2559 ZZZY= 0.0000 XXYY= -250.0869 XXZZ= -222.9235 YYZZ= -128.8366 XXYZ= -0.0002 YYXZ= 0.7192 ZZXY= 0.0000 N-N= 6.749904192433D+02 E-N=-2.515275608903D+03 KE= 4.960501357366D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|HRC115|2 8-Jan-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-2.1410430255,1.5029533035,0 .0167024924|C,-2.0352016123,0.8775605373,-1.3545685283|C,-2.0349942922 ,3.4662476838,-1.3551725652|C,-2.1409238877,2.8415106149,0.0163913466| H,-2.2109466168,0.8958793628,0.9142834778|H,-2.2107215785,3.4490141733 ,0.9136899394|C,-3.2028085833,1.3949194702,-2.2316899014|H,-3.10493703 05,0.9850073686,-3.2444053253|C,-3.2026965003,2.9486634143,-2.23203577 84|H,-3.1048003916,3.3581087681,-3.2449381351|H,-2.0538394774,4.558828 1973,-1.3213983287|H,-2.054219299,-0.2150010764,-1.3202869393|C,-0.728 9478937,2.9494459488,-2.0272052086|H,-0.6636606101,3.3393091501,-3.050 0519916|H,0.135013765,3.3410322284,-1.4836261831|C,-0.7290661835,1.393 8439454,-2.0268332705|H,-0.6638266641,1.0034827207,-3.0494929894|H,0.1 34829575,1.002386289,-1.4830569598|O,-4.4914914785,1.0281902786,-1.746 0549399|O,-4.4913094965,3.3157943041,-1.7465147029|C,-5.1100960342,2.1 721542953,-1.1909962474|H,-6.1708780736,2.172177437,-1.4703111644|H,-5 .0088745609,2.172365895,-0.095635097||Version=EM64W-G09RevD.01|State=1 -A|HF=-500.602493|RMSD=3.341e-009|RMSF=2.545e-005|Dipole=0.6616488,-0. 000043,0.0362877|Quadrupole=-0.6481929,-1.3537095,2.0019025,-0.0003705 ,-1.5004434,0.000767|PG=C01 [X(C9H12O2)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 8 minutes 41.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 13:37:54 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\endo\2hrc115_endoofb3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1410430255,1.5029533035,0.0167024924 C,0,-2.0352016123,0.8775605373,-1.3545685283 C,0,-2.0349942922,3.4662476838,-1.3551725652 C,0,-2.1409238877,2.8415106149,0.0163913466 H,0,-2.2109466168,0.8958793628,0.9142834778 H,0,-2.2107215785,3.4490141733,0.9136899394 C,0,-3.2028085833,1.3949194702,-2.2316899014 H,0,-3.1049370305,0.9850073686,-3.2444053253 C,0,-3.2026965003,2.9486634143,-2.2320357784 H,0,-3.1048003916,3.3581087681,-3.2449381351 H,0,-2.0538394774,4.5588281973,-1.3213983287 H,0,-2.054219299,-0.2150010764,-1.3202869393 C,0,-0.7289478937,2.9494459488,-2.0272052086 H,0,-0.6636606101,3.3393091501,-3.0500519916 H,0,0.135013765,3.3410322284,-1.4836261831 C,0,-0.7290661835,1.3938439454,-2.0268332705 H,0,-0.6638266641,1.0034827207,-3.0494929894 H,0,0.134829575,1.002386289,-1.4830569598 O,0,-4.4914914785,1.0281902786,-1.7460549399 O,0,-4.4913094965,3.3157943041,-1.7465147029 C,0,-5.1100960342,2.1721542953,-1.1909962474 H,0,-6.1708780736,2.172177437,-1.4703111644 H,0,-5.0088745609,2.172365895,-0.095635097 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3386 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5571 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5109 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0933 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5571 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0859 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0969 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5537 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4251 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0969 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4251 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0966 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0933 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5556 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0966 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0933 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.414 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.414 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0969 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4384 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5561 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0056 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.8333 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.5808 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.2627 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.777 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0829 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.0689 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.833 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.5807 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.2627 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.7771 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0832 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.0689 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4384 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0056 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5561 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3087 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.512 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.7424 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9308 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 107.4052 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9199 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5121 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.3091 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.7417 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9307 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9199 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 107.4054 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.5433 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2309 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.3744 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.821 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8398 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9847 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.3744 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.5433 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2309 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8398 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9847 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.821 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.7339 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.7342 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.9789 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8521 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5349 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8526 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5349 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0314 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.1383 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.0779 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7454 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.8276 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.888 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.2887 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9648 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.964 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.1809 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.2237 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.7946 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.1925 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.8503 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 60.832 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 60.8903 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.0669 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0852 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7006 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.3683 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.949 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.9743 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.6934 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -176.3761 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7876 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.5447 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.138 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.1373 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -122.8276 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.0767 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8882 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7466 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.2885 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.2254 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -177.1829 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.7925 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.8517 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.1908 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -60.8338 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.0652 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -60.8923 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0831 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.3675 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9498 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.6998 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.6928 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 176.3756 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.9749 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.5456 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.1371 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7867 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0014 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 121.3906 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -122.442 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.3873 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.002 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 116.1693 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 122.4456 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -116.1652 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0022 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 106.6456 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -132.2601 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -13.0121 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -106.6488 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 13.0085 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 132.2566 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0007 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.8834 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.5852 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.882 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0006 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.532 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.5866 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -118.5307 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0007 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 21.7165 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 139.7367 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -99.3054 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -21.715 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -139.7349 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 99.3068 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 -2.141043 1.502953 0.016702 2 6 0 -2.035202 0.877561 -1.354569 3 6 0 -2.034994 3.466248 -1.355173 4 6 0 -2.140924 2.841511 0.016391 5 1 0 -2.210947 0.895879 0.914283 6 1 0 -2.210722 3.449014 0.913690 7 6 0 -3.202809 1.394919 -2.231690 8 1 0 -3.104937 0.985007 -3.244405 9 6 0 -3.202697 2.948663 -2.232036 10 1 0 -3.104800 3.358109 -3.244938 11 1 0 -2.053839 4.558828 -1.321398 12 1 0 -2.054219 -0.215001 -1.320287 13 6 0 -0.728948 2.949446 -2.027205 14 1 0 -0.663661 3.339309 -3.050052 15 1 0 0.135014 3.341032 -1.483626 16 6 0 -0.729066 1.393844 -2.026833 17 1 0 -0.663827 1.003483 -3.049493 18 1 0 0.134830 1.002386 -1.483057 19 8 0 -4.491491 1.028190 -1.746055 20 8 0 -4.491309 3.315794 -1.746515 21 6 0 -5.110096 2.172154 -1.190996 22 1 0 -6.170878 2.172177 -1.470311 23 1 0 -5.008875 2.172366 -0.095635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510862 0.000000 3 C 2.397460 2.588687 0.000000 4 C 1.338557 2.397459 1.510862 0.000000 5 H 1.085853 2.275722 3.433392 2.143967 0.000000 6 H 2.143967 3.433392 2.275723 1.085853 2.553135 7 C 2.488832 1.549293 2.534260 2.876473 3.336162 8 H 3.439794 2.174250 3.297049 3.874109 4.254628 9 C 2.876458 2.534257 1.549294 2.488829 3.885462 10 H 3.874110 3.297068 2.174257 3.439797 4.915351 11 H 3.337138 3.681464 1.093265 2.178634 4.294200 12 H 2.178634 1.093265 3.681464 3.337138 2.500385 13 C 2.874702 2.539970 1.557071 2.486285 3.881470 14 H 3.867796 3.288768 2.183869 3.439940 4.907178 15 H 3.287850 3.285602 2.177410 2.771185 4.151177 16 C 2.486287 1.557074 2.539967 2.874691 3.330782 17 H 3.439941 2.183871 3.288774 3.867791 4.256370 18 H 2.771181 2.177413 3.285590 3.287823 3.355779 19 O 2.976125 2.491849 3.483000 3.452465 3.506536 20 O 3.452402 3.482969 2.491841 2.976087 4.258625 21 C 3.274392 3.340315 3.340342 3.274417 3.803439 22 H 4.347257 4.335118 4.335137 4.347278 4.795444 23 H 2.947065 3.479104 3.479156 2.947108 3.236936 6 7 8 9 10 6 H 0.000000 7 C 3.885480 0.000000 8 H 4.915354 1.096904 0.000000 9 C 3.336159 1.553744 2.211424 0.000000 10 H 4.254624 2.211423 2.373101 1.096905 0.000000 11 H 2.500384 3.486987 4.192250 2.177559 2.499250 12 H 4.294200 2.177558 2.499252 3.486984 4.192269 13 C 3.330779 2.928883 3.314501 2.482214 2.700843 14 H 4.256370 3.301157 3.397108 2.696008 2.448979 15 H 3.355780 3.935481 4.375897 3.443019 3.687670 16 C 3.881456 2.482210 2.700813 2.928894 3.314548 17 H 4.907171 2.696007 2.448949 3.301185 3.397178 18 H 4.151144 3.443016 3.687647 3.935485 4.375941 19 O 4.258702 1.425144 2.041924 2.363342 3.098077 20 O 3.506496 2.363343 3.098108 1.425145 2.041928 21 C 3.803478 2.307571 3.105877 2.307575 3.105862 22 H 4.795478 3.161212 3.735877 3.161211 3.735849 23 H 3.237009 2.903279 3.866465 2.903296 3.866471 11 12 13 14 15 11 H 0.000000 12 H 4.773829 0.000000 13 C 2.200821 3.502828 0.000000 14 H 2.531416 4.190330 1.096573 0.000000 15 H 2.510064 4.179090 1.093274 1.758287 0.000000 16 C 3.502826 2.200823 1.555602 2.199111 2.198465 17 H 4.190337 2.531412 2.199110 2.335827 2.924760 18 H 4.179077 2.510072 2.198465 2.924768 2.338646 19 O 4.311367 2.768953 4.234029 4.657678 5.179060 20 O 2.768956 4.311333 3.790562 4.043595 4.633855 21 C 3.879938 3.879898 4.527459 4.958742 5.381736 22 H 4.761122 4.761093 5.525295 5.846984 6.413320 23 H 3.991232 3.991150 4.759474 5.382492 5.454529 16 17 18 19 20 16 C 0.000000 17 H 1.096572 0.000000 18 H 1.093274 1.758287 0.000000 19 O 3.790565 4.043585 4.633862 0.000000 20 O 4.234022 4.657699 5.179037 2.287604 0.000000 21 C 4.527451 4.958741 5.381719 1.414007 1.414005 22 H 5.525291 5.846989 6.413308 2.050629 2.050634 23 H 4.759452 5.382472 5.454492 2.073815 2.073814 21 22 23 21 C 0.000000 22 H 1.096939 0.000000 23 H 1.100028 1.799996 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 0.630747 -0.669237 1.479748 2 6 0 0.731107 -1.294342 0.107933 3 6 0 0.731137 1.294345 0.107858 4 6 0 0.630775 0.669321 1.479710 5 1 0 0.564500 -1.276499 2.377479 6 1 0 0.564550 1.276636 2.377407 7 6 0 -0.440058 -0.776884 -0.764372 8 1 0 -0.346238 -1.186582 -1.777558 9 6 0 -0.440052 0.776860 -0.764401 10 1 0 -0.346264 1.186519 -1.777605 11 1 0 0.712354 2.386917 0.141932 12 1 0 0.712302 -2.386912 0.142068 13 6 0 2.034501 0.777770 -0.569535 14 1 0 2.095642 1.167847 -1.592556 15 1 0 2.900619 1.169305 -0.029360 16 6 0 2.034490 -0.777832 -0.569481 17 1 0 2.095636 -1.167980 -1.592475 18 1 0 2.900595 -1.169341 -0.029268 19 8 0 -1.726749 -1.143801 -0.273626 20 8 0 -1.726724 1.143803 -0.273619 21 6 0 -2.343191 0.000008 0.284154 22 1 0 -3.405089 0.000015 0.009113 23 1 0 -2.237559 0.000002 1.379098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410144 1.1626814 1.0597012 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9904192433 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\endo\2hrc115_endoofb3.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=329173426. 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) = -500.602493012 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.58D+01 3.69D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.59D+01 8.97D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-01 6.46D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.75D-04 2.92D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 5.46D-07 1.09D-04. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.98D-10 2.45D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.95D-13 1.00D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 4.76D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 88.79 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14846 -10.27118 -10.23801 -10.23783 Alpha occ. eigenvalues -- -10.19247 -10.19244 -10.18912 -10.18894 -10.18236 Alpha occ. eigenvalues -- -10.18151 -1.07916 -0.98876 -0.86362 -0.75204 Alpha occ. eigenvalues -- -0.75104 -0.74240 -0.63939 -0.61370 -0.59422 Alpha occ. eigenvalues -- -0.59263 -0.52813 -0.49879 -0.49682 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43756 -0.42497 -0.40959 -0.39964 Alpha occ. eigenvalues -- -0.39236 -0.38012 -0.37732 -0.34884 -0.34463 Alpha occ. eigenvalues -- -0.32567 -0.30880 -0.30208 -0.26240 -0.25768 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01653 0.07618 0.09726 0.11680 0.12598 Alpha virt. eigenvalues -- 0.13929 0.14517 0.14535 0.16164 0.16320 Alpha virt. eigenvalues -- 0.16479 0.18386 0.18532 0.19499 0.20580 Alpha virt. eigenvalues -- 0.21100 0.22345 0.22814 0.23743 0.23951 Alpha virt. eigenvalues -- 0.25606 0.28251 0.31534 0.34348 0.40991 Alpha virt. eigenvalues -- 0.41252 0.47669 0.50452 0.52355 0.53029 Alpha virt. eigenvalues -- 0.53929 0.55577 0.55956 0.58072 0.59376 Alpha virt. eigenvalues -- 0.60287 0.61369 0.63373 0.63719 0.65147 Alpha virt. eigenvalues -- 0.67810 0.68372 0.69700 0.72238 0.74456 Alpha virt. eigenvalues -- 0.78935 0.79157 0.80505 0.80640 0.81950 Alpha virt. eigenvalues -- 0.82979 0.83537 0.83968 0.84307 0.85231 Alpha virt. eigenvalues -- 0.87130 0.87785 0.88197 0.90557 0.91704 Alpha virt. eigenvalues -- 0.93042 0.93923 0.95277 0.95799 0.99802 Alpha virt. eigenvalues -- 1.04394 1.07449 1.09902 1.12512 1.15947 Alpha virt. eigenvalues -- 1.18571 1.20358 1.24453 1.25181 1.28708 Alpha virt. eigenvalues -- 1.36654 1.37521 1.43006 1.45284 1.46486 Alpha virt. eigenvalues -- 1.52169 1.52180 1.61263 1.61896 1.63151 Alpha virt. eigenvalues -- 1.63750 1.64348 1.68291 1.70679 1.71446 Alpha virt. eigenvalues -- 1.74745 1.76993 1.77654 1.79041 1.83582 Alpha virt. eigenvalues -- 1.86622 1.87977 1.89607 1.89937 1.92394 Alpha virt. eigenvalues -- 1.95562 1.96106 1.96213 1.97199 1.97362 Alpha virt. eigenvalues -- 2.00423 2.01762 2.04343 2.04713 2.06656 Alpha virt. eigenvalues -- 2.09431 2.11720 2.12014 2.17460 2.19235 Alpha virt. eigenvalues -- 2.21709 2.23107 2.24030 2.27506 2.29315 Alpha virt. eigenvalues -- 2.31992 2.34470 2.35503 2.35718 2.37538 Alpha virt. eigenvalues -- 2.40450 2.41225 2.44528 2.44856 2.47514 Alpha virt. eigenvalues -- 2.48834 2.48936 2.52983 2.55295 2.55305 Alpha virt. eigenvalues -- 2.58023 2.59799 2.60383 2.62418 2.63495 Alpha virt. eigenvalues -- 2.64537 2.66932 2.71443 2.72969 2.73638 Alpha virt. eigenvalues -- 2.76349 2.77594 2.78017 2.79168 2.80527 Alpha virt. eigenvalues -- 2.83739 2.83792 2.89846 2.91975 2.92612 Alpha virt. eigenvalues -- 2.94271 2.96851 3.01813 3.02578 3.09964 Alpha virt. eigenvalues -- 3.23781 3.24197 3.26786 3.28066 3.32415 Alpha virt. eigenvalues -- 3.36585 3.40750 3.42087 3.43590 3.43805 Alpha virt. eigenvalues -- 3.46298 3.54864 3.68317 4.06980 4.30853 Alpha virt. eigenvalues -- 4.32063 4.40417 4.46228 4.56298 4.61652 Alpha virt. eigenvalues -- 4.71134 4.78724 4.85253 5.18243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897300 0.359011 -0.048447 0.656918 0.378766 -0.045778 2 C 0.359011 5.048921 0.006709 -0.048447 -0.041205 0.005272 3 C -0.048447 0.006709 5.048918 0.359009 0.005272 -0.041205 4 C 0.656918 -0.048447 0.359009 4.897299 -0.045778 0.378765 5 H 0.378766 -0.041205 0.005272 -0.045778 0.624988 -0.007262 6 H -0.045778 0.005272 -0.041205 0.378765 -0.007262 0.624987 7 C -0.028221 0.340970 -0.049707 -0.028178 0.002052 0.000113 8 H 0.005932 -0.063470 0.002702 0.000918 -0.000182 0.000019 9 C -0.028177 -0.049708 0.340973 -0.028221 0.000113 0.002052 10 H 0.000918 0.002702 -0.063469 0.005932 0.000019 -0.000182 11 H 0.006468 0.000027 0.379796 -0.036536 -0.000142 -0.006249 12 H -0.036536 0.379796 0.000027 0.006468 -0.006249 -0.000142 13 C -0.030044 -0.045521 0.328229 -0.032249 -0.000059 0.002771 14 H 0.001049 0.001110 -0.035406 0.005070 0.000019 -0.000182 15 H 0.002201 0.001554 -0.025166 -0.004839 -0.000010 0.000564 16 C -0.032250 0.328229 -0.045522 -0.030044 0.002771 -0.000059 17 H 0.005070 -0.035406 0.001110 0.001049 -0.000182 0.000019 18 H -0.004838 -0.025167 0.001554 0.002201 0.000564 -0.000010 19 O 0.005528 -0.050365 0.000160 -0.000904 0.000161 -0.000026 20 O -0.000904 0.000159 -0.050366 0.005529 -0.000026 0.000161 21 C 0.000882 0.000200 0.000200 0.000881 -0.000091 -0.000091 22 H 0.000355 -0.000425 -0.000425 0.000355 -0.000003 -0.000003 23 H 0.001415 0.002628 0.002628 0.001414 0.000339 0.000339 7 8 9 10 11 12 1 C -0.028221 0.005932 -0.028177 0.000918 0.006468 -0.036536 2 C 0.340970 -0.063470 -0.049708 0.002702 0.000027 0.379796 3 C -0.049707 0.002702 0.340973 -0.063469 0.379796 0.000027 4 C -0.028178 0.000918 -0.028221 0.005932 -0.036536 0.006468 5 H 0.002052 -0.000182 0.000113 0.000019 -0.000142 -0.006249 6 H 0.000113 0.000019 0.002052 -0.000182 -0.006249 -0.000142 7 C 4.845945 0.376233 0.329725 -0.034667 0.005618 -0.036909 8 H 0.376233 0.658281 -0.034666 -0.006521 -0.000200 -0.004412 9 C 0.329725 -0.034666 4.845946 0.376233 -0.036909 0.005618 10 H -0.034667 -0.006521 0.376233 0.658282 -0.004412 -0.000200 11 H 0.005618 -0.000200 -0.036909 -0.004412 0.639441 0.000000 12 H -0.036909 -0.004412 0.005618 -0.000200 0.000000 0.639441 13 C -0.015515 0.000629 -0.034679 -0.001054 -0.035506 0.005417 14 H 0.001464 -0.000434 -0.006181 0.006516 -0.002121 -0.000165 15 H 0.000255 0.000021 0.003676 -0.000221 -0.003026 -0.000139 16 C -0.034678 -0.001054 -0.015515 0.000629 0.005417 -0.035505 17 H -0.006181 0.006516 0.001464 -0.000434 -0.000165 -0.002121 18 H 0.003676 -0.000221 0.000255 0.000021 -0.000139 -0.003025 19 O 0.238323 -0.040463 -0.035064 0.002283 -0.000067 0.000292 20 O -0.035062 0.002283 0.238322 -0.040463 0.000291 -0.000067 21 C -0.057664 0.006046 -0.057665 0.006045 -0.000354 -0.000354 22 H 0.003091 0.000239 0.003091 0.000239 -0.000004 -0.000004 23 H 0.001034 -0.000524 0.001035 -0.000524 0.000095 0.000095 13 14 15 16 17 18 1 C -0.030044 0.001049 0.002201 -0.032250 0.005070 -0.004838 2 C -0.045521 0.001110 0.001554 0.328229 -0.035406 -0.025167 3 C 0.328229 -0.035406 -0.025166 -0.045522 0.001110 0.001554 4 C -0.032249 0.005070 -0.004839 -0.030044 0.001049 0.002201 5 H -0.000059 0.000019 -0.000010 0.002771 -0.000182 0.000564 6 H 0.002771 -0.000182 0.000564 -0.000059 0.000019 -0.000010 7 C -0.015515 0.001464 0.000255 -0.034678 -0.006181 0.003676 8 H 0.000629 -0.000434 0.000021 -0.001054 0.006516 -0.000221 9 C -0.034679 -0.006181 0.003676 -0.015515 0.001464 0.000255 10 H -0.001054 0.006516 -0.000221 0.000629 -0.000434 0.000021 11 H -0.035506 -0.002121 -0.003026 0.005417 -0.000165 -0.000139 12 H 0.005417 -0.000165 -0.000139 -0.035505 -0.002121 -0.003025 13 C 5.002838 0.369313 0.375630 0.353450 -0.032465 -0.030842 14 H 0.369313 0.641251 -0.037594 -0.032464 -0.010266 0.004505 15 H 0.375630 -0.037594 0.620853 -0.030842 0.004505 -0.011500 16 C 0.353450 -0.032464 -0.030842 5.002839 0.369313 0.375630 17 H -0.032465 -0.010266 0.004505 0.369313 0.641250 -0.037594 18 H -0.030842 0.004505 -0.011500 0.375630 -0.037594 0.620854 19 O 0.000232 0.000001 0.000002 0.002762 0.000072 -0.000066 20 O 0.002763 0.000072 -0.000066 0.000232 0.000001 0.000002 21 C -0.000023 -0.000009 0.000002 -0.000023 -0.000009 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000089 -0.000003 0.000001 -0.000089 -0.000003 0.000001 19 20 21 22 23 1 C 0.005528 -0.000904 0.000882 0.000355 0.001415 2 C -0.050365 0.000159 0.000200 -0.000425 0.002628 3 C 0.000160 -0.050366 0.000200 -0.000425 0.002628 4 C -0.000904 0.005529 0.000881 0.000355 0.001414 5 H 0.000161 -0.000026 -0.000091 -0.000003 0.000339 6 H -0.000026 0.000161 -0.000091 -0.000003 0.000339 7 C 0.238323 -0.035062 -0.057664 0.003091 0.001034 8 H -0.040463 0.002283 0.006046 0.000239 -0.000524 9 C -0.035064 0.238322 -0.057665 0.003091 0.001035 10 H 0.002283 -0.040463 0.006045 0.000239 -0.000524 11 H -0.000067 0.000291 -0.000354 -0.000004 0.000095 12 H 0.000292 -0.000067 -0.000354 -0.000004 0.000095 13 C 0.000232 0.002763 -0.000023 0.000014 -0.000089 14 H 0.000001 0.000072 -0.000009 0.000000 -0.000003 15 H 0.000002 -0.000066 0.000002 0.000000 0.000001 16 C 0.002762 0.000232 -0.000023 0.000014 -0.000089 17 H 0.000072 0.000001 -0.000009 0.000000 -0.000003 18 H -0.000066 0.000002 0.000002 0.000000 0.000001 19 O 8.269497 -0.049110 0.263904 -0.033437 -0.049442 20 O -0.049110 8.269499 0.263904 -0.033437 -0.049443 21 C 0.263904 0.263904 4.519517 0.374326 0.368769 22 H -0.033437 -0.033437 0.374326 0.660509 -0.071397 23 H -0.049442 -0.049443 0.368769 -0.071397 0.704828 Mulliken charges: 1 1 C -0.066616 2 C -0.117574 3 C -0.117574 4 C -0.066611 5 H 0.086124 6 H 0.086124 7 C 0.178282 8 H 0.092328 9 C 0.178282 10 H 0.092328 11 H 0.088675 12 H 0.088675 13 C -0.183242 14 H 0.094455 15 H 0.104139 16 C -0.183242 17 H 0.094456 18 H 0.104139 19 O -0.524272 20 O -0.524272 21 C 0.311605 22 H 0.096902 23 H 0.086889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019508 2 C -0.028900 3 C -0.028899 4 C 0.019513 7 C 0.270611 9 C 0.270611 13 C 0.015352 16 C 0.015352 19 O -0.524272 20 O -0.524272 21 C 0.495396 APT charges: 1 1 C -0.037392 2 C 0.046961 3 C 0.046967 4 C -0.037389 5 H 0.013514 6 H 0.013513 7 C 0.431628 8 H -0.068002 9 C 0.431625 10 H -0.068005 11 H -0.040727 12 H -0.040727 13 C 0.088324 14 H -0.041041 15 H -0.039219 16 C 0.088323 17 H -0.041041 18 H -0.039219 19 O -0.686342 20 O -0.686343 21 C 0.831817 22 H -0.077310 23 H -0.089915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023879 2 C 0.006234 3 C 0.006240 4 C -0.023877 7 C 0.363626 9 C 0.363620 13 C 0.008064 16 C 0.008064 19 O -0.686342 20 O -0.686343 21 C 0.664593 Electronic spatial extent (au): = 1342.6339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6821 Y= 0.0000 Z= 0.0855 Tot= 1.6843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8162 YY= -66.7490 ZZ= -62.2193 XY= 0.0000 XZ= -2.0037 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8880 YY= -1.8208 ZZ= 2.7088 XY= 0.0000 XZ= -2.0037 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2602 YYY= 0.0001 ZZZ= -1.3466 XYY= 6.8253 XXY= 0.0003 XXZ= 3.2518 XZZ= -5.0513 YZZ= 0.0000 YYZ= 1.5597 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.6998 YYYY= -445.9447 ZZZZ= -350.4337 XXXY= -0.0006 XXXZ= -5.8963 YYYX= 0.0005 YYYZ= 0.0004 ZZZX= 2.2559 ZZZY= 0.0000 XXYY= -250.0869 XXZZ= -222.9235 YYZZ= -128.8366 XXYZ= -0.0002 YYXZ= 0.7192 ZZXY= 0.0000 N-N= 6.749904192433D+02 E-N=-2.515275607141D+03 KE= 4.960501351339D+02 Exact polarizability: 92.519 0.000 88.038 -4.592 0.000 85.805 Approx polarizability: 122.969 0.001 143.902 -5.987 0.000 127.401 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 --- -5.7567 -0.0010 -0.0008 -0.0003 8.9638 9.7573 Low frequencies --- 81.6762 182.0064 221.3624 Diagonal vibrational polarizability: 11.7445441 3.6670498 7.3567481 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 -- 81.6760 182.0013 221.3620 Red. masses -- 4.7961 2.3122 1.8428 Frc consts -- 0.0189 0.0451 0.0532 IR Inten -- 0.0605 6.1251 0.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 2 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 3 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 4 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 5 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 6 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 7 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 8 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 9 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 10 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 11 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 12 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 13 6 0.00 0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 14 1 0.10 0.22 0.17 0.06 0.00 0.05 0.38 0.17 0.22 15 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 16 6 0.00 0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 17 1 -0.10 0.22 -0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 18 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 19 8 0.04 0.03 0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 20 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 21 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 22 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 23 1 0.00 0.40 0.00 0.63 0.00 0.16 0.00 -0.07 0.00 4 5 6 A A A Frequencies -- 223.5768 340.8175 349.3582 Red. masses -- 4.2669 4.5494 2.4978 Frc consts -- 0.1257 0.3114 0.1796 IR Inten -- 6.0012 0.1453 0.9582 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 -0.04 0.06 -0.03 0.12 0.00 -0.07 2 6 -0.02 0.00 0.11 -0.06 0.05 -0.04 -0.03 0.00 -0.07 3 6 -0.02 0.00 0.11 0.06 0.05 0.04 -0.03 0.00 -0.07 4 6 0.20 0.00 0.12 0.04 0.06 0.03 0.12 0.00 -0.07 5 1 0.44 0.00 0.14 -0.09 0.03 -0.05 0.37 0.00 -0.05 6 1 0.44 0.00 0.14 0.09 0.03 0.05 0.37 0.00 -0.05 7 6 0.00 0.00 0.06 0.06 0.18 -0.05 -0.08 0.01 -0.04 8 1 0.14 0.01 0.07 0.05 0.27 -0.09 -0.12 0.00 -0.04 9 6 0.00 0.00 0.06 -0.06 0.18 0.05 -0.08 -0.01 -0.04 10 1 0.14 -0.01 0.07 -0.05 0.27 0.09 -0.12 0.00 -0.04 11 1 -0.02 0.00 0.12 0.29 0.06 0.03 -0.04 0.00 -0.08 12 1 -0.02 0.00 0.12 -0.29 0.06 -0.03 -0.04 0.00 -0.08 13 6 -0.09 0.00 -0.04 0.04 -0.16 0.04 0.09 0.00 0.13 14 1 -0.21 0.00 -0.04 0.16 -0.12 0.06 0.34 0.00 0.15 15 1 -0.02 0.00 -0.14 0.04 -0.26 0.12 -0.05 0.00 0.35 16 6 -0.09 0.00 -0.04 -0.04 -0.16 -0.04 0.09 0.00 0.13 17 1 -0.21 0.00 -0.04 -0.16 -0.12 -0.06 0.34 0.00 0.15 18 1 -0.02 0.00 -0.14 -0.04 -0.26 -0.12 -0.05 0.00 0.35 19 8 -0.10 0.02 -0.20 0.21 -0.04 0.10 -0.07 0.00 0.01 20 8 -0.10 -0.02 -0.20 -0.21 -0.04 -0.10 -0.07 0.00 0.01 21 6 0.01 0.00 -0.03 0.00 -0.12 0.00 -0.08 0.00 0.01 22 1 -0.04 0.00 0.20 0.00 -0.32 0.00 -0.08 0.00 0.02 23 1 0.26 0.00 -0.06 0.00 -0.02 0.00 -0.07 0.00 0.02 7 8 9 A A A Frequencies -- 408.1498 482.9097 567.7057 Red. masses -- 4.3937 3.6622 4.1668 Frc consts -- 0.4312 0.5032 0.7912 IR Inten -- 0.3880 1.3640 1.0339 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 2 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 3 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 4 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 5 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.30 0.03 -0.22 6 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.30 0.03 0.22 7 6 0.08 0.06 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 8 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 9 6 -0.08 0.06 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 10 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 11 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 12 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 13 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.05 14 1 -0.04 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 15 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 16 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.05 17 1 0.04 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 18 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 19 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 20 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 21 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 640.7493 652.2751 734.2311 Red. masses -- 5.7651 4.1184 1.7777 Frc consts -- 1.3945 1.0324 0.5646 IR Inten -- 1.0391 0.0456 36.6895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.23 0.16 -0.10 0.07 -0.13 0.00 -0.03 2 6 -0.02 0.30 0.00 -0.15 0.07 0.03 -0.01 -0.03 0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 -0.01 0.03 0.01 4 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 -0.13 0.00 -0.03 5 1 0.22 -0.22 0.10 0.38 -0.09 0.10 0.65 0.03 0.05 6 1 0.22 0.22 0.10 -0.38 -0.09 -0.10 0.65 -0.03 0.05 7 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 0.04 0.01 0.05 8 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 0.01 0.05 0.03 9 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 0.04 -0.01 0.05 10 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 0.01 -0.05 0.03 11 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 -0.02 0.03 0.01 12 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 -0.02 -0.03 0.01 13 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 0.07 0.01 -0.03 14 1 -0.04 0.03 -0.05 0.11 -0.02 -0.12 -0.03 -0.02 -0.05 15 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 0.10 0.07 -0.11 16 6 0.12 0.04 -0.07 -0.17 0.08 0.08 0.07 -0.01 -0.03 17 1 -0.04 -0.03 -0.05 -0.11 -0.02 0.12 -0.03 0.02 -0.05 18 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 0.10 -0.07 -0.11 19 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 0.06 -0.01 20 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 -0.06 -0.01 21 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 0.03 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 23 1 -0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 0.03 13 14 15 A A A Frequencies -- 743.5065 788.6930 811.4995 Red. masses -- 6.5959 2.0859 4.7984 Frc consts -- 2.1483 0.7645 1.8618 IR Inten -- 4.6861 4.7107 6.4228 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 -0.02 0.00 0.00 -0.05 -0.04 0.08 2 6 -0.01 0.05 -0.02 -0.05 0.09 -0.05 0.06 0.04 0.03 3 6 -0.01 -0.05 -0.02 -0.05 -0.09 -0.05 -0.06 0.04 -0.03 4 6 0.08 0.00 -0.01 -0.02 0.00 0.00 0.05 -0.04 -0.08 5 1 -0.39 -0.03 -0.06 0.03 -0.06 -0.05 -0.18 0.04 0.13 6 1 -0.39 0.03 -0.06 0.03 0.06 -0.05 0.18 0.04 -0.13 7 6 0.07 0.14 -0.03 0.02 0.07 0.14 -0.03 0.20 0.09 8 1 0.00 0.01 0.02 0.11 0.22 0.09 -0.06 0.23 0.09 9 6 0.07 -0.14 -0.03 0.02 -0.07 0.14 0.03 0.20 -0.09 10 1 0.00 -0.01 0.02 0.11 -0.22 0.09 0.06 0.23 -0.09 11 1 -0.12 -0.06 -0.08 -0.09 -0.09 -0.10 0.21 0.05 0.10 12 1 -0.12 0.06 -0.08 -0.09 0.09 -0.10 -0.21 0.05 -0.10 13 6 -0.06 0.00 0.02 -0.02 -0.02 -0.08 -0.17 -0.05 0.05 14 1 0.00 0.01 0.03 0.32 0.25 0.05 -0.06 0.03 0.09 15 1 -0.09 -0.03 0.08 -0.18 -0.21 0.32 -0.30 0.05 0.18 16 6 -0.06 0.00 0.02 -0.02 0.02 -0.08 0.17 -0.05 -0.05 17 1 0.00 -0.01 0.03 0.32 -0.25 0.05 0.06 0.03 -0.09 18 1 -0.09 0.03 0.08 -0.18 0.21 0.32 0.30 0.05 -0.18 19 8 0.05 0.38 -0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 20 8 0.05 -0.38 -0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 21 6 -0.14 0.00 0.12 0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.11 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.39 0.00 0.18 0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 831.4354 857.5387 862.8939 Red. masses -- 2.2197 2.7238 2.1599 Frc consts -- 0.9041 1.1801 0.9476 IR Inten -- 0.2024 4.2612 9.2294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 0.04 0.00 0.01 2 6 0.03 0.12 -0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 0.04 0.00 0.01 5 1 0.03 -0.03 -0.13 -0.12 -0.30 -0.31 -0.20 0.03 0.01 6 1 0.03 0.03 -0.13 0.12 -0.30 0.31 -0.20 -0.03 0.01 7 6 0.00 0.07 0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 8 1 0.06 0.15 0.05 0.14 -0.23 0.26 0.02 0.17 0.00 9 6 0.00 -0.07 0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 10 1 0.06 -0.15 0.05 -0.14 -0.23 -0.26 0.02 -0.17 0.00 11 1 0.06 -0.12 -0.12 -0.06 0.15 0.00 -0.46 0.03 -0.01 12 1 0.06 0.12 -0.12 0.06 0.15 0.00 -0.46 -0.03 -0.01 13 6 -0.02 -0.08 0.11 0.03 -0.05 -0.01 0.10 0.14 0.00 14 1 -0.36 -0.35 -0.02 0.08 -0.14 -0.04 -0.07 -0.05 -0.09 15 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 0.11 0.34 -0.16 16 6 -0.02 0.08 0.11 -0.03 -0.05 0.01 0.10 -0.14 0.00 17 1 -0.36 0.35 -0.02 -0.08 -0.14 0.04 -0.07 0.05 -0.09 18 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 0.11 -0.34 -0.16 19 8 0.00 -0.03 -0.01 -0.03 0.01 -0.02 0.02 -0.02 0.00 20 8 0.00 0.03 -0.01 0.03 0.01 0.02 0.02 0.02 0.00 21 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 22 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 0.06 0.00 -0.02 0.00 0.01 0.00 0.06 0.00 -0.03 19 20 21 A A A Frequencies -- 912.8614 956.9839 973.8218 Red. masses -- 2.3523 2.3615 1.3530 Frc consts -- 1.1549 1.2742 0.7560 IR Inten -- 12.0902 0.0162 1.0094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.04 2 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 -0.02 0.00 0.02 3 6 0.10 -0.06 0.03 0.02 0.11 -0.13 0.02 0.00 -0.02 4 6 0.00 0.02 -0.01 -0.01 0.04 0.15 0.11 0.00 0.04 5 1 -0.07 0.09 0.05 0.00 -0.04 0.17 0.68 -0.05 -0.01 6 1 0.07 0.09 -0.05 0.00 0.04 0.17 -0.68 -0.05 0.01 7 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 0.01 8 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 9 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 10 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 11 1 0.26 -0.06 0.03 0.10 0.12 -0.41 0.07 0.00 -0.05 12 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 -0.07 0.00 0.05 13 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 -0.03 0.01 -0.01 14 1 -0.42 0.12 0.13 0.07 -0.30 -0.07 0.04 0.03 0.00 15 1 0.10 0.10 -0.16 0.00 0.00 -0.06 -0.08 0.02 0.06 16 6 0.04 0.02 -0.12 -0.01 0.07 0.01 0.03 0.01 0.01 17 1 0.42 0.12 -0.13 0.07 0.30 -0.07 -0.04 0.03 0.00 18 1 -0.10 0.10 0.16 0.00 0.00 -0.06 0.08 0.02 -0.06 19 8 0.02 0.06 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 20 8 -0.02 0.06 0.01 0.01 0.00 -0.01 0.01 0.01 0.00 21 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 994.0352 997.7253 1000.3716 Red. masses -- 3.1179 4.9050 2.1504 Frc consts -- 1.8151 2.8768 1.2679 IR Inten -- 52.4512 9.6645 3.0200 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.12 2 6 0.05 -0.05 0.02 0.07 -0.01 -0.02 0.09 0.08 -0.08 3 6 -0.05 -0.05 -0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 4 6 -0.02 0.02 0.06 -0.01 0.01 0.02 0.06 -0.01 -0.12 5 1 -0.11 -0.04 -0.10 0.07 -0.04 0.00 0.15 0.17 0.26 6 1 0.11 -0.04 0.10 0.07 0.04 0.00 -0.15 0.17 -0.26 7 6 -0.11 0.05 0.00 0.21 0.13 -0.11 -0.01 -0.02 -0.01 8 1 -0.39 0.00 0.00 0.27 0.19 -0.13 -0.12 -0.05 -0.01 9 6 0.11 0.05 0.00 0.21 -0.13 -0.11 0.01 -0.02 0.01 10 1 0.39 0.00 0.00 0.27 -0.19 -0.13 0.12 -0.05 0.01 11 1 -0.18 -0.05 -0.11 -0.17 0.00 -0.13 -0.32 0.07 0.27 12 1 0.18 -0.05 0.11 -0.17 0.00 -0.13 0.32 0.07 -0.27 13 6 0.00 0.01 -0.08 -0.07 0.07 0.02 0.04 -0.05 0.05 14 1 0.24 -0.02 -0.08 -0.07 0.17 0.05 -0.12 -0.13 0.01 15 1 -0.13 0.00 0.13 0.01 -0.11 0.01 0.22 -0.14 -0.17 16 6 0.00 0.01 0.08 -0.07 -0.07 0.02 -0.04 -0.05 -0.05 17 1 -0.24 -0.02 0.08 -0.07 -0.17 0.05 0.12 -0.13 -0.01 18 1 0.13 0.00 -0.13 0.01 0.11 0.01 -0.22 -0.14 0.17 19 8 -0.05 0.11 0.04 -0.05 -0.14 -0.01 -0.02 0.03 0.01 20 8 0.05 0.11 -0.04 -0.05 0.15 -0.01 0.02 0.03 -0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 0.20 0.00 -0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 0.25 0.00 -0.10 0.00 23 1 0.00 -0.15 0.00 -0.18 0.00 0.18 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 1032.5842 1046.9930 1051.9004 Red. masses -- 3.9001 2.6765 2.4251 Frc consts -- 2.4500 1.7286 1.5810 IR Inten -- 0.7652 7.3135 8.9380 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.08 -0.03 0.00 -0.01 -0.02 -0.01 0.05 2 6 -0.10 0.21 0.05 0.15 0.00 0.02 0.04 0.04 -0.12 3 6 0.10 0.21 -0.05 0.15 0.00 0.02 0.04 -0.04 -0.12 4 6 -0.04 -0.09 -0.08 -0.03 0.00 -0.01 -0.02 0.01 0.05 5 1 -0.06 -0.18 0.02 0.13 0.03 0.02 0.04 -0.25 -0.10 6 1 0.06 -0.18 -0.02 0.13 -0.03 0.02 0.04 0.25 -0.10 7 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.05 -0.11 0.05 8 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.02 -0.21 0.09 9 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.05 0.11 0.05 10 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.02 0.21 0.09 11 1 0.26 0.22 -0.14 0.14 0.00 0.06 0.16 -0.04 -0.12 12 1 -0.26 0.22 0.14 0.14 0.00 0.06 0.16 0.04 -0.12 13 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.05 0.15 0.03 14 1 0.05 0.01 0.04 -0.17 0.36 0.12 -0.06 0.05 -0.02 15 1 -0.24 0.00 0.15 0.06 -0.07 0.00 -0.21 0.45 0.08 16 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.05 -0.15 0.03 17 1 -0.05 0.01 -0.04 -0.17 -0.36 0.12 -0.06 -0.05 -0.02 18 1 0.24 0.00 -0.15 0.06 0.07 0.00 -0.21 -0.45 0.08 19 8 0.04 0.05 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.05 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 23 1 0.00 -0.07 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1105.9680 1109.2684 1136.1907 Red. masses -- 6.0907 1.7924 2.6192 Frc consts -- 4.3894 1.2994 1.9921 IR Inten -- 17.6565 0.0219 155.5147 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.03 -0.01 -0.04 -0.01 -0.01 0.00 0.00 2 6 -0.06 0.01 -0.02 0.02 0.01 0.11 0.03 0.00 0.00 3 6 0.06 0.01 0.02 -0.02 0.01 -0.11 0.03 0.00 0.00 4 6 -0.03 0.01 -0.03 0.01 -0.04 0.01 -0.01 0.00 0.00 5 1 -0.03 -0.02 0.01 0.01 -0.19 -0.11 0.02 0.04 0.02 6 1 0.03 -0.02 -0.01 -0.01 -0.19 0.11 0.02 -0.04 0.02 7 6 0.34 -0.03 -0.17 0.01 0.03 -0.06 0.09 0.05 -0.02 8 1 0.22 -0.26 -0.08 0.01 0.14 -0.10 0.00 -0.22 0.09 9 6 -0.34 -0.03 0.17 -0.01 0.03 0.06 0.09 -0.05 -0.02 10 1 -0.22 -0.26 0.08 -0.01 0.14 0.10 0.00 0.22 0.09 11 1 0.28 0.01 0.14 -0.15 0.02 -0.45 -0.22 0.00 -0.20 12 1 -0.28 0.01 -0.14 0.15 0.02 0.45 -0.22 0.00 -0.20 13 6 0.00 0.02 -0.02 0.05 0.00 0.11 -0.01 0.00 0.01 14 1 0.06 0.07 0.00 -0.25 -0.10 0.05 -0.03 0.02 0.02 15 1 0.00 -0.07 0.04 0.17 0.13 -0.18 0.07 -0.14 -0.03 16 6 0.00 0.02 0.02 -0.05 0.00 -0.11 -0.01 0.00 0.01 17 1 -0.06 0.07 0.00 0.25 -0.10 -0.05 -0.03 -0.02 0.02 18 1 0.00 -0.07 -0.04 -0.17 0.13 0.18 0.07 0.14 -0.03 19 8 -0.17 0.07 0.09 -0.02 0.01 0.02 -0.10 0.05 0.10 20 8 0.17 0.07 -0.09 0.02 0.01 -0.02 -0.10 -0.05 0.10 21 6 0.00 -0.20 0.00 0.00 -0.03 0.00 0.06 0.00 -0.23 22 1 0.00 0.10 0.00 0.00 0.08 0.00 -0.10 0.00 0.35 23 1 0.00 0.31 0.00 0.00 -0.02 0.00 0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1147.7209 1169.8542 1190.7518 Red. masses -- 1.0390 1.3321 1.8402 Frc consts -- 0.8063 1.0741 1.5373 IR Inten -- 1.8388 12.7245 122.6176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.02 3 6 0.00 -0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.02 4 6 0.00 -0.02 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.00 5 1 -0.02 0.49 0.31 -0.02 0.10 0.06 0.03 -0.09 -0.04 6 1 -0.02 -0.49 0.31 -0.02 -0.10 0.06 0.03 0.09 -0.04 7 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.02 0.04 8 1 0.05 -0.15 0.07 0.03 0.19 -0.10 0.03 -0.36 0.18 9 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 0.02 0.04 10 1 0.05 0.15 0.07 0.03 -0.19 -0.10 0.03 0.36 0.18 11 1 0.07 -0.01 -0.30 0.30 0.00 0.17 -0.29 0.01 -0.16 12 1 0.07 0.01 -0.30 0.30 0.00 0.17 -0.29 -0.01 -0.16 13 6 0.01 0.01 0.00 0.01 -0.01 -0.02 -0.01 0.02 0.02 14 1 -0.07 0.13 0.04 0.04 -0.03 -0.03 0.04 -0.06 -0.01 15 1 -0.05 0.09 0.03 -0.16 0.24 0.08 0.12 -0.18 -0.06 16 6 0.01 -0.01 0.00 0.01 0.01 -0.02 -0.01 -0.02 0.02 17 1 -0.07 -0.13 0.04 0.04 0.03 -0.03 0.04 0.06 -0.01 18 1 -0.05 -0.09 0.03 -0.16 -0.24 0.08 0.12 0.18 -0.06 19 8 0.01 -0.01 -0.01 0.04 0.01 0.02 0.10 -0.01 -0.04 20 8 0.01 0.01 -0.01 0.04 -0.01 0.02 0.10 0.01 -0.04 21 6 0.00 0.00 0.02 -0.12 0.00 -0.06 -0.14 0.00 0.00 22 1 0.02 0.00 -0.05 -0.26 0.00 0.44 -0.23 0.00 0.33 23 1 -0.06 0.00 0.02 0.39 0.00 -0.12 0.28 0.00 -0.05 34 35 36 A A A Frequencies -- 1205.4594 1216.8811 1254.3242 Red. masses -- 1.2521 1.0653 1.2582 Frc consts -- 1.0720 0.9294 1.1663 IR Inten -- 2.9907 0.1875 0.0905 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 3 6 -0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.04 -0.23 -0.14 0.00 0.01 0.00 0.00 -0.03 -0.01 6 1 -0.04 0.23 -0.14 0.00 0.01 0.00 0.00 -0.03 0.01 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.02 8 1 0.02 0.01 -0.01 0.01 -0.09 0.04 0.10 0.16 -0.03 9 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 10 1 0.02 -0.01 -0.01 -0.01 -0.09 -0.04 -0.10 0.16 0.03 11 1 0.21 0.04 -0.29 0.01 0.00 0.04 -0.41 0.00 -0.15 12 1 0.21 -0.04 -0.29 -0.01 0.00 -0.04 0.41 0.00 0.15 13 6 0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 -0.04 14 1 -0.30 0.40 0.15 0.00 0.01 0.00 -0.07 0.31 0.08 15 1 0.10 -0.06 -0.05 0.00 -0.01 0.00 0.09 -0.38 -0.01 16 6 0.05 0.03 0.01 0.00 0.00 0.00 0.06 -0.01 0.04 17 1 -0.30 -0.40 0.15 0.00 0.01 0.00 0.07 0.31 -0.08 18 1 0.10 0.06 -0.05 0.00 -0.01 0.00 -0.09 -0.38 0.01 19 8 0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 0.01 20 8 0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 -0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.03 0.00 0.05 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.04 0.00 -0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1265.1396 1276.5326 1317.4705 Red. masses -- 1.6956 1.3502 1.3853 Frc consts -- 1.5990 1.2963 1.4166 IR Inten -- 1.7095 0.8602 0.3958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 2 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 4 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 5 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.02 0.01 6 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.02 -0.01 7 6 -0.05 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 8 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 9 6 -0.05 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 10 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 11 1 0.14 0.06 -0.23 0.40 0.02 -0.25 0.21 0.02 -0.13 12 1 0.14 -0.06 -0.23 -0.40 0.02 0.25 -0.21 0.02 0.13 13 6 -0.01 -0.01 -0.04 0.05 -0.01 -0.06 -0.02 0.03 0.01 14 1 0.15 -0.10 -0.06 -0.17 0.41 0.08 0.14 -0.18 -0.06 15 1 -0.26 0.31 0.14 0.11 -0.19 -0.02 0.02 -0.01 -0.01 16 6 -0.01 0.01 -0.04 -0.05 -0.01 0.06 0.02 0.03 -0.01 17 1 0.15 0.10 -0.06 0.17 0.41 -0.08 -0.14 -0.18 0.06 18 1 -0.26 -0.31 0.14 -0.11 -0.19 0.02 -0.02 -0.01 0.01 19 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 20 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 21 6 0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1334.6944 1348.0787 1350.7888 Red. masses -- 1.3330 1.2357 1.4629 Frc consts -- 1.3991 1.3231 1.5726 IR Inten -- 0.2588 1.9236 0.4042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 2 6 0.01 -0.02 -0.01 -0.03 0.02 0.00 -0.04 0.02 -0.10 3 6 -0.01 -0.02 0.01 -0.03 -0.02 0.00 0.04 0.02 0.10 4 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 5 1 -0.01 0.25 0.15 0.00 0.00 0.00 0.00 0.12 0.12 6 1 0.01 0.25 -0.15 0.00 0.00 0.00 0.00 0.12 -0.12 7 6 0.00 0.03 -0.01 -0.03 -0.02 -0.01 0.05 0.02 0.03 8 1 -0.10 -0.18 0.06 0.50 0.10 -0.01 -0.22 -0.08 0.05 9 6 0.00 0.03 0.01 -0.03 0.02 -0.01 -0.05 0.02 -0.03 10 1 0.10 -0.18 -0.06 0.50 -0.10 -0.01 0.22 -0.08 -0.05 11 1 0.09 -0.01 -0.24 0.24 -0.01 -0.12 -0.18 0.03 -0.44 12 1 -0.09 -0.01 0.24 0.24 0.01 -0.12 0.18 0.03 0.44 13 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.03 -0.02 14 1 0.20 -0.27 -0.09 0.16 -0.16 -0.07 0.02 -0.01 -0.01 15 1 0.21 -0.33 -0.12 0.20 -0.21 -0.12 -0.19 0.32 0.11 16 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.03 0.02 17 1 -0.20 -0.27 0.09 0.16 0.16 -0.07 -0.02 -0.01 0.01 18 1 -0.21 -0.33 0.12 0.20 0.21 -0.12 0.19 0.32 -0.11 19 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 20 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.15 0.00 23 1 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.10 0.00 43 44 45 A A A Frequencies -- 1361.0316 1368.0302 1407.0350 Red. masses -- 1.2706 1.4324 1.4876 Frc consts -- 1.3867 1.5794 1.7352 IR Inten -- 0.0257 2.4173 1.4148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.03 2 6 0.02 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 3 6 -0.02 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 4 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.03 5 1 -0.02 0.31 0.18 -0.01 0.02 0.01 0.00 -0.02 -0.05 6 1 0.02 0.31 -0.18 -0.01 -0.02 0.01 0.00 0.02 -0.05 7 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 8 1 0.54 0.02 0.02 -0.34 -0.30 0.16 -0.41 0.18 -0.14 9 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 10 1 -0.54 0.02 -0.02 -0.34 0.30 0.16 -0.41 -0.18 -0.14 11 1 0.01 0.02 -0.12 0.40 0.00 0.13 -0.01 -0.03 -0.41 12 1 -0.01 0.02 0.12 0.40 0.00 0.13 -0.01 0.03 -0.41 13 6 0.02 -0.01 -0.01 0.00 0.05 0.01 -0.01 0.05 -0.01 14 1 -0.04 0.03 0.01 0.07 -0.09 -0.04 0.16 -0.20 -0.09 15 1 -0.06 0.09 0.04 0.15 -0.16 -0.08 0.02 -0.07 0.02 16 6 -0.02 -0.02 0.01 0.00 -0.05 0.01 -0.01 -0.05 -0.01 17 1 0.04 0.03 -0.01 0.07 0.09 -0.04 0.16 0.20 -0.09 18 1 0.06 0.09 -0.04 0.15 0.16 -0.08 0.02 0.07 0.02 19 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 20 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -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 -0.21 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 46 47 48 A A A Frequencies -- 1421.6181 1448.2395 1501.6782 Red. masses -- 1.6470 1.2825 1.0791 Frc consts -- 1.9612 1.5849 1.4337 IR Inten -- 0.6971 9.9220 0.4171 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.01 0.04 0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 3 6 0.01 0.04 -0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 4 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 -0.01 0.40 0.19 0.00 -0.02 -0.01 0.00 0.03 0.01 6 1 0.01 0.40 -0.19 0.00 -0.02 0.01 0.00 0.03 -0.01 7 6 0.04 -0.03 0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 8 1 -0.34 0.17 -0.10 0.20 0.08 -0.01 -0.05 0.02 -0.01 9 6 -0.04 -0.03 -0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 10 1 0.34 0.17 0.10 -0.20 0.08 0.01 0.05 0.02 0.01 11 1 -0.01 0.04 0.23 0.04 0.00 0.01 -0.01 0.01 0.01 12 1 0.01 0.04 -0.23 -0.04 0.00 -0.01 0.01 0.01 -0.01 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 14 1 -0.07 0.19 0.07 -0.01 -0.02 -0.01 -0.42 -0.23 -0.13 15 1 0.00 0.06 -0.05 -0.02 0.00 0.03 -0.13 -0.24 0.41 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 17 1 0.07 0.19 -0.07 0.01 -0.02 0.01 0.42 -0.23 0.13 18 1 0.00 0.06 0.05 0.02 0.00 -0.03 0.13 -0.24 -0.41 19 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 0.61 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1520.8818 1565.1951 1690.7343 Red. masses -- 1.0949 1.0959 5.7648 Frc consts -- 1.4921 1.5818 9.7093 IR Inten -- 3.4660 3.6995 1.2448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.46 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.46 0.06 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 8 1 -0.03 0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.02 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.03 -0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.02 11 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 0.07 -0.28 12 1 -0.02 0.01 -0.01 0.00 0.00 0.01 0.02 -0.07 -0.28 13 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.42 0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 15 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.02 0.00 0.05 16 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.42 -0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 18 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.02 0.00 0.05 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 0.00 0.00 0.01 -0.15 0.00 0.69 0.01 0.00 -0.04 23 1 -0.01 0.00 0.00 -0.70 0.00 0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3002.5475 3037.1397 3042.5567 Red. masses -- 1.0613 1.0849 1.0682 Frc consts -- 5.6371 5.8962 5.8261 IR Inten -- 106.7844 3.0086 31.0181 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 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 0.01 0.02 8 1 0.00 -0.01 -0.03 -0.05 0.25 0.62 0.02 -0.08 -0.20 9 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.01 -0.02 10 1 0.00 0.01 -0.03 0.05 0.25 -0.62 -0.02 -0.08 0.21 11 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 12 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 13 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.02 -0.04 14 1 0.00 0.00 0.00 -0.01 -0.07 0.20 -0.03 -0.21 0.58 15 1 0.00 0.00 0.00 -0.06 -0.02 -0.04 -0.20 -0.08 -0.14 16 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.04 17 1 0.00 0.00 0.00 0.01 -0.07 -0.20 0.03 -0.21 -0.58 18 1 0.00 0.00 0.00 0.06 -0.02 0.04 0.20 -0.08 0.14 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 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.35 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.8733 3056.5371 3062.7318 Red. masses -- 1.0820 1.0724 1.1032 Frc consts -- 5.9335 5.9027 6.0972 IR Inten -- 8.4756 96.7004 87.0491 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 0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 0.01 0.02 8 1 -0.04 0.22 0.54 -0.02 0.11 0.28 0.02 -0.09 -0.22 9 6 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 -0.01 0.02 10 1 -0.04 -0.22 0.54 -0.02 -0.11 0.28 0.02 0.09 -0.22 11 1 0.00 0.02 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 12 1 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 13 6 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.00 0.00 0.00 14 1 0.01 0.12 -0.32 -0.02 -0.18 0.49 0.00 0.03 -0.09 15 1 0.11 0.05 0.08 -0.21 -0.09 -0.15 0.05 0.02 0.03 16 6 -0.01 0.01 0.02 0.02 -0.02 -0.03 0.00 0.00 0.00 17 1 0.01 -0.12 -0.32 -0.02 0.18 0.49 0.00 -0.03 -0.09 18 1 0.11 -0.05 0.08 -0.21 0.09 -0.15 0.05 -0.02 0.03 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 0.01 0.00 0.01 0.02 0.00 0.02 0.07 0.00 0.05 22 1 -0.18 0.00 -0.05 -0.27 0.00 -0.07 -0.84 0.00 -0.23 23 1 -0.01 0.00 -0.11 -0.01 0.00 -0.13 -0.02 0.00 -0.30 58 59 60 A A A Frequencies -- 3092.5448 3096.3116 3097.6463 Red. masses -- 1.0974 1.0891 1.0885 Frc consts -- 6.1836 6.1517 6.1537 IR Inten -- 8.0353 58.6819 7.8344 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 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 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 0.02 0.00 -0.03 0.03 0.00 0.03 -0.03 6 1 0.00 -0.01 -0.02 0.00 -0.03 -0.03 0.00 -0.03 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.01 0.03 0.00 0.01 0.04 0.00 -0.04 -0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.01 -0.03 0.00 0.01 -0.04 0.00 0.04 -0.09 11 1 -0.01 0.37 0.01 -0.01 0.59 0.02 -0.01 0.69 0.02 12 1 0.01 0.37 -0.01 0.01 0.59 -0.02 -0.01 -0.69 0.02 13 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 14 1 0.02 0.09 -0.22 -0.01 -0.04 0.09 0.01 0.04 -0.11 15 1 -0.43 -0.19 -0.27 0.29 0.13 0.18 -0.02 -0.01 -0.01 16 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.01 17 1 -0.02 0.09 0.22 0.01 -0.04 -0.09 0.01 -0.04 -0.11 18 1 0.43 -0.19 0.27 -0.29 0.13 -0.18 -0.02 0.01 -0.01 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 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3111.9626 3183.4937 3205.9025 Red. masses -- 1.1011 1.0858 1.1023 Frc consts -- 6.2826 6.4835 6.6751 IR Inten -- 43.6457 6.2328 24.0053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 5 1 0.00 0.00 0.00 -0.04 -0.39 0.58 -0.04 -0.40 0.58 6 1 0.00 0.00 0.00 0.04 -0.39 -0.58 -0.04 0.40 0.58 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 1 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.11 0.27 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.50 0.22 0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.11 0.27 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.50 -0.22 0.32 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 -- 884.237381552.223321703.06614 X 0.99968 0.00000 -0.02534 Y 0.00000 1.00000 0.00000 Z 0.02534 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09795 0.05580 0.05086 Rotational constants (GHZ): 2.04101 1.16268 1.05970 Zero-point vibrational energy 523375.0 (Joules/Mol) 125.08963 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.51 261.86 318.49 321.68 490.36 (Kelvin) 502.65 587.24 694.80 816.80 921.89 938.48 1056.39 1069.74 1134.75 1167.57 1196.25 1233.81 1241.51 1313.40 1376.88 1401.11 1430.19 1435.50 1439.31 1485.66 1506.39 1513.45 1591.24 1595.99 1634.72 1651.31 1683.16 1713.22 1734.39 1750.82 1804.69 1820.25 1836.64 1895.54 1920.33 1939.58 1943.48 1958.22 1968.29 2024.41 2045.39 2083.69 2160.58 2188.21 2251.96 2432.59 4319.99 4369.76 4377.55 4389.52 4397.67 4406.58 4449.48 4454.90 4456.82 4477.41 4580.33 4612.57 Zero-point correction= 0.199343 (Hartree/Particle) Thermal correction to Energy= 0.207489 Thermal correction to Enthalpy= 0.208433 Thermal correction to Gibbs Free Energy= 0.166363 Sum of electronic and zero-point Energies= -500.403150 Sum of electronic and thermal Energies= -500.395004 Sum of electronic and thermal Enthalpies= -500.394060 Sum of electronic and thermal Free Energies= -500.436130 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.201 33.928 88.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 128.424 27.967 18.338 Vibration 1 0.600 1.962 3.850 Vibration 2 0.630 1.864 2.308 Vibration 3 0.648 1.809 1.948 Vibration 4 0.649 1.805 1.930 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.577 1.169 Vibration 7 0.773 1.453 0.933 Vibration 8 0.839 1.288 0.702 Vibration 9 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.300914D-76 -76.521557 -176.197397 Total V=0 0.147799D+16 15.169670 34.929457 Vib (Bot) 0.745830D-90 -90.127360 -207.525916 Vib (Bot) 1 0.252081D+01 0.401540 0.924580 Vib (Bot) 2 0.110280D+01 0.042497 0.097854 Vib (Bot) 3 0.893065D+00 -0.049117 -0.113096 Vib (Bot) 4 0.883389D+00 -0.053848 -0.123990 Vib (Bot) 5 0.544541D+00 -0.263969 -0.607812 Vib (Bot) 6 0.528330D+00 -0.277095 -0.638034 Vib (Bot) 7 0.434073D+00 -0.362437 -0.834543 Vib (Bot) 8 0.345466D+00 -0.461595 -1.062862 Vib (Bot) 9 0.271715D+00 -0.565887 -1.303002 Vib (V=0) 0.366326D+02 1.563867 3.600938 Vib (V=0) 1 0.306992D+01 0.487127 1.121651 Vib (V=0) 2 0.171086D+01 0.233213 0.536994 Vib (V=0) 3 0.152351D+01 0.182844 0.421014 Vib (V=0) 4 0.151507D+01 0.180434 0.415464 Vib (V=0) 5 0.123927D+01 0.093167 0.214525 Vib (V=0) 6 0.122741D+01 0.088991 0.204910 Vib (V=0) 7 0.116213D+01 0.065256 0.150257 Vib (V=0) 8 0.110774D+01 0.044437 0.102321 Vib (V=0) 9 0.106906D+01 0.029002 0.066779 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547298D+06 5.738224 13.212748 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000446 0.000041542 0.000021194 2 6 -0.000001463 -0.000024760 -0.000056930 3 6 -0.000001729 0.000024642 -0.000056304 4 6 -0.000002486 -0.000041223 0.000020950 5 1 -0.000001172 -0.000010190 0.000004446 6 1 -0.000001386 0.000010117 0.000004305 7 6 0.000052134 0.000078540 -0.000014841 8 1 0.000008479 0.000007603 0.000004856 9 6 0.000052031 -0.000078566 -0.000013803 10 1 0.000008855 -0.000007387 0.000005159 11 1 -0.000002214 -0.000015229 0.000005096 12 1 -0.000002176 0.000015119 0.000005151 13 6 0.000011669 0.000029275 0.000010554 14 1 -0.000002965 -0.000002360 0.000005402 15 1 -0.000010051 -0.000002737 -0.000003906 16 6 0.000010949 -0.000029535 0.000010953 17 1 -0.000002972 0.000002251 0.000005416 18 1 -0.000010162 0.000002690 -0.000003787 19 8 -0.000041545 0.000010056 0.000041451 20 8 -0.000041706 -0.000009125 0.000040578 21 6 0.000002757 -0.000001274 -0.000055160 22 1 -0.000013599 0.000000296 0.000022997 23 1 -0.000010802 0.000000257 -0.000003776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078566 RMS 0.000025447 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064098 RMS 0.000011029 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 --- 0.00159 0.00352 0.00475 0.01046 0.01356 Eigenvalues --- 0.01917 0.02186 0.02583 0.02722 0.03330 Eigenvalues --- 0.03835 0.03993 0.04031 0.04167 0.04275 Eigenvalues --- 0.04513 0.04921 0.05561 0.05918 0.06277 Eigenvalues --- 0.06713 0.06726 0.07706 0.07988 0.08392 Eigenvalues --- 0.08587 0.08730 0.09482 0.09744 0.10437 Eigenvalues --- 0.10696 0.11002 0.11073 0.11404 0.12301 Eigenvalues --- 0.17020 0.17323 0.19545 0.20258 0.22012 Eigenvalues --- 0.22874 0.23930 0.24514 0.24562 0.26981 Eigenvalues --- 0.27484 0.29648 0.30105 0.31372 0.32164 Eigenvalues --- 0.32832 0.32900 0.33245 0.33487 0.33874 Eigenvalues --- 0.33939 0.33998 0.34213 0.34843 0.35942 Eigenvalues --- 0.36036 0.39912 0.53144 Angle between quadratic step and forces= 65.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015255 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85511 0.00003 0.00000 0.00014 0.00014 2.85525 R2 2.52951 -0.00002 0.00000 -0.00005 -0.00005 2.52946 R3 2.05196 0.00001 0.00000 0.00002 0.00002 2.05199 R4 2.92774 -0.00001 0.00000 -0.00009 -0.00009 2.92765 R5 2.06597 -0.00001 0.00000 -0.00005 -0.00005 2.06592 R6 2.94244 -0.00001 0.00000 -0.00006 -0.00006 2.94239 R7 2.85512 0.00003 0.00000 0.00014 0.00014 2.85525 R8 2.92774 -0.00001 0.00000 -0.00009 -0.00009 2.92765 R9 2.06597 -0.00002 0.00000 -0.00005 -0.00005 2.06592 R10 2.94244 -0.00001 0.00000 -0.00005 -0.00005 2.94239 R11 2.05197 0.00001 0.00000 0.00002 0.00002 2.05199 R12 2.07285 -0.00001 0.00000 -0.00002 -0.00002 2.07283 R13 2.93615 -0.00006 0.00000 -0.00039 -0.00039 2.93576 R14 2.69313 0.00006 0.00000 0.00020 0.00020 2.69333 R15 2.07285 -0.00001 0.00000 -0.00002 -0.00002 2.07283 R16 2.69313 0.00006 0.00000 0.00019 0.00019 2.69333 R17 2.07222 -0.00001 0.00000 -0.00001 -0.00001 2.07221 R18 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 R19 2.93966 0.00002 0.00000 0.00011 0.00011 2.93978 R20 2.07222 -0.00001 0.00000 -0.00001 -0.00001 2.07221 R21 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 R22 2.67209 -0.00002 0.00000 -0.00008 -0.00008 2.67201 R23 2.67208 -0.00002 0.00000 -0.00008 -0.00008 2.67201 R24 2.07291 0.00001 0.00000 0.00005 0.00005 2.07296 R25 2.07875 0.00000 0.00000 0.00002 0.00002 2.07878 A1 1.99733 0.00000 0.00000 -0.00002 -0.00002 1.99730 A2 2.12155 0.00000 0.00000 -0.00007 -0.00007 2.12149 A3 2.16431 0.00001 0.00000 0.00009 0.00009 2.16440 A4 1.89950 -0.00001 0.00000 -0.00007 -0.00007 1.89943 A5 1.96491 0.00000 0.00000 -0.00007 -0.00007 1.96484 A6 1.88954 0.00000 0.00000 -0.00003 -0.00003 1.88951 A7 1.91597 0.00000 0.00000 0.00003 0.00003 1.91600 A8 1.85150 0.00000 0.00000 0.00008 0.00008 1.85158 A9 1.93852 0.00000 0.00000 0.00006 0.00006 1.93858 A10 1.89949 -0.00001 0.00000 -0.00007 -0.00007 1.89943 A11 1.96490 0.00000 0.00000 -0.00007 -0.00007 1.96484 A12 1.88954 0.00000 0.00000 -0.00003 -0.00003 1.88951 A13 1.91597 0.00000 0.00000 0.00003 0.00003 1.91600 A14 1.85150 0.00000 0.00000 0.00008 0.00008 1.85158 A15 1.93852 0.00000 0.00000 0.00006 0.00006 1.93858 A16 1.99733 0.00000 0.00000 -0.00002 -0.00002 1.99730 A17 2.16431 0.00001 0.00000 0.00009 0.00009 2.16439 A18 2.12155 0.00000 0.00000 -0.00007 -0.00007 2.12149 A19 1.90780 -0.00001 0.00000 -0.00001 -0.00001 1.90778 A20 1.91134 0.00001 0.00000 0.00007 0.00007 1.91142 A21 1.98518 0.00000 0.00000 -0.00012 -0.00012 1.98506 A22 1.95356 0.00000 0.00000 -0.00003 -0.00003 1.95353 A23 1.87457 0.00001 0.00000 0.00004 0.00004 1.87461 A24 1.83120 0.00000 0.00000 0.00005 0.00005 1.83125 A25 1.91135 0.00001 0.00000 0.00007 0.00007 1.91142 A26 1.90780 -0.00001 0.00000 -0.00002 -0.00002 1.90778 A27 1.98517 0.00000 0.00000 -0.00011 -0.00011 1.98506 A28 1.95356 0.00000 0.00000 -0.00003 -0.00003 1.95353 A29 1.83120 0.00000 0.00000 0.00006 0.00006 1.83125 A30 1.87458 0.00001 0.00000 0.00003 0.00003 1.87461 A31 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A32 1.90644 0.00000 0.00000 0.00001 0.00001 1.90645 A33 1.90894 -0.00001 0.00000 -0.00002 -0.00002 1.90892 A34 1.86438 0.00000 0.00000 0.00003 0.00003 1.86441 A35 1.93452 0.00000 0.00000 -0.00004 -0.00004 1.93448 A36 1.93705 0.00001 0.00000 0.00002 0.00002 1.93707 A37 1.90894 -0.00001 0.00000 -0.00002 -0.00002 1.90892 A38 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A39 1.90644 0.00000 0.00000 0.00001 0.00001 1.90645 A40 1.93452 0.00000 0.00000 -0.00003 -0.00003 1.93448 A41 1.93705 0.00001 0.00000 0.00002 0.00002 1.93707 A42 1.86438 0.00000 0.00000 0.00003 0.00003 1.86441 A43 1.89776 0.00001 0.00000 0.00006 0.00006 1.89782 A44 1.89777 0.00001 0.00000 0.00005 0.00005 1.89782 A45 1.88459 -0.00002 0.00000 0.00008 0.00008 1.88467 A46 1.89983 0.00002 0.00000 0.00015 0.00015 1.89997 A47 1.92920 0.00000 0.00000 -0.00005 -0.00005 1.92915 A48 1.89984 0.00002 0.00000 0.00014 0.00014 1.89997 A49 1.92920 0.00000 0.00000 -0.00005 -0.00005 1.92915 A50 1.92041 -0.00002 0.00000 -0.00025 -0.00025 1.92016 D1 -0.99725 0.00001 0.00000 0.00003 0.00003 -0.99722 D2 -3.12550 0.00001 0.00000 0.00009 0.00009 -3.12540 D3 1.00785 0.00001 0.00000 0.00008 0.00008 1.00793 D4 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 D5 0.01550 0.00000 0.00000 0.00006 0.00006 0.01556 D6 -2.13434 0.00000 0.00000 0.00005 0.00005 -2.13429 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 3.14098 0.00000 0.00000 -0.00003 -0.00003 3.14095 D9 -3.14096 0.00000 0.00000 0.00001 0.00001 -3.14095 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09239 0.00000 0.00000 0.00004 0.00004 3.09243 D12 0.94638 0.00000 0.00000 0.00004 0.00004 0.94642 D13 -1.09597 0.00000 0.00000 0.00000 0.00000 -1.09597 D14 -1.03310 0.00000 0.00000 -0.00007 -0.00007 -1.03318 D15 3.10407 0.00000 0.00000 -0.00007 -0.00007 3.10400 D16 1.06172 0.00000 0.00000 -0.00012 -0.00012 1.06160 D17 1.06274 0.00000 0.00000 0.00007 0.00007 1.06280 D18 -1.08327 0.00000 0.00000 0.00007 0.00007 -1.08320 D19 -3.12563 0.00000 0.00000 0.00002 0.00002 -3.12560 D20 -0.95471 -0.00001 0.00000 -0.00006 -0.00006 -0.95476 D21 -3.07821 0.00000 0.00000 0.00000 0.00000 -3.07820 D22 1.16848 0.00000 0.00000 -0.00004 -0.00004 1.16844 D23 1.08166 -0.00001 0.00000 -0.00011 -0.00011 1.08154 D24 -1.04185 0.00000 0.00000 -0.00005 -0.00005 -1.04190 D25 -3.07834 0.00000 0.00000 -0.00010 -0.00010 -3.07844 D26 -3.12043 0.00000 0.00000 0.00001 0.00001 -3.12043 D27 1.03925 0.00000 0.00000 0.00006 0.00006 1.03932 D28 -0.99725 0.00000 0.00000 0.00002 0.00002 -0.99723 D29 0.99723 0.00000 0.00000 -0.00002 -0.00002 0.99722 D30 -2.14375 0.00000 0.00000 0.00000 0.00000 -2.14375 D31 3.12548 0.00000 0.00000 -0.00007 -0.00007 3.12540 D32 -0.01550 0.00000 0.00000 -0.00006 -0.00006 -0.01556 D33 -1.00787 -0.00001 0.00000 -0.00006 -0.00006 -1.00793 D34 2.13434 0.00000 0.00000 -0.00004 -0.00004 2.13429 D35 -0.94641 0.00000 0.00000 -0.00001 -0.00001 -0.94642 D36 -3.09242 0.00000 0.00000 -0.00001 -0.00001 -3.09243 D37 1.09594 0.00000 0.00000 0.00004 0.00004 1.09597 D38 -3.10410 0.00000 0.00000 0.00010 0.00010 -3.10400 D39 1.03308 0.00000 0.00000 0.00010 0.00010 1.03318 D40 -1.06175 0.00000 0.00000 0.00015 0.00015 -1.06160 D41 1.08324 0.00000 0.00000 -0.00004 -0.00004 1.08320 D42 -1.06277 0.00000 0.00000 -0.00003 -0.00003 -1.06280 D43 3.12559 0.00000 0.00000 0.00001 0.00001 3.12560 D44 3.07819 0.00000 0.00000 0.00001 0.00001 3.07820 D45 -1.16849 0.00000 0.00000 0.00006 0.00006 -1.16844 D46 0.95469 0.00001 0.00000 0.00007 0.00007 0.95476 D47 1.04184 0.00000 0.00000 0.00006 0.00006 1.04190 D48 3.07833 0.00000 0.00000 0.00011 0.00011 3.07844 D49 -1.08167 0.00001 0.00000 0.00012 0.00012 -1.08154 D50 -1.03927 0.00000 0.00000 -0.00005 -0.00005 -1.03932 D51 0.99723 0.00000 0.00000 0.00000 0.00000 0.99723 D52 3.12042 0.00000 0.00000 0.00001 0.00001 3.12043 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 2.11867 0.00000 0.00000 -0.00002 -0.00002 2.11864 D55 -2.13702 0.00000 0.00000 0.00003 0.00003 -2.13699 D56 -2.11861 0.00000 0.00000 -0.00003 -0.00003 -2.11864 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 2.02754 0.00000 0.00000 0.00002 0.00002 2.02756 D59 2.13708 0.00000 0.00000 -0.00009 -0.00009 2.13699 D60 -2.02747 0.00000 0.00000 -0.00009 -0.00009 -2.02756 D61 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D62 1.86132 0.00001 0.00000 0.00049 0.00049 1.86181 D63 -2.30837 0.00001 0.00000 0.00043 0.00043 -2.30795 D64 -0.22710 0.00000 0.00000 0.00043 0.00043 -0.22667 D65 -1.86137 -0.00001 0.00000 -0.00044 -0.00044 -1.86181 D66 0.22704 0.00000 0.00000 -0.00037 -0.00037 0.22667 D67 2.30831 -0.00001 0.00000 -0.00036 -0.00036 2.30795 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.10981 0.00000 0.00000 -0.00005 -0.00005 2.10976 D70 -2.10461 0.00000 0.00000 -0.00002 -0.00002 -2.10463 D71 -2.10979 0.00000 0.00000 0.00003 0.00003 -2.10976 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 2.06877 0.00000 0.00000 0.00002 0.00002 2.06879 D74 2.10463 0.00000 0.00000 0.00000 0.00000 2.10463 D75 -2.06875 0.00000 0.00000 -0.00004 -0.00004 -2.06879 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 0.37902 -0.00001 0.00000 -0.00069 -0.00069 0.37833 D78 2.43887 0.00001 0.00000 -0.00041 -0.00041 2.43846 D79 -1.73321 0.00000 0.00000 -0.00065 -0.00065 -1.73386 D80 -0.37900 0.00001 0.00000 0.00067 0.00067 -0.37833 D81 -2.43883 -0.00001 0.00000 0.00038 0.00038 -2.43846 D82 1.73323 0.00000 0.00000 0.00063 0.00063 1.73386 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001299 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-5.651920D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3386 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5571 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5109 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0933 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5571 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0859 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0969 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5537 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.4251 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0969 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4251 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0966 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0966 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0933 -DE/DX = 0.0 ! ! R22 R(19,21) 1.414 -DE/DX = 0.0 ! ! R23 R(20,21) 1.414 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0969 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4384 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5561 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0056 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8333 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5808 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2627 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.777 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0829 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0689 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.833 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5807 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2627 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7771 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0832 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.0689 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4384 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0056 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5561 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3087 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.512 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7424 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9308 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.4052 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9199 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5121 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3091 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7417 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9307 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9199 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.4054 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5433 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2309 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3744 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.821 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8398 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9847 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3744 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5433 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2309 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8398 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9847 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.821 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7339 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7342 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.9789 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8521 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5349 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8526 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5349 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0314 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1383 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0779 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7454 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8276 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.888 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2887 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9648 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.964 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.1809 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2237 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.7946 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.1925 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8503 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.832 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 60.8903 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0669 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0852 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7006 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3683 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.949 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9743 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.6934 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3761 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7876 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5447 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.138 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1373 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8276 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0767 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8882 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7466 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2885 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2254 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.1829 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.7925 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8517 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.1908 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8338 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0652 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -60.8923 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0831 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3675 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9498 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.6998 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.6928 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3756 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9749 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5456 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1371 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7867 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0014 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.3906 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.442 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.3873 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.002 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.1693 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4456 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.1652 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0022 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.6456 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.2601 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -13.0121 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.6488 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 13.0085 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.2566 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0007 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8834 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5852 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.882 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0006 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.532 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5866 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5307 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0007 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.7165 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.7367 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.3054 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.715 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.7349 -DE/DX = 0.0 ! ! 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who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 13 minutes 6.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 13:51:00 2018.