Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8176. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS _endo\aoz15_TS_endo_B3LYP_level.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60021 -0.70315 1.45283 C -0.98992 -1.35653 0.29145 C -0.99132 1.35683 0.29041 C -0.6007 0.70481 1.45216 C -2.08064 -0.77199 -0.57408 H -2.01772 -1.15794 -1.60831 H -3.05403 -1.13808 -0.18236 C -2.08155 0.77056 -0.57447 H -2.01952 1.15614 -1.60889 H -3.05526 1.13565 -0.18255 H -0.83714 2.43016 0.18762 H -0.83533 -2.42997 0.19007 C 0.62246 0.69894 -0.95639 H 0.29481 1.41302 -1.6875 C 0.6227 -0.70041 -0.95519 H 0.29602 -1.4157 -1.68562 H -0.13838 -1.24804 2.2709 H -0.13909 1.25076 2.26965 O 1.74893 1.1644 -0.24473 O 1.74972 -1.16409 -0.24298 C 2.40406 0.00078 0.32819 H 3.44964 0.00088 -0.00424 H 2.23766 0.00158 1.41336 Add virtual bond connecting atoms C13 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.1413 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.5101 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 2.1428 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.086 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.1113 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.3993 calculate D2E/DX2 analytically ! ! R19 R(13,19) 1.4114 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0733 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.453 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0415 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.8887 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 120.1479 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 120.0014 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1188 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 97.5511 calculate D2E/DX2 analytically ! ! A7 A(5,2,12) 115.5073 calculate D2E/DX2 analytically ! ! A8 A(5,2,15) 95.2591 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 98.0996 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.0048 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1292 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 97.5165 calculate D2E/DX2 analytically ! ! A13 A(8,3,11) 115.5135 calculate D2E/DX2 analytically ! ! A14 A(8,3,13) 95.2374 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 98.1079 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0439 calculate D2E/DX2 analytically ! ! A17 A(1,4,18) 120.1458 calculate D2E/DX2 analytically ! ! A18 A(3,4,18) 120.8905 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 111.0937 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 107.644 calculate D2E/DX2 analytically ! ! A21 A(2,5,8) 112.8081 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 105.3418 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 110.4169 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 109.208 calculate D2E/DX2 analytically ! ! A25 A(3,8,5) 112.8094 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 111.0957 calculate D2E/DX2 analytically ! ! A27 A(3,8,10) 107.6411 calculate D2E/DX2 analytically ! ! A28 A(5,8,9) 110.4215 calculate D2E/DX2 analytically ! ! A29 A(5,8,10) 109.205 calculate D2E/DX2 analytically ! ! A30 A(9,8,10) 105.3392 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 87.8319 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.8575 calculate D2E/DX2 analytically ! ! A33 A(3,13,19) 101.9137 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 131.7598 calculate D2E/DX2 analytically ! ! A35 A(14,13,19) 111.5758 calculate D2E/DX2 analytically ! ! A36 A(15,13,19) 109.221 calculate D2E/DX2 analytically ! ! A37 A(2,15,13) 107.8657 calculate D2E/DX2 analytically ! ! A38 A(2,15,16) 87.8669 calculate D2E/DX2 analytically ! ! A39 A(2,15,20) 101.9408 calculate D2E/DX2 analytically ! ! A40 A(13,15,16) 131.7459 calculate D2E/DX2 analytically ! ! A41 A(13,15,20) 109.2119 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 111.5609 calculate D2E/DX2 analytically ! ! A43 A(13,19,21) 107.1309 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 107.1309 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4966 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0669 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7111 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0674 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.716 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3553 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -35.449 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 169.0713 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 65.1132 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,5) 155.5244 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,12) 0.0447 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,15) -103.9133 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0236 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,18) -169.1009 calculate D2E/DX2 analytically ! ! D9 D(17,1,4,3) 169.1345 calculate D2E/DX2 analytically ! ! D10 D(17,1,4,18) 0.01 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 158.3106 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -86.8379 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) 33.7114 calculate D2E/DX2 analytically ! ! D14 D(12,2,5,6) -45.1271 calculate D2E/DX2 analytically ! ! D15 D(12,2,5,7) 69.7244 calculate D2E/DX2 analytically ! ! D16 D(12,2,5,8) -169.7263 calculate D2E/DX2 analytically ! ! D17 D(15,2,5,6) 56.4502 calculate D2E/DX2 analytically ! ! D18 D(15,2,5,7) 171.3017 calculate D2E/DX2 analytically ! ! D19 D(15,2,5,8) -68.1491 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,13) -57.2696 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,16) 169.2551 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,20) 57.6627 calculate D2E/DX2 analytically ! ! D23 D(5,2,15,13) 63.9774 calculate D2E/DX2 analytically ! ! D24 D(5,2,15,16) -69.4979 calculate D2E/DX2 analytically ! ! D25 D(5,2,15,20) 178.9097 calculate D2E/DX2 analytically ! ! D26 D(12,2,15,13) -179.2851 calculate D2E/DX2 analytically ! ! D27 D(12,2,15,16) 47.2395 calculate D2E/DX2 analytically ! ! D28 D(12,2,15,20) -64.3528 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,1) 35.4238 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,18) -155.5364 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) -169.0416 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,18) -0.0019 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -65.0926 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,18) 103.9472 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,5) -33.7292 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,9) -158.3371 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,10) 86.8151 calculate D2E/DX2 analytically ! ! D38 D(11,3,8,5) 169.655 calculate D2E/DX2 analytically ! ! D39 D(11,3,8,9) 45.0471 calculate D2E/DX2 analytically ! ! D40 D(11,3,8,10) -69.8006 calculate D2E/DX2 analytically ! ! D41 D(13,3,8,5) 68.0782 calculate D2E/DX2 analytically ! ! D42 D(13,3,8,9) -56.5298 calculate D2E/DX2 analytically ! ! D43 D(13,3,8,10) -171.3775 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) -169.2796 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) 57.2465 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,19) -57.6806 calculate D2E/DX2 analytically ! ! D47 D(8,3,13,14) 69.481 calculate D2E/DX2 analytically ! ! D48 D(8,3,13,15) -63.993 calculate D2E/DX2 analytically ! ! D49 D(8,3,13,19) -178.92 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.2599 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 179.2662 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,19) 64.3391 calculate D2E/DX2 analytically ! ! D53 D(2,5,8,3) 0.0169 calculate D2E/DX2 analytically ! ! D54 D(2,5,8,9) 124.9926 calculate D2E/DX2 analytically ! ! D55 D(2,5,8,10) -119.6285 calculate D2E/DX2 analytically ! ! D56 D(6,5,8,3) -124.9516 calculate D2E/DX2 analytically ! ! D57 D(6,5,8,9) 0.0241 calculate D2E/DX2 analytically ! ! D58 D(6,5,8,10) 115.403 calculate D2E/DX2 analytically ! ! D59 D(7,5,8,3) 119.6673 calculate D2E/DX2 analytically ! ! D60 D(7,5,8,9) -115.357 calculate D2E/DX2 analytically ! ! D61 D(7,5,8,10) 0.0218 calculate D2E/DX2 analytically ! ! D62 D(3,13,15,2) 0.0127 calculate D2E/DX2 analytically ! ! D63 D(3,13,15,16) 103.6181 calculate D2E/DX2 analytically ! ! D64 D(3,13,15,20) -110.0181 calculate D2E/DX2 analytically ! ! D65 D(14,13,15,2) -103.5415 calculate D2E/DX2 analytically ! ! D66 D(14,13,15,16) 0.0639 calculate D2E/DX2 analytically ! ! D67 D(14,13,15,20) 146.4277 calculate D2E/DX2 analytically ! ! D68 D(19,13,15,2) 110.0125 calculate D2E/DX2 analytically ! ! D69 D(19,13,15,16) -146.3821 calculate D2E/DX2 analytically ! ! D70 D(19,13,15,20) -0.0184 calculate D2E/DX2 analytically ! ! D71 D(3,13,19,21) 108.4029 calculate D2E/DX2 analytically ! ! D72 D(14,13,19,21) -159.1984 calculate D2E/DX2 analytically ! ! D73 D(15,13,19,21) -5.5172 calculate D2E/DX2 analytically ! ! D74 D(2,15,20,21) -108.3921 calculate D2E/DX2 analytically ! ! D75 D(13,15,20,21) 5.5465 calculate D2E/DX2 analytically ! ! D76 D(16,15,20,21) 159.1631 calculate D2E/DX2 analytically ! ! D77 D(13,19,21,20) 8.745 calculate D2E/DX2 analytically ! ! D78 D(13,19,21,22) 124.6469 calculate D2E/DX2 analytically ! ! D79 D(13,19,21,23) -108.2319 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) -8.7559 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) -124.6575 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) 108.2177 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600210 -0.703154 1.452829 2 6 0 -0.989923 -1.356528 0.291450 3 6 0 -0.991318 1.356832 0.290406 4 6 0 -0.600700 0.704808 1.452162 5 6 0 -2.080644 -0.771994 -0.574078 6 1 0 -2.017718 -1.157935 -1.608311 7 1 0 -3.054034 -1.138081 -0.182357 8 6 0 -2.081554 0.770564 -0.574466 9 1 0 -2.019520 1.156142 -1.608891 10 1 0 -3.055258 1.135650 -0.182545 11 1 0 -0.837144 2.430163 0.187619 12 1 0 -0.835329 -2.429967 0.190071 13 6 0 0.622457 0.698941 -0.956393 14 1 0 0.294809 1.413023 -1.687495 15 6 0 0.622695 -0.700408 -0.955188 16 1 0 0.296019 -1.415700 -1.685617 17 1 0 -0.138376 -1.248037 2.270895 18 1 0 -0.139089 1.250758 2.269654 19 8 0 1.748928 1.164398 -0.244725 20 8 0 1.749715 -1.164086 -0.242978 21 6 0 2.404062 0.000776 0.328190 22 1 0 3.449640 0.000879 -0.004239 23 1 0 2.237661 0.001583 1.413364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388371 0.000000 3 C 2.397443 2.713361 0.000000 4 C 1.407962 2.397468 1.388306 0.000000 5 C 2.510931 1.510129 2.542806 2.911499 0.000000 6 H 3.403929 2.169077 3.314012 3.852823 1.105689 7 H 2.980645 2.129029 3.271528 3.476599 1.111284 8 C 2.911383 2.542831 1.510076 2.510871 1.542558 9 H 3.852993 3.314344 2.169056 3.403939 2.189128 10 H 3.476048 3.271274 2.128956 2.980394 2.177677 11 H 3.387413 3.791194 1.089208 2.152167 3.518563 12 H 2.152144 1.089242 3.791338 3.387438 2.209889 13 C 3.043869 2.895140 2.142801 2.701349 3.101059 14 H 3.891131 3.638293 2.359952 3.340801 3.414202 15 C 2.700750 2.141293 2.896339 3.044119 2.731009 16 H 3.340777 2.359225 3.639895 3.891827 2.701556 17 H 1.086011 2.157569 3.381596 2.167411 3.477484 18 H 2.167397 3.381590 2.157538 1.086020 3.993491 19 O 3.447882 3.760832 2.798633 2.934519 4.303918 20 O 2.934343 2.797903 3.762019 3.448292 3.864585 21 C 3.284202 3.655511 3.656353 3.284443 4.639380 22 H 4.361192 4.651850 4.652691 4.361407 5.613029 23 H 2.924333 3.677017 3.677505 2.924436 4.816234 6 7 8 9 10 6 H 0.000000 7 H 1.762864 0.000000 8 C 2.189068 2.177704 0.000000 9 H 2.314078 2.892867 1.105691 0.000000 10 H 2.893066 2.273731 1.111301 1.762849 0.000000 11 H 4.182531 4.217090 2.209887 2.499718 2.594767 12 H 2.500057 2.594287 3.518663 4.183151 4.216699 13 C 3.292948 4.182149 2.731789 2.759498 3.783536 14 H 3.458884 4.470830 2.701608 2.329868 3.683037 15 C 2.758203 3.782481 3.101882 3.294754 4.182753 16 H 2.329334 3.682352 3.415737 3.461500 4.472099 17 H 4.311413 3.812033 3.993341 4.936752 4.495501 18 H 4.936564 4.496200 3.477467 4.311390 3.811899 19 O 4.630358 5.326701 3.864767 4.007770 4.804674 20 O 4.007209 4.804202 4.304809 4.632096 5.327307 21 C 4.964351 5.598970 4.639840 4.965403 5.599372 22 H 5.814456 6.605053 5.613527 5.815604 6.605543 23 H 5.346331 5.643332 4.816474 5.347020 5.643405 11 12 13 14 15 11 H 0.000000 12 H 4.860131 0.000000 13 C 2.536992 3.637250 0.000000 14 H 2.414942 4.423917 1.073208 0.000000 15 C 3.638353 2.535513 1.399350 2.260613 0.000000 16 H 4.425351 2.413895 2.260539 2.828724 1.073260 17 H 4.284562 2.492495 3.845124 4.789336 3.359574 18 H 2.492618 4.284525 3.360332 3.984172 3.845383 19 O 2.911503 4.448246 1.411403 2.063459 2.291432 20 O 4.449256 2.910745 2.291406 3.293155 1.411529 21 C 4.053036 4.052313 2.304713 3.241354 2.304775 22 H 4.930999 4.930287 3.063797 3.844536 3.063940 23 H 4.105469 4.105137 2.951430 3.922010 2.951431 16 17 18 19 20 16 H 0.000000 17 H 3.983817 0.000000 18 H 4.789936 2.498795 0.000000 19 O 3.293026 3.963597 3.145500 0.000000 20 O 2.063431 3.145074 3.963883 2.328485 0.000000 21 C 3.241245 3.434767 3.435019 1.453082 1.453034 22 H 3.844353 4.428305 4.428517 2.074616 2.074581 23 H 3.922034 2.818237 2.818264 2.083329 2.083349 21 22 23 21 C 0.000000 22 H 1.097152 0.000000 23 H 1.097858 1.865072 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 0.600210 0.703154 1.452829 2 6 0 0.989923 1.356528 0.291450 3 6 0 0.991318 -1.356832 0.290406 4 6 0 0.600700 -0.704808 1.452162 5 6 0 2.080644 0.771994 -0.574078 6 1 0 2.017718 1.157935 -1.608311 7 1 0 3.054034 1.138081 -0.182357 8 6 0 2.081554 -0.770564 -0.574466 9 1 0 2.019520 -1.156142 -1.608891 10 1 0 3.055258 -1.135650 -0.182545 11 1 0 0.837144 -2.430163 0.187619 12 1 0 0.835329 2.429967 0.190071 13 6 0 -0.622457 -0.698941 -0.956393 14 1 0 -0.294809 -1.413023 -1.687495 15 6 0 -0.622695 0.700408 -0.955188 16 1 0 -0.296019 1.415700 -1.685617 17 1 0 0.138376 1.248037 2.270895 18 1 0 0.139089 -1.250758 2.269654 19 8 0 -1.748928 -1.164398 -0.244725 20 8 0 -1.749715 1.164086 -0.242978 21 6 0 -2.404062 -0.000776 0.328190 22 1 0 -3.449640 -0.000879 -0.004239 23 1 0 -2.237661 -0.001583 1.413364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533872 1.0813660 0.9942277 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134232434958 1.328768373190 2.745449020096 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.134232434958 1.328768373190 2.745449020096 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.134232434958 1.328768373190 2.745449020096 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134232434958 1.328768373190 2.745449020096 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.870683301369 2.563466280038 0.550760773611 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.870683301369 2.563466280038 0.550760773611 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.870683301369 2.563466280038 0.550760773611 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.870683301369 2.563466280038 0.550760773611 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.873319361409 -2.564041019944 0.548787899529 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.873319361409 -2.564041019944 0.548787899529 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.873319361409 -2.564041019944 0.548787899529 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.873319361409 -2.564041019944 0.548787899529 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.135158344766 -1.331894212340 2.744188572765 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.135158344766 -1.331894212340 2.744188572765 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.135158344766 -1.331894212340 2.744188572765 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.135158344766 -1.331894212340 2.744188572765 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.931847255508 1.458857061298 -1.084850106733 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.931847255508 1.458857061298 -1.084850106733 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.931847255508 1.458857061298 -1.084850106733 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.931847255508 1.458857061298 -1.084850106733 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 3.812934364220 2.188179857253 -3.039267234326 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 3.812934364220 2.188179857253 -3.039267234326 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 5.771287790558 2.150661193394 -0.344604696233 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 5.771287790558 2.150661193394 -0.344604696233 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 80 - 80 3.933566844939 -1.456155102830 -1.085583320473 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 26 SP 3 bf 81 - 84 3.933566844939 -1.456155102830 -1.085583320473 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 27 SP 1 bf 85 - 88 3.933566844939 -1.456155102830 -1.085583320473 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 89 - 94 3.933566844939 -1.456155102830 -1.085583320473 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 3.816339558676 -2.184791923229 -3.040363275483 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 3.816339558676 -2.184791923229 -3.040363275483 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.773600724914 -2.146067696507 -0.344959964746 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.773600724914 -2.146067696507 -0.344959964746 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.581972681909 -4.592342653748 0.354548619508 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.581972681909 -4.592342653748 0.354548619508 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.578543022275 4.591972016545 0.359182227985 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.578543022275 4.591972016545 0.359182227985 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.176273402523 -1.320807140471 -1.807320753227 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.176273402523 -1.320807140471 -1.807320753227 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.176273402523 -1.320807140471 -1.807320753227 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.176273402523 -1.320807140471 -1.807320753227 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.557108442936 -2.670226569925 -3.188903308432 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.557108442936 -2.670226569925 -3.188903308432 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 -1.176723101688 1.323579233866 -1.805043633237 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 44 SP 3 bf 121 - 124 -1.176723101688 1.323579233866 -1.805043633237 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 45 SP 1 bf 125 - 128 -1.176723101688 1.323579233866 -1.805043633237 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 -1.176723101688 1.323579233866 -1.805043633237 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -0.559394899053 2.675285205918 -3.185354402755 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -0.559394899053 2.675285205918 -3.185354402755 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.261492677774 2.358448036023 4.291369718721 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.261492677774 2.358448036023 4.291369718721 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.262839953125 -2.363590176229 4.289024568590 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.262839953125 -2.363590176229 4.289024568590 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.304995107673 -2.200393352303 -0.462463135689 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.304995107673 -2.200393352303 -0.462463135689 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.304995107673 -2.200393352303 -0.462463135689 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.304995107673 -2.200393352303 -0.462463135689 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.306482229531 2.199803712534 -0.459161784135 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.306482229531 2.199803712534 -0.459161784135 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.306482229531 2.199803712534 -0.459161784135 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.306482229531 2.199803712534 -0.459161784135 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543018901735 -0.001466424047 0.620189311734 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.543018901735 -0.001466424047 0.620189311734 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.543018901735 -0.001466424047 0.620189311734 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543018901735 -0.001466424047 0.620189311734 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.518874972310 -0.001661024254 -0.008010456896 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.518874972310 -0.001661024254 -0.008010456896 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.228566583529 -0.002991439654 2.670870978262 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.228566583529 -0.002991439654 2.670870978262 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.5960518034 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.485122700 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.15D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.86D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.99D-10 3.32D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.87D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16392 -19.16389 -10.28646 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18715 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99338 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52806 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44310 -0.42537 -0.41045 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01910 0.07806 0.10109 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20106 0.20491 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32775 0.36081 0.43472 Alpha virt. eigenvalues -- 0.46753 0.47746 0.49764 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56856 0.57740 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64145 0.65227 0.65946 Alpha virt. eigenvalues -- 0.68821 0.70221 0.72662 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77592 0.80107 0.81624 0.83722 0.83794 Alpha virt. eigenvalues -- 0.84857 0.84877 0.86324 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90780 0.93822 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96255 0.98253 1.02985 Alpha virt. eigenvalues -- 1.06446 1.08625 1.12204 1.14491 1.14721 Alpha virt. eigenvalues -- 1.19654 1.22468 1.23173 1.24547 1.29739 Alpha virt. eigenvalues -- 1.34486 1.37465 1.43124 1.44012 1.46358 Alpha virt. eigenvalues -- 1.47633 1.48045 1.54389 1.58070 1.63309 Alpha virt. eigenvalues -- 1.65284 1.65746 1.71054 1.72675 1.75625 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85412 1.86715 1.89051 Alpha virt. eigenvalues -- 1.90426 1.93704 1.97111 1.98520 1.99432 Alpha virt. eigenvalues -- 2.01697 2.02782 2.02906 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12021 2.15211 2.17236 2.19872 2.24159 Alpha virt. eigenvalues -- 2.24889 2.28818 2.29747 2.31931 2.32808 Alpha virt. eigenvalues -- 2.36712 2.40700 2.41053 2.44798 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51504 2.54843 2.59468 2.63289 Alpha virt. eigenvalues -- 2.65851 2.68554 2.69546 2.70090 2.73518 Alpha virt. eigenvalues -- 2.75550 2.83974 2.85332 2.86959 2.93930 Alpha virt. eigenvalues -- 3.12532 3.13298 4.01598 4.11843 4.15136 Alpha virt. eigenvalues -- 4.24721 4.28718 4.38999 4.42127 4.46473 Alpha virt. eigenvalues -- 4.52188 4.64570 4.89265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16392 -19.16389 -10.28646 -10.24268 -10.24214 1 1 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 2 2S -0.00006 0.00005 -0.00013 -0.00025 0.00048 3 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 4 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 5 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 6 3S 0.00072 -0.00058 0.00132 -0.00002 -0.00143 7 3PX -0.00005 0.00005 -0.00006 -0.00006 0.00032 8 3PY -0.00020 0.00020 0.00025 -0.00033 0.00161 9 3PZ -0.00021 0.00021 -0.00036 -0.00015 -0.00004 10 4XX -0.00004 0.00006 -0.00011 -0.00014 0.00018 11 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 12 4ZZ -0.00002 0.00004 -0.00004 -0.00011 0.00011 13 4XY 0.00002 -0.00001 -0.00002 0.00006 -0.00008 14 4XZ 0.00000 0.00002 -0.00002 0.00006 -0.00005 15 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 16 2 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 17 2S 0.00003 -0.00010 0.00017 -0.00049 0.00101 18 2PX 0.00000 -0.00007 -0.00002 0.00004 0.00003 19 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 20 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 21 3S -0.00036 0.00088 -0.00123 0.00207 -0.00435 22 3PX 0.00006 0.00025 0.00029 -0.00113 0.00153 23 3PY 0.00018 -0.00032 0.00060 -0.00032 0.00116 24 3PZ -0.00006 -0.00033 -0.00042 -0.00013 -0.00011 25 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 26 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 27 4ZZ 0.00001 0.00002 0.00005 -0.00012 0.00018 28 4XY -0.00001 -0.00002 -0.00004 0.00010 -0.00017 29 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 30 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 31 3 C 1S -0.00001 0.00000 0.00005 -0.00006 -0.00019 32 2S -0.00010 0.00001 0.00017 -0.00046 -0.00102 33 2PX -0.00007 -0.00001 -0.00002 0.00005 -0.00003 34 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 35 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 36 3S 0.00091 -0.00025 -0.00122 0.00195 0.00440 37 3PX 0.00024 0.00009 0.00029 -0.00108 -0.00156 38 3PY 0.00034 -0.00014 -0.00060 0.00029 0.00117 39 3PZ -0.00032 -0.00010 -0.00042 -0.00013 0.00011 40 4XX 0.00004 -0.00001 0.00004 -0.00003 -0.00007 41 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 42 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 43 4XY 0.00002 0.00001 0.00003 -0.00010 -0.00017 44 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 45 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 46 4 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 47 2S 0.00006 -0.00006 -0.00013 -0.00023 -0.00048 48 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 49 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00003 50 2PZ -0.00003 0.00000 -0.00001 0.00015 0.00016 51 3S -0.00066 0.00064 0.00131 -0.00006 0.00142 52 3PX 0.00005 -0.00004 -0.00006 -0.00005 -0.00033 53 3PY -0.00022 0.00018 -0.00025 0.00028 0.00162 54 3PZ 0.00024 -0.00018 -0.00036 -0.00015 0.00004 55 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 56 4YY 0.00006 -0.00001 -0.00006 -0.00012 -0.00016 57 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 -0.00011 58 4XY 0.00001 -0.00002 0.00002 -0.00006 -0.00008 59 4XZ 0.00002 0.00000 -0.00002 0.00006 0.00005 60 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 61 5 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 62 2S -0.00004 0.00013 -0.00005 -0.00013 0.00011 63 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 64 2PY -0.00002 -0.00002 0.00004 0.00003 0.00001 65 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 66 3S 0.00033 -0.00095 0.00014 0.00028 0.00032 67 3PX -0.00019 0.00048 -0.00023 -0.00037 0.00039 68 3PY -0.00015 0.00003 -0.00017 0.00004 -0.00019 69 3PZ 0.00002 -0.00012 0.00008 -0.00036 0.00052 70 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 71 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 72 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 73 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 74 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 75 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 76 6 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 77 2S 0.00001 -0.00003 0.00006 -0.00037 0.00026 78 7 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 79 2S 0.00005 -0.00009 0.00008 0.00039 -0.00042 80 8 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00005 81 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 82 2PX -0.00001 0.00001 0.00001 0.00013 0.00014 83 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 84 2PZ -0.00002 0.00000 0.00002 0.00007 0.00001 85 3S -0.00098 0.00022 0.00014 0.00028 -0.00031 86 3PX 0.00050 -0.00014 -0.00022 -0.00036 -0.00040 87 3PY -0.00004 0.00015 0.00017 -0.00004 -0.00019 88 3PZ -0.00012 0.00000 0.00008 -0.00034 -0.00053 89 4XX 0.00000 0.00000 0.00000 -0.00004 -0.00002 90 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 91 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 92 4XY -0.00001 -0.00001 -0.00001 0.00004 -0.00001 93 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 94 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 95 9 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 96 2S -0.00003 0.00001 0.00006 -0.00036 -0.00027 97 10 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 98 2S -0.00009 0.00004 0.00008 0.00038 0.00043 99 11 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 100 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 101 12 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 102 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 103 13 C 1S 0.00000 -0.00001 -0.00015 0.69305 0.71135 104 2S 0.00024 0.00008 -0.00042 0.03424 0.03626 105 2PX -0.00028 0.00003 -0.00001 -0.00032 -0.00028 106 2PY -0.00015 -0.00003 -0.00014 -0.00023 0.00013 107 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00064 108 3S -0.00210 0.00002 0.00097 -0.00778 -0.02111 109 3PX 0.00114 -0.00039 -0.00072 -0.00015 0.00040 110 3PY 0.00073 0.00007 0.00052 0.00085 -0.00506 111 3PZ -0.00075 0.00034 0.00075 -0.00099 -0.00368 112 4XX 0.00014 -0.00003 0.00007 -0.00626 -0.00613 113 4YY 0.00010 -0.00010 -0.00004 -0.00630 -0.00580 114 4ZZ 0.00006 -0.00003 -0.00006 -0.00625 -0.00609 115 4XY 0.00009 0.00003 -0.00004 0.00007 -0.00005 116 4XZ -0.00008 0.00001 -0.00015 -0.00017 -0.00015 117 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 118 14 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 119 2S 0.00008 0.00013 0.00034 0.00160 0.00054 120 15 C 1S -0.00001 0.00000 -0.00015 0.71100 -0.69342 121 2S 0.00005 0.00025 -0.00042 0.03515 -0.03537 122 2PX 0.00006 -0.00027 -0.00001 -0.00032 0.00027 123 2PY 0.00001 0.00015 0.00014 0.00022 0.00013 124 2PZ -0.00004 0.00017 0.00000 0.00054 -0.00062 125 3S 0.00027 -0.00208 0.00097 -0.00834 0.02091 126 3PX -0.00052 0.00109 -0.00072 -0.00014 -0.00040 127 3PY 0.00002 -0.00074 -0.00052 -0.00071 -0.00508 128 3PZ 0.00042 -0.00071 0.00075 -0.00108 0.00365 129 4XX -0.00005 0.00013 0.00007 -0.00641 0.00597 130 4YY -0.00011 0.00009 -0.00004 -0.00644 0.00564 131 4ZZ -0.00004 0.00005 -0.00006 -0.00640 0.00592 132 4XY -0.00001 -0.00009 0.00004 -0.00007 -0.00005 133 4XZ 0.00002 -0.00007 -0.00015 -0.00017 0.00015 134 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00002 135 16 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 136 2S 0.00011 0.00010 0.00034 0.00162 -0.00050 137 17 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 138 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 139 18 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00001 140 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 141 19 O 1S 0.99089 0.06021 -0.00008 -0.00004 -0.00015 142 2S 0.02568 0.00162 -0.00008 0.00003 -0.00046 143 2PX 0.00024 0.00001 0.00008 -0.00008 -0.00005 144 2PY 0.00086 0.00004 0.00000 0.00003 -0.00004 145 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 146 3S 0.01300 0.00064 0.00171 0.00041 0.00429 147 3PX 0.00038 -0.00008 -0.00059 0.00044 0.00080 148 3PY 0.00038 0.00013 -0.00011 -0.00060 0.00049 149 3PZ -0.00015 0.00000 0.00043 -0.00024 -0.00002 150 4XX -0.00818 -0.00048 -0.00019 -0.00019 -0.00042 151 4YY -0.00825 -0.00054 -0.00051 -0.00004 -0.00042 152 4ZZ -0.00817 -0.00047 -0.00007 -0.00008 -0.00036 153 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 154 4XZ 0.00003 0.00003 0.00018 0.00028 0.00034 155 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 156 20 O 1S -0.06020 0.99089 -0.00008 -0.00004 0.00015 157 2S -0.00150 0.02568 -0.00008 0.00001 0.00046 158 2PX -0.00002 0.00024 0.00008 -0.00008 0.00005 159 2PY 0.00007 -0.00085 0.00000 -0.00003 -0.00004 160 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 161 3S -0.00094 0.01299 0.00171 0.00052 -0.00428 162 3PX -0.00012 0.00037 -0.00059 0.00047 -0.00079 163 3PY -0.00008 -0.00039 0.00011 0.00059 0.00051 164 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 165 4XX 0.00052 -0.00817 -0.00019 -0.00020 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161 3S 1.02314 162 3PX 0.50564 163 3PY 0.56728 164 3PZ 0.60003 165 4XX 0.00219 166 4YY -0.00148 167 4ZZ -0.00787 168 4XY 0.00777 169 4XZ 0.00380 170 4YZ 0.00595 171 21 C 1S 1.99201 172 2S 0.71441 173 2PX 0.70981 174 2PY 0.51692 175 2PZ 0.73151 176 3S 0.46943 177 3PX 0.23153 178 3PY 0.10868 179 3PZ 0.24868 180 4XX 0.01212 181 4YY 0.00097 182 4ZZ 0.01387 183 4XY 0.01753 184 4XZ 0.00775 185 4YZ 0.01664 186 22 H 1S 0.53920 187 2S 0.31089 188 23 H 1S 0.53879 189 2S 0.31009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882822 0.527913 -0.040505 0.551369 -0.024929 0.004051 2 C 0.527913 5.034286 -0.023542 -0.040459 0.365837 -0.039174 3 C -0.040505 -0.023542 5.034069 0.528057 -0.038518 0.002019 4 C 0.551369 -0.040459 0.528057 4.882446 -0.029306 0.000771 5 C -0.024929 0.365837 -0.038518 -0.029306 5.086211 0.359000 6 H 0.004051 -0.039174 0.002019 0.000771 0.359000 0.627284 7 H -0.006288 -0.033000 0.002072 0.002365 0.363277 -0.042676 8 C -0.029301 -0.038502 0.365963 -0.024950 0.334342 -0.030681 9 H 0.000771 0.002019 -0.039136 0.004050 -0.030670 -0.012254 10 H 0.002368 0.002073 -0.033052 -0.006297 -0.035460 0.004908 11 H 0.006847 0.000277 0.361987 -0.036898 0.005494 -0.000179 12 H -0.036891 0.361974 0.000279 0.006847 -0.051159 -0.001360 13 C -0.036126 -0.012667 0.159020 -0.021632 -0.013001 0.000643 14 H 0.001388 0.002270 -0.034794 0.000163 0.000144 -0.000587 15 C -0.021770 0.159194 -0.012622 -0.036028 -0.025199 -0.006425 16 H 0.000176 -0.034876 0.002267 0.001384 -0.002553 0.008634 17 H 0.368954 -0.050514 0.005937 -0.050661 0.005176 -0.000175 18 H -0.050677 0.005936 -0.050522 0.368947 -0.000132 0.000015 19 O 0.002964 -0.000169 -0.032941 0.003092 0.000257 -0.000005 20 O 0.003103 -0.032986 -0.000164 0.002943 0.000868 0.000187 21 C -0.000104 0.000363 0.000365 -0.000113 -0.000034 -0.000011 22 H 0.000462 -0.000134 -0.000134 0.000461 0.000005 0.000000 23 H -0.000769 0.001405 0.001401 -0.000758 -0.000039 -0.000003 7 8 9 10 11 12 1 C -0.006288 -0.029301 0.000771 0.002368 0.006847 -0.036891 2 C -0.033000 -0.038502 0.002019 0.002073 0.000277 0.361974 3 C 0.002072 0.365963 -0.039136 -0.033052 0.361987 0.000279 4 C 0.002365 -0.024950 0.004050 -0.006297 -0.036898 0.006847 5 C 0.363277 0.334342 -0.030670 -0.035460 0.005494 -0.051159 6 H -0.042676 -0.030681 -0.012254 0.004908 -0.000179 -0.001360 7 H 0.608900 -0.035423 0.004902 -0.011030 -0.000119 -0.000902 8 C -0.035423 5.085923 0.359024 0.363303 -0.051172 0.005493 9 H 0.004902 0.359024 0.627237 -0.042689 -0.001372 -0.000179 10 H -0.011030 0.363303 -0.042689 0.608975 -0.000892 -0.000119 11 H -0.000119 -0.051172 -0.001372 -0.000892 0.607339 -0.000004 12 H -0.000902 0.005493 -0.000179 -0.000119 -0.000004 0.607353 13 C 0.000493 -0.025082 -0.006423 0.002907 -0.014470 0.001642 14 H 0.000025 -0.002542 0.008616 -0.000343 -0.000539 -0.000062 15 C 0.002912 -0.012959 0.000640 0.000493 0.001633 -0.014516 16 H -0.000343 0.000141 -0.000585 0.000025 -0.000062 -0.000550 17 H -0.000024 -0.000131 0.000015 0.000005 -0.000140 -0.007365 18 H 0.000006 0.005176 -0.000175 -0.000024 -0.007364 -0.000140 19 O -0.000001 0.000863 0.000186 -0.000042 0.001669 -0.000020 20 O -0.000042 0.000256 -0.000005 -0.000001 -0.000020 0.001670 21 C 0.000001 -0.000033 -0.000011 0.000001 -0.000118 -0.000118 22 H 0.000000 0.000005 0.000000 0.000000 0.000001 0.000001 23 H 0.000002 -0.000039 -0.000003 0.000002 -0.000006 -0.000006 13 14 15 16 17 18 1 C -0.036126 0.001388 -0.021770 0.000176 0.368954 -0.050677 2 C -0.012667 0.002270 0.159194 -0.034876 -0.050514 0.005936 3 C 0.159020 -0.034794 -0.012622 0.002267 0.005937 -0.050522 4 C -0.021632 0.000163 -0.036028 0.001384 -0.050661 0.368947 5 C -0.013001 0.000144 -0.025199 -0.002553 0.005176 -0.000132 6 H 0.000643 -0.000587 -0.006425 0.008634 -0.000175 0.000015 7 H 0.000493 0.000025 0.002912 -0.000343 -0.000024 0.000006 8 C -0.025082 -0.002542 -0.012959 0.000141 -0.000131 0.005176 9 H -0.006423 0.008616 0.000640 -0.000585 0.000015 -0.000175 10 H 0.002907 -0.000343 0.000493 0.000025 0.000005 -0.000024 11 H -0.014470 -0.000539 0.001633 -0.000062 -0.000140 -0.007364 12 H 0.001642 -0.000062 -0.014516 -0.000550 -0.007365 -0.000140 13 C 4.931922 0.367986 0.471477 -0.040662 0.000523 0.000660 14 H 0.367986 0.562646 -0.040682 -0.001619 0.000013 -0.000176 15 C 0.471477 -0.040682 4.932056 0.367980 0.000655 0.000524 16 H -0.040662 -0.001619 0.367980 0.562703 -0.000176 0.000013 17 H 0.000523 0.000013 0.000655 -0.000176 0.612693 -0.007234 18 H 0.000660 -0.000176 0.000524 0.000013 -0.007234 0.612722 19 O 0.226628 -0.034814 -0.036310 0.002058 -0.000045 0.000091 20 O -0.036308 0.002058 0.226598 -0.034815 0.000097 -0.000046 21 C -0.053331 0.005553 -0.053348 0.005551 -0.000234 -0.000235 22 H 0.004155 0.000066 0.004161 0.000066 -0.000005 -0.000005 23 H 0.003753 -0.000344 0.003744 -0.000345 0.001126 0.001129 19 20 21 22 23 1 C 0.002964 0.003103 -0.000104 0.000462 -0.000769 2 C -0.000169 -0.032986 0.000363 -0.000134 0.001405 3 C -0.032941 -0.000164 0.000365 -0.000134 0.001401 4 C 0.003092 0.002943 -0.000113 0.000461 -0.000758 5 C 0.000257 0.000868 -0.000034 0.000005 -0.000039 6 H -0.000005 0.000187 -0.000011 0.000000 -0.000003 7 H -0.000001 -0.000042 0.000001 0.000000 0.000002 8 C 0.000863 0.000256 -0.000033 0.000005 -0.000039 9 H 0.000186 -0.000005 -0.000011 0.000000 -0.000003 10 H -0.000042 -0.000001 0.000001 0.000000 0.000002 11 H 0.001669 -0.000020 -0.000118 0.000001 -0.000006 12 H -0.000020 0.001670 -0.000118 0.000001 -0.000006 13 C 0.226628 -0.036308 -0.053331 0.004155 0.003753 14 H -0.034814 0.002058 0.005553 0.000066 -0.000344 15 C -0.036310 0.226598 -0.053348 0.004161 0.003744 16 H 0.002058 -0.034815 0.005551 0.000066 -0.000345 17 H -0.000045 0.000097 -0.000234 -0.000005 0.001126 18 H 0.000091 -0.000046 -0.000235 -0.000005 0.001129 19 O 8.234530 -0.040877 0.250618 -0.037537 -0.044661 20 O -0.040877 8.234642 0.250666 -0.037547 -0.044658 21 C 0.250618 0.250666 4.669250 0.355659 0.361532 22 H -0.037537 -0.037547 0.355659 0.620089 -0.059682 23 H -0.044661 -0.044658 0.361532 -0.059682 0.626096 Mulliken charges: 1 1 C -0.105826 2 C -0.157530 3 C -0.157509 4 C -0.105795 5 C -0.269613 6 H 0.126019 7 H 0.144893 8 C -0.269675 9 H 0.126040 10 H 0.144888 11 H 0.128105 12 H 0.128131 13 C 0.087892 14 H 0.165576 15 C 0.087790 16 H 0.165586 17 H 0.121509 18 H 0.121509 19 O -0.495534 20 O -0.495621 21 C 0.208130 22 H 0.149911 23 H 0.151123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015683 2 C -0.029399 3 C -0.029404 4 C 0.015714 5 C 0.001299 8 C 0.001253 13 C 0.253468 15 C 0.253376 19 O -0.495534 20 O -0.495621 21 C 0.509163 APT charges: 1 1 C -0.497459 2 C -0.482273 3 C -0.482077 4 C -0.497352 5 C -0.945779 6 H 0.407693 7 H 0.558185 8 C -0.946054 9 H 0.407921 10 H 0.558115 11 H 0.466512 12 H 0.466497 13 C -0.353789 14 H 0.483184 15 C -0.353801 16 H 0.483310 17 H 0.489233 18 H 0.489232 19 O -0.332919 20 O -0.333070 21 C -0.524134 22 H 0.634388 23 H 0.304437 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008226 2 C -0.015776 3 C -0.015565 4 C -0.008120 5 C 0.020099 8 C 0.019983 13 C 0.129395 15 C 0.129509 19 O -0.332919 20 O -0.333070 21 C 0.414690 Electronic spatial extent (au): = 1410.9538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4380 Y= 0.0004 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6249 YY= -66.2822 ZZ= -62.7796 XY= 0.0040 XZ= -3.8730 YZ= -0.0041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7200 ZZ= 1.7826 XY= 0.0040 XZ= -3.8730 YZ= -0.0041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3735 YYY= 0.0086 ZZZ= -3.1495 XYY= 4.3872 XXY= -0.0130 XXZ= 2.3017 XZZ= -9.8005 YZZ= -0.0061 YYZ= -2.9596 XYZ= 0.0123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7763 YYYY= -455.1754 ZZZZ= -374.1922 XXXY= 0.0552 XXXZ= -9.5917 YYYX= -0.0092 YYYZ= -0.0067 ZZZX= -10.5859 ZZZY= 0.0147 XXYY= -266.3947 XXZZ= -239.6000 YYZZ= -133.2974 XXYZ= -0.0061 YYXZ= -2.6212 ZZXY= -0.0047 N-N= 6.585960518034D+02 E-N=-2.482261180648D+03 KE= 4.957890691523D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163918 29.027137 2 O -19.163887 29.027142 3 O -10.286455 15.889738 4 O -10.242681 15.882575 5 O -10.242145 15.893706 6 O -10.187146 15.884979 7 O -10.187117 15.886031 8 O -10.186835 15.885220 9 O -10.186669 15.891341 10 O -10.168970 15.876893 11 O -10.168461 15.886269 12 O -1.082298 2.281188 13 O -0.993383 2.765551 14 O -0.837186 1.387769 15 O -0.757766 1.701620 16 O -0.738126 1.479137 17 O -0.733939 1.508628 18 O -0.638591 1.878899 19 O -0.608257 1.658193 20 O -0.605052 1.474477 21 O -0.588934 1.404266 22 O -0.528064 1.220376 23 O -0.500991 1.094700 24 O -0.491872 1.131553 25 O -0.473674 1.379807 26 O -0.455839 1.073669 27 O -0.443104 1.579206 28 O -0.425374 1.499246 29 O -0.410445 1.463117 30 O -0.399146 1.225070 31 O -0.392705 1.412679 32 O -0.383722 1.619150 33 O -0.360423 1.478000 34 O -0.355798 1.406821 35 O -0.342287 2.175824 36 O -0.331817 1.831793 37 O -0.323119 1.599668 38 O -0.319420 1.390306 39 O -0.273359 1.543151 40 O -0.198844 1.477033 41 O -0.186868 1.722609 42 V 0.005921 1.530674 43 V 0.019098 1.559298 44 V 0.078064 0.905418 45 V 0.101092 1.301827 46 V 0.106976 1.765959 47 V 0.113314 0.960026 48 V 0.129692 1.412911 49 V 0.136532 1.020793 50 V 0.141427 1.650412 51 V 0.145586 1.326921 52 V 0.165783 1.506578 53 V 0.171159 1.265992 54 V 0.177469 2.081565 55 V 0.186043 1.325513 56 V 0.193994 1.257325 57 V 0.201056 1.189925 58 V 0.204908 1.858030 59 V 0.242636 1.294913 60 V 0.243548 1.344054 61 V 0.246200 1.479832 62 V 0.309021 1.659795 63 V 0.313263 1.479094 64 V 0.327749 1.969892 65 V 0.360815 2.360581 66 V 0.434722 1.985429 67 V 0.467525 1.773589 68 V 0.477460 1.914355 69 V 0.497644 1.772890 70 V 0.506200 2.037529 71 V 0.524935 2.185251 72 V 0.535786 2.539178 73 V 0.537510 1.838480 74 V 0.567292 1.920589 75 V 0.568557 2.043419 76 V 0.577405 1.970487 77 V 0.583394 2.334089 78 V 0.604432 2.045870 79 V 0.641454 2.022178 80 V 0.652267 2.614696 81 V 0.659461 2.489363 82 V 0.688211 2.482663 83 V 0.702207 2.264502 84 V 0.726622 2.406916 85 V 0.744897 2.523278 86 V 0.774372 2.632402 87 V 0.775917 2.352704 88 V 0.801068 2.692977 89 V 0.816244 2.476479 90 V 0.837220 2.554451 91 V 0.837936 2.585402 92 V 0.848566 2.555754 93 V 0.848766 2.769601 94 V 0.863245 2.746163 95 V 0.864895 2.527251 96 V 0.880497 2.371509 97 V 0.884230 2.798355 98 V 0.892379 2.699176 99 V 0.893257 2.452319 100 V 0.907804 2.747448 101 V 0.938222 2.572215 102 V 0.944826 2.524424 103 V 0.954397 2.755095 104 V 0.962555 2.530028 105 V 0.982532 2.441603 106 V 1.029854 2.690034 107 V 1.064464 2.450822 108 V 1.086247 2.994145 109 V 1.122036 2.877293 110 V 1.144909 2.503286 111 V 1.147212 2.553964 112 V 1.196537 2.585881 113 V 1.224676 2.451485 114 V 1.231734 2.876941 115 V 1.245471 2.478329 116 V 1.297389 2.511296 117 V 1.344858 2.607338 118 V 1.374654 3.124120 119 V 1.431240 2.578077 120 V 1.440117 2.656691 121 V 1.463581 2.576154 122 V 1.476329 2.705539 123 V 1.480446 2.654423 124 V 1.543887 2.793745 125 V 1.580697 2.915760 126 V 1.633086 2.802629 127 V 1.652836 2.866682 128 V 1.657458 2.802578 129 V 1.710535 2.860752 130 V 1.726747 2.975196 131 V 1.756250 2.871064 132 V 1.763783 3.101080 133 V 1.787078 3.000121 134 V 1.854118 3.079396 135 V 1.867154 3.244008 136 V 1.890509 3.359188 137 V 1.904256 3.244843 138 V 1.937041 3.850880 139 V 1.971108 3.351394 140 V 1.985204 3.390083 141 V 1.994318 3.626949 142 V 2.016975 3.348538 143 V 2.027819 3.710312 144 V 2.029060 3.573741 145 V 2.070526 3.515243 146 V 2.094930 3.415743 147 V 2.120211 3.509901 148 V 2.152108 3.660078 149 V 2.172361 3.668626 150 V 2.198715 3.524825 151 V 2.241592 3.550220 152 V 2.248892 3.642883 153 V 2.288178 3.667064 154 V 2.297470 3.636198 155 V 2.319314 3.622399 156 V 2.328079 3.671477 157 V 2.367123 3.732922 158 V 2.406996 3.698381 159 V 2.410532 3.830559 160 V 2.447977 3.862604 161 V 2.458520 3.838839 162 V 2.462206 3.861142 163 V 2.515041 3.921250 164 V 2.548430 4.010576 165 V 2.594676 4.321029 166 V 2.632887 4.380306 167 V 2.658514 4.255539 168 V 2.685541 4.264841 169 V 2.695457 4.394547 170 V 2.700897 4.328773 171 V 2.735178 4.248728 172 V 2.755502 4.280751 173 V 2.839745 4.447232 174 V 2.853321 4.627162 175 V 2.869589 4.634589 176 V 2.939302 4.756072 177 V 3.125320 4.954332 178 V 3.132976 4.821369 179 V 4.015981 10.859578 180 V 4.118426 10.602774 181 V 4.151359 10.153204 182 V 4.247207 10.260363 183 V 4.287178 10.374984 184 V 4.389988 10.568893 185 V 4.421274 10.507403 186 V 4.464728 10.424772 187 V 4.521881 10.546681 188 V 4.645701 10.712736 189 V 4.892647 11.636365 Total kinetic energy from orbitals= 4.957890691523D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.814 -0.027 173.589 16.433 0.017 165.682 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004978774 0.015268972 0.013714310 2 6 0.011015632 0.001623464 -0.018268595 3 6 0.011019524 -0.001666194 -0.018275561 4 6 -0.004950988 -0.015270721 0.013703041 5 6 -0.014038334 -0.008931083 -0.000104362 6 1 0.000766689 -0.000224663 0.004950715 7 1 0.005674218 0.002518247 -0.003751565 8 6 -0.014055824 0.008919219 -0.000102852 9 1 0.000771197 0.000217125 0.004953471 10 1 0.005674193 -0.002511941 -0.003755482 11 1 -0.001646502 0.000164164 0.003611980 12 1 -0.001655636 -0.000143352 0.003611765 13 6 0.004294891 0.014663869 0.020464778 14 1 0.000355797 -0.003912330 -0.011774417 15 6 0.004299416 -0.014624007 0.020492681 16 1 0.000352464 0.003919186 -0.011768033 17 1 0.001480653 -0.000386320 -0.000140837 18 1 0.001477844 0.000388137 -0.000142620 19 8 0.003998973 -0.018070829 -0.000456026 20 8 0.003967034 0.018075747 -0.000479035 21 6 -0.022885512 -0.000024567 -0.021287467 22 1 0.000564545 0.000006285 0.007629476 23 1 0.008498500 0.000001591 -0.002825363 ------------------------------------------------------------------- Cartesian Forces: Max 0.022885512 RMS 0.009299341 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015476853 RMS 0.003591619 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02904 0.03345 0.03486 Eigenvalues --- 0.03606 0.04080 0.04375 0.04644 0.05189 Eigenvalues --- 0.05194 0.05538 0.07204 0.07277 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09585 0.10108 0.10657 0.10978 0.11818 Eigenvalues --- 0.11896 0.12701 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28652 Eigenvalues --- 0.29814 0.29993 0.30413 0.31515 0.31910 Eigenvalues --- 0.32176 0.32741 0.33970 0.35268 0.35276 Eigenvalues --- 0.35974 0.36063 0.37417 0.38794 0.39131 Eigenvalues --- 0.41546 0.41728 0.43887 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.55208 0.55172 -0.18633 0.18625 0.14238 D72 R18 D1 D29 D4 1 -0.14225 -0.13194 0.12184 -0.12182 0.12041 RFO step: Lambda0=4.223596809D-03 Lambda=-1.19669967D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03929263 RMS(Int)= 0.00049699 Iteration 2 RMS(Cart)= 0.00048889 RMS(Int)= 0.00016093 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62364 0.01193 0.00000 -0.00452 -0.00466 2.61898 R2 2.66066 -0.01157 0.00000 0.00278 0.00248 2.66315 R3 2.05226 0.00072 0.00000 0.00192 0.00192 2.05419 R4 2.85373 0.00360 0.00000 0.00561 0.00557 2.85930 R5 2.05837 -0.00043 0.00000 -0.00077 -0.00077 2.05760 R6 4.04646 0.00083 0.00000 0.18390 0.18402 4.23048 R7 2.62352 0.01193 0.00000 -0.00448 -0.00462 2.61890 R8 2.85363 0.00361 0.00000 0.00566 0.00561 2.85924 R9 2.05830 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R10 4.04931 0.00082 0.00000 0.18328 0.18340 4.23271 R11 2.05228 0.00072 0.00000 0.00192 0.00192 2.05420 R12 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R13 2.10002 -0.00712 0.00000 -0.01745 -0.01745 2.08257 R14 2.91501 0.00339 0.00000 0.01879 0.01867 2.93368 R15 2.08945 -0.00452 0.00000 -0.01017 -0.01017 2.07929 R16 2.10005 -0.00712 0.00000 -0.01746 -0.01746 2.08259 R17 2.02807 0.00531 0.00000 0.00889 0.00889 2.03696 R18 2.64439 0.00248 0.00000 -0.02291 -0.02275 2.62163 R19 2.66717 -0.00893 0.00000 -0.03073 -0.03081 2.63635 R20 2.02817 0.00529 0.00000 0.00884 0.00884 2.03701 R21 2.66740 -0.00894 0.00000 -0.03084 -0.03092 2.63648 R22 2.74593 -0.01548 0.00000 -0.04370 -0.04350 2.70243 R23 2.74584 -0.01548 0.00000 -0.04366 -0.04345 2.70238 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 A1 2.06021 -0.00031 0.00000 0.00495 0.00480 2.06501 A2 2.10991 -0.00011 0.00000 -0.00750 -0.00759 2.10232 A3 2.09698 0.00015 0.00000 -0.00216 -0.00228 2.09470 A4 2.09442 0.00006 0.00000 0.00591 0.00605 2.10047 A5 2.09647 -0.00077 0.00000 -0.00751 -0.00765 2.08881 A6 1.70259 0.00252 0.00000 0.00313 0.00314 1.70573 A7 2.01598 -0.00079 0.00000 0.00428 0.00427 2.02025 A8 1.66258 0.00101 0.00000 -0.01277 -0.01294 1.64965 A9 1.71216 0.00002 0.00000 0.00310 0.00329 1.71545 A10 2.09448 0.00006 0.00000 0.00585 0.00600 2.10048 A11 2.09665 -0.00076 0.00000 -0.00756 -0.00771 2.08894 A12 1.70198 0.00253 0.00000 0.00328 0.00329 1.70527 A13 2.01609 -0.00078 0.00000 0.00428 0.00427 2.02036 A14 1.66221 0.00102 0.00000 -0.01264 -0.01281 1.64940 A15 1.71231 0.00001 0.00000 0.00309 0.00327 1.71558 A16 2.06026 -0.00029 0.00000 0.00498 0.00482 2.06507 A17 2.09694 0.00015 0.00000 -0.00215 -0.00226 2.09468 A18 2.10994 -0.00012 0.00000 -0.00753 -0.00761 2.10233 A19 1.93895 -0.00149 0.00000 -0.00835 -0.00828 1.93067 A20 1.87874 0.00169 0.00000 0.00320 0.00325 1.88199 A21 1.96887 -0.00150 0.00000 -0.00031 -0.00051 1.96836 A22 1.83856 -0.00054 0.00000 -0.00058 -0.00061 1.83795 A23 1.92714 0.00171 0.00000 0.00918 0.00917 1.93631 A24 1.90604 0.00023 0.00000 -0.00330 -0.00316 1.90288 A25 1.96890 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A26 1.93899 -0.00149 0.00000 -0.00835 -0.00828 1.93070 A27 1.87869 0.00169 0.00000 0.00321 0.00327 1.88196 A28 1.92722 0.00171 0.00000 0.00914 0.00913 1.93635 A29 1.90599 0.00023 0.00000 -0.00329 -0.00315 1.90284 A30 1.83852 -0.00054 0.00000 -0.00055 -0.00058 1.83793 A31 1.53296 0.00226 0.00000 0.00137 0.00053 1.53349 A32 1.88247 -0.00063 0.00000 -0.00888 -0.00866 1.87380 A33 1.77873 0.00558 0.00000 0.01675 0.01667 1.79540 A34 2.29964 -0.00319 0.00000 -0.03814 -0.03822 2.26142 A35 1.94736 0.00302 0.00000 0.03836 0.03848 1.98585 A36 1.90627 -0.00306 0.00000 -0.00137 -0.00145 1.90481 A37 1.88261 -0.00060 0.00000 -0.00881 -0.00860 1.87401 A38 1.53357 0.00225 0.00000 0.00117 0.00033 1.53390 A39 1.77920 0.00557 0.00000 0.01662 0.01654 1.79574 A40 2.29940 -0.00320 0.00000 -0.03812 -0.03820 2.26120 A41 1.90611 -0.00306 0.00000 -0.00134 -0.00142 1.90469 A42 1.94710 0.00303 0.00000 0.03844 0.03858 1.98568 A43 1.86979 0.00119 0.00000 -0.00283 -0.00283 1.86695 A44 1.86979 0.00119 0.00000 -0.00280 -0.00281 1.86697 A45 1.85872 0.00364 0.00000 0.01216 0.01207 1.87079 A46 1.88612 0.00076 0.00000 0.01878 0.01839 1.90452 A47 1.89737 0.00171 0.00000 0.01536 0.01505 1.91242 A48 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A49 1.89745 0.00171 0.00000 0.01533 0.01503 1.91248 A50 2.03078 -0.00764 0.00000 -0.07379 -0.07370 1.95708 D1 -0.61870 -0.00354 0.00000 0.01822 0.01819 -0.60052 D2 2.95085 0.00061 0.00000 0.01005 0.01001 2.96086 D3 1.13644 -0.00080 0.00000 0.00649 0.00629 1.14273 D4 2.71441 -0.00202 0.00000 0.04616 0.04617 2.76058 D5 0.00078 0.00214 0.00000 0.03799 0.03799 0.03877 D6 -1.81363 0.00073 0.00000 0.03443 0.03428 -1.77935 D7 0.00041 0.00000 0.00000 -0.00004 -0.00004 0.00038 D8 -2.95137 0.00154 0.00000 0.02827 0.02840 -2.92297 D9 2.95195 -0.00155 0.00000 -0.02838 -0.02850 2.92345 D10 0.00018 0.00000 0.00000 -0.00007 -0.00007 0.00011 D11 2.76304 0.00297 0.00000 -0.01351 -0.01355 2.74949 D12 -1.51561 0.00251 0.00000 -0.01679 -0.01680 -1.53241 D13 0.58837 0.00301 0.00000 -0.01894 -0.01886 0.56951 D14 -0.78762 -0.00100 0.00000 -0.00852 -0.00852 -0.79614 D15 1.21692 -0.00147 0.00000 -0.01181 -0.01177 1.20515 D16 -2.96228 -0.00097 0.00000 -0.01395 -0.01383 -2.97612 D17 0.98524 -0.00062 0.00000 -0.01068 -0.01059 0.97465 D18 2.98978 -0.00108 0.00000 -0.01396 -0.01384 2.97593 D19 -1.18943 -0.00059 0.00000 -0.01610 -0.01590 -1.20533 D20 -0.99954 0.00063 0.00000 0.00378 0.00367 -0.99587 D21 2.95406 0.00332 0.00000 0.04675 0.04670 3.00076 D22 1.00640 -0.00050 0.00000 0.00645 0.00621 1.01262 D23 1.11662 0.00138 0.00000 0.00774 0.00775 1.12436 D24 -1.21297 0.00407 0.00000 0.05071 0.05077 -1.16220 D25 3.12256 0.00025 0.00000 0.01040 0.01028 3.13285 D26 -3.12912 0.00078 0.00000 0.01004 0.01003 -3.11909 D27 0.82449 0.00347 0.00000 0.05301 0.05305 0.87754 D28 -1.12317 -0.00034 0.00000 0.01271 0.01256 -1.11060 D29 0.61826 0.00354 0.00000 -0.01816 -0.01813 0.60013 D30 -2.71462 0.00202 0.00000 -0.04607 -0.04608 -2.76070 D31 -2.95033 -0.00061 0.00000 -0.01029 -0.01024 -2.96057 D32 -0.00003 -0.00214 0.00000 -0.03819 -0.03819 -0.03822 D33 -1.13608 0.00078 0.00000 -0.00667 -0.00646 -1.14254 D34 1.81422 -0.00074 0.00000 -0.03457 -0.03441 1.77981 D35 -0.58869 -0.00301 0.00000 0.01888 0.01881 -0.56988 D36 -2.76350 -0.00297 0.00000 0.01351 0.01355 -2.74996 D37 1.51521 -0.00251 0.00000 0.01676 0.01676 1.53197 D38 2.96104 0.00097 0.00000 0.01418 0.01406 2.97510 D39 0.78622 0.00101 0.00000 0.00881 0.00881 0.79503 D40 -1.21825 0.00147 0.00000 0.01205 0.01202 -1.20623 D41 1.18819 0.00060 0.00000 0.01629 0.01609 1.20427 D42 -0.98663 0.00063 0.00000 0.01091 0.01083 -0.97580 D43 -2.99110 0.00109 0.00000 0.01416 0.01404 -2.97706 D44 -2.95449 -0.00331 0.00000 -0.04672 -0.04667 -3.00115 D45 0.99914 -0.00063 0.00000 -0.00381 -0.00370 0.99544 D46 -1.00672 0.00050 0.00000 -0.00648 -0.00624 -1.01295 D47 1.21267 -0.00406 0.00000 -0.05068 -0.05075 1.16193 D48 -1.11689 -0.00138 0.00000 -0.00777 -0.00778 -1.12467 D49 -3.12274 -0.00025 0.00000 -0.01044 -0.01032 -3.13306 D50 -0.82484 -0.00347 0.00000 -0.05300 -0.05305 -0.87789 D51 3.12879 -0.00079 0.00000 -0.01010 -0.01008 3.11870 D52 1.12293 0.00034 0.00000 -0.01276 -0.01262 1.11031 D53 0.00030 0.00000 0.00000 0.00004 0.00004 0.00033 D54 2.18153 -0.00176 0.00000 -0.00413 -0.00420 2.17733 D55 -2.08791 -0.00132 0.00000 -0.00156 -0.00160 -2.08951 D56 -2.18082 0.00176 0.00000 0.00418 0.00425 -2.17657 D57 0.00042 0.00000 0.00000 0.00001 0.00001 0.00043 D58 2.01416 0.00044 0.00000 0.00258 0.00261 2.01677 D59 2.08859 0.00132 0.00000 0.00162 0.00166 2.09024 D60 -2.01336 -0.00044 0.00000 -0.00255 -0.00259 -2.01595 D61 0.00038 0.00000 0.00000 0.00002 0.00002 0.00040 D62 0.00022 0.00000 0.00000 0.00001 0.00001 0.00023 D63 1.80848 0.00091 0.00000 -0.02796 -0.02763 1.78085 D64 -1.92018 -0.00472 0.00000 -0.01432 -0.01427 -1.93444 D65 -1.80714 -0.00091 0.00000 0.02772 0.02739 -1.77975 D66 0.00112 0.00000 0.00000 -0.00025 -0.00024 0.00087 D67 2.55564 -0.00563 0.00000 0.01340 0.01312 2.56876 D68 1.92008 0.00472 0.00000 0.01443 0.01438 1.93446 D69 -2.55485 0.00563 0.00000 -0.01353 -0.01325 -2.56810 D70 -0.00032 0.00000 0.00000 0.00011 0.00011 -0.00021 D71 1.89199 0.00058 0.00000 0.01081 0.01089 1.90287 D72 -2.77854 0.00601 0.00000 0.02782 0.02792 -2.75062 D73 -0.09629 -0.00019 0.00000 0.01338 0.01329 -0.08301 D74 -1.89180 -0.00060 0.00000 -0.01101 -0.01109 -1.90289 D75 0.09680 0.00019 0.00000 -0.01356 -0.01347 0.08334 D76 2.77792 -0.00602 0.00000 -0.02780 -0.02788 2.75004 D77 0.15263 0.00084 0.00000 -0.02006 -0.02006 0.13257 D78 2.17550 0.00393 0.00000 0.01704 0.01731 2.19281 D79 -1.88900 -0.00396 0.00000 -0.05221 -0.05243 -1.94143 D80 -0.15282 -0.00084 0.00000 0.02012 0.02013 -0.13269 D81 -2.17568 -0.00393 0.00000 -0.01698 -0.01725 -2.19293 D82 1.88876 0.00396 0.00000 0.05229 0.05251 1.94127 Item Value Threshold Converged? Maximum Force 0.015477 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190820 0.001800 NO RMS Displacement 0.039249 0.001200 NO Predicted change in Energy=-4.000034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656613 -0.703874 1.486002 2 6 0 -1.031670 -1.361960 0.325402 3 6 0 -1.032878 1.362151 0.324239 4 6 0 -0.657026 0.705403 1.485287 5 6 0 -2.098067 -0.776969 -0.574585 6 1 0 -2.000456 -1.170490 -1.597476 7 1 0 -3.076312 -1.136683 -0.216596 8 6 0 -2.098910 0.775468 -0.575031 9 1 0 -2.002165 1.168550 -1.598168 10 1 0 -3.077426 1.134282 -0.216848 11 1 0 -0.881431 2.437060 0.239559 12 1 0 -0.879773 -2.436921 0.242031 13 6 0 0.672340 0.693009 -0.964722 14 1 0 0.319559 1.378956 -1.717664 15 6 0 0.672591 -0.694300 -0.963544 16 1 0 0.320641 -1.381485 -1.715783 17 1 0 -0.179697 -1.247120 2.297831 18 1 0 -0.180333 1.249735 2.296527 19 8 0 1.789041 1.151175 -0.265180 20 8 0 1.789708 -1.150729 -0.263391 21 6 0 2.441779 0.000818 0.278600 22 1 0 3.493627 0.000879 -0.037700 23 1 0 2.338638 0.001674 1.370568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385907 0.000000 3 C 2.399943 2.724112 0.000000 4 C 1.409277 2.399934 1.385862 0.000000 5 C 2.515781 1.513075 2.553105 2.918407 0.000000 6 H 3.395804 2.161636 3.323171 3.850611 1.100315 7 H 2.990169 2.127223 3.272964 3.484628 1.102050 8 C 2.918310 2.553112 1.513046 2.515720 1.552438 9 H 3.850791 3.323472 2.161632 3.395821 2.200446 10 H 3.484085 3.272672 2.127176 2.989906 2.177154 11 H 3.386684 3.802959 1.088823 2.144955 3.531716 12 H 2.144928 1.088836 3.803045 3.386665 2.215072 13 C 3.118245 2.964957 2.239853 2.787456 3.160411 14 H 3.943928 3.675944 2.449232 3.415595 3.435048 15 C 2.786962 2.238673 2.965806 3.118305 2.799048 16 H 3.415496 2.448584 3.677124 3.944335 2.741883 17 H 1.087029 2.151632 3.381017 2.168044 3.485966 18 H 2.168036 3.380985 2.151601 1.087034 4.003563 19 O 3.533988 3.823747 2.890528 3.040738 4.350066 20 O 3.040484 2.889891 3.824509 3.534064 3.918078 21 C 3.399183 3.731515 3.732098 3.399283 4.684344 22 H 4.476923 4.739988 4.740602 4.477026 5.671008 23 H 3.079392 3.782968 3.783229 3.079350 4.906553 6 7 8 9 10 6 H 0.000000 7 H 1.750839 0.000000 8 C 2.200418 2.177180 0.000000 9 H 2.339040 2.894241 1.100311 0.000000 10 H 2.894472 2.270965 1.102059 1.750830 0.000000 11 H 4.200158 4.218675 2.215107 2.498481 2.593826 12 H 2.498713 2.593404 3.531760 4.200657 4.218263 13 C 3.319163 4.237908 2.799730 2.789332 3.848998 14 H 3.449143 4.484817 2.742043 2.334299 3.721803 15 C 2.788155 3.848105 3.161073 3.320735 4.238383 16 H 2.333668 3.721127 3.436276 3.451368 4.485838 17 H 4.300518 3.837306 4.003446 4.933119 4.515697 18 H 4.932909 4.516356 3.485930 4.300502 3.837125 19 O 4.639550 5.376645 3.918332 4.018756 4.866736 20 O 4.018149 4.866266 4.350713 4.641012 5.377028 21 C 4.962366 5.655834 4.684723 4.963315 5.656132 22 H 5.830090 6.670094 5.671436 5.831145 6.670489 23 H 5.386185 5.756443 4.906725 5.386796 5.756426 11 12 13 14 15 11 H 0.000000 12 H 4.873982 0.000000 13 C 2.627968 3.696183 0.000000 14 H 2.528376 4.454180 1.077915 0.000000 15 C 3.697007 2.626780 1.387309 2.234216 0.000000 16 H 4.455292 2.527444 2.234124 2.760442 1.077940 17 H 4.278094 2.476297 3.890285 4.823871 3.415929 18 H 2.476367 4.278037 3.416539 4.047260 3.890349 19 O 3.006606 4.500474 1.395097 2.078695 2.267146 20 O 4.501130 3.005973 2.267100 3.267347 1.395167 21 C 4.120743 4.120269 2.270659 3.223066 2.270713 22 H 5.015275 5.014753 3.049274 3.846568 3.049378 23 H 4.192747 4.192673 2.950944 3.938371 2.950961 16 17 18 19 20 16 H 0.000000 17 H 4.046911 0.000000 18 H 4.824201 2.496856 0.000000 19 O 3.267233 4.024521 3.232721 0.000000 20 O 2.078665 3.232291 4.024483 2.301905 0.000000 21 C 3.222972 3.536493 3.536565 1.430065 1.430039 22 H 3.846392 4.528302 4.528381 2.068947 2.068931 23 H 3.938401 2.959952 2.959776 2.073423 2.073446 21 22 23 21 C 0.000000 22 H 1.098376 0.000000 23 H 1.096829 1.821323 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 0.700204 0.704120 1.465778 2 6 0 1.041825 1.361945 0.294753 3 6 0 1.042790 -1.362166 0.294102 4 6 0 0.700487 -0.705157 1.465333 5 6 0 2.081891 0.776687 -0.635371 6 1 0 1.954974 1.170014 -1.655116 7 1 0 3.070042 1.136391 -0.305696 8 6 0 2.082601 -0.775750 -0.635530 9 1 0 1.956483 -1.169026 -1.655388 10 1 0 3.070972 -1.134574 -0.305525 11 1 0 0.888891 -2.437079 0.214022 12 1 0 0.887679 2.436902 0.215564 13 6 0 -0.698691 -0.693139 -0.945490 14 1 0 -0.367732 -1.379264 -1.708115 15 6 0 -0.698801 0.694170 -0.944583 16 1 0 -0.368547 1.381177 -1.706756 17 1 0 0.246841 1.247566 2.290859 18 1 0 0.247247 -1.249290 2.290037 19 8 0 -1.794876 -1.151074 -0.214074 20 8 0 -1.795315 1.150830 -0.212728 21 6 0 -2.431640 -0.000555 0.347997 22 1 0 -3.492138 -0.000592 0.062036 23 1 0 -2.297182 -0.001203 1.436553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376597 1.0404110 0.9659427 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9122871863 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_endo\aoz15_TS_endo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000101 -0.013846 0.000036 Ang= 1.59 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=164757679. 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) = -500.489123656 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002930350 0.004713836 0.004938784 2 6 0.004615677 0.000715126 -0.006805624 3 6 0.004626586 -0.000738608 -0.006815938 4 6 -0.002922251 -0.004712068 0.004935386 5 6 -0.004720437 -0.002882924 0.000218307 6 1 0.000433088 -0.000036020 0.001383161 7 1 0.001480833 0.000607500 -0.001112119 8 6 -0.004726488 0.002880741 0.000220635 9 1 0.000436088 0.000031932 0.001382845 10 1 0.001480568 -0.000604360 -0.001113927 11 1 -0.000906212 0.000175342 0.001929465 12 1 -0.000907132 -0.000168593 0.001927069 13 6 0.000428506 0.006652734 0.006953147 14 1 0.000160018 -0.002436010 -0.004637974 15 6 0.000444171 -0.006631721 0.006957054 16 1 0.000152680 0.002437334 -0.004636308 17 1 0.000908525 -0.000056532 -0.000292781 18 1 0.000907770 0.000056891 -0.000293004 19 8 0.001790964 -0.004430444 -0.000187092 20 8 0.001782909 0.004431044 -0.000186983 21 6 -0.005967117 -0.000007581 -0.006583623 22 1 0.000466417 0.000002230 0.002490397 23 1 0.002965186 0.000000150 -0.000670877 ------------------------------------------------------------------- Cartesian Forces: Max 0.006957054 RMS 0.003211317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003895373 RMS 0.001174914 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02882 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05490 0.07202 0.07277 0.07504 Eigenvalues --- 0.07637 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09549 0.10089 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12698 0.14576 0.18649 0.19102 Eigenvalues --- 0.23559 0.25517 0.25893 0.26144 0.28657 Eigenvalues --- 0.29813 0.29991 0.30414 0.31514 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35268 0.35276 Eigenvalues --- 0.35973 0.36065 0.37512 0.38794 0.39130 Eigenvalues --- 0.41544 0.41744 0.43867 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.55923 0.55890 -0.17958 0.17952 0.14577 D72 R18 D1 D29 D4 1 -0.14564 -0.12718 0.11962 -0.11960 0.11607 RFO step: Lambda0=5.925859636D-04 Lambda=-2.36850111D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505120 RMS(Int)= 0.00048839 Iteration 2 RMS(Cart)= 0.00053771 RMS(Int)= 0.00009796 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61898 0.00390 0.00000 -0.00455 -0.00460 2.61438 R2 2.66315 -0.00349 0.00000 0.00357 0.00347 2.66662 R3 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R4 2.85930 0.00122 0.00000 0.00294 0.00293 2.86223 R5 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R6 4.23048 0.00085 0.00000 0.11166 0.11170 4.34217 R7 2.61890 0.00389 0.00000 -0.00445 -0.00449 2.61441 R8 2.85924 0.00122 0.00000 0.00300 0.00300 2.86224 R9 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R10 4.23271 0.00084 0.00000 0.10962 0.10965 4.34236 R11 2.05420 0.00021 0.00000 0.00080 0.00080 2.05500 R12 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R13 2.08257 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R14 2.93368 0.00109 0.00000 0.01024 0.01022 2.94391 R15 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R16 2.08259 -0.00187 0.00000 -0.00630 -0.00630 2.07629 R17 2.03696 0.00164 0.00000 0.00462 0.00462 2.04159 R18 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61173 R19 2.63635 -0.00146 0.00000 -0.01130 -0.01131 2.62504 R20 2.03701 0.00163 0.00000 0.00457 0.00457 2.04158 R21 2.63648 -0.00146 0.00000 -0.01148 -0.01150 2.62498 R22 2.70243 -0.00359 0.00000 -0.01193 -0.01189 2.69054 R23 2.70238 -0.00359 0.00000 -0.01184 -0.01180 2.69058 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R25 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07342 A1 2.06501 -0.00011 0.00000 0.00322 0.00316 2.06816 A2 2.10232 -0.00008 0.00000 -0.00574 -0.00590 2.09642 A3 2.09470 0.00005 0.00000 -0.00334 -0.00353 2.09117 A4 2.10047 -0.00010 0.00000 0.00317 0.00323 2.10370 A5 2.08881 -0.00032 0.00000 -0.00964 -0.00974 2.07908 A6 1.70573 0.00112 0.00000 0.00219 0.00222 1.70795 A7 2.02025 -0.00020 0.00000 0.00411 0.00415 2.02440 A8 1.64965 0.00032 0.00000 -0.00930 -0.00938 1.64027 A9 1.71545 0.00007 0.00000 0.01325 0.01334 1.72879 A10 2.10048 -0.00011 0.00000 0.00307 0.00313 2.10361 A11 2.08894 -0.00032 0.00000 -0.00976 -0.00986 2.07908 A12 1.70527 0.00113 0.00000 0.00264 0.00267 1.70795 A13 2.02036 -0.00020 0.00000 0.00402 0.00406 2.02441 A14 1.64940 0.00032 0.00000 -0.00900 -0.00909 1.64031 A15 1.71558 0.00006 0.00000 0.01325 0.01334 1.72892 A16 2.06507 -0.00011 0.00000 0.00314 0.00308 2.06815 A17 2.09468 0.00005 0.00000 -0.00331 -0.00350 2.09118 A18 2.10233 -0.00008 0.00000 -0.00572 -0.00589 2.09644 A19 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A20 1.88199 0.00060 0.00000 0.00302 0.00304 1.88504 A21 1.96836 -0.00044 0.00000 0.00028 0.00020 1.96856 A22 1.83795 -0.00014 0.00000 0.00027 0.00026 1.83822 A23 1.93631 0.00054 0.00000 0.00177 0.00177 1.93808 A24 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A25 1.96838 -0.00044 0.00000 0.00026 0.00017 1.96856 A26 1.93070 -0.00058 0.00000 -0.00582 -0.00579 1.92491 A27 1.88196 0.00060 0.00000 0.00302 0.00305 1.88500 A28 1.93635 0.00054 0.00000 0.00173 0.00173 1.93808 A29 1.90284 0.00005 0.00000 0.00066 0.00070 1.90353 A30 1.83793 -0.00013 0.00000 0.00032 0.00031 1.83824 A31 1.53349 0.00095 0.00000 0.01050 0.01015 1.54364 A32 1.87380 -0.00034 0.00000 -0.00507 -0.00500 1.86881 A33 1.79540 0.00236 0.00000 0.01213 0.01213 1.80753 A34 2.26142 -0.00151 0.00000 -0.03804 -0.03801 2.22341 A35 1.98585 0.00117 0.00000 0.02797 0.02789 2.01374 A36 1.90481 -0.00104 0.00000 0.00221 0.00208 1.90689 A37 1.87401 -0.00033 0.00000 -0.00536 -0.00529 1.86872 A38 1.53390 0.00094 0.00000 0.00993 0.00956 1.54345 A39 1.79574 0.00235 0.00000 0.01189 0.01189 1.80763 A40 2.26120 -0.00151 0.00000 -0.03776 -0.03773 2.22347 A41 1.90469 -0.00104 0.00000 0.00236 0.00223 1.90691 A42 1.98568 0.00117 0.00000 0.02814 0.02809 2.01377 A43 1.86695 0.00056 0.00000 -0.00232 -0.00276 1.86419 A44 1.86697 0.00056 0.00000 -0.00232 -0.00278 1.86420 A45 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A46 1.90452 0.00032 0.00000 0.00996 0.00991 1.91442 A47 1.91242 0.00062 0.00000 0.00447 0.00451 1.91693 A48 1.90452 0.00032 0.00000 0.00996 0.00990 1.91443 A49 1.91248 0.00062 0.00000 0.00438 0.00442 1.91690 A50 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 D1 -0.60052 -0.00134 0.00000 0.01224 0.01223 -0.58829 D2 2.96086 0.00040 0.00000 0.01769 0.01762 2.97848 D3 1.14273 -0.00029 0.00000 0.00335 0.00327 1.14600 D4 2.76058 -0.00062 0.00000 0.04259 0.04260 2.80318 D5 0.03877 0.00112 0.00000 0.04804 0.04799 0.08677 D6 -1.77935 0.00043 0.00000 0.03370 0.03364 -1.74571 D7 0.00038 0.00000 0.00000 -0.00028 -0.00028 0.00010 D8 -2.92297 0.00073 0.00000 0.03044 0.03050 -2.89247 D9 2.92345 -0.00073 0.00000 -0.03081 -0.03086 2.89258 D10 0.00011 0.00000 0.00000 -0.00009 -0.00009 0.00002 D11 2.74949 0.00111 0.00000 -0.01433 -0.01433 2.73516 D12 -1.53241 0.00098 0.00000 -0.01536 -0.01536 -1.54777 D13 0.56951 0.00117 0.00000 -0.01238 -0.01235 0.55716 D14 -0.79614 -0.00059 0.00000 -0.02275 -0.02276 -0.81890 D15 1.20515 -0.00072 0.00000 -0.02378 -0.02379 1.18135 D16 -2.97612 -0.00053 0.00000 -0.02080 -0.02079 -2.99690 D17 0.97465 -0.00038 0.00000 -0.01184 -0.01181 0.96284 D18 2.97593 -0.00051 0.00000 -0.01288 -0.01284 2.96309 D19 -1.20533 -0.00032 0.00000 -0.00989 -0.00984 -1.21516 D20 -0.99587 0.00027 0.00000 0.00274 0.00270 -0.99317 D21 3.00076 0.00161 0.00000 0.04059 0.04059 3.04135 D22 1.01262 0.00004 0.00000 0.00862 0.00845 1.02107 D23 1.12436 0.00043 0.00000 0.00444 0.00446 1.12882 D24 -1.16220 0.00177 0.00000 0.04230 0.04234 -1.11985 D25 3.13285 0.00020 0.00000 0.01033 0.01020 -3.14014 D26 -3.11909 0.00030 0.00000 0.00891 0.00889 -3.11020 D27 0.87754 0.00164 0.00000 0.04676 0.04678 0.92431 D28 -1.11060 0.00007 0.00000 0.01479 0.01464 -1.09597 D29 0.60013 0.00134 0.00000 -0.01180 -0.01179 0.58834 D30 -2.76070 0.00062 0.00000 -0.04234 -0.04235 -2.80305 D31 -2.96057 -0.00040 0.00000 -0.01810 -0.01803 -2.97860 D32 -0.03822 -0.00112 0.00000 -0.04864 -0.04859 -0.08681 D33 -1.14254 0.00029 0.00000 -0.00351 -0.00343 -1.14597 D34 1.77981 -0.00043 0.00000 -0.03405 -0.03399 1.74582 D35 -0.56988 -0.00117 0.00000 0.01216 0.01214 -0.55774 D36 -2.74996 -0.00111 0.00000 0.01420 0.01420 -2.73576 D37 1.53197 -0.00098 0.00000 0.01519 0.01518 1.54716 D38 2.97510 0.00053 0.00000 0.02140 0.02140 2.99650 D39 0.79503 0.00059 0.00000 0.02344 0.02346 0.81848 D40 -1.20623 0.00072 0.00000 0.02443 0.02444 -1.18179 D41 1.20427 0.00033 0.00000 0.01036 0.01031 1.21458 D42 -0.97580 0.00039 0.00000 0.01240 0.01237 -0.96343 D43 -2.97706 0.00052 0.00000 0.01339 0.01335 -2.96370 D44 -3.00115 -0.00161 0.00000 -0.04061 -0.04060 -3.04176 D45 0.99544 -0.00028 0.00000 -0.00274 -0.00271 0.99273 D46 -1.01295 -0.00004 0.00000 -0.00869 -0.00851 -1.02147 D47 1.16193 -0.00176 0.00000 -0.04236 -0.04240 1.11953 D48 -1.12467 -0.00043 0.00000 -0.00449 -0.00450 -1.12917 D49 -3.13306 -0.00019 0.00000 -0.01044 -0.01031 3.13982 D50 -0.87789 -0.00164 0.00000 -0.04679 -0.04680 -0.92469 D51 3.11870 -0.00031 0.00000 -0.00892 -0.00890 3.10980 D52 1.11031 -0.00007 0.00000 -0.01487 -0.01471 1.09560 D53 0.00033 0.00000 0.00000 0.00006 0.00006 0.00039 D54 2.17733 -0.00067 0.00000 -0.00610 -0.00612 2.17121 D55 -2.08951 -0.00050 0.00000 -0.00435 -0.00436 -2.09387 D56 -2.17657 0.00068 0.00000 0.00615 0.00617 -2.17040 D57 0.00043 0.00000 0.00000 -0.00001 -0.00001 0.00041 D58 2.01677 0.00017 0.00000 0.00174 0.00175 2.01852 D59 2.09024 0.00051 0.00000 0.00446 0.00446 2.09471 D60 -2.01595 -0.00017 0.00000 -0.00171 -0.00172 -2.01767 D61 0.00040 0.00000 0.00000 0.00004 0.00004 0.00044 D62 0.00023 0.00000 0.00000 0.00001 0.00001 0.00023 D63 1.78085 0.00026 0.00000 -0.00981 -0.00975 1.77110 D64 -1.93444 -0.00207 0.00000 -0.01223 -0.01219 -1.94663 D65 -1.77975 -0.00026 0.00000 0.00888 0.00884 -1.77092 D66 0.00087 0.00000 0.00000 -0.00094 -0.00093 -0.00005 D67 2.56876 -0.00233 0.00000 -0.00335 -0.00336 2.56540 D68 1.93446 0.00207 0.00000 0.01259 0.01255 1.94702 D69 -2.56810 0.00233 0.00000 0.00277 0.00279 -2.56530 D70 -0.00021 0.00000 0.00000 0.00036 0.00036 0.00015 D71 1.90287 0.00032 0.00000 0.03262 0.03260 1.93547 D72 -2.75062 0.00275 0.00000 0.05705 0.05733 -2.69329 D73 -0.08301 -0.00001 0.00000 0.03165 0.03154 -0.05146 D74 -1.90289 -0.00032 0.00000 -0.03281 -0.03278 -1.93567 D75 0.08334 0.00001 0.00000 -0.03222 -0.03211 0.05122 D76 2.75004 -0.00275 0.00000 -0.05655 -0.05680 2.69324 D77 0.13257 0.00015 0.00000 -0.05037 -0.05037 0.08220 D78 2.19281 0.00124 0.00000 -0.02868 -0.02864 2.16417 D79 -1.94143 -0.00147 0.00000 -0.06275 -0.06273 -2.00417 D80 -0.13269 -0.00015 0.00000 0.05058 0.05058 -0.08211 D81 -2.19293 -0.00124 0.00000 0.02889 0.02886 -2.16408 D82 1.94127 0.00148 0.00000 0.06303 0.06301 2.00428 Item Value Threshold Converged? Maximum Force 0.003895 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217471 0.001800 NO RMS Displacement 0.035026 0.001200 NO Predicted change in Energy=-9.729454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705895 -0.704923 1.510036 2 6 0 -1.065295 -1.365694 0.348914 3 6 0 -1.065970 1.365559 0.347463 4 6 0 -0.706181 0.706190 1.509278 5 6 0 -2.110102 -0.779744 -0.577983 6 1 0 -1.981483 -1.174453 -1.594791 7 1 0 -3.095179 -1.138878 -0.249578 8 6 0 -2.110697 0.778104 -0.578577 9 1 0 -1.982802 1.172136 -1.595735 10 1 0 -3.095903 1.136732 -0.250010 11 1 0 -0.924050 2.443217 0.284121 12 1 0 -0.922818 -2.443346 0.286715 13 6 0 0.701242 0.690572 -0.956991 14 1 0 0.338716 1.345976 -1.735580 15 6 0 0.701723 -0.691494 -0.956036 16 1 0 0.339628 -1.348272 -1.733662 17 1 0 -0.213184 -1.245078 2.315041 18 1 0 -0.213677 1.247418 2.313687 19 8 0 1.813063 1.149576 -0.262157 20 8 0 1.813727 -1.148778 -0.260419 21 6 0 2.486559 0.000987 0.242103 22 1 0 3.530028 0.001032 -0.105302 23 1 0 2.453719 0.001789 1.338820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383471 0.000000 3 C 2.401692 2.731254 0.000000 4 C 1.411113 2.401689 1.383485 0.000000 5 C 2.517384 1.514627 2.559099 2.921583 0.000000 6 H 3.389327 2.157304 3.325985 3.846876 1.098288 7 H 2.998873 2.128395 3.278163 3.493588 1.098728 8 C 2.921497 2.559096 1.514632 2.517335 1.557848 9 H 3.847032 3.326268 2.157316 3.389391 2.204962 10 H 3.493078 3.277837 2.128372 2.998539 2.179965 11 H 3.385446 3.812080 1.088807 2.136760 3.540822 12 H 2.136746 1.088807 3.812078 3.385434 2.219215 13 C 3.164437 3.009032 2.297878 2.839642 3.195173 14 H 3.978872 3.697231 2.512488 3.468464 3.443171 15 C 2.839557 2.297780 3.009205 3.164409 2.838498 16 H 3.468227 2.512217 3.697522 3.978843 2.767670 17 H 1.087457 2.146228 3.378466 2.167890 3.490618 18 H 2.167895 3.378453 2.146251 1.087457 4.008437 19 O 3.595133 3.871038 2.950782 3.111457 4.383292 20 O 3.111272 2.950780 3.870925 3.594811 3.953918 21 C 3.506811 3.807216 3.807049 3.506656 4.734065 22 H 4.588107 4.815729 4.815612 4.587982 5.713502 23 H 3.242208 3.902997 3.902674 3.241944 5.011326 6 7 8 9 10 6 H 0.000000 7 H 1.746763 0.000000 8 C 2.204964 2.179969 0.000000 9 H 2.346589 2.896602 1.098284 0.000000 10 H 2.896885 2.275610 1.098727 1.746774 0.000000 11 H 4.211415 4.222563 2.219230 2.504089 2.590202 12 H 2.504181 2.590057 3.540836 4.211756 4.222242 13 C 3.328983 4.273188 2.838637 2.800713 3.888083 14 H 3.428660 4.491585 2.767808 2.332214 3.747974 15 C 2.800152 3.887891 3.195606 3.330016 4.273505 16 H 2.331750 3.747566 3.443805 3.430038 4.492142 17 H 4.291695 3.859331 4.008347 4.926321 4.534597 18 H 4.926134 4.535172 3.490577 4.291742 3.859018 19 O 4.644955 5.415535 3.953986 4.023374 4.908998 20 O 4.023037 4.908927 4.383515 4.645788 5.415545 21 C 4.971845 5.718115 4.734152 4.972367 5.718040 22 H 5.828988 6.724103 5.713633 5.829594 6.724114 23 H 5.446158 5.883400 5.011284 5.446471 5.883093 11 12 13 14 15 11 H 0.000000 12 H 4.886564 0.000000 13 C 2.693268 3.742435 0.000000 14 H 2.622538 4.476618 1.080361 0.000000 15 C 3.742665 2.693056 1.382066 2.211503 0.000000 16 H 4.477021 2.622000 2.211531 2.694249 1.080358 17 H 4.270069 2.460392 3.910129 4.840009 3.441432 18 H 2.460427 4.270039 3.441582 4.087960 3.910042 19 O 3.076315 4.549219 1.389109 2.093621 2.259664 20 O 4.549107 3.076352 2.259656 3.252008 1.389081 21 C 4.195058 4.195308 2.258475 3.214570 2.258475 22 H 5.094578 5.094752 3.033623 3.827682 3.033587 23 H 4.299102 4.299606 2.969233 3.966360 2.969259 16 17 18 19 20 16 H 0.000000 17 H 4.087572 0.000000 18 H 4.839917 2.492497 0.000000 19 O 3.252012 4.059802 3.279058 0.000000 20 O 2.093612 3.278816 4.059329 2.298355 0.000000 21 C 3.214570 3.624688 3.624408 1.423774 1.423795 22 H 3.827640 4.628443 4.628208 2.071647 2.071669 23 H 3.966383 3.101622 3.101123 2.071468 2.071464 21 22 23 21 C 0.000000 22 H 1.099780 0.000000 23 H 1.097209 1.801091 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 0.771970 0.705653 1.471743 2 6 0 1.079800 1.365630 0.295450 3 6 0 1.079728 -1.365624 0.295639 4 6 0 0.771870 -0.705460 1.471834 5 6 0 2.082420 0.778835 -0.676416 6 1 0 1.909029 1.172971 -1.686776 7 1 0 3.081154 1.137894 -0.392144 8 6 0 2.082599 -0.779012 -0.676084 9 1 0 1.909719 -1.173618 -1.686345 10 1 0 3.081290 -1.137716 -0.391219 11 1 0 0.934875 -2.443281 0.239297 12 1 0 0.934980 2.443283 0.238960 13 6 0 -0.743310 -0.690930 -0.929745 14 1 0 -0.415757 -1.346900 -1.723214 15 6 0 -0.743403 0.691136 -0.929614 16 1 0 -0.415911 1.347349 -1.722903 17 1 0 0.315501 1.246427 2.297433 18 1 0 0.315311 -1.246071 2.297580 19 8 0 -1.823408 -1.149210 -0.186111 20 8 0 -1.823420 1.149145 -0.185748 21 6 0 -2.473642 -0.000133 0.346758 22 1 0 -3.531462 -0.000098 0.045870 23 1 0 -2.392301 -0.000288 1.440947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282058 1.0116500 0.9431885 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1559839379 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_endo\aoz15_TS_endo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000212 -0.008539 0.000077 Ang= 0.98 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=164757679. 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) = -500.490149416 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000390759 0.000462072 0.000600381 2 6 0.000538469 -0.000002960 -0.000940775 3 6 0.000537256 -0.000008116 -0.000930320 4 6 -0.000394474 -0.000456567 0.000588050 5 6 -0.000504647 -0.000108948 0.000202688 6 1 0.000090547 0.000018914 0.000022838 7 1 -0.000049494 -0.000021581 -0.000075265 8 6 -0.000498235 0.000109405 0.000202750 9 1 0.000090727 -0.000020416 0.000022664 10 1 -0.000050518 0.000022530 -0.000075086 11 1 -0.000218080 0.000045817 0.000259373 12 1 -0.000223048 -0.000047014 0.000262881 13 6 -0.000661520 0.001228955 0.000483708 14 1 0.000238724 -0.000254291 -0.000521687 15 6 -0.000674689 -0.001221828 0.000494467 16 1 0.000240405 0.000255343 -0.000526561 17 1 -0.000032058 0.000000571 0.000052860 18 1 -0.000031031 -0.000000473 0.000053108 19 8 0.000617231 -0.000156219 0.000094470 20 8 0.000628740 0.000157918 0.000095752 21 6 0.000491519 -0.000002425 0.000082963 22 1 0.000063361 -0.000000475 -0.000240876 23 1 0.000191576 -0.000000216 -0.000208383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228955 RMS 0.000400339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850693 RMS 0.000235328 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04642 0.05188 Eigenvalues --- 0.05191 0.05464 0.07199 0.07240 0.07503 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10655 0.10971 0.11802 Eigenvalues --- 0.11866 0.12690 0.14570 0.18643 0.19024 Eigenvalues --- 0.23549 0.25512 0.25892 0.26124 0.28656 Eigenvalues --- 0.29806 0.29978 0.30414 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35268 0.35276 Eigenvalues --- 0.35973 0.36064 0.37503 0.38794 0.39115 Eigenvalues --- 0.41539 0.41739 0.43852 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 -0.56215 -0.56209 -0.17460 0.17454 0.15433 D76 R18 D29 D1 D13 1 -0.15428 0.12448 0.11766 -0.11758 0.11193 RFO step: Lambda0=7.374307302D-06 Lambda=-1.89117915D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396729 RMS(Int)= 0.00047536 Iteration 2 RMS(Cart)= 0.00056979 RMS(Int)= 0.00011903 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61438 0.00051 0.00000 -0.00029 -0.00031 2.61407 R2 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R4 2.86223 0.00019 0.00000 0.00069 0.00071 2.86295 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 4.34217 0.00051 0.00000 0.02020 0.02020 4.36237 R7 2.61441 0.00050 0.00000 -0.00044 -0.00047 2.61394 R8 2.86224 0.00018 0.00000 0.00059 0.00061 2.86285 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R10 4.34236 0.00050 0.00000 0.02247 0.02246 4.36482 R11 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R12 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R13 2.07629 0.00003 0.00000 0.00012 0.00012 2.07641 R14 2.94391 0.00000 0.00000 0.00065 0.00072 2.94462 R15 2.07546 -0.00002 0.00000 0.00007 0.00007 2.07552 R16 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R17 2.04159 0.00014 0.00000 0.00085 0.00085 2.04244 R18 2.61173 0.00085 0.00000 0.00047 0.00046 2.61219 R19 2.62504 0.00071 0.00000 0.00058 0.00058 2.62562 R20 2.04158 0.00014 0.00000 0.00091 0.00091 2.04249 R21 2.62498 0.00072 0.00000 0.00092 0.00093 2.62591 R22 2.69054 0.00008 0.00000 0.00008 0.00006 2.69060 R23 2.69058 0.00007 0.00000 -0.00012 -0.00014 2.69044 R24 2.07828 0.00014 0.00000 0.00206 0.00206 2.08034 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 A1 2.06816 -0.00001 0.00000 0.00057 0.00059 2.06876 A2 2.09642 0.00003 0.00000 0.00039 0.00038 2.09680 A3 2.09117 -0.00003 0.00000 -0.00044 -0.00045 2.09072 A4 2.10370 -0.00013 0.00000 0.00004 0.00003 2.10373 A5 2.07908 -0.00001 0.00000 -0.00179 -0.00182 2.07725 A6 1.70795 0.00034 0.00000 0.00002 0.00005 1.70800 A7 2.02440 0.00000 0.00000 -0.00026 -0.00023 2.02417 A8 1.64027 -0.00002 0.00000 -0.00072 -0.00077 1.63950 A9 1.72879 -0.00001 0.00000 0.00572 0.00573 1.73452 A10 2.10361 -0.00013 0.00000 0.00042 0.00041 2.10403 A11 2.07908 -0.00001 0.00000 -0.00173 -0.00176 2.07732 A12 1.70795 0.00034 0.00000 -0.00054 -0.00051 1.70744 A13 2.02441 0.00000 0.00000 -0.00021 -0.00018 2.02423 A14 1.64031 -0.00002 0.00000 -0.00130 -0.00134 1.63897 A15 1.72892 -0.00002 0.00000 0.00567 0.00568 1.73460 A16 2.06815 0.00000 0.00000 0.00074 0.00075 2.06891 A17 2.09118 -0.00003 0.00000 -0.00049 -0.00050 2.09068 A18 2.09644 0.00003 0.00000 0.00031 0.00030 2.09674 A19 1.92490 -0.00007 0.00000 -0.00134 -0.00134 1.92356 A20 1.88504 0.00007 0.00000 0.00075 0.00075 1.88579 A21 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A22 1.83822 0.00000 0.00000 0.00002 0.00002 1.83823 A23 1.93808 0.00002 0.00000 -0.00108 -0.00107 1.93700 A24 1.90354 -0.00002 0.00000 0.00129 0.00129 1.90483 A25 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A26 1.92491 -0.00007 0.00000 -0.00138 -0.00138 1.92354 A27 1.88500 0.00006 0.00000 0.00089 0.00089 1.88589 A28 1.93808 0.00002 0.00000 -0.00104 -0.00103 1.93704 A29 1.90353 -0.00002 0.00000 0.00126 0.00125 1.90479 A30 1.83824 0.00000 0.00000 -0.00008 -0.00009 1.83816 A31 1.54364 -0.00001 0.00000 0.00316 0.00312 1.54675 A32 1.86881 -0.00012 0.00000 -0.00150 -0.00149 1.86732 A33 1.80753 0.00078 0.00000 0.00152 0.00164 1.80917 A34 2.22341 -0.00006 0.00000 -0.00575 -0.00569 2.21772 A35 2.01374 0.00004 0.00000 0.00371 0.00382 2.01756 A36 1.90689 -0.00029 0.00000 0.00040 0.00018 1.90708 A37 1.86872 -0.00012 0.00000 -0.00081 -0.00080 1.86792 A38 1.54345 -0.00001 0.00000 0.00409 0.00406 1.54751 A39 1.80763 0.00078 0.00000 0.00149 0.00161 1.80924 A40 2.22347 -0.00006 0.00000 -0.00623 -0.00617 2.21730 A41 1.90691 -0.00029 0.00000 0.00019 -0.00002 1.90689 A42 2.01377 0.00005 0.00000 0.00346 0.00357 2.01734 A43 1.86419 0.00037 0.00000 0.00224 0.00141 1.86560 A44 1.86420 0.00037 0.00000 0.00224 0.00143 1.86562 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A47 1.91693 0.00009 0.00000 -0.00189 -0.00173 1.91520 A48 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91552 A49 1.91690 0.00009 0.00000 -0.00171 -0.00154 1.91536 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -0.58829 -0.00023 0.00000 0.00221 0.00221 -0.58608 D2 2.97848 0.00011 0.00000 0.00762 0.00760 2.98608 D3 1.14600 -0.00008 0.00000 0.00138 0.00134 1.14734 D4 2.80318 -0.00020 0.00000 -0.00009 -0.00008 2.80310 D5 0.08677 0.00014 0.00000 0.00532 0.00531 0.09208 D6 -1.74571 -0.00005 0.00000 -0.00093 -0.00095 -1.74666 D7 0.00010 0.00000 0.00000 0.00009 0.00009 0.00019 D8 -2.89247 0.00002 0.00000 -0.00243 -0.00241 -2.89488 D9 2.89258 -0.00002 0.00000 0.00251 0.00249 2.89508 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 2.73516 0.00020 0.00000 -0.00363 -0.00363 2.73153 D12 -1.54777 0.00020 0.00000 -0.00390 -0.00390 -1.55167 D13 0.55716 0.00022 0.00000 -0.00150 -0.00151 0.55566 D14 -0.81890 -0.00014 0.00000 -0.00924 -0.00924 -0.82814 D15 1.18135 -0.00014 0.00000 -0.00951 -0.00951 1.17184 D16 -2.99690 -0.00012 0.00000 -0.00711 -0.00712 -3.00402 D17 0.96284 -0.00016 0.00000 -0.00321 -0.00322 0.95962 D18 2.96309 -0.00016 0.00000 -0.00348 -0.00349 2.95961 D19 -1.21516 -0.00014 0.00000 -0.00108 -0.00109 -1.21626 D20 -0.99317 0.00011 0.00000 0.00069 0.00073 -0.99243 D21 3.04135 0.00020 0.00000 0.00600 0.00598 3.04733 D22 1.02107 0.00009 0.00000 0.00125 0.00111 1.02217 D23 1.12882 0.00003 0.00000 0.00059 0.00061 1.12943 D24 -1.11985 0.00012 0.00000 0.00589 0.00586 -1.11399 D25 -3.14014 0.00001 0.00000 0.00114 0.00099 -3.13915 D26 -3.11020 0.00003 0.00000 0.00108 0.00113 -3.10906 D27 0.92431 0.00012 0.00000 0.00638 0.00638 0.93069 D28 -1.09597 0.00001 0.00000 0.00164 0.00151 -1.09446 D29 0.58834 0.00023 0.00000 -0.00300 -0.00299 0.58535 D30 -2.80305 0.00020 0.00000 -0.00059 -0.00060 -2.80365 D31 -2.97860 -0.00011 0.00000 -0.00709 -0.00707 -2.98567 D32 -0.08681 -0.00014 0.00000 -0.00468 -0.00467 -0.09148 D33 -1.14597 0.00008 0.00000 -0.00123 -0.00119 -1.14716 D34 1.74582 0.00005 0.00000 0.00118 0.00121 1.74703 D35 -0.55774 -0.00022 0.00000 0.00359 0.00359 -0.55415 D36 -2.73576 -0.00020 0.00000 0.00570 0.00570 -2.73006 D37 1.54716 -0.00020 0.00000 0.00603 0.00603 1.55319 D38 2.99650 0.00011 0.00000 0.00791 0.00792 3.00442 D39 0.81848 0.00014 0.00000 0.01003 0.01003 0.82851 D40 -1.18179 0.00013 0.00000 0.01036 0.01036 -1.17143 D41 1.21458 0.00014 0.00000 0.00224 0.00225 1.21683 D42 -0.96343 0.00017 0.00000 0.00435 0.00435 -0.95908 D43 -2.96370 0.00016 0.00000 0.00468 0.00469 -2.95902 D44 -3.04176 -0.00020 0.00000 -0.00496 -0.00494 -3.04670 D45 0.99273 -0.00011 0.00000 0.00032 0.00028 0.99302 D46 -1.02147 -0.00009 0.00000 -0.00020 -0.00005 -1.02152 D47 1.11953 -0.00012 0.00000 -0.00504 -0.00501 1.11452 D48 -1.12917 -0.00003 0.00000 0.00025 0.00022 -1.12895 D49 3.13982 -0.00001 0.00000 -0.00027 -0.00012 3.13970 D50 -0.92469 -0.00012 0.00000 -0.00545 -0.00545 -0.93014 D51 3.10980 -0.00003 0.00000 -0.00016 -0.00022 3.10958 D52 1.09560 -0.00001 0.00000 -0.00068 -0.00055 1.09505 D53 0.00039 0.00000 0.00000 -0.00128 -0.00128 -0.00089 D54 2.17121 -0.00007 0.00000 -0.00358 -0.00358 2.16762 D55 -2.09387 -0.00007 0.00000 -0.00354 -0.00353 -2.09740 D56 -2.17040 0.00007 0.00000 0.00100 0.00100 -2.16940 D57 0.00041 0.00000 0.00000 -0.00130 -0.00130 -0.00089 D58 2.01852 0.00000 0.00000 -0.00125 -0.00125 2.01727 D59 2.09471 0.00007 0.00000 0.00083 0.00083 2.09553 D60 -2.01767 0.00000 0.00000 -0.00147 -0.00147 -2.01914 D61 0.00044 0.00000 0.00000 -0.00142 -0.00142 -0.00098 D62 0.00023 0.00000 0.00000 -0.00058 -0.00058 -0.00035 D63 1.77110 -0.00013 0.00000 0.00131 0.00130 1.77240 D64 -1.94663 -0.00071 0.00000 -0.00199 -0.00203 -1.94867 D65 -1.77092 0.00014 0.00000 -0.00086 -0.00085 -1.77177 D66 -0.00005 0.00000 0.00000 0.00103 0.00103 0.00097 D67 2.56540 -0.00058 0.00000 -0.00227 -0.00231 2.56309 D68 1.94702 0.00071 0.00000 0.00062 0.00066 1.94768 D69 -2.56530 0.00058 0.00000 0.00251 0.00254 -2.56276 D70 0.00015 0.00000 0.00000 -0.00079 -0.00079 -0.00064 D71 1.93547 0.00018 0.00000 0.04181 0.04179 1.97726 D72 -2.69329 0.00058 0.00000 0.04721 0.04726 -2.64603 D73 -0.05146 0.00006 0.00000 0.04261 0.04261 -0.00886 D74 -1.93567 -0.00018 0.00000 -0.04124 -0.04122 -1.97689 D75 0.05122 -0.00006 0.00000 -0.04136 -0.04136 0.00986 D76 2.69324 -0.00058 0.00000 -0.04763 -0.04768 2.64556 D77 0.08220 -0.00009 0.00000 -0.06742 -0.06742 0.01479 D78 2.16417 -0.00022 0.00000 -0.06487 -0.06496 2.09921 D79 -2.00417 -0.00016 0.00000 -0.06520 -0.06511 -2.06927 D80 -0.08211 0.00009 0.00000 0.06696 0.06695 -0.01516 D81 -2.16408 0.00022 0.00000 0.06440 0.06449 -2.09959 D82 2.00428 0.00016 0.00000 0.06462 0.06452 2.06880 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.178965 0.001800 NO RMS Displacement 0.023925 0.001200 NO Predicted change in Energy=-9.462836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728734 -0.704953 1.518238 2 6 0 -1.078428 -1.366462 0.354771 3 6 0 -1.080128 1.366608 0.353585 4 6 0 -0.729523 0.706537 1.517512 5 6 0 -2.114262 -0.780055 -0.582469 6 1 0 -1.973474 -1.174063 -1.597962 7 1 0 -3.102774 -1.140359 -0.265671 8 6 0 -2.114739 0.778170 -0.583651 9 1 0 -1.973293 1.170767 -1.599608 10 1 0 -3.103806 1.138310 -0.268364 11 1 0 -0.943375 2.445349 0.296357 12 1 0 -0.940841 -2.445162 0.298729 13 6 0 0.708489 0.690922 -0.942296 14 1 0 0.351738 1.341936 -1.727830 15 6 0 0.708448 -0.691390 -0.941521 16 1 0 0.352300 -1.342917 -1.726940 17 1 0 -0.244112 -1.244528 2.328527 18 1 0 -0.245483 1.247450 2.327264 19 8 0 1.815247 1.149764 -0.238712 20 8 0 1.815821 -1.149316 -0.238004 21 6 0 2.517595 0.000490 0.222914 22 1 0 3.540079 0.000610 -0.185052 23 1 0 2.548423 0.000920 1.319537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383307 0.000000 3 C 2.402345 2.733071 0.000000 4 C 1.411490 2.402297 1.383238 0.000000 5 C 2.517598 1.515005 2.560038 2.921879 0.000000 6 H 3.388236 2.156684 3.325900 3.845809 1.098312 7 H 3.001330 2.129330 3.280162 3.496154 1.098789 8 C 2.922089 2.560083 1.514955 2.517706 1.558226 9 H 3.845545 3.325343 2.156631 3.388054 2.204575 10 H 3.497218 3.280905 2.129370 3.002167 2.181281 11 H 3.385774 3.814650 1.088879 2.135514 3.542110 12 H 2.135538 1.088882 3.814709 3.385749 2.219461 13 C 3.173059 3.017993 2.309763 2.849347 3.203306 14 H 3.986745 3.703785 2.526487 3.479239 3.449037 15 C 2.848875 2.308467 3.018552 3.173137 2.846835 16 H 3.479485 2.526075 3.704316 3.987113 2.776789 17 H 1.087460 2.146315 3.378958 2.167954 3.491002 18 H 2.167932 3.378915 2.146216 1.087465 4.008697 19 O 3.605369 3.880332 2.963281 3.123560 4.391288 20 O 3.123556 2.962298 3.881542 3.606217 3.962393 21 C 3.565692 3.849328 3.850580 3.566267 4.765710 22 H 4.649922 4.846741 4.847927 4.650436 5.721796 23 H 3.358198 3.994316 3.995566 3.358871 5.095898 6 7 8 9 10 6 H 0.000000 7 H 1.746842 0.000000 8 C 2.204540 2.181303 0.000000 9 H 2.344830 2.897657 1.098320 0.000000 10 H 2.896990 2.278671 1.098800 1.746803 0.000000 11 H 4.213038 4.223291 2.219458 2.505988 2.587417 12 H 2.505885 2.587472 3.542104 4.212432 4.223895 13 C 3.331814 4.282188 2.847253 2.802546 3.897170 14 H 3.428371 4.498151 2.776776 2.334847 3.756633 15 C 2.802961 3.896635 3.202821 3.330532 4.281848 16 H 2.335459 3.756844 3.448536 3.426836 4.497622 17 H 4.291034 3.861692 4.008907 4.924831 4.538680 18 H 4.925147 4.537517 3.491098 4.290866 3.862539 19 O 4.647810 5.425157 3.962556 4.025608 4.919156 20 O 4.026022 4.918681 4.391352 4.646949 5.425577 21 C 4.986468 5.755763 4.765905 4.985901 5.756400 22 H 5.811664 6.740609 5.721927 5.810982 6.741106 23 H 5.508170 5.979250 5.096206 5.507800 5.980199 11 12 13 14 15 11 H 0.000000 12 H 4.890513 0.000000 13 C 2.709415 3.754392 0.000000 14 H 2.644271 4.485513 1.080812 0.000000 15 C 3.754995 2.708153 1.382312 2.209059 0.000000 16 H 4.485918 2.643955 2.208854 2.684853 1.080839 17 H 4.270114 2.459072 3.918125 4.847564 3.450587 18 H 2.458983 4.270113 3.451059 4.099926 3.918423 19 O 3.094323 4.561619 1.389418 2.096727 2.260264 20 O 4.562928 3.092974 2.260240 3.251070 1.389571 21 C 4.238047 4.236478 2.259929 3.208710 2.260004 22 H 5.129314 5.127816 3.011288 3.787458 3.011518 23 H 4.383467 4.381819 2.996222 3.988759 2.996195 16 17 18 19 20 16 H 0.000000 17 H 4.100269 0.000000 18 H 4.848084 2.491979 0.000000 19 O 3.250923 4.069928 3.292474 0.000000 20 O 2.096737 3.292335 4.071125 2.299080 0.000000 21 C 3.208610 3.689269 3.690230 1.423806 1.423722 22 H 3.787403 4.710473 4.711350 2.073278 2.073210 23 H 3.988719 3.219853 3.221065 2.070152 2.070189 21 22 23 21 C 0.000000 22 H 1.100868 0.000000 23 H 1.097056 1.801990 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 0.795081 0.705066 1.472521 2 6 0 1.091257 1.366426 0.294208 3 6 0 1.092696 -1.366645 0.293243 4 6 0 0.795730 -0.706423 1.471913 5 6 0 2.083106 0.779838 -0.689353 6 1 0 1.896059 1.173750 -1.697389 7 1 0 3.085098 1.140096 -0.418127 8 6 0 2.083411 -0.778388 -0.690387 9 1 0 1.895627 -1.171080 -1.698770 10 1 0 3.085834 -1.138574 -0.420618 11 1 0 0.953388 -2.445381 0.242445 12 1 0 0.951333 2.445131 0.244400 13 6 0 -0.753256 -0.690952 -0.919567 14 1 0 -0.432848 -1.342077 -1.720522 15 6 0 -0.753076 0.691360 -0.918945 16 1 0 -0.433167 1.342776 -1.719899 17 1 0 0.348059 1.244766 2.304065 18 1 0 0.349184 -1.247212 2.303011 19 8 0 -1.826719 -1.149632 -0.166060 20 8 0 -1.827087 1.149448 -0.165576 21 6 0 -2.507136 -0.000253 0.327075 22 1 0 -3.547206 -0.000334 -0.033709 23 1 0 -2.487787 -0.000565 1.423960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294167 1.0021267 0.9342775 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8475405451 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_endo\aoz15_TS_endo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000228 -0.002193 -0.000082 Ang= -0.25 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=164757679. 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) = -500.490276909 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113490 -0.000070335 -0.000108587 2 6 -0.000064754 -0.000018451 0.000102757 3 6 -0.000041844 0.000027714 0.000077887 4 6 -0.000114055 0.000062433 -0.000088875 5 6 0.000078748 0.000077954 -0.000037063 6 1 -0.000024901 0.000015057 0.000009120 7 1 0.000040915 0.000015556 0.000016966 8 6 0.000059611 -0.000081858 -0.000035148 9 1 -0.000024655 -0.000015342 0.000010209 10 1 0.000042919 -0.000015302 0.000016024 11 1 -0.000001215 -0.000011783 -0.000032204 12 1 0.000006352 0.000013725 -0.000036951 13 6 0.000065044 -0.000198302 -0.000070268 14 1 -0.000044615 0.000071748 0.000100334 15 6 0.000119434 0.000196628 -0.000105469 16 1 -0.000051789 -0.000073256 0.000109246 17 1 0.000007358 -0.000015571 -0.000027250 18 1 0.000003670 0.000016373 -0.000026116 19 8 -0.000035702 -0.000161347 0.000187171 20 8 -0.000074526 0.000155454 0.000189686 21 6 0.000012571 0.000008637 0.000306225 22 1 -0.000007662 0.000000690 -0.000181058 23 1 0.000162584 -0.000000424 -0.000376638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376638 RMS 0.000099807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371522 RMS 0.000069729 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02831 0.03215 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09511 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12685 0.14569 0.18639 0.19002 Eigenvalues --- 0.23518 0.25511 0.25891 0.26094 0.28656 Eigenvalues --- 0.29780 0.29950 0.30413 0.31514 0.31907 Eigenvalues --- 0.32074 0.32721 0.33949 0.35267 0.35275 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39112 Eigenvalues --- 0.41537 0.41724 0.43842 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D76 1 -0.56193 -0.56182 -0.17439 0.17430 -0.15274 D72 R18 D29 D1 D13 1 0.15272 0.12458 0.11763 -0.11758 0.11189 RFO step: Lambda0=2.212865223D-07 Lambda=-1.57660777D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03974748 RMS(Int)= 0.00178093 Iteration 2 RMS(Cart)= 0.00214841 RMS(Int)= 0.00050508 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00050508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61407 -0.00016 0.00000 -0.00062 -0.00070 2.61337 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05500 -0.00001 0.00000 -0.00030 -0.00030 2.05470 R4 2.86295 -0.00006 0.00000 -0.00057 -0.00046 2.86249 R5 2.05769 -0.00001 0.00000 0.00005 0.00005 2.05774 R6 4.36237 0.00002 0.00000 0.00796 0.00792 4.37029 R7 2.61394 -0.00014 0.00000 0.00061 0.00053 2.61447 R8 2.86285 -0.00005 0.00000 0.00029 0.00041 2.86326 R9 2.05768 -0.00001 0.00000 0.00012 0.00012 2.05780 R10 4.36482 0.00002 0.00000 -0.01396 -0.01400 4.35082 R11 2.05501 -0.00001 0.00000 -0.00039 -0.00039 2.05462 R12 2.07551 -0.00002 0.00000 0.00015 0.00015 2.07566 R13 2.07641 -0.00004 0.00000 -0.00008 -0.00008 2.07633 R14 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R15 2.07552 -0.00002 0.00000 0.00002 0.00002 2.07554 R16 2.07643 -0.00004 0.00000 -0.00027 -0.00027 2.07616 R17 2.04244 -0.00002 0.00000 0.00079 0.00079 2.04323 R18 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R19 2.62562 0.00006 0.00000 0.00139 0.00147 2.62709 R20 2.04249 -0.00002 0.00000 0.00032 0.00032 2.04281 R21 2.62591 0.00004 0.00000 -0.00133 -0.00134 2.62457 R22 2.69060 -0.00012 0.00000 -0.00350 -0.00356 2.68704 R23 2.69044 -0.00011 0.00000 -0.00195 -0.00206 2.68838 R24 2.08034 0.00006 0.00000 0.00404 0.00404 2.08438 R25 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07060 A1 2.06876 0.00001 0.00000 0.00054 0.00062 2.06938 A2 2.09680 -0.00003 0.00000 0.00008 0.00004 2.09685 A3 2.09072 0.00002 0.00000 0.00029 0.00023 2.09095 A4 2.10373 -0.00002 0.00000 0.00207 0.00202 2.10576 A5 2.07725 0.00002 0.00000 0.00024 0.00013 2.07739 A6 1.70800 0.00006 0.00000 -0.00556 -0.00544 1.70257 A7 2.02417 0.00000 0.00000 -0.00059 -0.00044 2.02372 A8 1.63950 -0.00007 0.00000 -0.00020 -0.00037 1.63914 A9 1.73452 0.00000 0.00000 0.00186 0.00189 1.73641 A10 2.10403 -0.00002 0.00000 -0.00068 -0.00072 2.10331 A11 2.07732 0.00002 0.00000 -0.00042 -0.00053 2.07679 A12 1.70744 0.00006 0.00000 -0.00044 -0.00032 1.70712 A13 2.02423 0.00000 0.00000 -0.00124 -0.00110 2.02314 A14 1.63897 -0.00007 0.00000 0.00458 0.00442 1.64339 A15 1.73460 0.00000 0.00000 0.00155 0.00158 1.73618 A16 2.06891 0.00000 0.00000 -0.00086 -0.00078 2.06813 A17 2.09068 0.00002 0.00000 0.00066 0.00060 2.09128 A18 2.09674 -0.00003 0.00000 0.00071 0.00067 2.09740 A19 1.92356 0.00002 0.00000 -0.00031 -0.00030 1.92326 A20 1.88579 -0.00003 0.00000 0.00051 0.00053 1.88632 A21 1.96898 0.00002 0.00000 0.00001 -0.00005 1.96893 A22 1.83823 0.00001 0.00000 -0.00046 -0.00047 1.83776 A23 1.93700 -0.00001 0.00000 0.00012 0.00017 1.93717 A24 1.90483 0.00000 0.00000 0.00012 0.00011 1.90494 A25 1.96898 0.00001 0.00000 0.00002 -0.00003 1.96894 A26 1.92354 0.00002 0.00000 -0.00011 -0.00010 1.92344 A27 1.88589 -0.00002 0.00000 -0.00043 -0.00042 1.88548 A28 1.93704 -0.00001 0.00000 -0.00024 -0.00020 1.93684 A29 1.90479 0.00000 0.00000 0.00050 0.00049 1.90527 A30 1.83816 0.00001 0.00000 0.00029 0.00028 1.83843 A31 1.54675 -0.00014 0.00000 0.00272 0.00261 1.54936 A32 1.86732 0.00000 0.00000 0.00285 0.00286 1.87018 A33 1.80917 0.00018 0.00000 -0.00658 -0.00603 1.80314 A34 2.21772 0.00008 0.00000 -0.00113 -0.00089 2.21683 A35 2.01756 -0.00004 0.00000 0.00302 0.00350 2.02106 A36 1.90708 -0.00006 0.00000 -0.00163 -0.00250 1.90458 A37 1.86792 0.00000 0.00000 -0.00266 -0.00263 1.86529 A38 1.54751 -0.00014 0.00000 -0.00464 -0.00475 1.54277 A39 1.80924 0.00017 0.00000 -0.00720 -0.00666 1.80257 A40 2.21730 0.00009 0.00000 0.00282 0.00304 2.22034 A41 1.90689 -0.00005 0.00000 0.00019 -0.00076 1.90614 A42 2.01734 -0.00004 0.00000 0.00516 0.00561 2.02295 A43 1.86560 0.00010 0.00000 0.00183 -0.00155 1.86405 A44 1.86562 0.00011 0.00000 0.00157 -0.00201 1.86361 A45 1.87945 -0.00010 0.00000 0.00053 -0.00220 1.87724 A46 1.91551 -0.00001 0.00000 0.00211 0.00276 1.91827 A47 1.91520 0.00006 0.00000 -0.00126 -0.00054 1.91466 A48 1.91552 -0.00001 0.00000 0.00206 0.00270 1.91822 A49 1.91536 0.00006 0.00000 -0.00276 -0.00204 1.91332 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 D1 -0.58608 0.00000 0.00000 0.00445 0.00445 -0.58163 D2 2.98608 0.00000 0.00000 0.00012 0.00005 2.98613 D3 1.14734 -0.00004 0.00000 0.00126 0.00111 1.14845 D4 2.80310 0.00002 0.00000 0.00027 0.00031 2.80342 D5 0.09208 0.00001 0.00000 -0.00407 -0.00408 0.08800 D6 -1.74666 -0.00003 0.00000 -0.00293 -0.00303 -1.74969 D7 0.00019 0.00000 0.00000 -0.00182 -0.00182 -0.00164 D8 -2.89488 0.00002 0.00000 -0.00419 -0.00414 -2.89902 D9 2.89508 -0.00002 0.00000 0.00232 0.00227 2.89734 D10 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D11 2.73153 0.00001 0.00000 -0.00795 -0.00796 2.72357 D12 -1.55167 0.00001 0.00000 -0.00839 -0.00838 -1.56005 D13 0.55566 0.00000 0.00000 -0.00788 -0.00791 0.54774 D14 -0.82814 0.00002 0.00000 -0.00357 -0.00358 -0.83172 D15 1.17184 0.00002 0.00000 -0.00401 -0.00400 1.16784 D16 -3.00402 0.00001 0.00000 -0.00350 -0.00354 -3.00756 D17 0.95962 -0.00002 0.00000 -0.00168 -0.00172 0.95790 D18 2.95961 -0.00002 0.00000 -0.00212 -0.00214 2.95746 D19 -1.21626 -0.00003 0.00000 -0.00161 -0.00167 -1.21793 D20 -0.99243 0.00003 0.00000 -0.00430 -0.00413 -0.99657 D21 3.04733 -0.00001 0.00000 -0.00500 -0.00507 3.04226 D22 1.02217 0.00005 0.00000 -0.00846 -0.00906 1.01312 D23 1.12943 0.00001 0.00000 -0.00314 -0.00303 1.12640 D24 -1.11399 -0.00003 0.00000 -0.00385 -0.00396 -1.11796 D25 -3.13915 0.00003 0.00000 -0.00731 -0.00795 3.13609 D26 -3.10906 0.00000 0.00000 -0.00349 -0.00326 -3.11232 D27 0.93069 -0.00004 0.00000 -0.00420 -0.00419 0.92650 D28 -1.09446 0.00002 0.00000 -0.00766 -0.00818 -1.10264 D29 0.58535 0.00000 0.00000 0.00241 0.00242 0.58777 D30 -2.80365 -0.00002 0.00000 0.00477 0.00473 -2.79892 D31 -2.98567 0.00000 0.00000 -0.00402 -0.00396 -2.98963 D32 -0.09148 -0.00001 0.00000 -0.00166 -0.00165 -0.09314 D33 -1.14716 0.00004 0.00000 -0.00259 -0.00245 -1.14961 D34 1.74703 0.00003 0.00000 -0.00022 -0.00014 1.74689 D35 -0.55415 0.00000 0.00000 -0.00608 -0.00605 -0.56020 D36 -2.73006 -0.00001 0.00000 -0.00569 -0.00569 -2.73575 D37 1.55319 -0.00001 0.00000 -0.00574 -0.00574 1.54744 D38 3.00442 -0.00001 0.00000 -0.00003 0.00001 3.00443 D39 0.82851 -0.00002 0.00000 0.00036 0.00037 0.82888 D40 -1.17143 -0.00002 0.00000 0.00032 0.00032 -1.17111 D41 1.21683 0.00002 0.00000 -0.00391 -0.00385 1.21299 D42 -0.95908 0.00002 0.00000 -0.00352 -0.00348 -0.96256 D43 -2.95902 0.00001 0.00000 -0.00356 -0.00354 -2.96255 D44 -3.04670 0.00001 0.00000 -0.00087 -0.00080 -3.04750 D45 0.99302 -0.00003 0.00000 -0.00128 -0.00144 0.99157 D46 -1.02152 -0.00005 0.00000 0.00235 0.00292 -1.01860 D47 1.11452 0.00003 0.00000 -0.00104 -0.00091 1.11360 D48 -1.12895 -0.00001 0.00000 -0.00145 -0.00156 -1.13051 D49 3.13970 -0.00002 0.00000 0.00219 0.00281 -3.14068 D50 -0.93014 0.00004 0.00000 -0.00103 -0.00103 -0.93117 D51 3.10958 0.00000 0.00000 -0.00144 -0.00167 3.10791 D52 1.09505 -0.00001 0.00000 0.00219 0.00269 1.09774 D53 -0.00089 0.00000 0.00000 0.00820 0.00820 0.00731 D54 2.16762 0.00003 0.00000 0.00788 0.00790 2.17552 D55 -2.09740 0.00003 0.00000 0.00839 0.00841 -2.08899 D56 -2.16940 -0.00003 0.00000 0.00851 0.00850 -2.16090 D57 -0.00089 0.00000 0.00000 0.00819 0.00819 0.00731 D58 2.01727 0.00000 0.00000 0.00870 0.00871 2.02598 D59 2.09553 -0.00002 0.00000 0.00893 0.00891 2.10444 D60 -2.01914 0.00000 0.00000 0.00861 0.00860 -2.01054 D61 -0.00098 0.00000 0.00000 0.00912 0.00912 0.00813 D62 -0.00035 0.00000 0.00000 0.00327 0.00327 0.00292 D63 1.77240 -0.00015 0.00000 -0.00384 -0.00386 1.76854 D64 -1.94867 -0.00017 0.00000 0.01284 0.01262 -1.93604 D65 -1.77177 0.00014 0.00000 -0.00221 -0.00219 -1.77396 D66 0.00097 -0.00001 0.00000 -0.00932 -0.00932 -0.00835 D67 2.56309 -0.00003 0.00000 0.00735 0.00716 2.57026 D68 1.94768 0.00018 0.00000 -0.00369 -0.00346 1.94423 D69 -2.56276 0.00003 0.00000 -0.01080 -0.01059 -2.57334 D70 -0.00064 0.00001 0.00000 0.00588 0.00590 0.00526 D71 1.97726 0.00013 0.00000 0.08137 0.08122 2.05848 D72 -2.64603 0.00005 0.00000 0.08205 0.08216 -2.56387 D73 -0.00886 0.00006 0.00000 0.08202 0.08193 0.07307 D74 -1.97689 -0.00013 0.00000 -0.08485 -0.08466 -2.06156 D75 0.00986 -0.00007 0.00000 -0.09132 -0.09120 -0.08134 D76 2.64556 -0.00005 0.00000 -0.07739 -0.07745 2.56811 D77 0.01479 -0.00010 0.00000 -0.13693 -0.13683 -0.12205 D78 2.09921 -0.00019 0.00000 -0.13293 -0.13331 1.96590 D79 -2.06927 -0.00016 0.00000 -0.13321 -0.13278 -2.20205 D80 -0.01516 0.00011 0.00000 0.14042 0.14033 0.12516 D81 -2.09959 0.00019 0.00000 0.13638 0.13677 -1.96282 D82 2.06880 0.00016 0.00000 0.13765 0.13723 2.20602 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.302495 0.001800 NO RMS Displacement 0.039632 0.001200 NO Predicted change in Energy=-9.103120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759728 -0.706094 1.525281 2 6 0 -1.097510 -1.367675 0.358779 3 6 0 -1.090998 1.364964 0.354838 4 6 0 -0.757161 0.705202 1.524193 5 6 0 -2.116561 -0.779526 -0.595223 6 1 0 -1.957665 -1.171747 -1.608819 7 1 0 -3.110630 -1.140490 -0.297274 8 6 0 -2.116968 0.778385 -0.593350 9 1 0 -1.965677 1.172765 -1.607205 10 1 0 -3.108572 1.138421 -0.286517 11 1 0 -0.954474 2.443930 0.300179 12 1 0 -0.961759 -2.446757 0.305107 13 6 0 0.710479 0.690389 -0.910264 14 1 0 0.366970 1.339835 -1.703538 15 6 0 0.714503 -0.691905 -0.909418 16 1 0 0.369181 -1.347212 -1.696760 17 1 0 -0.289122 -1.246726 2.342883 18 1 0 -0.284726 1.245665 2.340795 19 8 0 1.802474 1.149470 -0.182641 20 8 0 1.803679 -1.145348 -0.176597 21 6 0 2.554369 0.003887 0.197032 22 1 0 3.526570 0.003110 -0.323975 23 1 0 2.708496 0.006081 1.281851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382936 0.000000 3 C 2.401865 2.732650 0.000000 4 C 1.411298 2.402259 1.383519 0.000000 5 C 2.518516 1.514763 2.559928 2.923065 0.000000 6 H 3.387399 2.156316 3.322945 3.844465 1.098391 7 H 3.006185 2.129477 3.283514 3.501876 1.098746 8 C 2.921365 2.559574 1.515173 2.517622 1.557912 9 H 3.846672 3.327558 2.156760 3.388920 2.204158 10 H 3.493123 3.277392 2.129146 2.999247 2.181262 11 H 3.385477 3.814738 1.088942 2.135490 3.541590 12 H 2.135311 1.088911 3.814236 3.385688 2.218969 13 C 3.169156 3.019093 2.302357 2.842669 3.201882 14 H 3.985039 3.705193 2.522540 3.476302 3.447894 15 C 2.846282 2.312657 3.014778 3.168623 2.849793 16 H 3.473761 2.525241 3.700956 3.981908 2.777510 17 H 1.087302 2.145877 3.378794 2.167795 3.491457 18 H 2.167960 3.379135 2.146703 1.087260 4.009641 19 O 3.595135 3.878023 2.950847 3.108438 4.387491 20 O 3.108117 2.958539 3.868235 3.588193 3.959464 21 C 3.640269 3.904301 3.894372 3.635854 4.801978 22 H 4.721765 4.871069 4.861827 4.717945 5.703597 23 H 3.548948 4.150295 4.140298 3.543766 5.236579 6 7 8 9 10 6 H 0.000000 7 H 1.746556 0.000000 8 C 2.204443 2.181079 0.000000 9 H 2.344526 2.894475 1.098329 0.000000 10 H 2.899990 2.278937 1.098658 1.746884 0.000000 11 H 4.209962 4.225402 2.218969 2.505295 2.586253 12 H 2.506111 2.585894 3.541649 4.214941 4.220465 13 C 3.327840 4.281209 2.846512 2.807173 3.895503 14 H 3.423586 4.497031 2.778073 2.340605 3.758711 15 C 2.803550 3.899692 3.206070 3.338752 4.284157 16 H 2.335109 3.756379 3.452045 3.436548 4.501324 17 H 4.290175 3.865569 4.007937 4.926252 4.533427 18 H 4.923623 4.543003 3.490655 4.291575 3.858546 19 O 4.643347 5.421776 3.958334 4.028509 4.912157 20 O 4.024881 4.915794 4.387016 4.650627 5.418293 21 C 5.000167 5.800531 4.800619 5.005234 5.795679 22 H 5.753950 6.735054 5.702906 5.760169 6.731674 23 H 5.613940 6.137630 5.234304 5.617445 6.130274 11 12 13 14 15 11 H 0.000000 12 H 4.890696 0.000000 13 C 2.704098 3.757019 0.000000 14 H 2.641992 4.487588 1.081231 0.000000 15 C 3.752609 2.713749 1.382300 2.208930 0.000000 16 H 4.484706 2.643458 2.210628 2.687056 1.081010 17 H 4.270395 2.458668 3.915939 4.847089 3.448558 18 H 2.459374 4.270408 3.445017 4.097585 3.913633 19 O 3.083749 4.561988 1.390195 2.100008 2.258882 20 O 4.551664 3.094083 2.259045 3.251432 1.388863 21 C 4.275095 4.287248 2.257725 3.190868 2.256871 22 H 5.140713 5.151959 2.957441 3.697715 2.955251 23 H 4.508231 4.521197 3.043964 4.021715 3.043823 16 17 18 19 20 16 H 0.000000 17 H 4.094163 0.000000 18 H 4.842773 2.492395 0.000000 19 O 3.252738 4.061379 3.276185 0.000000 20 O 2.099864 3.276870 4.051622 2.294826 0.000000 21 C 3.191703 3.775467 3.768049 1.421921 1.422630 22 H 3.698244 4.820138 4.813618 2.075241 2.075820 23 H 4.021931 3.417752 3.408417 2.067113 2.066774 21 22 23 21 C 0.000000 22 H 1.103006 0.000000 23 H 1.095716 1.802202 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 0.813296 0.710952 1.468174 2 6 0 1.105434 1.367162 0.286414 3 6 0 1.094074 -1.365454 0.294012 4 6 0 0.808262 -0.700329 1.473013 5 6 0 2.084624 0.773232 -0.705019 6 1 0 1.886115 1.161638 -1.713085 7 1 0 3.090402 1.133530 -0.448428 8 6 0 2.082429 -0.784656 -0.696735 9 1 0 1.890156 -1.182859 -1.702117 10 1 0 3.084858 -1.145310 -0.428193 11 1 0 0.953626 -2.444374 0.249291 12 1 0 0.969506 2.446271 0.233743 13 6 0 -0.755250 -0.692626 -0.901042 14 1 0 -0.444761 -1.345928 -1.704692 15 6 0 -0.756862 0.689666 -0.905740 16 1 0 -0.442082 1.341124 -1.708920 17 1 0 0.376594 1.255779 2.301649 18 1 0 0.367834 -1.236587 2.310023 19 8 0 -1.818153 -1.146697 -0.128577 20 8 0 -1.815172 1.148125 -0.131960 21 6 0 -2.552342 0.001829 0.276038 22 1 0 -3.544540 0.002323 -0.205797 23 1 0 -2.663096 0.004323 1.366139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400239 0.9974839 0.9283823 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5640096831 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_endo\aoz15_TS_endo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001910 -0.000520 0.000737 Ang= 0.24 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=164757679. 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) = -500.490423709 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124901 -0.000156848 -0.000044567 2 6 0.000079301 -0.000090216 0.000038589 3 6 -0.000118507 0.000012189 0.000245265 4 6 -0.000089643 0.000216373 -0.000229548 5 6 0.000125602 0.000087846 -0.000061913 6 1 0.000009379 0.000023093 0.000009713 7 1 0.000014970 -0.000024907 0.000031096 8 6 0.000289627 -0.000059387 -0.000074091 9 1 0.000006596 -0.000020574 0.000001650 10 1 -0.000002930 0.000022029 0.000036498 11 1 0.000073561 -0.000021326 -0.000036253 12 1 -0.000001641 0.000003996 0.000010760 13 6 0.000144080 0.000051840 -0.000722184 14 1 -0.000232312 -0.000005504 0.000122085 15 6 -0.000393739 -0.000039866 -0.000466709 16 1 -0.000160129 0.000027135 0.000043847 17 1 0.000120669 0.000001570 -0.000058234 18 1 0.000148758 -0.000007202 -0.000066105 19 8 -0.000012775 0.000513470 0.000799655 20 8 0.000386898 -0.000429910 0.000784982 21 6 0.000051837 -0.000101359 0.000170880 22 1 -0.000224237 -0.000016997 -0.000315634 23 1 -0.000090465 0.000014556 -0.000219783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799655 RMS 0.000226394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557996 RMS 0.000109937 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00014 0.00028 0.00192 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09505 0.10037 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12668 0.14568 0.18627 0.18992 Eigenvalues --- 0.23389 0.25509 0.25891 0.25955 0.28655 Eigenvalues --- 0.29604 0.29901 0.30412 0.31512 0.31906 Eigenvalues --- 0.32030 0.32720 0.33947 0.35267 0.35275 Eigenvalues --- 0.35973 0.36063 0.37397 0.38793 0.39099 Eigenvalues --- 0.41534 0.41663 0.43840 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 -0.56188 -0.56166 0.17481 -0.17466 0.15253 D76 R18 D1 D29 D13 1 -0.15218 0.12434 -0.11769 0.11761 0.11201 RFO step: Lambda0=4.614790401D-09 Lambda=-4.99380834D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06078215 RMS(Int)= 0.02669526 Iteration 2 RMS(Cart)= 0.03587212 RMS(Int)= 0.00365749 Iteration 3 RMS(Cart)= 0.00180546 RMS(Int)= 0.00327758 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00327758 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00327758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61337 -0.00009 0.00000 0.00317 0.00280 2.61617 R2 2.66697 0.00019 0.00000 -0.00037 -0.00111 2.66585 R3 2.05470 0.00001 0.00000 -0.00110 -0.00110 2.05361 R4 2.86249 -0.00007 0.00000 0.00209 0.00285 2.86534 R5 2.05774 0.00000 0.00000 0.00039 0.00039 2.05814 R6 4.37029 -0.00028 0.00000 -0.08847 -0.08871 4.28158 R7 2.61447 -0.00022 0.00000 -0.00540 -0.00574 2.60873 R8 2.86326 -0.00013 0.00000 -0.00357 -0.00287 2.86039 R9 2.05780 -0.00001 0.00000 -0.00015 -0.00015 2.05765 R10 4.35082 -0.00028 0.00000 0.05054 0.05010 4.40093 R11 2.05462 0.00001 0.00000 -0.00046 -0.00046 2.05417 R12 2.07566 -0.00002 0.00000 -0.00009 -0.00009 2.07557 R13 2.07633 0.00000 0.00000 -0.00057 -0.00057 2.07576 R14 2.94403 0.00001 0.00000 -0.00045 0.00144 2.94546 R15 2.07554 -0.00001 0.00000 0.00042 0.00042 2.07596 R16 2.07616 0.00002 0.00000 0.00079 0.00079 2.07696 R17 2.04323 -0.00002 0.00000 -0.00037 -0.00037 2.04286 R18 2.61217 0.00021 0.00000 0.00163 0.00126 2.61343 R19 2.62709 0.00033 0.00000 -0.00274 -0.00315 2.62394 R20 2.04281 0.00000 0.00000 0.00273 0.00273 2.04554 R21 2.62457 0.00056 0.00000 0.01605 0.01695 2.64152 R22 2.68704 0.00014 0.00000 0.00088 -0.00028 2.68677 R23 2.68838 0.00000 0.00000 -0.00999 -0.01009 2.67829 R24 2.08438 -0.00005 0.00000 0.00866 0.00866 2.09304 R25 2.07060 -0.00023 0.00000 -0.00669 -0.00669 2.06391 A1 2.06938 -0.00001 0.00000 -0.00443 -0.00394 2.06544 A2 2.09685 -0.00003 0.00000 0.00152 0.00127 2.09812 A3 2.09095 0.00002 0.00000 0.00069 0.00035 2.09130 A4 2.10576 -0.00002 0.00000 -0.00429 -0.00483 2.10092 A5 2.07739 0.00001 0.00000 -0.00320 -0.00382 2.07357 A6 1.70257 -0.00004 0.00000 0.00521 0.00595 1.70851 A7 2.02372 0.00004 0.00000 -0.00294 -0.00212 2.02160 A8 1.63914 -0.00005 0.00000 0.01845 0.01748 1.65661 A9 1.73641 0.00002 0.00000 0.00168 0.00190 1.73831 A10 2.10331 0.00001 0.00000 0.01030 0.00966 2.11297 A11 2.07679 0.00001 0.00000 0.00182 0.00098 2.07777 A12 1.70712 -0.00003 0.00000 -0.02619 -0.02544 1.68168 A13 2.02314 0.00003 0.00000 0.00250 0.00332 2.02646 A14 1.64339 -0.00005 0.00000 -0.00725 -0.00825 1.63514 A15 1.73618 -0.00002 0.00000 -0.00037 -0.00008 1.73610 A16 2.06813 0.00004 0.00000 0.00426 0.00481 2.07294 A17 2.09128 -0.00001 0.00000 -0.00166 -0.00202 2.08925 A18 2.09740 -0.00004 0.00000 -0.00171 -0.00197 2.09543 A19 1.92326 0.00000 0.00000 -0.00119 -0.00107 1.92219 A20 1.88632 -0.00003 0.00000 -0.00123 -0.00114 1.88518 A21 1.96893 0.00002 0.00000 -0.00032 -0.00066 1.96827 A22 1.83776 0.00001 0.00000 0.00206 0.00201 1.83977 A23 1.93717 0.00000 0.00000 -0.00123 -0.00100 1.93618 A24 1.90494 0.00000 0.00000 0.00212 0.00209 1.90703 A25 1.96894 0.00005 0.00000 0.00015 -0.00028 1.96866 A26 1.92344 0.00000 0.00000 -0.00085 -0.00073 1.92271 A27 1.88548 -0.00005 0.00000 0.00249 0.00263 1.88811 A28 1.93684 -0.00001 0.00000 0.00087 0.00112 1.93797 A29 1.90527 -0.00001 0.00000 -0.00071 -0.00071 1.90456 A30 1.83843 0.00002 0.00000 -0.00205 -0.00211 1.83632 A31 1.54936 -0.00003 0.00000 -0.02549 -0.02552 1.52384 A32 1.87018 0.00000 0.00000 -0.01704 -0.01670 1.85348 A33 1.80314 -0.00023 0.00000 -0.03234 -0.02884 1.77430 A34 2.21683 0.00000 0.00000 0.01667 0.01707 2.23390 A35 2.02106 0.00005 0.00000 0.02402 0.02621 2.04727 A36 1.90458 0.00008 0.00000 0.00157 -0.00533 1.89925 A37 1.86529 0.00002 0.00000 0.01893 0.01890 1.88419 A38 1.54277 0.00000 0.00000 0.02139 0.02103 1.56380 A39 1.80257 -0.00015 0.00000 -0.02388 -0.01977 1.78280 A40 2.22034 -0.00002 0.00000 -0.00913 -0.00829 2.21204 A41 1.90614 0.00003 0.00000 -0.01125 -0.01667 1.88946 A42 2.02295 0.00007 0.00000 0.01000 0.01289 2.03583 A43 1.86405 -0.00026 0.00000 -0.01907 -0.04232 1.82173 A44 1.86361 -0.00028 0.00000 -0.01562 -0.03620 1.82741 A45 1.87724 0.00041 0.00000 -0.00687 -0.02502 1.85223 A46 1.91827 -0.00017 0.00000 0.00494 0.00885 1.92712 A47 1.91466 -0.00015 0.00000 -0.01072 -0.00567 1.90899 A48 1.91822 -0.00018 0.00000 0.00514 0.00897 1.92719 A49 1.91332 -0.00014 0.00000 -0.00027 0.00476 1.91808 A50 1.92162 0.00023 0.00000 0.00739 0.00712 1.92875 D1 -0.58163 0.00008 0.00000 -0.01609 -0.01610 -0.59773 D2 2.98613 -0.00001 0.00000 0.01227 0.01191 2.99804 D3 1.14845 -0.00001 0.00000 0.00802 0.00716 1.15561 D4 2.80342 0.00013 0.00000 -0.00600 -0.00571 2.79771 D5 0.08800 0.00004 0.00000 0.02235 0.02229 0.11029 D6 -1.74969 0.00004 0.00000 0.01811 0.01754 -1.73214 D7 -0.00164 0.00002 0.00000 0.01545 0.01544 0.01380 D8 -2.89902 0.00006 0.00000 0.01168 0.01198 -2.88703 D9 2.89734 -0.00004 0.00000 0.00552 0.00523 2.90257 D10 -0.00004 0.00001 0.00000 0.00175 0.00177 0.00174 D11 2.72357 -0.00007 0.00000 0.02654 0.02650 2.75008 D12 -1.56005 -0.00007 0.00000 0.02768 0.02769 -1.53236 D13 0.54774 -0.00007 0.00000 0.02930 0.02912 0.57686 D14 -0.83172 0.00001 0.00000 -0.00103 -0.00107 -0.83280 D15 1.16784 0.00001 0.00000 0.00011 0.00012 1.16796 D16 -3.00756 0.00000 0.00000 0.00172 0.00154 -3.00602 D17 0.95790 0.00002 0.00000 0.00981 0.00967 0.96757 D18 2.95746 0.00002 0.00000 0.01095 0.01086 2.96833 D19 -1.21793 0.00001 0.00000 0.01257 0.01228 -1.20565 D20 -0.99657 0.00001 0.00000 0.00861 0.00975 -0.98682 D21 3.04226 0.00003 0.00000 0.00661 0.00617 3.04843 D22 1.01312 -0.00002 0.00000 -0.00701 -0.01037 1.00275 D23 1.12640 -0.00003 0.00000 0.00872 0.00945 1.13585 D24 -1.11796 -0.00001 0.00000 0.00672 0.00587 -1.11209 D25 3.13609 -0.00006 0.00000 -0.00690 -0.01067 3.12542 D26 -3.11232 0.00000 0.00000 0.01008 0.01160 -3.10073 D27 0.92650 0.00003 0.00000 0.00808 0.00801 0.93452 D28 -1.10264 -0.00003 0.00000 -0.00553 -0.00852 -1.11116 D29 0.58777 -0.00010 0.00000 -0.02599 -0.02605 0.56172 D30 -2.79892 -0.00014 0.00000 -0.02220 -0.02259 -2.82151 D31 -2.98963 0.00002 0.00000 0.01235 0.01273 -2.97690 D32 -0.09314 -0.00001 0.00000 0.01614 0.01619 -0.07694 D33 -1.14961 -0.00003 0.00000 -0.00359 -0.00255 -1.15216 D34 1.74689 -0.00006 0.00000 0.00020 0.00091 1.74780 D35 -0.56020 0.00009 0.00000 0.03860 0.03884 -0.52136 D36 -2.73575 0.00007 0.00000 0.03800 0.03813 -2.69762 D37 1.54744 0.00007 0.00000 0.03950 0.03957 1.58701 D38 3.00443 -0.00003 0.00000 0.00163 0.00176 3.00619 D39 0.82888 -0.00005 0.00000 0.00103 0.00105 0.82994 D40 -1.17111 -0.00004 0.00000 0.00253 0.00249 -1.16862 D41 1.21299 0.00002 0.00000 0.00531 0.00551 1.21850 D42 -0.96256 0.00000 0.00000 0.00471 0.00480 -0.95776 D43 -2.96255 0.00000 0.00000 0.00621 0.00624 -2.95632 D44 -3.04750 -0.00001 0.00000 0.02217 0.02236 -3.02514 D45 0.99157 0.00000 0.00000 0.01771 0.01661 1.00819 D46 -1.01860 0.00001 0.00000 0.03750 0.04127 -0.97732 D47 1.11360 0.00000 0.00000 0.01757 0.01806 1.13167 D48 -1.13051 0.00001 0.00000 0.01310 0.01231 -1.11819 D49 -3.14068 0.00002 0.00000 0.03289 0.03698 -3.10370 D50 -0.93117 -0.00002 0.00000 0.01669 0.01650 -0.91467 D51 3.10791 -0.00001 0.00000 0.01222 0.01075 3.11866 D52 1.09774 0.00000 0.00000 0.03201 0.03541 1.13315 D53 0.00731 -0.00001 0.00000 -0.03806 -0.03802 -0.03071 D54 2.17552 0.00002 0.00000 -0.03840 -0.03833 2.13719 D55 -2.08899 0.00002 0.00000 -0.04081 -0.04067 -2.12967 D56 -2.16090 -0.00002 0.00000 -0.03531 -0.03535 -2.19625 D57 0.00731 0.00001 0.00000 -0.03565 -0.03566 -0.02835 D58 2.02598 0.00001 0.00000 -0.03806 -0.03800 1.98798 D59 2.10444 -0.00004 0.00000 -0.03836 -0.03845 2.06599 D60 -2.01054 -0.00001 0.00000 -0.03870 -0.03876 -2.04930 D61 0.00813 0.00000 0.00000 -0.04111 -0.04110 -0.03297 D62 0.00292 0.00001 0.00000 -0.01529 -0.01530 -0.01238 D63 1.76854 0.00001 0.00000 0.02490 0.02477 1.79331 D64 -1.93604 0.00016 0.00000 0.00816 0.00612 -1.92992 D65 -1.77396 0.00005 0.00000 0.02517 0.02517 -1.74879 D66 -0.00835 0.00005 0.00000 0.06536 0.06525 0.05690 D67 2.57026 0.00020 0.00000 0.04862 0.04660 2.61685 D68 1.94423 -0.00022 0.00000 -0.06034 -0.05867 1.88555 D69 -2.57334 -0.00022 0.00000 -0.02015 -0.01860 -2.59194 D70 0.00526 -0.00006 0.00000 -0.03689 -0.03725 -0.03199 D71 2.05848 0.00004 0.00000 0.21110 0.20792 2.26640 D72 -2.56387 -0.00010 0.00000 0.17227 0.17049 -2.39339 D73 0.07307 0.00012 0.00000 0.24543 0.24220 0.31527 D74 -2.06156 0.00002 0.00000 -0.19273 -0.19029 -2.25185 D75 -0.08134 -0.00002 0.00000 -0.18735 -0.18483 -0.26617 D76 2.56811 0.00008 0.00000 -0.20790 -0.20773 2.36038 D77 -0.12205 -0.00017 0.00000 -0.35812 -0.35634 -0.47839 D78 1.96590 -0.00024 0.00000 -0.35319 -0.35550 1.61040 D79 -2.20205 -0.00016 0.00000 -0.34773 -0.34464 -2.54669 D80 0.12516 0.00012 0.00000 0.33628 0.33468 0.45984 D81 -1.96282 0.00019 0.00000 0.33148 0.33391 -1.62891 D82 2.20602 0.00011 0.00000 0.31923 0.31610 2.52213 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.633370 0.001800 NO RMS Displacement 0.093183 0.001200 NO Predicted change in Energy=-4.961594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811276 -0.698581 1.538001 2 6 0 -1.101333 -1.358741 0.356196 3 6 0 -1.141058 1.373355 0.368042 4 6 0 -0.824492 0.712067 1.537749 5 6 0 -2.109741 -0.780565 -0.617410 6 1 0 -1.932990 -1.178692 -1.625681 7 1 0 -3.105832 -1.144007 -0.330537 8 6 0 -2.114088 0.778072 -0.626947 9 1 0 -1.911058 1.166836 -1.634147 10 1 0 -3.122478 1.136857 -0.377156 11 1 0 -1.003259 2.452245 0.316747 12 1 0 -0.962070 -2.437936 0.310086 13 6 0 0.735296 0.689962 -0.830254 14 1 0 0.413243 1.357915 -1.616865 15 6 0 0.713455 -0.692823 -0.825567 16 1 0 0.410583 -1.338401 -1.639938 17 1 0 -0.355554 -1.234636 2.366208 18 1 0 -0.376790 1.255094 2.366177 19 8 0 1.766704 1.124421 -0.008391 20 8 0 1.767189 -1.144754 -0.025977 21 6 0 2.606040 -0.013983 0.136517 22 1 0 3.401019 -0.008555 -0.634676 23 1 0 3.043661 -0.016524 1.137181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384415 0.000000 3 C 2.402182 2.732411 0.000000 4 C 1.410710 2.400198 1.380482 0.000000 5 C 2.517643 1.516273 2.559069 2.919678 0.000000 6 H 3.390816 2.156829 3.333921 3.848509 1.098343 7 H 2.992461 2.129725 3.268862 3.484252 1.098446 8 C 2.926571 2.560901 1.513655 2.520579 1.558672 9 H 3.840810 3.315971 2.155066 3.383543 2.205810 10 H 3.518283 3.294062 2.130089 3.021266 2.181712 11 H 3.384674 3.812452 1.088863 2.133312 3.542317 12 H 2.134448 1.089120 3.815932 3.383578 2.219071 13 C 3.150963 2.996341 2.328871 2.835642 3.209671 14 H 3.960026 3.683359 2.521100 3.449739 3.455062 15 C 2.812701 2.265715 3.022087 3.150279 2.832218 16 H 3.464333 2.504168 3.713918 3.978381 2.776468 17 H 1.086722 2.147495 3.378062 2.167002 3.490749 18 H 2.165987 3.375962 2.142577 1.087019 4.006098 19 O 3.515771 3.811123 2.942576 3.045469 4.361961 20 O 3.048537 2.901770 3.867043 3.551033 3.938656 21 C 3.756445 3.949842 4.002381 3.776129 4.836801 22 H 4.789581 4.803749 4.852379 4.805587 5.564600 23 H 3.935276 4.426337 4.476071 3.956502 5.497263 6 7 8 9 10 6 H 0.000000 7 H 1.747616 0.000000 8 C 2.204357 2.183072 0.000000 9 H 2.345645 2.909790 1.098549 0.000000 10 H 2.887120 2.281401 1.099079 1.745985 0.000000 11 H 4.221508 4.215782 2.219765 2.506465 2.588984 12 H 2.505110 2.584641 3.542299 4.204165 4.233061 13 C 3.353256 4.285724 2.857986 2.806571 3.909915 14 H 3.455324 4.505346 2.775528 2.332206 3.753274 15 C 2.807120 3.877573 3.193427 3.316655 4.273544 16 H 2.349052 3.757326 3.446674 3.415591 4.494890 17 H 4.292623 3.852879 4.012781 4.918282 4.561348 18 H 4.927475 4.525000 3.493501 4.285366 3.883125 19 O 4.648409 5.384344 3.945012 4.021296 4.903086 20 O 4.031319 4.882530 4.372955 4.632404 5.407210 21 C 5.006464 5.841282 4.846631 4.993371 5.865510 22 H 5.550042 6.612175 5.570928 5.531604 6.628295 23 H 5.809570 6.421969 5.508712 5.799125 6.453277 11 12 13 14 15 11 H 0.000000 12 H 4.890359 0.000000 13 C 2.728337 3.737001 0.000000 14 H 2.634937 4.473602 1.081035 0.000000 15 C 3.760776 2.672547 1.382966 2.218515 0.000000 16 H 4.494058 2.625975 2.208004 2.696416 1.082452 17 H 4.267657 2.458339 3.887339 4.814275 3.409364 18 H 2.454750 4.267146 3.431221 4.061939 3.894900 19 O 3.088936 4.498670 1.388531 2.115081 2.253773 20 O 4.553157 3.038769 2.253408 3.259977 1.397835 21 C 4.375134 4.317069 2.220330 3.124870 2.228970 22 H 5.134043 5.082422 2.762654 3.429102 2.779867 23 H 4.810976 4.753231 3.114238 4.048822 3.120837 16 17 18 19 20 16 H 0.000000 17 H 4.080066 0.000000 18 H 4.836851 2.489821 0.000000 19 O 3.250616 3.963313 3.201595 0.000000 20 O 2.117251 3.199479 4.009777 2.269243 0.000000 21 C 3.119280 3.902891 3.934363 1.421776 1.417292 22 H 3.423704 4.961896 4.987360 2.084911 2.081072 23 H 4.048809 3.814311 3.850575 2.060269 2.062818 21 22 23 21 C 0.000000 22 H 1.107592 0.000000 23 H 1.092176 1.807553 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 0.820587 0.677288 1.476326 2 6 0 1.078155 1.361232 0.300534 3 6 0 1.140773 -1.370182 0.261491 4 6 0 0.845481 -0.732955 1.449967 5 6 0 2.068866 0.809569 -0.706064 6 1 0 1.865890 1.224330 -1.702624 7 1 0 3.068192 1.176408 -0.435211 8 6 0 2.085908 -0.748543 -0.744212 9 1 0 1.863204 -1.120762 -1.753502 10 1 0 3.102667 -1.103006 -0.523917 11 1 0 1.010784 -2.449124 0.193599 12 1 0 0.928940 2.439832 0.277340 13 6 0 -0.768001 -0.681557 -0.881321 14 1 0 -0.458436 -1.332334 -1.687109 15 6 0 -0.757516 0.701055 -0.851831 16 1 0 -0.478642 1.363879 -1.660902 17 1 0 0.379433 1.194278 2.324306 18 1 0 0.421289 -1.294764 2.278243 19 8 0 -1.776776 -1.139778 -0.044406 20 8 0 -1.796462 1.129254 -0.020459 21 6 0 -2.621994 -0.011528 0.140267 22 1 0 -3.434270 -0.009909 -0.612703 23 1 0 -3.036701 -0.030908 1.150460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9676100 0.9966631 0.9245922 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5234775377 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_endo\aoz15_TS_endo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.010914 -0.000691 -0.004374 Ang= -1.35 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=164757679. 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) = -500.490070575 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043833 -0.000284684 -0.000382644 2 6 -0.000535274 0.000034573 0.000434940 3 6 0.000693374 0.000494550 -0.000961086 4 6 -0.000317223 -0.000115967 0.001074208 5 6 0.000731212 0.000316426 -0.000039383 6 1 -0.000017043 0.000103954 0.000051688 7 1 0.000029991 0.000029709 0.000117759 8 6 -0.000402696 -0.000480886 -0.000008086 9 1 0.000076760 -0.000117536 0.000105594 10 1 0.000155548 0.000003230 0.000036903 11 1 -0.000379241 0.000052240 0.000080140 12 1 0.000166105 0.000072678 -0.000216702 13 6 -0.004625666 0.001412378 0.000068335 14 1 0.000230050 -0.000089543 -0.000311968 15 6 0.000236100 -0.001561517 -0.001245697 16 1 -0.000246754 -0.000118486 0.000187794 17 1 0.000215011 0.000024394 -0.000055723 18 1 0.000042491 0.000000213 -0.000018289 19 8 0.005928293 0.001345417 -0.001225805 20 8 0.002178289 -0.001889475 -0.000987032 21 6 -0.001472985 0.000846614 0.002638463 22 1 -0.002006456 0.000272152 0.000138875 23 1 -0.000636053 -0.000350431 0.000517717 ------------------------------------------------------------------- Cartesian Forces: Max 0.005928293 RMS 0.001174880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003120276 RMS 0.000522476 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00027 0.00168 0.00267 0.00419 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03488 Eigenvalues --- 0.03606 0.04080 0.04362 0.04639 0.05187 Eigenvalues --- 0.05187 0.05471 0.07196 0.07202 0.07503 Eigenvalues --- 0.07548 0.07929 0.08523 0.09184 0.09374 Eigenvalues --- 0.09509 0.09994 0.10655 0.10955 0.11802 Eigenvalues --- 0.11869 0.12560 0.14558 0.18552 0.18962 Eigenvalues --- 0.22743 0.25281 0.25517 0.25887 0.28481 Eigenvalues --- 0.28655 0.29879 0.30408 0.31508 0.31806 Eigenvalues --- 0.31909 0.32728 0.33950 0.35262 0.35271 Eigenvalues --- 0.35972 0.36063 0.36961 0.38791 0.39045 Eigenvalues --- 0.41450 0.41524 0.43836 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D76 1 -0.56369 -0.56007 -0.17543 0.17423 -0.15651 D72 R18 D1 D29 D65 1 0.15375 0.12360 -0.11774 0.11773 -0.11211 RFO step: Lambda0=8.469134513D-06 Lambda=-1.34472561D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05029140 RMS(Int)= 0.00300429 Iteration 2 RMS(Cart)= 0.00365826 RMS(Int)= 0.00098276 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00098275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61617 -0.00008 0.00000 -0.00302 -0.00316 2.61301 R2 2.66585 0.00044 0.00000 0.00220 0.00194 2.66780 R3 2.05361 0.00004 0.00000 0.00070 0.00070 2.05431 R4 2.86534 -0.00034 0.00000 -0.00346 -0.00321 2.86213 R5 2.05814 -0.00004 0.00000 -0.00044 -0.00044 2.05769 R6 4.28158 -0.00028 0.00000 0.06431 0.06426 4.34584 R7 2.60873 0.00092 0.00000 0.00449 0.00438 2.61311 R8 2.86039 0.00004 0.00000 0.00153 0.00173 2.86213 R9 2.05765 0.00000 0.00000 0.00011 0.00011 2.05776 R10 4.40093 -0.00022 0.00000 -0.04200 -0.04215 4.35878 R11 2.05417 0.00000 0.00000 0.00014 0.00014 2.05430 R12 2.07557 -0.00009 0.00000 -0.00025 -0.00025 2.07532 R13 2.07576 -0.00001 0.00000 0.00058 0.00058 2.07635 R14 2.94546 -0.00019 0.00000 -0.00283 -0.00225 2.94322 R15 2.07596 -0.00012 0.00000 -0.00034 -0.00034 2.07562 R16 2.07696 -0.00013 0.00000 -0.00072 -0.00072 2.07624 R17 2.04286 0.00010 0.00000 0.00048 0.00048 2.04334 R18 2.61343 0.00186 0.00000 0.00124 0.00113 2.61456 R19 2.62394 0.00312 0.00000 0.01042 0.01020 2.63414 R20 2.04554 0.00000 0.00000 -0.00192 -0.00192 2.04362 R21 2.64152 0.00101 0.00000 -0.00863 -0.00826 2.63327 R22 2.68677 -0.00103 0.00000 -0.00247 -0.00288 2.68389 R23 2.67829 0.00019 0.00000 0.00761 0.00766 2.68596 R24 2.09304 -0.00153 0.00000 -0.00673 -0.00673 2.08631 R25 2.06391 0.00022 0.00000 0.00314 0.00314 2.06705 A1 2.06544 0.00019 0.00000 0.00313 0.00328 2.06871 A2 2.09812 -0.00008 0.00000 -0.00106 -0.00113 2.09698 A3 2.09130 -0.00010 0.00000 -0.00112 -0.00121 2.09009 A4 2.10092 -0.00014 0.00000 0.00334 0.00312 2.10404 A5 2.07357 0.00008 0.00000 0.00401 0.00377 2.07734 A6 1.70851 0.00020 0.00000 -0.00787 -0.00761 1.70090 A7 2.02160 0.00010 0.00000 0.00201 0.00221 2.02382 A8 1.65661 -0.00011 0.00000 -0.00982 -0.01010 1.64651 A9 1.73831 -0.00021 0.00000 -0.00360 -0.00354 1.73477 A10 2.11297 -0.00030 0.00000 -0.00507 -0.00527 2.10770 A11 2.07777 0.00012 0.00000 0.00018 -0.00013 2.07764 A12 1.68168 0.00011 0.00000 0.01551 0.01574 1.69742 A13 2.02646 0.00013 0.00000 -0.00353 -0.00329 2.02318 A14 1.63514 -0.00011 0.00000 0.00462 0.00432 1.63945 A15 1.73610 0.00012 0.00000 0.00123 0.00132 1.73742 A16 2.07294 -0.00018 0.00000 -0.00374 -0.00357 2.06937 A17 2.08925 0.00010 0.00000 0.00116 0.00103 2.09029 A18 2.09543 0.00006 0.00000 0.00089 0.00079 2.09622 A19 1.92219 -0.00004 0.00000 0.00158 0.00159 1.92378 A20 1.88518 -0.00018 0.00000 -0.00076 -0.00074 1.88444 A21 1.96827 0.00036 0.00000 0.00136 0.00131 1.96958 A22 1.83977 0.00010 0.00000 -0.00100 -0.00101 1.83876 A23 1.93618 -0.00013 0.00000 0.00023 0.00029 1.93646 A24 1.90703 -0.00013 0.00000 -0.00165 -0.00168 1.90535 A25 1.96866 0.00009 0.00000 0.00073 0.00062 1.96928 A26 1.92271 -0.00003 0.00000 -0.00071 -0.00067 1.92204 A27 1.88811 -0.00007 0.00000 -0.00134 -0.00130 1.88681 A28 1.93797 -0.00004 0.00000 -0.00118 -0.00111 1.93686 A29 1.90456 -0.00001 0.00000 0.00108 0.00107 1.90564 A30 1.83632 0.00006 0.00000 0.00148 0.00146 1.83778 A31 1.52384 0.00034 0.00000 0.01912 0.01917 1.54301 A32 1.85348 0.00000 0.00000 0.01356 0.01370 1.86719 A33 1.77430 0.00050 0.00000 0.01564 0.01652 1.79082 A34 2.23390 -0.00024 0.00000 -0.01165 -0.01173 2.22217 A35 2.04727 0.00023 0.00000 -0.01673 -0.01616 2.03112 A36 1.89925 -0.00037 0.00000 0.00423 0.00199 1.90123 A37 1.88419 -0.00021 0.00000 -0.01496 -0.01501 1.86919 A38 1.56380 0.00018 0.00000 -0.01593 -0.01604 1.54777 A39 1.78280 -0.00016 0.00000 0.00102 0.00238 1.78518 A40 2.21204 -0.00012 0.00000 0.00791 0.00803 2.22007 A41 1.88946 0.00023 0.00000 0.01458 0.01289 1.90235 A42 2.03583 -0.00002 0.00000 -0.00547 -0.00486 2.03098 A43 1.82173 -0.00066 0.00000 0.03516 0.02789 1.84961 A44 1.82741 -0.00053 0.00000 0.02731 0.02132 1.84873 A45 1.85223 0.00216 0.00000 0.02678 0.02142 1.87365 A46 1.92712 -0.00156 0.00000 -0.01406 -0.01274 1.91438 A47 1.90899 0.00001 0.00000 0.00476 0.00611 1.91511 A48 1.92719 -0.00129 0.00000 -0.01279 -0.01152 1.91567 A49 1.91808 -0.00037 0.00000 -0.00653 -0.00525 1.91283 A50 1.92875 0.00107 0.00000 0.00269 0.00256 1.93131 D1 -0.59773 0.00020 0.00000 0.01434 0.01435 -0.58338 D2 2.99804 0.00005 0.00000 -0.00920 -0.00932 2.98872 D3 1.15561 0.00015 0.00000 -0.00136 -0.00160 1.15400 D4 2.79771 0.00015 0.00000 0.01030 0.01040 2.80811 D5 0.11029 0.00001 0.00000 -0.01324 -0.01327 0.09702 D6 -1.73214 0.00011 0.00000 -0.00539 -0.00555 -1.73770 D7 0.01380 -0.00013 0.00000 -0.01519 -0.01519 -0.00139 D8 -2.88703 -0.00006 0.00000 -0.00746 -0.00737 -2.89440 D9 2.90257 -0.00009 0.00000 -0.01117 -0.01125 2.89132 D10 0.00174 -0.00002 0.00000 -0.00343 -0.00342 -0.00169 D11 2.75008 -0.00001 0.00000 -0.01235 -0.01235 2.73773 D12 -1.53236 -0.00001 0.00000 -0.01312 -0.01311 -1.54547 D13 0.57686 -0.00008 0.00000 -0.01485 -0.01490 0.56195 D14 -0.83280 0.00013 0.00000 0.01101 0.01100 -0.82180 D15 1.16796 0.00013 0.00000 0.01024 0.01024 1.17819 D16 -3.00602 0.00006 0.00000 0.00851 0.00845 -2.99757 D17 0.96757 -0.00014 0.00000 0.00227 0.00222 0.96979 D18 2.96833 -0.00015 0.00000 0.00150 0.00146 2.96978 D19 -1.20565 -0.00021 0.00000 -0.00023 -0.00033 -1.20598 D20 -0.98682 -0.00003 0.00000 -0.00595 -0.00560 -0.99242 D21 3.04843 0.00009 0.00000 -0.00421 -0.00441 3.04402 D22 1.00275 0.00008 0.00000 0.00512 0.00413 1.00688 D23 1.13585 -0.00015 0.00000 -0.00611 -0.00586 1.13000 D24 -1.11209 -0.00004 0.00000 -0.00436 -0.00467 -1.11676 D25 3.12542 -0.00005 0.00000 0.00496 0.00388 3.12929 D26 -3.10073 -0.00011 0.00000 -0.00700 -0.00652 -3.10725 D27 0.93452 0.00000 0.00000 -0.00525 -0.00534 0.92918 D28 -1.11116 -0.00001 0.00000 0.00407 0.00321 -1.10795 D29 0.56172 0.00000 0.00000 0.01580 0.01579 0.57750 D30 -2.82151 -0.00006 0.00000 0.00808 0.00797 -2.81354 D31 -2.97690 -0.00012 0.00000 -0.00919 -0.00908 -2.98599 D32 -0.07694 -0.00018 0.00000 -0.01691 -0.01691 -0.09385 D33 -1.15216 0.00012 0.00000 0.00165 0.00197 -1.15019 D34 1.74780 0.00006 0.00000 -0.00608 -0.00585 1.74196 D35 -0.52136 0.00000 0.00000 -0.01683 -0.01675 -0.53811 D36 -2.69762 0.00000 0.00000 -0.01529 -0.01524 -2.71286 D37 1.58701 -0.00001 0.00000 -0.01593 -0.01591 1.57111 D38 3.00619 0.00011 0.00000 0.00665 0.00668 3.01287 D39 0.82994 0.00012 0.00000 0.00819 0.00819 0.83812 D40 -1.16862 0.00011 0.00000 0.00755 0.00753 -1.16109 D41 1.21850 0.00001 0.00000 0.00349 0.00355 1.22205 D42 -0.95776 0.00002 0.00000 0.00503 0.00506 -0.95270 D43 -2.95632 0.00001 0.00000 0.00439 0.00440 -2.95192 D44 -3.02514 -0.00024 0.00000 -0.01146 -0.01136 -3.03650 D45 1.00819 -0.00011 0.00000 -0.00793 -0.00829 0.99989 D46 -0.97732 0.00009 0.00000 -0.02375 -0.02254 -0.99986 D47 1.13167 0.00006 0.00000 -0.00935 -0.00917 1.12250 D48 -1.11819 0.00020 0.00000 -0.00582 -0.00611 -1.12430 D49 -3.10370 0.00040 0.00000 -0.02164 -0.02036 -3.12406 D50 -0.91467 -0.00007 0.00000 -0.00694 -0.00697 -0.92163 D51 3.11866 0.00007 0.00000 -0.00341 -0.00390 3.11476 D52 1.13315 0.00027 0.00000 -0.01924 -0.01816 1.11500 D53 -0.03071 0.00006 0.00000 0.01549 0.01549 -0.01521 D54 2.13719 0.00006 0.00000 0.01421 0.01422 2.15141 D55 -2.12967 0.00010 0.00000 0.01597 0.01600 -2.11367 D56 -2.19625 -0.00006 0.00000 0.01222 0.01220 -2.18405 D57 -0.02835 -0.00006 0.00000 0.01093 0.01093 -0.01742 D58 1.98798 -0.00002 0.00000 0.01269 0.01270 2.00068 D59 2.06599 -0.00002 0.00000 0.01428 0.01425 2.08024 D60 -2.04930 -0.00003 0.00000 0.01299 0.01298 -2.03632 D61 -0.03297 0.00002 0.00000 0.01475 0.01476 -0.01821 D62 -0.01238 -0.00003 0.00000 0.00783 0.00783 -0.00455 D63 1.79331 -0.00002 0.00000 -0.02225 -0.02242 1.77089 D64 -1.92992 0.00015 0.00000 0.00690 0.00629 -1.92363 D65 -1.74879 -0.00038 0.00000 -0.02421 -0.02413 -1.77292 D66 0.05690 -0.00038 0.00000 -0.05429 -0.05438 0.00252 D67 2.61685 -0.00020 0.00000 -0.02514 -0.02567 2.59118 D68 1.88555 0.00039 0.00000 0.03362 0.03401 1.91956 D69 -2.59194 0.00039 0.00000 0.00354 0.00376 -2.58819 D70 -0.03199 0.00057 0.00000 0.03269 0.03247 0.00048 D71 2.26640 -0.00139 0.00000 -0.11333 -0.11414 2.15226 D72 -2.39339 -0.00068 0.00000 -0.08701 -0.08754 -2.48093 D73 0.31527 -0.00149 0.00000 -0.13701 -0.13783 0.17745 D74 -2.25185 0.00094 0.00000 0.09849 0.09898 -2.15287 D75 -0.26617 0.00072 0.00000 0.08775 0.08816 -0.17802 D76 2.36038 0.00082 0.00000 0.11774 0.11742 2.47780 D77 -0.47839 0.00134 0.00000 0.19197 0.19232 -0.28607 D78 1.61040 0.00022 0.00000 0.18487 0.18410 1.79450 D79 -2.54669 0.00056 0.00000 0.18228 0.18305 -2.36364 D80 0.45984 -0.00089 0.00000 -0.17335 -0.17359 0.28625 D81 -1.62891 0.00040 0.00000 -0.16543 -0.16458 -1.79349 D82 2.52213 0.00015 0.00000 -0.15598 -0.15685 2.36528 Item Value Threshold Converged? Maximum Force 0.003120 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.327468 0.001800 NO RMS Displacement 0.050029 0.001200 NO Predicted change in Energy=-8.560794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782561 -0.704749 1.529332 2 6 0 -1.103710 -1.365896 0.358125 3 6 0 -1.112867 1.367439 0.359282 4 6 0 -0.788183 0.706977 1.529969 5 6 0 -2.117371 -0.780804 -0.603175 6 1 0 -1.956088 -1.179100 -1.613827 7 1 0 -3.112759 -1.138048 -0.305108 8 6 0 -2.114284 0.776654 -0.611317 9 1 0 -1.933829 1.164167 -1.623093 10 1 0 -3.113319 1.141134 -0.335229 11 1 0 -0.978751 2.446786 0.306664 12 1 0 -0.963589 -2.444412 0.304826 13 6 0 0.717419 0.694024 -0.872312 14 1 0 0.387974 1.351411 -1.665089 15 6 0 0.715904 -0.689539 -0.874864 16 1 0 0.386460 -1.341554 -1.672263 17 1 0 -0.312566 -1.242738 2.348748 18 1 0 -0.323924 1.248131 2.350567 19 8 0 1.786537 1.143697 -0.099129 20 8 0 1.782898 -1.145722 -0.103394 21 6 0 2.579541 -0.002111 0.175431 22 1 0 3.471863 -0.001304 -0.474675 23 1 0 2.870373 -0.005816 1.229887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382744 0.000000 3 C 2.402516 2.733351 0.000000 4 C 1.411737 2.401995 1.382801 0.000000 5 C 2.516961 1.514575 2.559356 2.920708 0.000000 6 H 3.388455 2.156394 3.330021 3.847692 1.098212 7 H 2.997122 2.127926 3.273904 3.489309 1.098756 8 C 2.924110 2.559609 1.514571 2.519624 1.557482 9 H 3.841360 3.318966 2.155251 3.385753 2.203822 10 H 3.509460 3.287015 2.129640 3.012260 2.181182 11 H 3.386086 3.815076 1.088919 2.135352 3.541412 12 H 2.135091 1.088885 3.815162 3.385704 2.218844 13 C 3.158227 3.012268 2.306569 2.835130 3.206803 14 H 3.975207 3.701659 2.520092 3.465117 3.456987 15 C 2.832982 2.299721 3.016402 3.161606 2.847734 16 H 3.467325 2.518665 3.703215 3.978762 2.779669 17 H 1.087092 2.145613 3.378088 2.167487 3.490638 18 H 2.167606 3.378022 2.145199 1.087090 4.007196 19 O 3.559341 3.854954 2.943934 3.077966 4.381583 20 O 3.072757 2.931550 3.862060 3.565225 3.949056 21 C 3.691947 3.931873 3.942505 3.698533 4.824269 22 H 4.755103 4.846807 4.856819 4.761119 5.644791 23 H 3.731233 4.289886 4.302323 3.739406 5.370131 6 7 8 9 10 6 H 0.000000 7 H 1.747088 0.000000 8 C 2.203412 2.181009 0.000000 9 H 2.343391 2.902956 1.098372 0.000000 10 H 2.890931 2.279381 1.098699 1.746516 0.000000 11 H 4.217881 4.216549 2.218438 2.506241 2.583241 12 H 2.503457 2.587960 3.541000 4.204768 4.229320 13 C 3.347548 4.283511 2.844906 2.795321 3.893959 14 H 3.449745 4.505784 2.775262 2.329719 3.751239 15 C 2.815187 3.896722 3.198303 3.319210 4.278495 16 H 2.348901 3.762321 3.444725 3.415376 4.494424 17 H 4.290363 3.859403 4.010750 4.919065 4.553109 18 H 4.926644 4.530349 3.492912 4.288218 3.873716 19 O 4.657997 5.408502 3.951388 4.020449 4.905542 20 O 4.032684 4.899817 4.375106 4.632400 5.408919 21 C 5.015842 5.824392 4.822597 4.996538 5.828931 22 H 5.669879 6.684174 5.641714 5.647893 6.685000 23 H 5.723463 6.279811 5.371136 5.708652 6.290441 11 12 13 14 15 11 H 0.000000 12 H 4.891222 0.000000 13 C 2.709086 3.749830 0.000000 14 H 2.637346 4.485038 1.081290 0.000000 15 C 3.755582 2.700360 1.383566 2.213024 0.000000 16 H 4.486810 2.635870 2.212020 2.692975 1.081435 17 H 4.269250 2.458753 3.897069 4.830244 3.428622 18 H 2.458274 4.269555 3.431964 4.079578 3.903743 19 O 3.083752 4.538822 1.393927 2.109823 2.260260 20 O 4.549831 3.065360 2.260784 3.258892 1.393465 21 C 4.321546 4.305270 2.247191 3.165833 2.246957 22 H 5.139221 5.123440 2.868547 3.571736 2.868646 23 H 4.656538 4.636998 3.089373 4.047871 3.088558 16 17 18 19 20 16 H 0.000000 17 H 4.082515 0.000000 18 H 4.836762 2.490896 0.000000 19 O 3.257520 4.011659 3.235115 0.000000 20 O 2.109440 3.226978 4.023824 2.289426 0.000000 21 C 3.165072 3.824493 3.837243 1.420251 1.421347 22 H 3.570742 4.882087 4.893984 2.071807 2.073679 23 H 4.046788 3.593456 3.609964 2.064550 2.063886 21 22 23 21 C 0.000000 22 H 1.104028 0.000000 23 H 1.093835 1.807579 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 0.813287 0.703542 1.467814 2 6 0 1.099004 1.366169 0.288293 3 6 0 1.109831 -1.367160 0.286147 4 6 0 0.819772 -0.708179 1.466718 5 6 0 2.083926 0.782766 -0.703427 6 1 0 1.892366 1.182061 -1.708383 7 1 0 3.087538 1.140315 -0.434751 8 6 0 2.081532 -0.774684 -0.713200 9 1 0 1.871246 -1.161207 -1.719580 10 1 0 3.088567 -1.138833 -0.467402 11 1 0 0.974853 -2.446533 0.236351 12 1 0 0.956711 2.444653 0.240387 13 6 0 -0.756739 -0.693560 -0.889626 14 1 0 -0.450664 -1.349874 -1.692595 15 6 0 -0.756130 0.690006 -0.890688 16 1 0 -0.450980 1.343097 -1.696825 17 1 0 0.367590 1.240341 2.301464 18 1 0 0.380492 -1.250522 2.300182 19 8 0 -1.802078 -1.144752 -0.085435 20 8 0 -1.799940 1.144672 -0.087269 21 6 0 -2.587236 0.000254 0.213898 22 1 0 -3.498530 -0.000408 -0.409335 23 1 0 -2.846527 0.002626 1.276554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9516664 0.9975047 0.9262413 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8504576345 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_endo\aoz15_TS_endo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.008531 0.001177 0.003341 Ang= 1.06 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=164757679. 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) = -500.490575512 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116648 0.000073648 0.000003447 2 6 -0.000072984 0.000011011 0.000098757 3 6 0.000110317 -0.000126966 0.000140036 4 6 -0.000029788 -0.000002001 -0.000246904 5 6 -0.000060147 -0.000044684 0.000001038 6 1 0.000040714 -0.000019466 -0.000013318 7 1 -0.000004291 -0.000008829 -0.000061646 8 6 0.000024818 0.000069413 0.000007152 9 1 -0.000035655 0.000010863 -0.000016191 10 1 -0.000007007 0.000007554 0.000021166 11 1 0.000032929 -0.000001392 0.000051949 12 1 0.000022252 -0.000009811 0.000021911 13 6 0.001157264 -0.000341963 0.000352959 14 1 -0.000007184 -0.000015446 0.000016702 15 6 0.000378713 0.000315319 0.000172295 16 1 -0.000090336 0.000003688 0.000061797 17 1 -0.000004710 0.000007131 0.000001667 18 1 -0.000006944 -0.000003179 0.000014816 19 8 -0.001309166 0.000101364 0.000146106 20 8 -0.000389701 0.000400993 0.000106165 21 6 -0.000195393 -0.000427546 -0.000990313 22 1 0.000474003 -0.000110862 0.000217366 23 1 -0.000144350 0.000111161 -0.000106958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309166 RMS 0.000285761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001004072 RMS 0.000136734 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00027 0.00185 0.00346 0.00453 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02302 Eigenvalues --- 0.02377 0.02529 0.02832 0.03217 0.03496 Eigenvalues --- 0.03608 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07939 0.08524 0.09192 0.09449 Eigenvalues --- 0.09531 0.10086 0.10656 0.10963 0.11802 Eigenvalues --- 0.11867 0.12637 0.14565 0.18601 0.18983 Eigenvalues --- 0.23140 0.25512 0.25783 0.25890 0.28656 Eigenvalues --- 0.29198 0.29885 0.30411 0.31511 0.31910 Eigenvalues --- 0.31971 0.32738 0.33959 0.35265 0.35273 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39083 Eigenvalues --- 0.41530 0.41595 0.43841 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56411 0.55965 -0.17481 0.17415 0.15701 D72 R18 D1 D29 D13 1 -0.15553 -0.12391 0.11809 -0.11718 -0.11254 RFO step: Lambda0=5.580636140D-07 Lambda=-2.28175512D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00909681 RMS(Int)= 0.00005634 Iteration 2 RMS(Cart)= 0.00006786 RMS(Int)= 0.00001758 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61301 -0.00002 0.00000 -0.00060 -0.00059 2.61241 R2 2.66780 -0.00010 0.00000 -0.00060 -0.00058 2.66721 R3 2.05431 0.00000 0.00000 0.00003 0.00003 2.05434 R4 2.86213 0.00001 0.00000 -0.00042 -0.00042 2.86171 R5 2.05769 0.00001 0.00000 0.00005 0.00005 2.05774 R6 4.34584 0.00000 0.00000 0.01434 0.01434 4.36018 R7 2.61311 -0.00021 0.00000 0.00062 0.00063 2.61374 R8 2.86213 0.00000 0.00000 0.00072 0.00071 2.86284 R9 2.05776 0.00000 0.00000 0.00004 0.00004 2.05780 R10 4.35878 -0.00004 0.00000 -0.02094 -0.02094 4.33785 R11 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R12 2.07532 0.00002 0.00000 0.00034 0.00034 2.07566 R13 2.07635 -0.00001 0.00000 0.00004 0.00004 2.07639 R14 2.94322 0.00001 0.00000 0.00033 0.00033 2.94354 R15 2.07562 0.00001 0.00000 -0.00019 -0.00019 2.07543 R16 2.07624 0.00001 0.00000 -0.00005 -0.00005 2.07619 R17 2.04334 -0.00002 0.00000 0.00046 0.00046 2.04380 R18 2.61456 -0.00033 0.00000 -0.00039 -0.00040 2.61416 R19 2.63414 -0.00100 0.00000 -0.00095 -0.00095 2.63319 R20 2.04362 -0.00002 0.00000 -0.00037 -0.00037 2.04324 R21 2.63327 -0.00058 0.00000 -0.00330 -0.00330 2.62996 R22 2.68389 0.00014 0.00000 0.00042 0.00043 2.68431 R23 2.68596 -0.00039 0.00000 -0.00118 -0.00118 2.68477 R24 2.08631 0.00026 0.00000 0.00095 0.00095 2.08726 R25 2.06705 -0.00014 0.00000 -0.00048 -0.00048 2.06657 A1 2.06871 -0.00004 0.00000 0.00100 0.00099 2.06970 A2 2.09698 0.00003 0.00000 -0.00062 -0.00061 2.09637 A3 2.09009 0.00001 0.00000 -0.00001 0.00000 2.09009 A4 2.10404 0.00005 0.00000 0.00375 0.00370 2.10774 A5 2.07734 -0.00001 0.00000 0.00002 0.00001 2.07736 A6 1.70090 -0.00008 0.00000 -0.00465 -0.00463 1.69627 A7 2.02382 -0.00002 0.00000 0.00022 0.00022 2.02404 A8 1.64651 0.00003 0.00000 -0.00567 -0.00567 1.64084 A9 1.73477 0.00002 0.00000 0.00091 0.00091 1.73568 A10 2.10770 0.00004 0.00000 -0.00352 -0.00358 2.10412 A11 2.07764 -0.00002 0.00000 -0.00092 -0.00093 2.07671 A12 1.69742 -0.00004 0.00000 0.00424 0.00426 1.70168 A13 2.02318 -0.00002 0.00000 0.00016 0.00017 2.02334 A14 1.63945 0.00005 0.00000 0.00722 0.00722 1.64667 A15 1.73742 0.00000 0.00000 -0.00109 -0.00109 1.73633 A16 2.06937 0.00004 0.00000 -0.00123 -0.00124 2.06813 A17 2.09029 -0.00003 0.00000 0.00019 0.00020 2.09049 A18 2.09622 -0.00001 0.00000 0.00091 0.00091 2.09713 A19 1.92378 0.00001 0.00000 -0.00122 -0.00120 1.92259 A20 1.88444 0.00003 0.00000 0.00230 0.00233 1.88677 A21 1.96958 -0.00007 0.00000 -0.00044 -0.00053 1.96905 A22 1.83876 -0.00002 0.00000 -0.00100 -0.00102 1.83775 A23 1.93646 0.00003 0.00000 0.00045 0.00048 1.93694 A24 1.90535 0.00002 0.00000 -0.00005 -0.00002 1.90533 A25 1.96928 -0.00001 0.00000 0.00005 -0.00004 1.96924 A26 1.92204 0.00000 0.00000 0.00097 0.00100 1.92305 A27 1.88681 0.00001 0.00000 -0.00168 -0.00166 1.88515 A28 1.93686 0.00000 0.00000 -0.00038 -0.00036 1.93650 A29 1.90564 0.00001 0.00000 0.00009 0.00012 1.90576 A30 1.83778 -0.00001 0.00000 0.00097 0.00095 1.83874 A31 1.54301 0.00003 0.00000 0.00663 0.00665 1.54966 A32 1.86719 -0.00002 0.00000 0.00404 0.00402 1.87121 A33 1.79082 -0.00027 0.00000 -0.00414 -0.00412 1.78670 A34 2.22217 -0.00003 0.00000 -0.00375 -0.00378 2.21839 A35 2.03112 -0.00008 0.00000 -0.00009 -0.00009 2.03102 A36 1.90123 0.00022 0.00000 -0.00016 -0.00016 1.90107 A37 1.86919 0.00005 0.00000 -0.00371 -0.00373 1.86546 A38 1.54777 -0.00002 0.00000 -0.00679 -0.00677 1.54100 A39 1.78518 -0.00016 0.00000 0.00034 0.00036 1.78554 A40 2.22007 0.00002 0.00000 0.00325 0.00321 2.22328 A41 1.90235 0.00002 0.00000 0.00017 0.00015 1.90251 A42 2.03098 0.00001 0.00000 0.00243 0.00242 2.03339 A43 1.84961 -0.00019 0.00000 -0.00177 -0.00179 1.84783 A44 1.84873 -0.00011 0.00000 -0.00120 -0.00123 1.84750 A45 1.87365 -0.00003 0.00000 -0.00071 -0.00073 1.87293 A46 1.91438 0.00038 0.00000 0.00380 0.00380 1.91818 A47 1.91511 -0.00028 0.00000 -0.00243 -0.00243 1.91268 A48 1.91567 0.00022 0.00000 0.00254 0.00254 1.91822 A49 1.91283 -0.00011 0.00000 -0.00144 -0.00144 1.91139 A50 1.93131 -0.00017 0.00000 -0.00173 -0.00173 1.92958 D1 -0.58338 0.00001 0.00000 0.00637 0.00639 -0.57699 D2 2.98872 -0.00002 0.00000 -0.00411 -0.00410 2.98462 D3 1.15400 0.00000 0.00000 -0.00235 -0.00236 1.15165 D4 2.80811 0.00001 0.00000 0.00467 0.00469 2.81280 D5 0.09702 -0.00003 0.00000 -0.00581 -0.00581 0.09122 D6 -1.73770 0.00000 0.00000 -0.00405 -0.00406 -1.74176 D7 -0.00139 -0.00001 0.00000 -0.00074 -0.00074 -0.00213 D8 -2.89440 -0.00002 0.00000 -0.00029 -0.00030 -2.89470 D9 2.89132 -0.00001 0.00000 0.00086 0.00087 2.89219 D10 -0.00169 -0.00001 0.00000 0.00131 0.00131 -0.00038 D11 2.73773 -0.00004 0.00000 -0.02093 -0.02095 2.71678 D12 -1.54547 -0.00004 0.00000 -0.02150 -0.02150 -1.56697 D13 0.56195 -0.00003 0.00000 -0.02026 -0.02027 0.54169 D14 -0.82180 -0.00001 0.00000 -0.01084 -0.01084 -0.83264 D15 1.17819 -0.00001 0.00000 -0.01140 -0.01139 1.16680 D16 -2.99757 0.00000 0.00000 -0.01017 -0.01016 -3.00773 D17 0.96979 0.00003 0.00000 -0.01270 -0.01270 0.95710 D18 2.96978 0.00003 0.00000 -0.01326 -0.01325 2.95654 D19 -1.20598 0.00004 0.00000 -0.01203 -0.01201 -1.21799 D20 -0.99242 0.00001 0.00000 -0.00704 -0.00703 -0.99945 D21 3.04402 -0.00003 0.00000 -0.00716 -0.00716 3.03685 D22 1.00688 -0.00002 0.00000 -0.00811 -0.00811 0.99877 D23 1.13000 0.00005 0.00000 -0.00513 -0.00513 1.12487 D24 -1.11676 0.00002 0.00000 -0.00524 -0.00526 -1.12202 D25 3.12929 0.00003 0.00000 -0.00619 -0.00621 3.12309 D26 -3.10725 0.00004 0.00000 -0.00602 -0.00602 -3.11327 D27 0.92918 0.00000 0.00000 -0.00614 -0.00615 0.92303 D28 -1.10795 0.00001 0.00000 -0.00709 -0.00710 -1.11505 D29 0.57750 0.00001 0.00000 0.00806 0.00804 0.58554 D30 -2.81354 0.00001 0.00000 0.00751 0.00749 -2.80605 D31 -2.98599 0.00000 0.00000 -0.00339 -0.00340 -2.98939 D32 -0.09385 0.00001 0.00000 -0.00394 -0.00394 -0.09779 D33 -1.15019 -0.00003 0.00000 -0.00236 -0.00235 -1.15254 D34 1.74196 -0.00003 0.00000 -0.00291 -0.00290 1.73906 D35 -0.53811 0.00000 0.00000 -0.02173 -0.02173 -0.55984 D36 -2.71286 0.00000 0.00000 -0.02201 -0.02199 -2.73486 D37 1.57111 0.00000 0.00000 -0.02274 -0.02274 1.54837 D38 3.01287 0.00000 0.00000 -0.01040 -0.01041 3.00247 D39 0.83812 0.00000 0.00000 -0.01068 -0.01067 0.82745 D40 -1.16109 0.00001 0.00000 -0.01141 -0.01142 -1.17251 D41 1.22205 -0.00002 0.00000 -0.01291 -0.01292 1.20913 D42 -0.95270 -0.00001 0.00000 -0.01318 -0.01319 -0.96589 D43 -2.95192 -0.00001 0.00000 -0.01391 -0.01393 -2.96585 D44 -3.03650 0.00002 0.00000 -0.00738 -0.00737 -3.04387 D45 0.99989 0.00004 0.00000 -0.00668 -0.00669 0.99320 D46 -0.99986 -0.00007 0.00000 -0.00625 -0.00625 -1.00611 D47 1.12250 -0.00002 0.00000 -0.00585 -0.00583 1.11667 D48 -1.12430 0.00000 0.00000 -0.00515 -0.00515 -1.12945 D49 -3.12406 -0.00012 0.00000 -0.00472 -0.00471 -3.12876 D50 -0.92163 -0.00001 0.00000 -0.00746 -0.00745 -0.92908 D51 3.11476 0.00001 0.00000 -0.00676 -0.00677 3.10799 D52 1.11500 -0.00011 0.00000 -0.00633 -0.00632 1.10867 D53 -0.01521 0.00001 0.00000 0.02597 0.02596 0.01075 D54 2.15141 0.00001 0.00000 0.02699 0.02698 2.17839 D55 -2.11367 0.00001 0.00000 0.02800 0.02800 -2.08566 D56 -2.18405 0.00003 0.00000 0.02756 0.02757 -2.15648 D57 -0.01742 0.00003 0.00000 0.02859 0.02859 0.01117 D58 2.00068 0.00003 0.00000 0.02960 0.02961 2.03029 D59 2.08024 0.00002 0.00000 0.02855 0.02855 2.10879 D60 -2.03632 0.00002 0.00000 0.02958 0.02956 -2.00676 D61 -0.01821 0.00002 0.00000 0.03058 0.03058 0.01237 D62 -0.00455 -0.00001 0.00000 0.00817 0.00817 0.00362 D63 1.77089 0.00002 0.00000 -0.00252 -0.00254 1.76835 D64 -1.92363 0.00014 0.00000 0.00947 0.00946 -1.91417 D65 -1.77292 -0.00003 0.00000 -0.00237 -0.00235 -1.77526 D66 0.00252 0.00001 0.00000 -0.01305 -0.01305 -0.01053 D67 2.59118 0.00012 0.00000 -0.00107 -0.00105 2.59013 D68 1.91956 -0.00024 0.00000 0.00527 0.00528 1.92484 D69 -2.58819 -0.00020 0.00000 -0.00541 -0.00543 -2.59361 D70 0.00048 -0.00009 0.00000 0.00657 0.00657 0.00705 D71 2.15226 0.00016 0.00000 0.00381 0.00380 2.15606 D72 -2.48093 0.00003 0.00000 0.00926 0.00928 -2.47165 D73 0.17745 0.00022 0.00000 0.00126 0.00126 0.17871 D74 -2.15287 -0.00011 0.00000 -0.00782 -0.00780 -2.16068 D75 -0.17802 -0.00012 0.00000 -0.01177 -0.01177 -0.18979 D76 2.47780 -0.00001 0.00000 -0.00085 -0.00086 2.47695 D77 -0.28607 -0.00028 0.00000 -0.00852 -0.00851 -0.29458 D78 1.79450 0.00017 0.00000 -0.00376 -0.00375 1.79075 D79 -2.36364 0.00003 0.00000 -0.00502 -0.00502 -2.36866 D80 0.28625 0.00023 0.00000 0.01254 0.01255 0.29879 D81 -1.79349 -0.00033 0.00000 0.00698 0.00698 -1.78651 D82 2.36528 -0.00019 0.00000 0.00842 0.00842 2.37370 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.045929 0.001800 NO RMS Displacement 0.009098 0.001200 NO Predicted change in Energy=-1.130506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786928 -0.705794 1.530056 2 6 0 -1.111729 -1.367572 0.360584 3 6 0 -1.103649 1.365156 0.355847 4 6 0 -0.783814 0.705630 1.528789 5 6 0 -2.114782 -0.779202 -0.609448 6 1 0 -1.937706 -1.170130 -1.620530 7 1 0 -3.113594 -1.141511 -0.329413 8 6 0 -2.116277 0.778448 -0.606145 9 1 0 -1.951237 1.173502 -1.617527 10 1 0 -3.111989 1.138039 -0.312311 11 1 0 -0.965839 2.444029 0.302630 12 1 0 -0.974351 -2.446526 0.308472 13 6 0 0.714428 0.690564 -0.872481 14 1 0 0.386814 1.341115 -1.671961 15 6 0 0.718963 -0.692780 -0.871037 16 1 0 0.388577 -1.351184 -1.662507 17 1 0 -0.321717 -1.245581 2.351038 18 1 0 -0.316654 1.245188 2.348763 19 8 0 1.781600 1.146765 -0.101342 20 8 0 1.781811 -1.141711 -0.092776 21 6 0 2.579008 0.003764 0.173332 22 1 0 3.470279 0.001470 -0.479062 23 1 0 2.873955 0.006949 1.226384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382429 0.000000 3 C 2.401648 2.732744 0.000000 4 C 1.411429 2.402166 1.383134 0.000000 5 C 2.519139 1.514350 2.559777 2.923741 0.000000 6 H 3.386161 2.155466 3.321053 3.842936 1.098393 7 H 3.010124 2.129474 3.285246 3.506097 1.098777 8 C 2.921215 2.559118 1.514949 2.517678 1.557654 9 H 3.846381 3.327876 2.156234 3.388375 2.203639 10 H 3.492842 3.275961 2.128720 2.999504 2.181405 11 H 3.385258 3.814832 1.088940 2.135094 3.541352 12 H 2.134839 1.088912 3.814168 3.385493 2.218812 13 C 3.158493 3.015167 2.295489 2.830381 3.199036 14 H 3.977489 3.703222 2.516756 3.466844 3.447124 15 C 2.834277 2.307308 3.010358 3.158014 2.847105 16 H 3.462773 2.518747 3.698512 3.973582 2.775411 17 H 1.087108 2.144972 3.377595 2.167223 3.492430 18 H 2.167434 3.378094 2.146035 1.087069 4.010291 19 O 3.562412 3.860910 2.929399 3.071364 4.375993 20 O 3.069532 2.937537 3.848574 3.553108 3.947379 21 C 3.697797 3.941721 3.930478 3.693027 4.822598 22 H 4.760314 4.855314 4.845361 4.756533 5.640865 23 H 3.741963 4.304021 4.292306 3.736158 5.373622 6 7 8 9 10 6 H 0.000000 7 H 1.746572 0.000000 8 C 2.204046 2.181161 0.000000 9 H 2.343673 2.893026 1.098272 0.000000 10 H 2.901383 2.279615 1.098675 1.747052 0.000000 11 H 4.207757 4.227106 2.218905 2.504446 2.586449 12 H 2.505651 2.585792 3.541324 4.215256 4.219476 13 C 3.324993 4.278455 2.844565 2.809643 3.893006 14 H 3.422337 4.496523 2.778132 2.344682 3.759189 15 C 2.801338 3.896563 3.205193 3.342188 4.282553 16 H 2.333696 3.753172 3.453335 3.442498 4.502579 17 H 4.288410 3.871721 4.007751 4.925120 4.534390 18 H 4.921063 4.548827 3.491127 4.290508 3.860918 19 O 4.637799 5.408433 3.947648 4.029094 4.898142 20 O 4.021150 4.901121 4.375574 4.649809 5.403215 21 C 4.999668 5.828389 4.822180 5.009849 5.823218 22 H 5.649947 6.684024 5.641759 5.662384 6.681754 23 H 5.713363 6.292075 5.371758 5.721114 6.283189 11 12 13 14 15 11 H 0.000000 12 H 4.890565 0.000000 13 C 2.697930 3.753393 0.000000 14 H 2.635356 4.485655 1.081533 0.000000 15 C 3.749083 2.708168 1.383353 2.211002 0.000000 16 H 4.483285 2.634787 2.213381 2.692316 1.081238 17 H 4.268968 2.457697 3.900427 4.835032 3.430797 18 H 2.458723 4.268970 3.427413 4.082927 3.898120 19 O 3.065046 4.546972 1.393424 2.109513 2.259547 20 O 4.534695 3.075706 2.259310 3.256419 1.391717 21 C 4.305526 4.318395 2.245457 3.162172 2.244025 22 H 5.124088 5.134941 2.867811 3.567270 2.864501 23 H 4.640765 4.655272 3.088061 4.045525 3.087521 16 17 18 19 20 16 H 0.000000 17 H 4.077280 0.000000 18 H 4.829989 2.490776 0.000000 19 O 3.258451 4.020129 3.227286 0.000000 20 O 2.109274 3.226119 4.007738 2.288493 0.000000 21 C 3.162938 3.836336 3.828642 1.420478 1.420722 22 H 3.567506 4.893244 4.887156 2.075093 2.075332 23 H 4.045655 3.611925 3.601800 2.062832 2.062131 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.093582 1.806703 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 0.817870 0.711371 1.464307 2 6 0 1.109675 1.367229 0.282863 3 6 0 1.096629 -1.365473 0.290882 4 6 0 0.812225 -0.700036 1.469597 5 6 0 2.083037 0.772567 -0.713230 6 1 0 1.877309 1.159249 -1.720514 7 1 0 3.090213 1.134242 -0.464030 8 6 0 2.081874 -0.785052 -0.702836 9 1 0 1.886778 -1.184367 -1.707169 10 1 0 3.085076 -1.145201 -0.436446 11 1 0 0.955422 -2.444312 0.246639 12 1 0 0.972746 2.446194 0.229826 13 6 0 -0.755223 -0.692996 -0.887120 14 1 0 -0.452159 -1.347781 -1.692802 15 6 0 -0.757268 0.690347 -0.891882 16 1 0 -0.448887 1.344531 -1.695635 17 1 0 0.377698 1.255753 2.295992 18 1 0 0.368168 -1.234987 2.305276 19 8 0 -1.800310 -1.143672 -0.083183 20 8 0 -1.796226 1.144816 -0.085099 21 6 0 -2.587366 0.002075 0.209331 22 1 0 -3.497237 0.003109 -0.416866 23 1 0 -2.851554 0.004218 1.270520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530069 0.9986373 0.9271301 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0879456123 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_endo\aoz15_TS_endo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002477 0.000168 0.001097 Ang= 0.31 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=164757679. 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) = -500.490582946 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065854 0.000018680 0.000112574 2 6 0.000162310 -0.000085681 -0.000112133 3 6 -0.000153365 -0.000062404 0.000133513 4 6 0.000062773 0.000054716 -0.000108179 5 6 -0.000111574 0.000029366 -0.000010734 6 1 -0.000002100 0.000010010 0.000014961 7 1 0.000021202 -0.000010930 0.000007126 8 6 0.000140093 0.000038250 -0.000005275 9 1 0.000008640 0.000001231 -0.000009534 10 1 -0.000008929 0.000000515 -0.000009746 11 1 0.000046659 -0.000009086 -0.000024818 12 1 -0.000068222 -0.000012830 0.000045448 13 6 0.000268646 0.000043427 -0.000352771 14 1 -0.000060896 0.000018492 0.000048694 15 6 -0.000462014 0.000043868 0.000085468 16 1 0.000042447 0.000037620 -0.000072477 17 1 -0.000012986 -0.000004499 0.000001855 18 1 0.000045601 -0.000009098 -0.000022607 19 8 -0.000201646 -0.000101127 0.000117294 20 8 0.000322081 -0.000060404 0.000062083 21 6 0.000059904 0.000040595 0.000107138 22 1 -0.000052365 -0.000010808 -0.000031380 23 1 0.000019596 0.000030098 0.000023500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462014 RMS 0.000108369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317534 RMS 0.000040858 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00029 0.00238 0.00357 0.00462 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02378 0.02529 0.02833 0.03217 0.03514 Eigenvalues --- 0.03610 0.04080 0.04362 0.04648 0.05188 Eigenvalues --- 0.05189 0.05474 0.07200 0.07203 0.07503 Eigenvalues --- 0.07548 0.07943 0.08524 0.09193 0.09447 Eigenvalues --- 0.09540 0.10103 0.10657 0.10964 0.11803 Eigenvalues --- 0.11868 0.12637 0.14565 0.18600 0.18981 Eigenvalues --- 0.23130 0.25513 0.25777 0.25892 0.28656 Eigenvalues --- 0.29185 0.29885 0.30411 0.31511 0.31910 Eigenvalues --- 0.31969 0.32742 0.33962 0.35265 0.35273 Eigenvalues --- 0.35972 0.36064 0.37271 0.38793 0.39085 Eigenvalues --- 0.41532 0.41594 0.43841 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56459 0.55903 -0.17535 0.17381 0.15669 D72 R18 D1 D29 D63 1 -0.15545 -0.12385 0.11856 -0.11671 -0.11272 RFO step: Lambda0=4.224665409D-11 Lambda=-7.89379280D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00244113 RMS(Int)= 0.00000999 Iteration 2 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61241 0.00007 0.00000 0.00109 0.00109 2.61350 R2 2.66721 0.00001 0.00000 0.00007 0.00007 2.66728 R3 2.05434 0.00000 0.00000 -0.00009 -0.00009 2.05425 R4 2.86171 0.00005 0.00000 0.00069 0.00069 2.86240 R5 2.05774 0.00000 0.00000 0.00009 0.00009 2.05783 R6 4.36018 0.00000 0.00000 -0.01568 -0.01568 4.34450 R7 2.61374 -0.00007 0.00000 -0.00111 -0.00111 2.61263 R8 2.86284 -0.00006 0.00000 -0.00077 -0.00076 2.86208 R9 2.05780 0.00000 0.00000 -0.00010 -0.00010 2.05770 R10 4.33785 -0.00005 0.00000 0.01555 0.01555 4.35340 R11 2.05426 0.00000 0.00000 0.00008 0.00008 2.05434 R12 2.07566 -0.00002 0.00000 -0.00001 -0.00001 2.07566 R13 2.07639 -0.00001 0.00000 -0.00020 -0.00020 2.07619 R14 2.94354 0.00003 0.00000 -0.00003 -0.00002 2.94352 R15 2.07543 0.00001 0.00000 -0.00004 -0.00004 2.07539 R16 2.07619 0.00001 0.00000 0.00019 0.00019 2.07639 R17 2.04380 -0.00001 0.00000 -0.00039 -0.00039 2.04341 R18 2.61416 -0.00003 0.00000 0.00004 0.00005 2.61420 R19 2.63319 -0.00006 0.00000 -0.00165 -0.00165 2.63154 R20 2.04324 0.00002 0.00000 0.00039 0.00039 2.04364 R21 2.62996 0.00032 0.00000 0.00281 0.00281 2.63278 R22 2.68431 0.00000 0.00000 0.00059 0.00059 2.68490 R23 2.68477 0.00002 0.00000 -0.00061 -0.00062 2.68416 R24 2.08726 -0.00002 0.00000 -0.00015 -0.00015 2.08711 R25 2.06657 0.00003 0.00000 0.00010 0.00010 2.06667 A1 2.06970 -0.00002 0.00000 -0.00086 -0.00086 2.06884 A2 2.09637 0.00000 0.00000 0.00004 0.00004 2.09641 A3 2.09009 0.00002 0.00000 0.00021 0.00021 2.09030 A4 2.10774 -0.00002 0.00000 -0.00072 -0.00073 2.10701 A5 2.07736 0.00000 0.00000 -0.00076 -0.00077 2.07659 A6 1.69627 -0.00002 0.00000 0.00293 0.00293 1.69920 A7 2.02404 0.00002 0.00000 -0.00101 -0.00101 2.02303 A8 1.64084 -0.00001 0.00000 0.00164 0.00164 1.64248 A9 1.73568 0.00005 0.00000 0.00150 0.00150 1.73718 A10 2.10412 0.00003 0.00000 0.00086 0.00085 2.10497 A11 2.07671 -0.00001 0.00000 0.00076 0.00075 2.07746 A12 1.70168 0.00000 0.00000 -0.00330 -0.00330 1.69838 A13 2.02334 0.00000 0.00000 0.00100 0.00099 2.02433 A14 1.64667 -0.00001 0.00000 -0.00168 -0.00168 1.64499 A15 1.73633 -0.00003 0.00000 -0.00122 -0.00122 1.73511 A16 2.06813 0.00003 0.00000 0.00089 0.00089 2.06902 A17 2.09049 -0.00002 0.00000 -0.00029 -0.00029 2.09020 A18 2.09713 -0.00001 0.00000 -0.00019 -0.00019 2.09694 A19 1.92259 0.00000 0.00000 -0.00050 -0.00050 1.92209 A20 1.88677 0.00000 0.00000 0.00011 0.00011 1.88687 A21 1.96905 -0.00002 0.00000 -0.00013 -0.00012 1.96892 A22 1.83775 0.00000 0.00000 0.00026 0.00026 1.83801 A23 1.93694 0.00000 0.00000 -0.00020 -0.00020 1.93673 A24 1.90533 0.00002 0.00000 0.00050 0.00050 1.90583 A25 1.96924 0.00002 0.00000 0.00018 0.00019 1.96942 A26 1.92305 0.00000 0.00000 0.00046 0.00045 1.92350 A27 1.88515 -0.00001 0.00000 -0.00015 -0.00015 1.88500 A28 1.93650 0.00000 0.00000 0.00014 0.00014 1.93664 A29 1.90576 -0.00001 0.00000 -0.00042 -0.00043 1.90533 A30 1.83874 0.00000 0.00000 -0.00025 -0.00025 1.83848 A31 1.54966 -0.00001 0.00000 -0.00453 -0.00452 1.54515 A32 1.87121 0.00000 0.00000 -0.00409 -0.00409 1.86712 A33 1.78670 -0.00009 0.00000 -0.00299 -0.00299 1.78371 A34 2.21839 0.00003 0.00000 0.00347 0.00343 2.22182 A35 2.03102 0.00001 0.00000 0.00154 0.00151 2.03253 A36 1.90107 0.00001 0.00000 0.00138 0.00137 1.90244 A37 1.86546 0.00002 0.00000 0.00411 0.00411 1.86957 A38 1.54100 0.00004 0.00000 0.00527 0.00529 1.54628 A39 1.78554 0.00002 0.00000 0.00213 0.00213 1.78767 A40 2.22328 -0.00004 0.00000 -0.00318 -0.00322 2.22007 A41 1.90251 -0.00004 0.00000 -0.00150 -0.00151 1.90099 A42 2.03339 0.00004 0.00000 -0.00152 -0.00155 2.03184 A43 1.84783 0.00010 0.00000 -0.00013 -0.00012 1.84770 A44 1.84750 -0.00003 0.00000 0.00075 0.00075 1.84825 A45 1.87293 -0.00003 0.00000 0.00004 0.00003 1.87296 A46 1.91818 -0.00003 0.00000 -0.00052 -0.00052 1.91766 A47 1.91268 0.00002 0.00000 -0.00068 -0.00068 1.91200 A48 1.91822 -0.00001 0.00000 -0.00049 -0.00049 1.91772 A49 1.91139 0.00003 0.00000 0.00126 0.00127 1.91266 A50 1.92958 0.00002 0.00000 0.00038 0.00038 1.92996 D1 -0.57699 -0.00001 0.00000 -0.00427 -0.00426 -0.58125 D2 2.98462 0.00001 0.00000 0.00267 0.00267 2.98729 D3 1.15165 -0.00004 0.00000 -0.00066 -0.00066 1.15098 D4 2.81280 0.00001 0.00000 -0.00152 -0.00152 2.81128 D5 0.09122 0.00003 0.00000 0.00542 0.00542 0.09663 D6 -1.74176 -0.00002 0.00000 0.00208 0.00208 -1.73967 D7 -0.00213 0.00004 0.00000 0.00634 0.00634 0.00421 D8 -2.89470 0.00003 0.00000 0.00455 0.00455 -2.89015 D9 2.89219 0.00002 0.00000 0.00358 0.00358 2.89577 D10 -0.00038 0.00001 0.00000 0.00178 0.00178 0.00141 D11 2.71678 -0.00001 0.00000 0.00002 0.00002 2.71679 D12 -1.56697 -0.00001 0.00000 0.00013 0.00013 -1.56684 D13 0.54169 0.00000 0.00000 0.00075 0.00075 0.54244 D14 -0.83264 -0.00003 0.00000 -0.00666 -0.00666 -0.83930 D15 1.16680 -0.00003 0.00000 -0.00655 -0.00655 1.16025 D16 -3.00773 -0.00002 0.00000 -0.00593 -0.00593 -3.01366 D17 0.95710 0.00002 0.00000 -0.00432 -0.00432 0.95278 D18 2.95654 0.00002 0.00000 -0.00421 -0.00421 2.95233 D19 -1.21799 0.00003 0.00000 -0.00358 -0.00358 -1.22158 D20 -0.99945 0.00000 0.00000 -0.00108 -0.00108 -1.00052 D21 3.03685 0.00002 0.00000 -0.00046 -0.00047 3.03639 D22 0.99877 -0.00003 0.00000 -0.00027 -0.00027 0.99850 D23 1.12487 -0.00003 0.00000 -0.00103 -0.00103 1.12384 D24 -1.12202 0.00000 0.00000 -0.00041 -0.00042 -1.12243 D25 3.12309 -0.00006 0.00000 -0.00022 -0.00022 3.12286 D26 -3.11327 -0.00001 0.00000 -0.00145 -0.00145 -3.11472 D27 0.92303 0.00002 0.00000 -0.00083 -0.00084 0.92219 D28 -1.11505 -0.00004 0.00000 -0.00064 -0.00064 -1.11570 D29 0.58554 -0.00004 0.00000 -0.00468 -0.00469 0.58085 D30 -2.80605 -0.00003 0.00000 -0.00290 -0.00290 -2.80895 D31 -2.98939 0.00000 0.00000 0.00238 0.00238 -2.98701 D32 -0.09779 0.00001 0.00000 0.00416 0.00416 -0.09363 D33 -1.15254 -0.00003 0.00000 -0.00085 -0.00085 -1.15339 D34 1.73906 -0.00003 0.00000 0.00093 0.00093 1.73999 D35 -0.55984 0.00003 0.00000 0.00114 0.00114 -0.55870 D36 -2.73486 0.00001 0.00000 0.00047 0.00047 -2.73438 D37 1.54837 0.00002 0.00000 0.00062 0.00062 1.54899 D38 3.00247 -0.00001 0.00000 -0.00567 -0.00567 2.99680 D39 0.82745 -0.00002 0.00000 -0.00633 -0.00633 0.82112 D40 -1.17251 -0.00002 0.00000 -0.00619 -0.00619 -1.17870 D41 1.20913 0.00002 0.00000 -0.00362 -0.00361 1.20551 D42 -0.96589 0.00001 0.00000 -0.00428 -0.00428 -0.97017 D43 -2.96585 0.00001 0.00000 -0.00414 -0.00414 -2.96998 D44 -3.04387 0.00002 0.00000 0.00014 0.00015 -3.04372 D45 0.99320 0.00000 0.00000 -0.00094 -0.00094 0.99226 D46 -1.00611 0.00003 0.00000 0.00040 0.00040 -1.00571 D47 1.11667 0.00000 0.00000 0.00015 0.00016 1.11682 D48 -1.12945 -0.00003 0.00000 -0.00093 -0.00093 -1.13038 D49 -3.12876 0.00000 0.00000 0.00041 0.00041 -3.12835 D50 -0.92908 0.00000 0.00000 -0.00028 -0.00027 -0.92936 D51 3.10799 -0.00002 0.00000 -0.00136 -0.00136 3.10663 D52 1.10867 0.00001 0.00000 -0.00002 -0.00002 1.10865 D53 0.01075 -0.00002 0.00000 0.00056 0.00056 0.01131 D54 2.17839 -0.00001 0.00000 0.00141 0.00141 2.17980 D55 -2.08566 -0.00001 0.00000 0.00093 0.00093 -2.08473 D56 -2.15648 -0.00001 0.00000 0.00147 0.00147 -2.15501 D57 0.01117 0.00000 0.00000 0.00231 0.00231 0.01348 D58 2.03029 0.00000 0.00000 0.00183 0.00183 2.03213 D59 2.10879 -0.00002 0.00000 0.00097 0.00097 2.10975 D60 -2.00676 -0.00001 0.00000 0.00181 0.00181 -2.00495 D61 0.01237 -0.00001 0.00000 0.00133 0.00133 0.01370 D62 0.00362 0.00002 0.00000 0.00121 0.00121 0.00483 D63 1.76835 0.00007 0.00000 0.01026 0.01024 1.77860 D64 -1.91417 0.00000 0.00000 -0.00252 -0.00252 -1.91669 D65 -1.77526 0.00002 0.00000 0.00906 0.00907 -1.76619 D66 -0.01053 0.00007 0.00000 0.01811 0.01811 0.00758 D67 2.59013 0.00001 0.00000 0.00533 0.00535 2.59548 D68 1.92484 -0.00008 0.00000 -0.00356 -0.00356 1.92128 D69 -2.59361 -0.00003 0.00000 0.00549 0.00547 -2.58814 D70 0.00705 -0.00010 0.00000 -0.00729 -0.00729 -0.00024 D71 2.15606 0.00003 0.00000 -0.00061 -0.00061 2.15545 D72 -2.47165 -0.00002 0.00000 -0.00694 -0.00693 -2.47858 D73 0.17871 0.00007 0.00000 0.00486 0.00486 0.18357 D74 -2.16068 0.00007 0.00000 0.00147 0.00148 -2.15920 D75 -0.18979 0.00009 0.00000 0.00652 0.00651 -0.18328 D76 2.47695 0.00000 0.00000 -0.00528 -0.00528 2.47167 D77 -0.29458 -0.00003 0.00000 -0.00080 -0.00080 -0.29538 D78 1.79075 -0.00008 0.00000 -0.00167 -0.00167 1.78908 D79 -2.36866 -0.00006 0.00000 -0.00196 -0.00196 -2.37062 D80 0.29879 -0.00006 0.00000 -0.00347 -0.00347 0.29532 D81 -1.78651 0.00001 0.00000 -0.00259 -0.00259 -1.78910 D82 2.37370 -0.00003 0.00000 -0.00356 -0.00356 2.37014 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.008326 0.001800 NO RMS Displacement 0.002440 0.001200 NO Predicted change in Energy=-3.954784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786264 -0.704613 1.529846 2 6 0 -1.108237 -1.365793 0.358575 3 6 0 -1.106888 1.367013 0.357559 4 6 0 -0.783092 0.706847 1.528359 5 6 0 -2.113010 -0.778150 -0.610686 6 1 0 -1.934063 -1.166620 -1.622383 7 1 0 -3.110779 -1.143866 -0.331784 8 6 0 -2.118284 0.779472 -0.604586 9 1 0 -1.955643 1.176870 -1.615415 10 1 0 -3.114830 1.135707 -0.309115 11 1 0 -0.967144 2.445521 0.303074 12 1 0 -0.973095 -2.445138 0.307735 13 6 0 0.716565 0.687981 -0.875754 14 1 0 0.385165 1.339471 -1.672624 15 6 0 0.716305 -0.695379 -0.869043 16 1 0 0.390214 -1.353026 -1.663202 17 1 0 -0.321085 -1.244466 2.350741 18 1 0 -0.314287 1.246256 2.347546 19 8 0 1.781131 1.144947 -0.103043 20 8 0 1.781915 -1.143529 -0.091446 21 6 0 2.578361 0.002114 0.174448 22 1 0 3.470007 -0.000905 -0.477295 23 1 0 2.872207 0.007911 1.227850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383005 0.000000 3 C 2.401810 2.732807 0.000000 4 C 1.411464 2.402073 1.382547 0.000000 5 C 2.519433 1.514714 2.559591 2.923938 0.000000 6 H 3.386362 2.155424 3.320194 3.842107 1.098390 7 H 3.010312 2.129793 3.285618 3.507620 1.098671 8 C 2.921059 2.559304 1.514546 2.517432 1.557643 9 H 3.847088 3.328644 2.156192 3.388083 2.203712 10 H 3.491529 3.275627 2.128330 2.999539 2.181155 11 H 3.385414 3.814329 1.088888 2.134991 3.541190 12 H 2.134921 1.088959 3.814824 3.385415 2.218502 13 C 3.159861 3.011886 2.303720 2.833564 3.197857 14 H 3.975719 3.697902 2.519648 3.465737 3.442805 15 C 2.830630 2.299012 3.013644 3.156259 2.842292 16 H 3.464116 2.516566 3.704512 3.975650 2.775681 17 H 1.087061 2.145473 3.377882 2.167345 3.492634 18 H 2.167322 3.377746 2.145425 1.087110 4.010581 19 O 3.560718 3.855562 2.932938 3.070610 4.372681 20 O 3.068677 2.933411 3.853520 3.553438 3.946334 21 C 3.695574 3.936506 3.934151 3.691760 4.820188 22 H 4.758115 4.849940 4.849345 4.755251 5.638437 23 H 3.739425 4.299609 4.293922 3.733635 5.371265 6 7 8 9 10 6 H 0.000000 7 H 1.746661 0.000000 8 C 2.203888 2.181444 0.000000 9 H 2.343599 2.892726 1.098249 0.000000 10 H 2.901653 2.279690 1.098777 1.746948 0.000000 11 H 4.205934 4.228702 2.219164 2.503439 2.589005 12 H 2.506677 2.583019 3.541454 4.216971 4.217818 13 C 3.320064 4.277864 2.849257 2.815458 3.898862 14 H 3.414943 4.492932 2.778769 2.347145 3.761733 15 C 2.795361 3.890547 3.206247 3.346893 4.282989 16 H 2.332098 3.751450 3.458436 3.450464 4.506959 17 H 4.288761 3.871492 4.007519 4.925955 4.532667 18 H 4.919957 4.551028 3.491042 4.289979 3.861750 19 O 4.631890 5.405717 3.948487 4.031348 4.900305 20 O 4.019054 4.898593 4.378675 4.655757 5.405591 21 C 4.995650 5.825449 4.823863 5.014065 5.825057 22 H 5.645714 6.680888 5.643951 5.667463 6.684328 23 H 5.709955 6.289290 5.371976 5.723526 6.283215 11 12 13 14 15 11 H 0.000000 12 H 4.890665 0.000000 13 C 2.704341 3.751270 0.000000 14 H 2.637322 4.482182 1.081327 0.000000 15 C 3.751415 2.701950 1.383377 2.212694 0.000000 16 H 4.487497 2.633613 2.211852 2.692519 1.081445 17 H 4.269231 2.457763 3.901453 4.833527 3.427051 18 H 2.458520 4.268635 3.429867 4.081628 3.895961 19 O 3.067481 4.543480 1.392553 2.109537 2.259958 20 O 4.538089 3.073046 2.259323 3.258271 1.393205 21 C 4.307828 4.315049 2.244910 3.163907 2.245578 22 H 5.126625 5.131442 2.866143 3.569548 2.866816 23 H 4.640880 4.653000 3.087788 4.046131 3.088606 16 17 18 19 20 16 H 0.000000 17 H 4.077925 0.000000 18 H 4.831013 2.490733 0.000000 19 O 3.257087 4.018664 3.225899 0.000000 20 O 2.109772 3.224449 4.006721 2.288506 0.000000 21 C 3.162491 3.833666 3.825918 1.420790 1.420396 22 H 3.566473 4.890460 4.884261 2.074932 2.074638 23 H 4.046062 3.609217 3.597354 2.062661 2.062787 21 22 23 21 C 0.000000 22 H 1.104450 0.000000 23 H 1.093633 1.806920 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 0.815523 0.707344 1.466391 2 6 0 1.103484 1.366485 0.285157 3 6 0 1.102395 -1.366319 0.288972 4 6 0 0.812459 -0.704116 1.467471 5 6 0 2.079923 0.777196 -0.711671 6 1 0 1.871808 1.163879 -1.718461 7 1 0 3.085288 1.143456 -0.462327 8 6 0 2.085535 -0.780413 -0.702994 9 1 0 1.893827 -1.179594 -1.708009 10 1 0 3.090232 -1.136074 -0.435787 11 1 0 0.961250 -2.444929 0.240435 12 1 0 0.966817 2.445731 0.236347 13 6 0 -0.755969 -0.689553 -0.892383 14 1 0 -0.447639 -1.342423 -1.697343 15 6 0 -0.755662 0.693817 -0.888108 16 1 0 -0.452699 1.350086 -1.692501 17 1 0 0.374175 1.248613 2.299423 18 1 0 0.367550 -1.242111 2.300793 19 8 0 -1.797740 -1.145220 -0.088465 20 8 0 -1.798430 1.143273 -0.080863 21 6 0 -2.586748 -0.001946 0.209917 22 1 0 -3.496835 -0.000119 -0.415822 23 1 0 -2.850065 -0.005909 1.271370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529086 0.9988343 0.9273087 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0979443689 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_endo\aoz15_TS_endo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001568 0.000127 -0.000792 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490584134 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007385 -0.000032484 -0.000123802 2 6 -0.000039258 0.000017666 0.000115860 3 6 0.000033529 0.000016774 -0.000086288 4 6 0.000031635 -0.000027419 0.000095242 5 6 0.000053236 0.000001721 -0.000009110 6 1 -0.000031512 -0.000003751 -0.000001136 7 1 -0.000003259 0.000005428 0.000032445 8 6 -0.000054391 0.000010842 0.000009507 9 1 0.000035219 -0.000002589 -0.000004282 10 1 0.000002473 0.000008849 -0.000039634 11 1 -0.000038106 0.000011190 0.000025764 12 1 0.000038394 0.000009012 -0.000015000 13 6 -0.000158423 -0.000024437 0.000083979 14 1 0.000046129 -0.000020567 -0.000034134 15 6 0.000356044 0.000032841 -0.000049412 16 1 -0.000048376 -0.000007942 0.000032259 17 1 -0.000003629 -0.000005326 0.000007888 18 1 0.000000182 -0.000006675 -0.000006107 19 8 0.000024551 -0.000045161 0.000037772 20 8 -0.000261811 -0.000014980 0.000022952 21 6 -0.000013256 0.000080129 -0.000102347 22 1 0.000040318 0.000025522 0.000015591 23 1 -0.000002306 -0.000028645 -0.000008006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356044 RMS 0.000069234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184857 RMS 0.000024735 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00040 0.00326 0.00383 0.00531 Eigenvalues --- 0.01347 0.01443 0.01498 0.01602 0.02303 Eigenvalues --- 0.02390 0.02529 0.02833 0.03216 0.03542 Eigenvalues --- 0.03627 0.04080 0.04362 0.04650 0.05188 Eigenvalues --- 0.05189 0.05474 0.07199 0.07201 0.07504 Eigenvalues --- 0.07546 0.07947 0.08524 0.09195 0.09473 Eigenvalues --- 0.09546 0.10133 0.10658 0.10971 0.11803 Eigenvalues --- 0.11868 0.12647 0.14570 0.18600 0.18983 Eigenvalues --- 0.23135 0.25514 0.25813 0.25893 0.28657 Eigenvalues --- 0.29239 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31975 0.32748 0.33970 0.35265 0.35273 Eigenvalues --- 0.35974 0.36065 0.37321 0.38793 0.39095 Eigenvalues --- 0.41580 0.41597 0.43841 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56176 0.56166 0.17527 -0.17386 -0.15680 D76 R18 D1 D29 D13 1 0.15589 -0.12382 0.11782 -0.11748 -0.11305 RFO step: Lambda0=1.002453204D-08 Lambda=-4.33485564D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00563130 RMS(Int)= 0.00001925 Iteration 2 RMS(Cart)= 0.00002431 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 -0.00009 0.00000 -0.00039 -0.00039 2.61311 R2 2.66728 0.00000 0.00000 -0.00001 -0.00001 2.66727 R3 2.05425 0.00001 0.00000 0.00005 0.00005 2.05430 R4 2.86240 0.00000 0.00000 -0.00012 -0.00012 2.86228 R5 2.05783 0.00000 0.00000 -0.00007 -0.00007 2.05776 R6 4.34450 0.00001 0.00000 0.00425 0.00425 4.34875 R7 2.61263 0.00007 0.00000 0.00040 0.00040 2.61304 R8 2.86208 0.00000 0.00000 0.00014 0.00014 2.86222 R9 2.05770 0.00000 0.00000 0.00007 0.00007 2.05777 R10 4.35340 -0.00002 0.00000 -0.00394 -0.00394 4.34946 R11 2.05434 -0.00001 0.00000 -0.00004 -0.00004 2.05430 R12 2.07566 0.00000 0.00000 -0.00014 -0.00014 2.07552 R13 2.07619 0.00001 0.00000 0.00009 0.00009 2.07628 R14 2.94352 0.00000 0.00000 -0.00001 -0.00001 2.94351 R15 2.07539 0.00001 0.00000 0.00015 0.00015 2.07554 R16 2.07639 -0.00001 0.00000 -0.00009 -0.00009 2.07629 R17 2.04341 0.00000 0.00000 0.00012 0.00012 2.04354 R18 2.61420 -0.00004 0.00000 0.00000 0.00000 2.61420 R19 2.63154 -0.00001 0.00000 0.00015 0.00014 2.63169 R20 2.04364 0.00000 0.00000 -0.00013 -0.00013 2.04350 R21 2.63278 -0.00018 0.00000 -0.00056 -0.00057 2.63221 R22 2.68490 -0.00006 0.00000 0.00007 0.00007 2.68497 R23 2.68416 0.00005 0.00000 -0.00007 -0.00007 2.68409 R24 2.08711 0.00002 0.00000 0.00002 0.00002 2.08713 R25 2.06667 -0.00001 0.00000 -0.00003 -0.00003 2.06664 A1 2.06884 0.00003 0.00000 0.00006 0.00005 2.06889 A2 2.09641 -0.00001 0.00000 0.00034 0.00035 2.09675 A3 2.09030 -0.00001 0.00000 0.00000 0.00001 2.09031 A4 2.10701 0.00001 0.00000 -0.00117 -0.00118 2.10583 A5 2.07659 -0.00001 0.00000 0.00054 0.00054 2.07713 A6 1.69920 0.00000 0.00000 -0.00010 -0.00010 1.69911 A7 2.02303 0.00000 0.00000 0.00072 0.00073 2.02376 A8 1.64248 0.00000 0.00000 0.00129 0.00129 1.64376 A9 1.73718 -0.00001 0.00000 -0.00144 -0.00144 1.73574 A10 2.10497 0.00000 0.00000 0.00113 0.00113 2.10610 A11 2.07746 0.00000 0.00000 -0.00049 -0.00049 2.07697 A12 1.69838 -0.00002 0.00000 0.00030 0.00030 1.69868 A13 2.02433 -0.00001 0.00000 -0.00075 -0.00074 2.02360 A14 1.64499 0.00001 0.00000 -0.00132 -0.00133 1.64367 A15 1.73511 0.00002 0.00000 0.00130 0.00130 1.73641 A16 2.06902 -0.00003 0.00000 -0.00004 -0.00005 2.06897 A17 2.09020 0.00001 0.00000 0.00002 0.00002 2.09021 A18 2.09694 0.00002 0.00000 -0.00028 -0.00028 2.09666 A19 1.92209 0.00000 0.00000 0.00070 0.00070 1.92279 A20 1.88687 -0.00001 0.00000 -0.00095 -0.00095 1.88593 A21 1.96892 0.00002 0.00000 0.00029 0.00026 1.96919 A22 1.83801 0.00000 0.00000 0.00027 0.00026 1.83827 A23 1.93673 -0.00001 0.00000 -0.00007 -0.00007 1.93667 A24 1.90583 0.00000 0.00000 -0.00027 -0.00026 1.90557 A25 1.96942 -0.00003 0.00000 -0.00021 -0.00023 1.96919 A26 1.92350 0.00000 0.00000 -0.00070 -0.00069 1.92281 A27 1.88500 0.00001 0.00000 0.00092 0.00093 1.88592 A28 1.93664 0.00001 0.00000 0.00008 0.00008 1.93672 A29 1.90533 0.00001 0.00000 0.00020 0.00021 1.90554 A30 1.83848 -0.00001 0.00000 -0.00026 -0.00026 1.83822 A31 1.54515 0.00001 0.00000 0.00030 0.00030 1.54545 A32 1.86712 0.00002 0.00000 0.00104 0.00103 1.86815 A33 1.78371 -0.00001 0.00000 0.00249 0.00249 1.78621 A34 2.22182 -0.00001 0.00000 -0.00103 -0.00104 2.22079 A35 2.03253 0.00001 0.00000 -0.00034 -0.00034 2.03219 A36 1.90244 -0.00001 0.00000 -0.00056 -0.00056 1.90188 A37 1.86957 -0.00001 0.00000 -0.00103 -0.00104 1.86852 A38 1.54628 0.00000 0.00000 -0.00067 -0.00067 1.54562 A39 1.78767 -0.00006 0.00000 -0.00196 -0.00196 1.78571 A40 2.22007 0.00000 0.00000 0.00098 0.00097 2.22104 A41 1.90099 0.00004 0.00000 0.00065 0.00066 1.90165 A42 2.03184 -0.00001 0.00000 0.00027 0.00027 2.03211 A43 1.84770 -0.00003 0.00000 0.00008 0.00007 1.84777 A44 1.84825 -0.00002 0.00000 -0.00021 -0.00021 1.84804 A45 1.87296 0.00000 0.00000 0.00006 0.00006 1.87302 A46 1.91766 0.00001 0.00000 0.00018 0.00018 1.91784 A47 1.91200 0.00000 0.00000 -0.00003 -0.00004 1.91197 A48 1.91772 0.00004 0.00000 0.00002 0.00002 1.91775 A49 1.91266 -0.00003 0.00000 -0.00012 -0.00012 1.91254 A50 1.92996 -0.00002 0.00000 -0.00011 -0.00011 1.92985 D1 -0.58125 0.00001 0.00000 0.00022 0.00023 -0.58102 D2 2.98729 -0.00001 0.00000 -0.00018 -0.00018 2.98711 D3 1.15098 0.00001 0.00000 0.00143 0.00142 1.15241 D4 2.81128 0.00000 0.00000 -0.00158 -0.00158 2.80970 D5 0.09663 -0.00001 0.00000 -0.00199 -0.00199 0.09465 D6 -1.73967 0.00000 0.00000 -0.00038 -0.00039 -1.74006 D7 0.00421 0.00000 0.00000 -0.00492 -0.00492 -0.00071 D8 -2.89015 0.00000 0.00000 -0.00350 -0.00350 -2.89365 D9 2.89577 0.00000 0.00000 -0.00307 -0.00307 2.89269 D10 0.00141 0.00000 0.00000 -0.00165 -0.00165 -0.00024 D11 2.71679 0.00000 0.00000 0.00999 0.00999 2.72678 D12 -1.56684 0.00000 0.00000 0.01015 0.01015 -1.55669 D13 0.54244 0.00000 0.00000 0.00934 0.00934 0.55178 D14 -0.83930 0.00002 0.00000 0.01036 0.01036 -0.82894 D15 1.16025 0.00002 0.00000 0.01052 0.01052 1.17077 D16 -3.01366 0.00001 0.00000 0.00971 0.00971 -3.00395 D17 0.95278 0.00001 0.00000 0.00953 0.00953 0.96231 D18 2.95233 0.00000 0.00000 0.00969 0.00969 2.96202 D19 -1.22158 0.00000 0.00000 0.00888 0.00888 -1.21269 D20 -1.00052 -0.00001 0.00000 0.00565 0.00564 -0.99488 D21 3.03639 -0.00001 0.00000 0.00508 0.00508 3.04147 D22 0.99850 0.00001 0.00000 0.00512 0.00512 1.00362 D23 1.12384 -0.00001 0.00000 0.00469 0.00467 1.12851 D24 -1.12243 0.00000 0.00000 0.00412 0.00411 -1.11832 D25 3.12286 0.00001 0.00000 0.00416 0.00415 3.12701 D26 -3.11472 0.00000 0.00000 0.00547 0.00547 -3.10925 D27 0.92219 0.00000 0.00000 0.00491 0.00491 0.92710 D28 -1.11570 0.00002 0.00000 0.00495 0.00494 -1.11075 D29 0.58085 0.00000 0.00000 0.00040 0.00039 0.58125 D30 -2.80895 0.00000 0.00000 -0.00099 -0.00100 -2.80995 D31 -2.98701 -0.00001 0.00000 -0.00005 -0.00006 -2.98706 D32 -0.09363 -0.00001 0.00000 -0.00145 -0.00145 -0.09508 D33 -1.15339 0.00000 0.00000 0.00152 0.00152 -1.15187 D34 1.73999 0.00000 0.00000 0.00013 0.00013 1.74012 D35 -0.55870 0.00001 0.00000 0.00919 0.00919 -0.54951 D36 -2.73438 0.00001 0.00000 0.00978 0.00978 -2.72460 D37 1.54899 0.00001 0.00000 0.00994 0.00994 1.55893 D38 2.99680 0.00002 0.00000 0.00959 0.00959 3.00639 D39 0.82112 0.00002 0.00000 0.01018 0.01018 0.83130 D40 -1.17870 0.00002 0.00000 0.01034 0.01034 -1.16836 D41 1.20551 -0.00001 0.00000 0.00894 0.00894 1.21445 D42 -0.97017 0.00000 0.00000 0.00953 0.00953 -0.96064 D43 -2.96998 0.00000 0.00000 0.00969 0.00969 -2.96029 D44 -3.04372 -0.00001 0.00000 0.00478 0.00478 -3.03894 D45 0.99226 -0.00001 0.00000 0.00555 0.00555 0.99782 D46 -1.00571 0.00001 0.00000 0.00470 0.00470 -1.00101 D47 1.11682 -0.00001 0.00000 0.00384 0.00384 1.12067 D48 -1.13038 -0.00001 0.00000 0.00460 0.00462 -1.12576 D49 -3.12835 0.00000 0.00000 0.00375 0.00376 -3.12459 D50 -0.92936 0.00000 0.00000 0.00468 0.00468 -0.92468 D51 3.10663 0.00000 0.00000 0.00545 0.00545 3.11208 D52 1.10865 0.00001 0.00000 0.00460 0.00460 1.11325 D53 0.01131 0.00000 0.00000 -0.01293 -0.01293 -0.00162 D54 2.17980 -0.00001 0.00000 -0.01395 -0.01395 2.16585 D55 -2.08473 -0.00001 0.00000 -0.01409 -0.01409 -2.09883 D56 -2.15501 -0.00001 0.00000 -0.01401 -0.01401 -2.16902 D57 0.01348 -0.00002 0.00000 -0.01502 -0.01502 -0.00155 D58 2.03213 -0.00002 0.00000 -0.01517 -0.01517 2.01696 D59 2.10975 -0.00001 0.00000 -0.01413 -0.01413 2.09562 D60 -2.00495 -0.00002 0.00000 -0.01515 -0.01515 -2.02010 D61 0.01370 -0.00001 0.00000 -0.01530 -0.01530 -0.00159 D62 0.00483 0.00000 0.00000 -0.00648 -0.00648 -0.00166 D63 1.77860 -0.00002 0.00000 -0.00779 -0.00780 1.77080 D64 -1.91669 0.00005 0.00000 -0.00403 -0.00403 -1.92072 D65 -1.76619 -0.00004 0.00000 -0.00728 -0.00727 -1.77346 D66 0.00758 -0.00005 0.00000 -0.00859 -0.00859 -0.00101 D67 2.59548 0.00001 0.00000 -0.00482 -0.00482 2.59066 D68 1.92128 -0.00001 0.00000 -0.00338 -0.00338 1.91790 D69 -2.58814 -0.00003 0.00000 -0.00469 -0.00469 -2.59283 D70 -0.00024 0.00004 0.00000 -0.00093 -0.00093 -0.00116 D71 2.15545 0.00001 0.00000 0.00280 0.00280 2.15825 D72 -2.47858 0.00002 0.00000 0.00434 0.00434 -2.47424 D73 0.18357 0.00000 0.00000 0.00069 0.00069 0.18426 D74 -2.15920 -0.00002 0.00000 0.00261 0.00261 -2.15659 D75 -0.18328 -0.00005 0.00000 0.00078 0.00078 -0.18250 D76 2.47167 0.00001 0.00000 0.00432 0.00432 2.47598 D77 -0.29538 -0.00002 0.00000 -0.00024 -0.00024 -0.29563 D78 1.78908 0.00004 0.00000 -0.00007 -0.00007 1.78901 D79 -2.37062 0.00002 0.00000 -0.00011 -0.00011 -2.37073 D80 0.29532 0.00005 0.00000 -0.00038 -0.00037 0.29495 D81 -1.78910 0.00001 0.00000 -0.00065 -0.00065 -1.78974 D82 2.37014 0.00003 0.00000 -0.00045 -0.00045 2.36969 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.025942 0.001800 NO RMS Displacement 0.005631 0.001200 NO Predicted change in Energy=-2.172243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784228 -0.704526 1.529730 2 6 0 -1.106681 -1.366281 0.359158 3 6 0 -1.108522 1.366523 0.357140 4 6 0 -0.785623 0.706931 1.528762 5 6 0 -2.115531 -0.780072 -0.606631 6 1 0 -1.945400 -1.174338 -1.617527 7 1 0 -3.112480 -1.140772 -0.318233 8 6 0 -2.115678 0.777565 -0.608698 9 1 0 -1.944059 1.169237 -1.620364 10 1 0 -3.113170 1.138812 -0.322843 11 1 0 -0.972006 2.445544 0.303881 12 1 0 -0.968195 -2.445102 0.307052 13 6 0 0.716728 0.691995 -0.872084 14 1 0 0.388345 1.346710 -1.667650 15 6 0 0.716372 -0.691380 -0.872422 16 1 0 0.386920 -1.345741 -1.667812 17 1 0 -0.316938 -1.243192 2.350240 18 1 0 -0.319571 1.247558 2.348687 19 8 0 1.781436 1.144232 -0.096652 20 8 0 1.782046 -1.144328 -0.098235 21 6 0 2.578601 -0.000312 0.174072 22 1 0 3.470269 0.000238 -0.477662 23 1 0 2.872534 -0.000673 1.227449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382799 0.000000 3 C 2.401952 2.732804 0.000000 4 C 1.411458 2.401928 1.382759 0.000000 5 C 2.518355 1.514651 2.559451 2.922282 0.000000 6 H 3.387370 2.155824 3.325003 3.844917 1.098317 7 H 3.004336 2.129071 3.280016 3.498522 1.098720 8 C 2.922709 2.559472 1.514621 2.518486 1.557639 9 H 3.844384 3.323937 2.155822 3.387137 2.203829 10 H 3.500556 3.281252 2.129048 3.005401 2.181270 11 H 3.385396 3.814603 1.088926 2.134911 3.541367 12 H 2.135039 1.088921 3.814536 3.385443 2.218901 13 C 3.157823 3.012852 2.301633 2.832197 3.202989 14 H 3.975642 3.701806 2.518089 3.464760 3.452297 15 C 2.832367 2.301261 3.012810 3.158630 2.845731 16 H 3.465115 2.517911 3.700426 3.975727 2.776392 17 H 1.087087 2.145519 3.377819 2.167365 3.491776 18 H 2.167309 3.377857 2.145427 1.087088 4.008823 19 O 3.556073 3.853784 2.933802 3.069689 4.376000 20 O 3.070742 2.933123 3.855790 3.559101 3.947436 21 C 3.693554 3.934644 3.936575 3.695047 4.822074 22 H 4.756791 4.849342 4.850665 4.757916 5.641514 23 H 3.736132 4.295691 4.298309 3.738128 5.371415 6 7 8 9 10 6 H 0.000000 7 H 1.746817 0.000000 8 C 2.203782 2.181285 0.000000 9 H 2.343576 2.897740 1.098330 0.000000 10 H 2.896645 2.279589 1.098728 1.746799 0.000000 11 H 4.212226 4.222595 2.218769 2.505307 2.585519 12 H 2.504751 2.586546 3.541314 4.210783 4.223995 13 C 3.335537 4.281194 2.845912 2.804901 3.894795 14 H 3.435776 4.501585 2.777667 2.339624 3.756638 15 C 2.805969 3.894765 3.201228 3.331547 4.279840 16 H 2.339151 3.756219 3.448645 3.429407 4.498064 17 H 4.289499 3.866043 4.009270 4.922706 4.542932 18 H 4.923388 4.540586 3.491851 4.289343 3.866923 19 O 4.645227 5.405622 3.947674 4.025125 4.899832 20 O 4.025295 4.899469 4.375671 4.642555 5.406137 21 C 5.005472 5.825068 4.822248 5.004228 5.825872 22 H 5.657596 6.682807 5.641296 5.655729 6.682963 23 H 5.716981 6.285646 5.372090 5.716493 6.287327 11 12 13 14 15 11 H 0.000000 12 H 4.890648 0.000000 13 C 2.703636 3.751094 0.000000 14 H 2.635323 4.485252 1.081393 0.000000 15 C 3.751613 2.702678 1.383375 2.212193 0.000000 16 H 4.484205 2.635340 2.212313 2.692451 1.081376 17 H 4.268896 2.458321 3.898306 4.832023 3.428961 18 H 2.458063 4.269043 3.428692 4.079453 3.899769 19 O 3.071691 4.539467 1.392629 2.109439 2.259568 20 O 4.542431 3.069217 2.259608 3.257412 1.392905 21 C 4.313452 4.309807 2.245062 3.162851 2.245132 22 H 5.130706 5.127907 2.866372 3.567536 2.866726 23 H 4.649456 4.644735 3.087933 4.045767 3.087971 16 17 18 19 20 16 H 0.000000 17 H 4.080524 0.000000 18 H 4.832866 2.490752 0.000000 19 O 3.257788 4.011265 3.225615 0.000000 20 O 2.109624 3.226536 4.015637 2.288561 0.000000 21 C 3.163255 3.829438 3.832170 1.420826 1.420360 22 H 3.568635 4.887339 4.889473 2.075102 2.074631 23 H 4.045989 3.602394 3.606215 2.062655 2.062656 21 22 23 21 C 0.000000 22 H 1.104460 0.000000 23 H 1.093618 1.806847 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 0.813764 0.703629 1.467923 2 6 0 1.102094 1.366156 0.288916 3 6 0 1.104021 -1.366645 0.285091 4 6 0 0.815206 -0.707826 1.466009 5 6 0 2.082538 0.780639 -0.706105 6 1 0 1.883136 1.175538 -1.711388 7 1 0 3.087413 1.141225 -0.446513 8 6 0 2.082708 -0.776997 -0.709175 9 1 0 1.881838 -1.168034 -1.715689 10 1 0 3.088091 -1.138355 -0.452605 11 1 0 0.966076 -2.445641 0.235122 12 1 0 0.962097 2.445001 0.241540 13 6 0 -0.756150 -0.691463 -0.890241 14 1 0 -0.450946 -1.345644 -1.695416 15 6 0 -0.755879 0.691913 -0.889701 16 1 0 -0.449671 1.346807 -1.693893 17 1 0 0.370442 1.241737 2.301987 18 1 0 0.373161 -1.249011 2.298760 19 8 0 -1.797895 -1.144272 -0.084543 20 8 0 -1.798672 1.144289 -0.084640 21 6 0 -2.586933 0.000042 0.209924 22 1 0 -3.497130 -0.000156 -0.415674 23 1 0 -2.850189 -0.000293 1.271383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528713 0.9987156 0.9272056 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0852755794 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_endo\aoz15_TS_endo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000818 -0.000062 -0.000044 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586016 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017940 -0.000021030 -0.000031103 2 6 0.000017988 0.000016585 0.000013765 3 6 -0.000015938 0.000014916 0.000022561 4 6 0.000030391 -0.000000040 0.000005787 5 6 0.000012178 -0.000015849 -0.000001218 6 1 -0.000000441 0.000002586 -0.000001034 7 1 0.000000740 -0.000007029 0.000000192 8 6 -0.000000620 0.000006870 -0.000003001 9 1 0.000005679 0.000002492 -0.000000135 10 1 0.000003253 0.000003078 -0.000007990 11 1 0.000003979 0.000001853 0.000001630 12 1 -0.000011243 -0.000000895 0.000016024 13 6 -0.000041338 -0.000032735 -0.000089551 14 1 -0.000030954 -0.000003605 0.000006661 15 6 0.000112598 0.000034361 0.000009261 16 1 0.000019756 0.000013223 -0.000015751 17 1 0.000005368 0.000002485 -0.000002658 18 1 0.000006756 -0.000000249 -0.000005309 19 8 0.000036360 -0.000105913 0.000069963 20 8 -0.000190077 -0.000064032 0.000045969 21 6 0.000025517 0.000146132 -0.000039538 22 1 0.000022015 0.000021506 0.000001891 23 1 0.000005973 -0.000014709 0.000003583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190077 RMS 0.000041136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098347 RMS 0.000017567 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00058 0.00313 0.00340 0.00537 Eigenvalues --- 0.01346 0.01443 0.01498 0.01602 0.02303 Eigenvalues --- 0.02401 0.02532 0.02833 0.03215 0.03539 Eigenvalues --- 0.03626 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05189 0.05475 0.07191 0.07200 0.07505 Eigenvalues --- 0.07542 0.07950 0.08524 0.09194 0.09485 Eigenvalues --- 0.09555 0.10150 0.10658 0.10972 0.11803 Eigenvalues --- 0.11868 0.12653 0.14570 0.18601 0.18983 Eigenvalues --- 0.23135 0.25514 0.25826 0.25893 0.28657 Eigenvalues --- 0.29245 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31979 0.32750 0.33972 0.35266 0.35273 Eigenvalues --- 0.35974 0.36065 0.37332 0.38793 0.39097 Eigenvalues --- 0.41580 0.41599 0.43841 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56263 0.56078 0.17484 -0.17418 -0.15720 D76 R18 D29 D1 D35 1 0.15655 -0.12381 -0.11780 0.11740 0.11195 RFO step: Lambda0=8.919021802D-09 Lambda=-9.55345501D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102028 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61311 -0.00003 0.00000 0.00000 0.00000 2.61311 R2 2.66727 0.00000 0.00000 -0.00002 -0.00002 2.66725 R3 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05428 R4 2.86228 -0.00001 0.00000 -0.00003 -0.00003 2.86225 R5 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R6 4.34875 0.00000 0.00000 -0.00156 -0.00156 4.34720 R7 2.61304 0.00000 0.00000 -0.00004 -0.00004 2.61300 R8 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34946 -0.00002 0.00000 0.00061 0.00061 4.35006 R11 2.05430 0.00000 0.00000 0.00000 0.00000 2.05429 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R14 2.94351 0.00002 0.00000 0.00004 0.00004 2.94355 R15 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04354 0.00000 0.00000 -0.00003 -0.00003 2.04351 R18 2.61420 -0.00005 0.00000 0.00000 0.00000 2.61420 R19 2.63169 0.00003 0.00000 0.00039 0.00039 2.63208 R20 2.04350 0.00000 0.00000 0.00007 0.00007 2.04357 R21 2.63221 -0.00007 0.00000 -0.00011 -0.00011 2.63210 R22 2.68497 -0.00009 0.00000 -0.00073 -0.00073 2.68424 R23 2.68409 0.00010 0.00000 0.00059 0.00059 2.68468 R24 2.08713 0.00002 0.00000 0.00009 0.00009 2.08722 R25 2.06664 0.00000 0.00000 -0.00005 -0.00005 2.06659 A1 2.06889 0.00001 0.00000 -0.00002 -0.00002 2.06887 A2 2.09675 0.00000 0.00000 -0.00003 -0.00003 2.09672 A3 2.09031 0.00000 0.00000 -0.00007 -0.00007 2.09024 A4 2.10583 0.00001 0.00000 0.00002 0.00002 2.10585 A5 2.07713 -0.00001 0.00000 -0.00021 -0.00021 2.07692 A6 1.69911 -0.00001 0.00000 -0.00014 -0.00014 1.69896 A7 2.02376 0.00000 0.00000 -0.00008 -0.00008 2.02368 A8 1.64376 0.00000 0.00000 0.00048 0.00048 1.64424 A9 1.73574 0.00001 0.00000 0.00033 0.00033 1.73607 A10 2.10610 0.00001 0.00000 0.00011 0.00011 2.10621 A11 2.07697 0.00000 0.00000 0.00008 0.00008 2.07705 A12 1.69868 -0.00002 0.00000 -0.00033 -0.00033 1.69835 A13 2.02360 0.00000 0.00000 0.00009 0.00009 2.02369 A14 1.64367 0.00000 0.00000 -0.00023 -0.00023 1.64344 A15 1.73641 0.00001 0.00000 -0.00012 -0.00012 1.73629 A16 2.06897 -0.00001 0.00000 0.00003 0.00003 2.06900 A17 2.09021 0.00000 0.00000 0.00004 0.00004 2.09026 A18 2.09666 0.00000 0.00000 -0.00001 -0.00001 2.09665 A19 1.92279 0.00000 0.00000 0.00003 0.00003 1.92282 A20 1.88593 0.00000 0.00000 -0.00004 -0.00004 1.88589 A21 1.96919 0.00000 0.00000 -0.00003 -0.00003 1.96916 A22 1.83827 0.00000 0.00000 0.00002 0.00002 1.83830 A23 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A24 1.90557 0.00000 0.00000 0.00003 0.00003 1.90560 A25 1.96919 -0.00001 0.00000 0.00001 0.00001 1.96920 A26 1.92281 0.00000 0.00000 -0.00011 -0.00011 1.92271 A27 1.88592 0.00000 0.00000 0.00010 0.00010 1.88602 A28 1.93672 0.00000 0.00000 -0.00002 -0.00002 1.93670 A29 1.90554 0.00000 0.00000 0.00005 0.00005 1.90559 A30 1.83822 0.00000 0.00000 -0.00003 -0.00003 1.83819 A31 1.54545 0.00000 0.00000 -0.00014 -0.00014 1.54532 A32 1.86815 0.00002 0.00000 -0.00012 -0.00012 1.86803 A33 1.78621 -0.00003 0.00000 -0.00067 -0.00067 1.78554 A34 2.22079 0.00000 0.00000 0.00045 0.00045 2.22123 A35 2.03219 0.00002 0.00000 0.00031 0.00031 2.03250 A36 1.90188 -0.00002 0.00000 -0.00027 -0.00027 1.90161 A37 1.86852 -0.00001 0.00000 0.00018 0.00018 1.86870 A38 1.54562 0.00002 0.00000 0.00071 0.00071 1.54633 A39 1.78571 -0.00005 0.00000 -0.00069 -0.00069 1.78502 A40 2.22104 -0.00001 0.00000 -0.00042 -0.00042 2.22061 A41 1.90165 0.00003 0.00000 -0.00001 -0.00001 1.90164 A42 2.03211 0.00000 0.00000 0.00028 0.00028 2.03239 A43 1.84777 0.00002 0.00000 -0.00018 -0.00018 1.84760 A44 1.84804 -0.00001 0.00000 -0.00057 -0.00057 1.84747 A45 1.87302 -0.00003 0.00000 -0.00030 -0.00031 1.87271 A46 1.91784 0.00000 0.00000 0.00000 0.00000 1.91785 A47 1.91197 0.00001 0.00000 0.00040 0.00040 1.91237 A48 1.91775 0.00004 0.00000 0.00022 0.00022 1.91797 A49 1.91254 -0.00001 0.00000 -0.00043 -0.00043 1.91211 A50 1.92985 -0.00001 0.00000 0.00010 0.00010 1.92995 D1 -0.58102 0.00000 0.00000 -0.00047 -0.00047 -0.58149 D2 2.98711 0.00000 0.00000 0.00026 0.00026 2.98738 D3 1.15241 0.00000 0.00000 0.00002 0.00002 1.15242 D4 2.80970 0.00001 0.00000 0.00010 0.00011 2.80980 D5 0.09465 0.00001 0.00000 0.00083 0.00083 0.09548 D6 -1.74006 0.00001 0.00000 0.00059 0.00059 -1.73947 D7 -0.00071 0.00001 0.00000 0.00086 0.00086 0.00014 D8 -2.89365 0.00001 0.00000 0.00061 0.00061 -2.89304 D9 2.89269 0.00000 0.00000 0.00029 0.00029 2.89299 D10 -0.00024 0.00000 0.00000 0.00004 0.00004 -0.00020 D11 2.72678 0.00000 0.00000 -0.00015 -0.00015 2.72663 D12 -1.55669 -0.00001 0.00000 -0.00014 -0.00014 -1.55683 D13 0.55178 -0.00001 0.00000 -0.00014 -0.00014 0.55164 D14 -0.82894 -0.00001 0.00000 -0.00089 -0.00089 -0.82983 D15 1.17077 -0.00001 0.00000 -0.00087 -0.00087 1.16989 D16 -3.00395 -0.00001 0.00000 -0.00088 -0.00088 -3.00482 D17 0.96231 0.00000 0.00000 -0.00028 -0.00028 0.96203 D18 2.96202 0.00000 0.00000 -0.00027 -0.00027 2.96175 D19 -1.21269 0.00000 0.00000 -0.00027 -0.00027 -1.21296 D20 -0.99488 -0.00001 0.00000 -0.00126 -0.00126 -0.99614 D21 3.04147 0.00000 0.00000 -0.00111 -0.00111 3.04036 D22 1.00362 0.00000 0.00000 -0.00150 -0.00150 1.00211 D23 1.12851 -0.00001 0.00000 -0.00117 -0.00117 1.12735 D24 -1.11832 0.00000 0.00000 -0.00102 -0.00102 -1.11934 D25 3.12701 0.00000 0.00000 -0.00141 -0.00141 3.12560 D26 -3.10925 0.00000 0.00000 -0.00109 -0.00109 -3.11034 D27 0.92710 0.00001 0.00000 -0.00094 -0.00094 0.92616 D28 -1.11075 0.00000 0.00000 -0.00133 -0.00133 -1.11208 D29 0.58125 -0.00001 0.00000 -0.00068 -0.00068 0.58057 D30 -2.80995 -0.00001 0.00000 -0.00042 -0.00042 -2.81037 D31 -2.98706 0.00000 0.00000 0.00011 0.00011 -2.98696 D32 -0.09508 0.00000 0.00000 0.00037 0.00037 -0.09471 D33 -1.15187 0.00000 0.00000 -0.00022 -0.00022 -1.15209 D34 1.74012 0.00000 0.00000 0.00004 0.00004 1.74016 D35 -0.54951 0.00001 0.00000 0.00006 0.00006 -0.54945 D36 -2.72460 0.00001 0.00000 0.00017 0.00017 -2.72443 D37 1.55893 0.00001 0.00000 0.00021 0.00021 1.55913 D38 3.00639 0.00000 0.00000 -0.00069 -0.00069 3.00570 D39 0.83130 0.00000 0.00000 -0.00059 -0.00059 0.83071 D40 -1.16836 0.00000 0.00000 -0.00055 -0.00055 -1.16891 D41 1.21445 -0.00001 0.00000 -0.00045 -0.00045 1.21401 D42 -0.96064 -0.00001 0.00000 -0.00035 -0.00035 -0.96098 D43 -2.96029 -0.00001 0.00000 -0.00031 -0.00031 -2.96060 D44 -3.03894 0.00000 0.00000 -0.00067 -0.00067 -3.03961 D45 0.99782 -0.00001 0.00000 -0.00107 -0.00107 0.99675 D46 -1.00101 0.00002 0.00000 -0.00044 -0.00044 -1.00145 D47 1.12067 0.00000 0.00000 -0.00069 -0.00068 1.11998 D48 -1.12576 -0.00001 0.00000 -0.00109 -0.00109 -1.12685 D49 -3.12459 0.00001 0.00000 -0.00045 -0.00045 -3.12504 D50 -0.92468 0.00000 0.00000 -0.00071 -0.00071 -0.92539 D51 3.11208 -0.00001 0.00000 -0.00111 -0.00111 3.11097 D52 1.11325 0.00001 0.00000 -0.00048 -0.00048 1.11277 D53 -0.00162 0.00000 0.00000 0.00030 0.00030 -0.00132 D54 2.16585 0.00000 0.00000 0.00014 0.00014 2.16600 D55 -2.09883 0.00000 0.00000 0.00012 0.00012 -2.09870 D56 -2.16902 0.00000 0.00000 0.00029 0.00029 -2.16873 D57 -0.00155 0.00000 0.00000 0.00014 0.00014 -0.00141 D58 2.01696 0.00000 0.00000 0.00012 0.00012 2.01708 D59 2.09562 0.00000 0.00000 0.00025 0.00025 2.09586 D60 -2.02010 0.00000 0.00000 0.00010 0.00010 -2.02000 D61 -0.00159 0.00000 0.00000 0.00008 0.00008 -0.00152 D62 -0.00166 0.00001 0.00000 0.00129 0.00129 -0.00037 D63 1.77080 0.00003 0.00000 0.00220 0.00220 1.77300 D64 -1.92072 0.00005 0.00000 0.00201 0.00201 -1.91871 D65 -1.77346 -0.00001 0.00000 0.00136 0.00136 -1.77210 D66 -0.00101 0.00001 0.00000 0.00227 0.00227 0.00126 D67 2.59066 0.00004 0.00000 0.00208 0.00208 2.59274 D68 1.91790 -0.00003 0.00000 0.00035 0.00035 1.91825 D69 -2.59283 -0.00001 0.00000 0.00126 0.00126 -2.59158 D70 -0.00116 0.00002 0.00000 0.00106 0.00106 -0.00010 D71 2.15825 0.00001 0.00000 0.00096 0.00096 2.15922 D72 -2.47424 0.00000 0.00000 0.00054 0.00054 -2.47369 D73 0.18426 0.00001 0.00000 0.00151 0.00151 0.18577 D74 -2.15659 0.00000 0.00000 -0.00295 -0.00295 -2.15954 D75 -0.18250 -0.00002 0.00000 -0.00308 -0.00308 -0.18558 D76 2.47598 0.00000 0.00000 -0.00348 -0.00348 2.47250 D77 -0.29563 -0.00002 0.00000 -0.00341 -0.00341 -0.29904 D78 1.78901 0.00001 0.00000 -0.00333 -0.00333 1.78567 D79 -2.37073 0.00001 0.00000 -0.00295 -0.00295 -2.37368 D80 0.29495 0.00002 0.00000 0.00402 0.00402 0.29897 D81 -1.78974 0.00002 0.00000 0.00407 0.00407 -1.78567 D82 2.36969 0.00001 0.00000 0.00409 0.00409 2.37378 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006311 0.001800 NO RMS Displacement 0.001020 0.001200 YES Predicted change in Energy=-4.732263D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784673 -0.704809 1.529552 2 6 0 -1.106848 -1.366240 0.358719 3 6 0 -1.108654 1.366551 0.357440 4 6 0 -0.785539 0.706639 1.528798 5 6 0 -2.115470 -0.779803 -0.607145 6 1 0 -1.945011 -1.173658 -1.618144 7 1 0 -3.112448 -1.140739 -0.319133 8 6 0 -2.115758 0.777857 -0.608620 9 1 0 -1.944023 1.169905 -1.620118 10 1 0 -3.113311 1.138960 -0.322802 11 1 0 -0.971683 2.445514 0.304201 12 1 0 -0.968906 -2.445144 0.306784 13 6 0 0.716608 0.691457 -0.872055 14 1 0 0.387893 1.345809 -1.667762 15 6 0 0.716496 -0.691918 -0.871208 16 1 0 0.388516 -1.346678 -1.666929 17 1 0 -0.317480 -1.243702 2.349955 18 1 0 -0.319172 1.247008 2.348712 19 8 0 1.781029 1.144260 -0.096190 20 8 0 1.780920 -1.143983 -0.094896 21 6 0 2.578703 0.000396 0.173891 22 1 0 3.468709 0.000097 -0.480195 23 1 0 2.875271 0.000848 1.226502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382801 0.000000 3 C 2.401946 2.732792 0.000000 4 C 1.411448 2.401905 1.382739 0.000000 5 C 2.518357 1.514635 2.559480 2.922410 0.000000 6 H 3.387358 2.155828 3.324919 3.844885 1.098316 7 H 3.004364 2.129029 3.280159 3.498879 1.098722 8 C 2.922647 2.559452 1.514626 2.518553 1.557660 9 H 3.844355 3.323957 2.155747 3.387089 2.203830 10 H 3.500465 3.281217 2.129126 3.005636 2.181327 11 H 3.385409 3.814539 1.088925 2.134942 3.541394 12 H 2.134917 1.088926 3.814593 3.385362 2.218837 13 C 3.157708 3.012294 2.301954 2.832097 3.202413 14 H 3.975269 3.700822 2.518239 3.464604 3.451081 15 C 2.831488 2.300438 3.012980 3.157864 2.845608 16 H 3.464947 2.517886 3.701513 3.975825 2.777488 17 H 1.087077 2.145493 3.377794 2.167304 3.491763 18 H 2.167326 3.377805 2.145399 1.087086 4.008957 19 O 3.555970 3.853490 2.933507 3.069099 4.375591 20 O 3.068220 2.931616 3.854482 3.556388 3.946756 21 C 3.694243 3.935117 3.936582 3.694953 4.822239 22 H 4.756809 4.848338 4.849854 4.757508 5.639807 23 H 3.739650 4.298750 4.300242 3.740462 5.373935 6 7 8 9 10 6 H 0.000000 7 H 1.746833 0.000000 8 C 2.203793 2.181331 0.000000 9 H 2.343564 2.897733 1.098327 0.000000 10 H 2.896729 2.279702 1.098726 1.746774 0.000000 11 H 4.212029 4.222870 2.218836 2.505120 2.585883 12 H 2.504956 2.586119 3.541323 4.210984 4.223819 13 C 3.334594 4.280693 2.845903 2.804900 3.894896 14 H 3.434038 4.500456 2.777161 2.339026 3.756346 15 C 2.805995 3.894488 3.201696 3.332509 4.280221 16 H 2.340441 3.757089 3.450370 3.431635 4.499763 17 H 4.289473 3.866067 4.009198 4.922664 4.542838 18 H 4.923304 4.541048 3.491939 4.289254 3.867283 19 O 4.644617 5.405279 3.947378 4.024802 4.899587 20 O 4.025386 4.898504 4.375098 4.642799 5.405300 21 C 5.005376 5.825329 4.822317 5.004125 5.825981 22 H 5.655174 6.681248 5.639830 5.653808 6.681674 23 H 5.718968 6.288481 5.374179 5.718001 6.289576 11 12 13 14 15 11 H 0.000000 12 H 4.890660 0.000000 13 C 2.703816 3.750852 0.000000 14 H 2.635610 4.484536 1.081378 0.000000 15 C 3.751669 2.702230 1.383376 2.212422 0.000000 16 H 4.485110 2.635293 2.212117 2.692486 1.081412 17 H 4.268888 2.458123 3.898144 4.831684 3.427749 18 H 2.458092 4.268912 3.428530 4.079432 3.898709 19 O 3.070994 4.539643 1.392835 2.109808 2.259521 20 O 4.540990 3.068536 2.259553 3.257836 1.392847 21 C 4.312868 4.310901 2.244764 3.162510 2.244849 22 H 5.129564 5.127472 2.864541 3.565485 2.864691 23 H 4.650387 4.648275 3.088804 4.046324 3.088790 16 17 18 19 20 16 H 0.000000 17 H 4.079754 0.000000 18 H 4.832535 2.490710 0.000000 19 O 3.257465 4.011200 3.224740 0.000000 20 O 2.109778 3.223433 4.012286 2.288243 0.000000 21 C 3.162300 3.830263 3.831654 1.420441 1.420672 22 H 3.565070 4.887946 4.889329 2.074809 2.075092 23 H 4.046198 3.606205 3.607872 2.062589 2.062604 21 22 23 21 C 0.000000 22 H 1.104508 0.000000 23 H 1.093592 1.806926 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 0.813587 0.705317 1.466969 2 6 0 1.102126 1.366294 0.287142 3 6 0 1.103729 -1.366498 0.286822 4 6 0 0.814345 -0.706131 1.466712 5 6 0 2.082627 0.779429 -0.707006 6 1 0 1.883297 1.172925 -1.712852 7 1 0 3.087469 1.140401 -0.447808 8 6 0 2.082778 -0.778230 -0.707912 9 1 0 1.882110 -1.170639 -1.713930 10 1 0 3.088088 -1.139299 -0.450657 11 1 0 0.965223 -2.445470 0.237928 12 1 0 0.962819 2.445189 0.238781 13 6 0 -0.755968 -0.691726 -0.890125 14 1 0 -0.450224 -1.346393 -1.694681 15 6 0 -0.755748 0.691650 -0.889793 16 1 0 -0.450660 1.346093 -1.694826 17 1 0 0.370123 1.244545 2.300220 18 1 0 0.371627 -1.246165 2.299851 19 8 0 -1.797751 -1.144167 -0.083916 20 8 0 -1.797466 1.144076 -0.083472 21 6 0 -2.587291 -0.000147 0.208484 22 1 0 -3.495670 -0.000025 -0.419835 23 1 0 -2.853580 -0.000190 1.269160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532127 0.9989223 0.9273459 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1220146516 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_endo\aoz15_TS_endo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000447 0.000079 0.000059 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586440 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010391 -0.000002158 -0.000007242 2 6 -0.000013302 -0.000005010 0.000020714 3 6 0.000009410 -0.000002047 -0.000006658 4 6 -0.000001292 0.000001219 -0.000001421 5 6 0.000002153 0.000002931 -0.000002093 6 1 0.000003739 0.000000587 -0.000000932 7 1 0.000000630 -0.000001219 -0.000003901 8 6 0.000001190 0.000006225 -0.000001388 9 1 -0.000000430 -0.000000398 -0.000001479 10 1 0.000001249 0.000001542 -0.000000614 11 1 -0.000004726 0.000001076 0.000006913 12 1 0.000001143 -0.000000322 -0.000000948 13 6 0.000051731 -0.000006904 0.000017785 14 1 0.000012499 -0.000009311 -0.000009759 15 6 0.000006932 0.000004294 -0.000031573 16 1 -0.000013408 -0.000002134 0.000006318 17 1 -0.000000135 -0.000000990 0.000000119 18 1 0.000001253 -0.000002416 -0.000001697 19 8 -0.000095192 0.000054097 0.000019468 20 8 0.000033917 0.000056703 0.000022973 21 6 -0.000009945 -0.000093033 -0.000028308 22 1 0.000004184 -0.000012967 0.000002730 23 1 -0.000001992 0.000010237 0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095192 RMS 0.000021838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062491 RMS 0.000009325 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00056 0.00148 0.00386 0.00540 Eigenvalues --- 0.01346 0.01443 0.01497 0.01603 0.02303 Eigenvalues --- 0.02428 0.02543 0.02827 0.03214 0.03534 Eigenvalues --- 0.03629 0.04080 0.04362 0.04655 0.05182 Eigenvalues --- 0.05191 0.05473 0.07133 0.07205 0.07506 Eigenvalues --- 0.07524 0.07952 0.08525 0.09183 0.09531 Eigenvalues --- 0.09612 0.10145 0.10658 0.10987 0.11803 Eigenvalues --- 0.11868 0.12668 0.14571 0.18603 0.18974 Eigenvalues --- 0.23165 0.25513 0.25824 0.25893 0.28657 Eigenvalues --- 0.29273 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31969 0.32751 0.33972 0.35265 0.35273 Eigenvalues --- 0.35974 0.36065 0.37329 0.38793 0.39097 Eigenvalues --- 0.41579 0.41596 0.43841 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56461 0.55841 0.17689 -0.17303 -0.15617 D76 R18 D29 D1 D65 1 0.15264 -0.12365 -0.11864 0.11669 0.11311 RFO step: Lambda0=1.728760333D-09 Lambda=-4.35916615D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151010 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61311 -0.00001 0.00000 -0.00007 -0.00007 2.61305 R2 2.66725 0.00000 0.00000 -0.00001 -0.00001 2.66724 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05427 R4 2.86225 0.00000 0.00000 0.00000 0.00001 2.86225 R5 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R6 4.34720 0.00000 0.00000 0.00085 0.00085 4.34805 R7 2.61300 0.00000 0.00000 0.00004 0.00004 2.61304 R8 2.86223 0.00000 0.00000 -0.00002 -0.00002 2.86221 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.35006 -0.00001 0.00000 -0.00154 -0.00154 4.34852 R11 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R12 2.07552 0.00000 0.00000 0.00002 0.00002 2.07553 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07554 0.00000 0.00000 -0.00003 -0.00003 2.07551 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04351 0.00000 0.00000 0.00006 0.00006 2.04357 R18 2.61420 -0.00001 0.00000 0.00008 0.00008 2.61428 R19 2.63208 -0.00005 0.00000 0.00007 0.00007 2.63214 R20 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R21 2.63210 0.00000 0.00000 0.00027 0.00027 2.63236 R22 2.68424 0.00005 0.00000 0.00049 0.00049 2.68473 R23 2.68468 -0.00006 0.00000 -0.00073 -0.00073 2.68395 R24 2.08722 0.00000 0.00000 0.00007 0.00007 2.08728 R25 2.06659 0.00000 0.00000 -0.00008 -0.00008 2.06651 A1 2.06887 0.00000 0.00000 0.00005 0.00005 2.06891 A2 2.09672 0.00000 0.00000 -0.00006 -0.00006 2.09666 A3 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A4 2.10585 0.00000 0.00000 0.00034 0.00034 2.10619 A5 2.07692 0.00000 0.00000 0.00006 0.00006 2.07698 A6 1.69896 -0.00001 0.00000 -0.00061 -0.00061 1.69836 A7 2.02368 0.00000 0.00000 -0.00008 -0.00008 2.02360 A8 1.64424 0.00000 0.00000 -0.00039 -0.00039 1.64386 A9 1.73607 0.00000 0.00000 0.00025 0.00025 1.73632 A10 2.10621 0.00000 0.00000 -0.00021 -0.00021 2.10600 A11 2.07705 0.00000 0.00000 -0.00012 -0.00012 2.07693 A12 1.69835 -0.00001 0.00000 0.00008 0.00008 1.69843 A13 2.02369 0.00000 0.00000 0.00007 0.00007 2.02376 A14 1.64344 0.00000 0.00000 0.00062 0.00062 1.64406 A15 1.73629 0.00000 0.00000 -0.00004 -0.00004 1.73625 A16 2.06900 0.00000 0.00000 -0.00003 -0.00003 2.06897 A17 2.09026 0.00000 0.00000 -0.00006 -0.00006 2.09020 A18 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 A19 1.92282 0.00000 0.00000 -0.00015 -0.00015 1.92267 A20 1.88589 0.00000 0.00000 0.00012 0.00012 1.88600 A21 1.96916 0.00000 0.00000 0.00006 0.00006 1.96921 A22 1.83830 0.00000 0.00000 -0.00007 -0.00007 1.83822 A23 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A24 1.90560 0.00000 0.00000 0.00004 0.00004 1.90564 A25 1.96920 0.00000 0.00000 -0.00004 -0.00004 1.96915 A26 1.92271 0.00000 0.00000 0.00008 0.00008 1.92279 A27 1.88602 0.00000 0.00000 -0.00009 -0.00009 1.88593 A28 1.93670 0.00000 0.00000 -0.00005 -0.00005 1.93665 A29 1.90559 0.00000 0.00000 0.00003 0.00003 1.90563 A30 1.83819 0.00000 0.00000 0.00008 0.00008 1.83827 A31 1.54532 0.00001 0.00000 0.00095 0.00095 1.54626 A32 1.86803 0.00000 0.00000 0.00028 0.00028 1.86831 A33 1.78554 -0.00002 0.00000 -0.00119 -0.00119 1.78435 A34 2.22123 -0.00001 0.00000 -0.00043 -0.00043 2.22081 A35 2.03250 0.00000 0.00000 0.00031 0.00031 2.03281 A36 1.90161 0.00002 0.00000 0.00002 0.00002 1.90163 A37 1.86870 0.00000 0.00000 -0.00024 -0.00024 1.86846 A38 1.54633 0.00000 0.00000 -0.00043 -0.00043 1.54590 A39 1.78502 -0.00001 0.00000 -0.00014 -0.00013 1.78489 A40 2.22061 0.00000 0.00000 0.00045 0.00045 2.22106 A41 1.90164 0.00000 0.00000 -0.00034 -0.00034 1.90130 A42 2.03239 0.00001 0.00000 0.00036 0.00036 2.03275 A43 1.84760 -0.00002 0.00000 -0.00082 -0.00082 1.84677 A44 1.84747 0.00000 0.00000 -0.00039 -0.00040 1.84707 A45 1.87271 0.00001 0.00000 -0.00026 -0.00026 1.87245 A46 1.91785 0.00001 0.00000 0.00006 0.00006 1.91791 A47 1.91237 -0.00001 0.00000 -0.00033 -0.00033 1.91204 A48 1.91797 -0.00001 0.00000 -0.00003 -0.00003 1.91793 A49 1.91211 0.00000 0.00000 0.00030 0.00030 1.91241 A50 1.92995 0.00000 0.00000 0.00024 0.00024 1.93019 D1 -0.58149 0.00000 0.00000 0.00068 0.00068 -0.58081 D2 2.98738 0.00000 0.00000 -0.00014 -0.00014 2.98724 D3 1.15242 0.00000 0.00000 -0.00008 -0.00008 1.15234 D4 2.80980 0.00000 0.00000 0.00068 0.00068 2.81048 D5 0.09548 0.00000 0.00000 -0.00014 -0.00014 0.09534 D6 -1.73947 0.00000 0.00000 -0.00008 -0.00008 -1.73955 D7 0.00014 0.00000 0.00000 0.00015 0.00015 0.00029 D8 -2.89304 0.00000 0.00000 0.00037 0.00037 -2.89267 D9 2.89299 0.00000 0.00000 0.00014 0.00014 2.89312 D10 -0.00020 0.00000 0.00000 0.00036 0.00036 0.00016 D11 2.72663 0.00000 0.00000 -0.00206 -0.00206 2.72457 D12 -1.55683 0.00000 0.00000 -0.00216 -0.00216 -1.55899 D13 0.55164 0.00000 0.00000 -0.00200 -0.00200 0.54964 D14 -0.82983 0.00000 0.00000 -0.00124 -0.00124 -0.83107 D15 1.16989 0.00000 0.00000 -0.00134 -0.00134 1.16855 D16 -3.00482 0.00000 0.00000 -0.00118 -0.00118 -3.00600 D17 0.96203 0.00000 0.00000 -0.00117 -0.00117 0.96086 D18 2.96175 0.00000 0.00000 -0.00127 -0.00127 2.96048 D19 -1.21296 0.00000 0.00000 -0.00111 -0.00111 -1.21407 D20 -0.99614 0.00000 0.00000 -0.00100 -0.00100 -0.99714 D21 3.04036 0.00000 0.00000 -0.00126 -0.00126 3.03909 D22 1.00211 -0.00001 0.00000 -0.00152 -0.00153 1.00059 D23 1.12735 0.00000 0.00000 -0.00083 -0.00083 1.12652 D24 -1.11934 0.00000 0.00000 -0.00109 -0.00109 -1.12044 D25 3.12560 -0.00001 0.00000 -0.00135 -0.00136 3.12424 D26 -3.11034 0.00000 0.00000 -0.00095 -0.00095 -3.11129 D27 0.92616 0.00000 0.00000 -0.00122 -0.00122 0.92494 D28 -1.11208 -0.00001 0.00000 -0.00148 -0.00148 -1.11357 D29 0.58057 0.00000 0.00000 0.00037 0.00037 0.58094 D30 -2.81037 0.00000 0.00000 0.00013 0.00013 -2.81024 D31 -2.98696 0.00000 0.00000 -0.00034 -0.00034 -2.98730 D32 -0.09471 0.00000 0.00000 -0.00058 -0.00057 -0.09528 D33 -1.15209 0.00000 0.00000 -0.00037 -0.00037 -1.15246 D34 1.74016 0.00000 0.00000 -0.00061 -0.00061 1.73955 D35 -0.54945 0.00000 0.00000 -0.00170 -0.00170 -0.55115 D36 -2.72443 0.00000 0.00000 -0.00166 -0.00166 -2.72609 D37 1.55913 0.00000 0.00000 -0.00175 -0.00175 1.55738 D38 3.00570 0.00000 0.00000 -0.00098 -0.00098 3.00472 D39 0.83071 0.00000 0.00000 -0.00094 -0.00094 0.82977 D40 -1.16891 0.00000 0.00000 -0.00103 -0.00103 -1.16994 D41 1.21401 0.00000 0.00000 -0.00126 -0.00126 1.21274 D42 -0.96098 0.00000 0.00000 -0.00122 -0.00122 -0.96220 D43 -2.96060 0.00000 0.00000 -0.00131 -0.00131 -2.96191 D44 -3.03961 0.00000 0.00000 -0.00084 -0.00084 -3.04045 D45 0.99675 0.00000 0.00000 -0.00080 -0.00080 0.99595 D46 -1.00145 0.00000 0.00000 -0.00040 -0.00040 -1.00185 D47 1.11998 0.00000 0.00000 -0.00076 -0.00076 1.11922 D48 -1.12685 0.00000 0.00000 -0.00071 -0.00071 -1.12756 D49 -3.12504 -0.00001 0.00000 -0.00032 -0.00032 -3.12536 D50 -0.92539 0.00000 0.00000 -0.00096 -0.00096 -0.92635 D51 3.11097 0.00000 0.00000 -0.00091 -0.00091 3.11005 D52 1.11277 -0.00001 0.00000 -0.00052 -0.00052 1.11225 D53 -0.00132 0.00000 0.00000 0.00235 0.00235 0.00103 D54 2.16600 0.00000 0.00000 0.00238 0.00238 2.16838 D55 -2.09870 0.00000 0.00000 0.00247 0.00247 -2.09623 D56 -2.16873 0.00000 0.00000 0.00250 0.00250 -2.16623 D57 -0.00141 0.00000 0.00000 0.00253 0.00253 0.00112 D58 2.01708 0.00000 0.00000 0.00262 0.00262 2.01969 D59 2.09586 0.00000 0.00000 0.00256 0.00256 2.09843 D60 -2.02000 0.00000 0.00000 0.00259 0.00259 -2.01741 D61 -0.00152 0.00000 0.00000 0.00268 0.00268 0.00116 D62 -0.00037 0.00000 0.00000 0.00101 0.00101 0.00065 D63 1.77300 0.00000 0.00000 0.00045 0.00045 1.77344 D64 -1.91871 0.00001 0.00000 0.00143 0.00143 -1.91728 D65 -1.77210 -0.00001 0.00000 -0.00029 -0.00029 -1.77239 D66 0.00126 -0.00001 0.00000 -0.00085 -0.00085 0.00041 D67 2.59274 0.00000 0.00000 0.00013 0.00013 2.59287 D68 1.91825 -0.00002 0.00000 -0.00022 -0.00022 1.91803 D69 -2.59158 -0.00002 0.00000 -0.00078 -0.00078 -2.59235 D70 -0.00010 -0.00001 0.00000 0.00021 0.00021 0.00011 D71 2.15922 0.00000 0.00000 0.00259 0.00259 2.16180 D72 -2.47369 0.00000 0.00000 0.00314 0.00314 -2.47055 D73 0.18577 0.00001 0.00000 0.00283 0.00283 0.18860 D74 -2.15954 0.00000 0.00000 -0.00280 -0.00280 -2.16234 D75 -0.18558 0.00000 0.00000 -0.00326 -0.00326 -0.18884 D76 2.47250 0.00000 0.00000 -0.00233 -0.00233 2.47017 D77 -0.29904 -0.00001 0.00000 -0.00487 -0.00487 -0.30391 D78 1.78567 -0.00001 0.00000 -0.00503 -0.00503 1.78065 D79 -2.37368 -0.00001 0.00000 -0.00490 -0.00490 -2.37858 D80 0.29897 0.00001 0.00000 0.00504 0.00504 0.30401 D81 -1.78567 -0.00001 0.00000 0.00514 0.00514 -1.78053 D82 2.37378 0.00000 0.00000 0.00467 0.00467 2.37845 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007890 0.001800 NO RMS Displacement 0.001510 0.001200 NO Predicted change in Energy=-2.171001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785631 -0.705039 1.529673 2 6 0 -1.107916 -1.366433 0.358892 3 6 0 -1.108200 1.366373 0.357269 4 6 0 -0.785607 0.706403 1.528767 5 6 0 -2.115226 -0.779499 -0.608043 6 1 0 -1.942976 -1.172580 -1.619050 7 1 0 -3.112579 -1.140970 -0.322014 8 6 0 -2.115959 0.778159 -0.608383 9 1 0 -1.945214 1.170932 -1.619753 10 1 0 -3.113330 1.138804 -0.321349 11 1 0 -0.970805 2.445286 0.304135 12 1 0 -0.970525 -2.445416 0.307054 13 6 0 0.716483 0.690997 -0.871403 14 1 0 0.388425 1.344492 -1.668126 15 6 0 0.716885 -0.692422 -0.869889 16 1 0 0.389598 -1.348069 -1.665159 17 1 0 -0.318975 -1.244149 2.350236 18 1 0 -0.318787 1.246505 2.348584 19 8 0 1.779823 1.144603 -0.094461 20 8 0 1.780612 -1.143312 -0.091689 21 6 0 2.579066 0.000987 0.173376 22 1 0 3.466558 0.000443 -0.484174 23 1 0 2.879446 0.002534 1.224860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.401943 2.732806 0.000000 4 C 1.411442 2.401903 1.382763 0.000000 5 C 2.518570 1.514638 2.559432 2.922627 0.000000 6 H 3.387108 2.155727 3.323999 3.844325 1.098325 7 H 3.005573 2.129117 3.281117 3.500425 1.098721 8 C 2.922488 2.559502 1.514615 2.518412 1.557658 9 H 3.844839 3.324805 2.155784 3.387278 2.203779 10 H 3.499175 3.280339 2.129051 3.004696 2.181350 11 H 3.385378 3.814578 1.088924 2.134886 3.541328 12 H 2.134923 1.088930 3.814605 3.385372 2.218789 13 C 3.157599 3.012487 2.301138 2.831489 3.201607 14 H 3.975538 3.700939 2.518450 3.464915 3.450127 15 C 2.831186 2.300889 3.012555 3.157174 2.845522 16 H 3.464333 2.517870 3.701595 3.975314 2.777573 17 H 1.087074 2.145421 3.377812 2.167304 3.491967 18 H 2.167276 3.377728 2.145431 1.087075 4.009180 19 O 3.555353 3.853552 2.931538 3.067298 4.374624 20 O 3.067002 2.931962 3.852962 3.554265 3.946712 21 C 3.695836 3.936762 3.936245 3.695365 4.822463 22 H 4.757562 4.848188 4.847907 4.757228 5.637372 23 H 3.745178 4.303839 4.302800 3.744383 5.377533 6 7 8 9 10 6 H 0.000000 7 H 1.746790 0.000000 8 C 2.203805 2.181356 0.000000 9 H 2.343514 2.896853 1.098314 0.000000 10 H 2.897629 2.279774 1.098727 1.746819 0.000000 11 H 4.211023 4.223801 2.218869 2.504954 2.586221 12 H 2.505125 2.585673 3.541396 4.211957 4.222930 13 C 3.332359 4.280146 2.845963 2.806243 3.894940 14 H 3.431252 4.499619 2.777720 2.340584 3.757446 15 C 2.804755 3.894375 3.202499 3.334840 4.280751 16 H 2.339620 3.756618 3.451875 3.434935 4.501207 17 H 4.289258 3.867272 4.009028 4.923218 4.541393 18 H 4.922609 4.542841 3.491823 4.289367 3.866473 19 O 4.642514 5.404740 3.946582 4.025308 4.898413 20 O 4.024773 4.898610 4.375191 4.644619 5.404763 21 C 5.003890 5.826174 4.822697 5.005317 5.826041 22 H 5.650397 6.679384 5.637798 5.652156 6.679618 23 H 5.720531 6.293234 5.377402 5.721392 6.292475 11 12 13 14 15 11 H 0.000000 12 H 4.890704 0.000000 13 C 2.703029 3.751246 0.000000 14 H 2.636109 4.484583 1.081409 0.000000 15 C 3.751246 2.702876 1.383420 2.212258 0.000000 16 H 4.485350 2.635096 2.212395 2.692563 1.081408 17 H 4.268881 2.458079 3.898194 4.832050 3.427333 18 H 2.458043 4.268828 3.427636 4.079670 3.897515 19 O 3.068650 4.540250 1.392870 2.110062 2.259599 20 O 4.539275 3.069728 2.259428 3.257684 1.392987 21 C 4.311993 4.313045 2.244302 3.161494 2.244313 22 H 5.127269 5.127961 2.861769 3.561336 2.861738 23 H 4.651797 4.653720 3.089775 4.046653 3.089921 16 17 18 19 20 16 H 0.000000 17 H 4.078758 0.000000 18 H 4.831538 2.490655 0.000000 19 O 3.257795 4.010938 3.222268 0.000000 20 O 2.110131 3.222023 4.009194 2.287916 0.000000 21 C 3.161318 3.832457 3.831501 1.420699 1.420284 22 H 3.561024 4.890107 4.889379 2.075104 2.074761 23 H 4.046687 3.612560 3.610944 2.062547 2.062450 21 22 23 21 C 0.000000 22 H 1.104542 0.000000 23 H 1.093549 1.807070 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 0.813956 0.706443 1.466401 2 6 0 1.103170 1.366511 0.286272 3 6 0 1.102686 -1.366295 0.287537 4 6 0 0.813535 -0.704999 1.466991 5 6 0 2.082570 0.778264 -0.708147 6 1 0 1.881895 1.170333 -1.714293 7 1 0 3.087711 1.139743 -0.450827 8 6 0 2.082883 -0.779393 -0.706857 9 1 0 1.883494 -1.173180 -1.712576 10 1 0 3.087878 -1.140029 -0.447768 11 1 0 0.963560 -2.445224 0.239454 12 1 0 0.964652 2.445479 0.237198 13 6 0 -0.755843 -0.691676 -0.889745 14 1 0 -0.450625 -1.346105 -1.694735 15 6 0 -0.755837 0.691744 -0.889686 16 1 0 -0.451004 1.346458 -1.694589 17 1 0 0.370840 1.246552 2.299264 18 1 0 0.369949 -1.244102 2.300257 19 8 0 -1.796899 -1.144153 -0.082555 20 8 0 -1.797007 1.143764 -0.082186 21 6 0 -2.587946 -0.000021 0.206570 22 1 0 -3.493682 0.000092 -0.425613 23 1 0 -2.858463 -0.000374 1.266131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536055 0.9990591 0.9274112 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1518070239 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_endo\aoz15_TS_endo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000310 0.000048 0.000083 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586406 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003349 0.000003578 -0.000002484 2 6 -0.000002554 0.000001296 -0.000003191 3 6 -0.000001506 -0.000001789 0.000006351 4 6 0.000005312 -0.000000167 -0.000002675 5 6 -0.000001670 -0.000004599 -0.000001035 6 1 -0.000001068 -0.000000705 -0.000001568 7 1 -0.000000133 0.000000633 -0.000000773 8 6 0.000000150 -0.000004087 -0.000000609 9 1 0.000002251 0.000000369 -0.000000737 10 1 0.000000211 -0.000000223 -0.000002510 11 1 -0.000000135 0.000000360 -0.000004044 12 1 0.000002477 0.000000676 0.000003445 13 6 -0.000026322 -0.000001529 -0.000003759 14 1 -0.000002649 0.000007915 0.000006013 15 6 0.000051633 0.000013904 0.000034149 16 1 0.000003773 0.000006654 -0.000002147 17 1 -0.000003655 0.000000931 0.000000666 18 1 -0.000003901 0.000001422 0.000001736 19 8 0.000070062 -0.000076095 -0.000008953 20 8 -0.000073440 -0.000087419 -0.000024376 21 6 -0.000016374 0.000133057 -0.000003757 22 1 0.000006508 0.000017199 0.000008926 23 1 -0.000005621 -0.000011382 0.000001333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133057 RMS 0.000026413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084812 RMS 0.000010682 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03887 0.00055 0.00200 0.00372 0.00538 Eigenvalues --- 0.01346 0.01443 0.01497 0.01603 0.02302 Eigenvalues --- 0.02433 0.02545 0.02821 0.03214 0.03529 Eigenvalues --- 0.03628 0.04079 0.04362 0.04653 0.05176 Eigenvalues --- 0.05191 0.05471 0.07073 0.07206 0.07505 Eigenvalues --- 0.07512 0.07955 0.08525 0.09177 0.09525 Eigenvalues --- 0.09623 0.10171 0.10658 0.10992 0.11803 Eigenvalues --- 0.11868 0.12669 0.14571 0.18601 0.18964 Eigenvalues --- 0.23145 0.25513 0.25837 0.25893 0.28657 Eigenvalues --- 0.29252 0.29885 0.30411 0.31511 0.31912 Eigenvalues --- 0.31970 0.32758 0.33977 0.35265 0.35273 Eigenvalues --- 0.35974 0.36065 0.37351 0.38793 0.39102 Eigenvalues --- 0.41579 0.41600 0.43841 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56485 0.55794 0.17701 -0.17313 -0.15532 D76 R18 D29 D1 D65 1 0.15158 -0.12347 -0.11885 0.11663 0.11310 RFO step: Lambda0=2.266343363D-10 Lambda=-2.32465130D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076761 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00002 0.00001 2.61306 R2 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R3 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R4 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R5 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R6 4.34805 0.00001 0.00000 0.00009 0.00009 4.34814 R7 2.61304 0.00000 0.00000 0.00001 0.00001 2.61305 R8 2.86221 0.00000 0.00000 0.00002 0.00002 2.86223 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34852 0.00000 0.00000 0.00008 0.00008 4.34860 R11 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R12 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00001 0.00001 2.94355 R15 2.07551 0.00000 0.00000 0.00001 0.00001 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04355 R18 2.61428 0.00000 0.00000 -0.00004 -0.00004 2.61425 R19 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 R20 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R21 2.63236 -0.00003 0.00000 -0.00021 -0.00021 2.63215 R22 2.68473 -0.00008 0.00000 -0.00037 -0.00037 2.68436 R23 2.68395 0.00008 0.00000 0.00047 0.00047 2.68442 R24 2.08728 0.00000 0.00000 -0.00003 -0.00003 2.08726 R25 2.06651 0.00000 0.00000 0.00003 0.00003 2.06654 A1 2.06891 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 2.10619 0.00000 0.00000 -0.00013 -0.00013 2.10606 A5 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A6 1.69836 0.00000 0.00000 0.00019 0.00019 1.69855 A7 2.02360 0.00000 0.00000 0.00008 0.00008 2.02368 A8 1.64386 0.00000 0.00000 0.00009 0.00009 1.64395 A9 1.73632 0.00000 0.00000 -0.00011 -0.00011 1.73622 A10 2.10600 0.00000 0.00000 0.00007 0.00007 2.10607 A11 2.07693 0.00000 0.00000 0.00003 0.00003 2.07696 A12 1.69843 0.00000 0.00000 0.00003 0.00003 1.69846 A13 2.02376 0.00000 0.00000 -0.00007 -0.00007 2.02369 A14 1.64406 0.00000 0.00000 -0.00016 -0.00016 1.64390 A15 1.73625 0.00000 0.00000 0.00003 0.00003 1.73628 A16 2.06897 0.00000 0.00000 -0.00003 -0.00003 2.06894 A17 2.09020 0.00000 0.00000 0.00004 0.00004 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.92267 0.00000 0.00000 0.00007 0.00007 1.92274 A20 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A21 1.96921 0.00000 0.00000 -0.00004 -0.00004 1.96918 A22 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 A23 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A24 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A25 1.96915 0.00000 0.00000 0.00002 0.00002 1.96918 A26 1.92279 0.00000 0.00000 -0.00004 -0.00004 1.92275 A27 1.88593 0.00000 0.00000 0.00003 0.00003 1.88596 A28 1.93665 0.00000 0.00000 0.00003 0.00003 1.93667 A29 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A30 1.83827 0.00000 0.00000 -0.00003 -0.00003 1.83824 A31 1.54626 0.00000 0.00000 -0.00028 -0.00028 1.54599 A32 1.86831 0.00000 0.00000 0.00002 0.00002 1.86833 A33 1.78435 0.00000 0.00000 0.00053 0.00053 1.78488 A34 2.22081 0.00001 0.00000 0.00013 0.00013 2.22093 A35 2.03281 0.00000 0.00000 -0.00016 -0.00016 2.03264 A36 1.90163 -0.00001 0.00000 -0.00008 -0.00008 1.90155 A37 1.86846 0.00000 0.00000 -0.00003 -0.00003 1.86843 A38 1.54590 0.00000 0.00000 0.00012 0.00012 1.54602 A39 1.78489 -0.00001 0.00000 -0.00002 -0.00002 1.78486 A40 2.22106 -0.00001 0.00000 -0.00019 -0.00019 2.22087 A41 1.90130 0.00001 0.00000 0.00025 0.00025 1.90155 A42 2.03275 -0.00001 0.00000 -0.00011 -0.00011 2.03264 A43 1.84677 0.00001 0.00000 0.00042 0.00042 1.84720 A44 1.84707 -0.00003 0.00000 0.00011 0.00011 1.84718 A45 1.87245 0.00001 0.00000 0.00014 0.00014 1.87259 A46 1.91791 -0.00001 0.00000 0.00002 0.00002 1.91793 A47 1.91204 0.00001 0.00000 0.00018 0.00018 1.91223 A48 1.91793 0.00002 0.00000 0.00002 0.00002 1.91796 A49 1.91241 -0.00001 0.00000 -0.00023 -0.00023 1.91219 A50 1.93019 0.00000 0.00000 -0.00013 -0.00013 1.93006 D1 -0.58081 0.00000 0.00000 -0.00018 -0.00018 -0.58099 D2 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D3 1.15234 0.00000 0.00000 0.00002 0.00002 1.15236 D4 2.81048 0.00000 0.00000 -0.00031 -0.00031 2.81017 D5 0.09534 0.00000 0.00000 -0.00013 -0.00013 0.09522 D6 -1.73955 0.00000 0.00000 -0.00011 -0.00011 -1.73966 D7 0.00029 0.00000 0.00000 -0.00025 -0.00025 0.00004 D8 -2.89267 0.00000 0.00000 -0.00029 -0.00029 -2.89296 D9 2.89312 0.00000 0.00000 -0.00012 -0.00012 2.89300 D10 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D11 2.72457 0.00000 0.00000 0.00086 0.00086 2.72543 D12 -1.55899 0.00000 0.00000 0.00091 0.00091 -1.55808 D13 0.54964 0.00000 0.00000 0.00085 0.00085 0.55049 D14 -0.83107 0.00000 0.00000 0.00067 0.00067 -0.83041 D15 1.16855 0.00000 0.00000 0.00072 0.00072 1.16927 D16 -3.00600 0.00000 0.00000 0.00065 0.00065 -3.00535 D17 0.96086 0.00000 0.00000 0.00061 0.00061 0.96146 D18 2.96048 0.00000 0.00000 0.00066 0.00066 2.96114 D19 -1.21407 0.00000 0.00000 0.00059 0.00059 -1.21348 D20 -0.99714 0.00000 0.00000 0.00063 0.00063 -0.99650 D21 3.03909 0.00000 0.00000 0.00080 0.00080 3.03989 D22 1.00059 0.00001 0.00000 0.00088 0.00088 1.00147 D23 1.12652 0.00000 0.00000 0.00055 0.00055 1.12707 D24 -1.12044 0.00000 0.00000 0.00071 0.00071 -1.11972 D25 3.12424 0.00001 0.00000 0.00080 0.00080 3.12505 D26 -3.11129 0.00000 0.00000 0.00063 0.00063 -3.11066 D27 0.92494 0.00000 0.00000 0.00080 0.00080 0.92574 D28 -1.11357 0.00001 0.00000 0.00089 0.00089 -1.11268 D29 0.58094 0.00000 0.00000 -0.00001 -0.00001 0.58093 D30 -2.81024 0.00000 0.00000 0.00004 0.00004 -2.81020 D31 -2.98730 0.00000 0.00000 0.00008 0.00008 -2.98722 D32 -0.09528 0.00000 0.00000 0.00013 0.00013 -0.09516 D33 -1.15246 0.00000 0.00000 0.00014 0.00014 -1.15232 D34 1.73955 0.00000 0.00000 0.00019 0.00019 1.73974 D35 -0.55115 0.00000 0.00000 0.00068 0.00068 -0.55046 D36 -2.72609 0.00000 0.00000 0.00066 0.00066 -2.72543 D37 1.55738 0.00000 0.00000 0.00070 0.00070 1.55809 D38 3.00472 0.00000 0.00000 0.00058 0.00058 3.00530 D39 0.82977 0.00000 0.00000 0.00056 0.00056 0.83033 D40 -1.16994 0.00000 0.00000 0.00060 0.00060 -1.16934 D41 1.21274 0.00000 0.00000 0.00064 0.00064 1.21338 D42 -0.96220 0.00000 0.00000 0.00062 0.00062 -0.96158 D43 -2.96191 0.00000 0.00000 0.00066 0.00066 -2.96125 D44 -3.04045 0.00000 0.00000 0.00059 0.00059 -3.03986 D45 0.99595 0.00000 0.00000 0.00055 0.00055 0.99650 D46 -1.00185 0.00000 0.00000 0.00040 0.00040 -1.00145 D47 1.11922 0.00000 0.00000 0.00054 0.00054 1.11976 D48 -1.12756 0.00000 0.00000 0.00050 0.00050 -1.12706 D49 -3.12536 0.00000 0.00000 0.00035 0.00035 -3.12501 D50 -0.92635 0.00000 0.00000 0.00064 0.00064 -0.92571 D51 3.11005 0.00000 0.00000 0.00060 0.00060 3.11066 D52 1.11225 0.00000 0.00000 0.00045 0.00045 1.11270 D53 0.00103 0.00000 0.00000 -0.00103 -0.00103 0.00000 D54 2.16838 0.00000 0.00000 -0.00105 -0.00105 2.16733 D55 -2.09623 0.00000 0.00000 -0.00107 -0.00107 -2.09731 D56 -2.16623 0.00000 0.00000 -0.00109 -0.00109 -2.16731 D57 0.00112 0.00000 0.00000 -0.00110 -0.00110 0.00002 D58 2.01969 0.00000 0.00000 -0.00113 -0.00113 2.01856 D59 2.09843 0.00000 0.00000 -0.00111 -0.00111 2.09732 D60 -2.01741 0.00000 0.00000 -0.00112 -0.00112 -2.01853 D61 0.00116 0.00000 0.00000 -0.00115 -0.00115 0.00001 D62 0.00065 0.00000 0.00000 -0.00065 -0.00065 0.00000 D63 1.77344 0.00000 0.00000 -0.00060 -0.00060 1.77284 D64 -1.91728 0.00000 0.00000 -0.00072 -0.00072 -1.91800 D65 -1.77239 0.00000 0.00000 -0.00035 -0.00035 -1.77274 D66 0.00041 0.00000 0.00000 -0.00031 -0.00031 0.00011 D67 2.59287 0.00000 0.00000 -0.00042 -0.00042 2.59245 D68 1.91803 0.00001 0.00000 -0.00007 -0.00007 1.91796 D69 -2.59235 0.00000 0.00000 -0.00002 -0.00002 -2.59238 D70 0.00011 0.00001 0.00000 -0.00014 -0.00014 -0.00003 D71 2.16180 0.00000 0.00000 -0.00103 -0.00103 2.16078 D72 -2.47055 0.00000 0.00000 -0.00111 -0.00111 -2.47167 D73 0.18860 0.00000 0.00000 -0.00126 -0.00126 0.18733 D74 -2.16234 0.00000 0.00000 0.00151 0.00151 -2.16083 D75 -0.18884 0.00000 0.00000 0.00156 0.00156 -0.18728 D76 2.47017 0.00000 0.00000 0.00141 0.00141 2.47158 D77 -0.30391 0.00000 0.00000 0.00223 0.00223 -0.30168 D78 1.78065 0.00002 0.00000 0.00236 0.00236 1.78300 D79 -2.37858 0.00001 0.00000 0.00232 0.00232 -2.37626 D80 0.30401 0.00000 0.00000 -0.00236 -0.00236 0.30165 D81 -1.78053 0.00000 0.00000 -0.00248 -0.00248 -1.78301 D82 2.37845 0.00000 0.00000 -0.00218 -0.00218 2.37626 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003977 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-1.161154D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785118 -0.704895 1.529615 2 6 0 -1.107481 -1.366388 0.358902 3 6 0 -1.108272 1.366400 0.357212 4 6 0 -0.785504 0.706542 1.528728 5 6 0 -2.115378 -0.779711 -0.607568 6 1 0 -1.943973 -1.173222 -1.618547 7 1 0 -3.112581 -1.140869 -0.320611 8 6 0 -2.115826 0.777949 -0.608530 9 1 0 -1.944666 1.170317 -1.619994 10 1 0 -3.113237 1.138879 -0.322005 11 1 0 -0.971140 2.445346 0.304005 12 1 0 -0.969775 -2.445328 0.307059 13 6 0 0.716478 0.691312 -0.871598 14 1 0 0.388349 1.345275 -1.667899 15 6 0 0.716750 -0.692086 -0.870659 16 1 0 0.388946 -1.347207 -1.666145 17 1 0 -0.318220 -1.243876 2.350129 18 1 0 -0.318899 1.246806 2.348565 19 8 0 1.780263 1.144391 -0.094978 20 8 0 1.780750 -1.143687 -0.093447 21 6 0 2.578816 0.000720 0.173648 22 1 0 3.467545 0.000493 -0.482206 23 1 0 2.877342 0.001466 1.225680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401921 2.732789 0.000000 4 C 1.411438 2.401916 1.382766 0.000000 5 C 2.518480 1.514632 2.559464 2.922546 0.000000 6 H 3.387212 2.155769 3.324410 3.844594 1.098321 7 H 3.005079 2.129090 3.280716 3.499753 1.098723 8 C 2.922546 2.559466 1.514627 2.518477 1.557661 9 H 3.844608 3.324422 2.155770 3.387210 2.203806 10 H 3.499734 3.280709 2.129081 3.005074 2.181343 11 H 3.385373 3.814567 1.088926 2.134911 3.541362 12 H 2.134912 1.088927 3.814573 3.385368 2.218835 13 C 3.157533 3.012489 2.301180 2.831563 3.202036 14 H 3.975465 3.701155 2.518212 3.464727 3.450872 15 C 2.831446 2.300939 3.012596 3.157528 2.845671 16 H 3.464660 2.518030 3.701256 3.975478 2.777458 17 H 1.087077 2.145443 3.377787 2.167299 3.491876 18 H 2.167297 3.377781 2.145437 1.087078 4.009094 19 O 3.555326 3.853451 2.932132 3.067783 4.375036 20 O 3.067662 2.931909 3.853580 3.555342 3.946722 21 C 3.694942 3.935999 3.936165 3.695007 4.822326 22 H 4.757115 4.848370 4.848549 4.757183 5.638569 23 H 3.742317 4.301295 4.301441 3.742380 5.375713 6 7 8 9 10 6 H 0.000000 7 H 1.746805 0.000000 8 C 2.203800 2.181348 0.000000 9 H 2.343539 2.897240 1.098321 0.000000 10 H 2.897241 2.279748 1.098725 1.746804 0.000000 11 H 4.211490 4.223370 2.218837 2.505040 2.585986 12 H 2.505050 2.585963 3.541363 4.211512 4.223350 13 C 3.333530 4.280440 2.845814 2.805571 3.894751 14 H 3.432927 4.500290 2.777591 2.340057 3.757012 15 C 2.805401 3.894577 3.202062 3.333644 4.280450 16 H 2.339882 3.756824 3.450901 3.433045 4.500291 17 H 4.289342 3.866771 4.009093 4.922960 4.542020 18 H 4.922944 4.542043 3.491874 4.289339 3.866771 19 O 4.643547 5.404928 3.946837 4.025101 4.898766 20 O 4.024968 4.898602 4.375077 4.643672 5.404947 21 C 5.004571 5.825764 4.822401 5.004698 5.825852 22 H 5.652735 6.680335 5.638655 5.652882 6.680440 23 H 5.719668 6.290876 5.375776 5.719775 6.290951 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.703097 3.751159 0.000000 14 H 2.635674 4.484822 1.081402 0.000000 15 C 3.751306 2.702821 1.383399 2.212302 0.000000 16 H 4.484951 2.635437 2.212270 2.692482 1.081404 17 H 4.268875 2.458078 3.898087 4.831924 3.427697 18 H 2.458077 4.268869 3.427832 4.079446 3.898111 19 O 3.069510 4.539871 1.392859 2.109942 2.259511 20 O 4.540048 3.069212 2.259517 3.257700 1.392874 21 C 4.312237 4.312012 2.244496 3.161846 2.244515 22 H 5.128096 5.127845 2.863080 3.563110 2.863117 23 H 4.651113 4.650911 3.089303 4.046443 3.089306 16 17 18 19 20 16 H 0.000000 17 H 4.079364 0.000000 18 H 4.831960 2.490683 0.000000 19 O 3.257666 4.010736 3.223022 0.000000 20 O 2.109957 3.222852 4.010786 2.288079 0.000000 21 C 3.161847 3.831306 3.831416 1.420504 1.420534 22 H 3.563113 4.889028 4.889143 2.074939 2.074984 23 H 4.046440 3.609276 3.609390 2.062522 2.062519 21 22 23 21 C 0.000000 22 H 1.104529 0.000000 23 H 1.093567 1.806991 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 0.813706 0.705658 1.466778 2 6 0 1.102774 1.366381 0.286971 3 6 0 1.102985 -1.366408 0.286912 4 6 0 0.813792 -0.705779 1.466734 5 6 0 2.082665 0.778912 -0.707416 6 1 0 1.882656 1.171852 -1.713350 7 1 0 3.087696 1.140030 -0.449153 8 6 0 2.082782 -0.778749 -0.707448 9 1 0 1.882851 -1.171687 -1.713398 10 1 0 3.087868 -1.139718 -0.449185 11 1 0 0.964186 -2.445357 0.238280 12 1 0 0.963860 2.445319 0.238412 13 6 0 -0.755840 -0.691670 -0.889917 14 1 0 -0.450617 -1.346179 -1.694830 15 6 0 -0.755816 0.691729 -0.889807 16 1 0 -0.450640 1.346303 -1.694689 17 1 0 0.370436 1.245230 2.299911 18 1 0 0.370586 -1.245453 2.299836 19 8 0 -1.797197 -1.144058 -0.083085 20 8 0 -1.797196 1.144021 -0.082924 21 6 0 -2.587566 -0.000057 0.207451 22 1 0 -3.494587 -0.000035 -0.422865 23 1 0 -2.856053 -0.000110 1.267547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534319 0.9990351 0.9274134 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1437678736 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_endo\aoz15_TS_endo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000200 -0.000013 -0.000028 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586539 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000256 -0.000000419 -0.000000477 2 6 -0.000002129 -0.000000417 0.000001033 3 6 0.000000143 0.000000283 0.000001660 4 6 0.000000836 0.000000495 -0.000001796 5 6 0.000000844 -0.000000341 -0.000001591 6 1 0.000000702 -0.000000086 -0.000001004 7 1 0.000000270 -0.000000024 -0.000001427 8 6 0.000000678 0.000000004 -0.000001109 9 1 0.000001348 -0.000000363 -0.000001024 10 1 0.000000393 0.000000397 -0.000001878 11 1 -0.000000273 0.000000086 0.000000167 12 1 -0.000000824 -0.000000168 0.000000584 13 6 0.000002438 -0.000002728 0.000000339 14 1 -0.000000030 -0.000000910 0.000000208 15 6 0.000005603 0.000000670 -0.000001543 16 1 0.000001246 -0.000000021 0.000000005 17 1 -0.000001052 0.000000237 -0.000000224 18 1 -0.000000910 -0.000000010 -0.000000222 19 8 -0.000007333 0.000008721 0.000003026 20 8 0.000001042 0.000007225 -0.000000836 21 6 -0.000002548 -0.000011730 0.000000845 22 1 0.000000893 -0.000002727 0.000002909 23 1 -0.000001080 0.000001827 0.000002354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011730 RMS 0.000002544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007344 RMS 0.000001317 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00032 0.00190 0.00352 0.00532 Eigenvalues --- 0.01346 0.01443 0.01497 0.01603 0.02302 Eigenvalues --- 0.02437 0.02548 0.02813 0.03212 0.03523 Eigenvalues --- 0.03628 0.04079 0.04362 0.04652 0.05167 Eigenvalues --- 0.05192 0.05467 0.06983 0.07206 0.07497 Eigenvalues --- 0.07508 0.07957 0.08524 0.09168 0.09527 Eigenvalues --- 0.09646 0.10188 0.10659 0.10997 0.11804 Eigenvalues --- 0.11868 0.12673 0.14572 0.18602 0.18948 Eigenvalues --- 0.23135 0.25511 0.25859 0.25893 0.28657 Eigenvalues --- 0.29263 0.29885 0.30410 0.31511 0.31912 Eigenvalues --- 0.31969 0.32763 0.33982 0.35265 0.35273 Eigenvalues --- 0.35974 0.36066 0.37379 0.38793 0.39108 Eigenvalues --- 0.41578 0.41607 0.43841 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56427 0.55865 0.17634 -0.17346 -0.15577 D76 R18 D29 D1 D35 1 0.15290 -0.12335 -0.11883 0.11662 0.11327 RFO step: Lambda0=1.007890507D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023117 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00001 0.00001 2.61307 R2 2.66723 0.00000 0.00000 0.00000 -0.00001 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34814 0.00000 0.00000 -0.00003 -0.00003 4.34811 R7 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R8 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34860 0.00000 0.00000 -0.00003 -0.00003 4.34857 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07553 0.00000 0.00000 0.00001 0.00001 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R18 2.61425 0.00000 0.00000 0.00000 0.00000 2.61424 R19 2.63212 0.00000 0.00000 -0.00003 -0.00003 2.63209 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63215 0.00000 0.00000 -0.00001 -0.00001 2.63214 R22 2.68436 0.00001 0.00000 0.00010 0.00010 2.68447 R23 2.68442 -0.00001 0.00000 -0.00008 -0.00008 2.68434 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 A1 2.06893 0.00000 0.00000 -0.00002 -0.00002 2.06891 A2 2.09668 0.00000 0.00000 0.00002 0.00002 2.09670 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09025 A4 2.10606 0.00000 0.00000 -0.00005 -0.00005 2.10601 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07696 A6 1.69855 0.00000 0.00000 0.00002 0.00002 1.69856 A7 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A8 1.64395 0.00000 0.00000 0.00009 0.00009 1.64403 A9 1.73622 0.00000 0.00000 -0.00001 -0.00001 1.73621 A10 2.10607 0.00000 0.00000 0.00005 0.00005 2.10613 A11 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A12 1.69846 0.00000 0.00000 -0.00002 -0.00002 1.69845 A13 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A14 1.64390 0.00000 0.00000 -0.00007 -0.00007 1.64382 A15 1.73628 0.00000 0.00000 0.00003 0.00003 1.73630 A16 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 -0.00002 -0.00002 2.09666 A19 1.92274 0.00000 0.00000 0.00002 0.00002 1.92276 A20 1.88597 0.00000 0.00000 -0.00004 -0.00004 1.88593 A21 1.96918 0.00000 0.00000 0.00001 0.00001 1.96918 A22 1.83825 0.00000 0.00000 0.00001 0.00001 1.83826 A23 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A24 1.90562 0.00000 0.00000 -0.00001 -0.00001 1.90562 A25 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A26 1.92275 0.00000 0.00000 -0.00003 -0.00003 1.92272 A27 1.88596 0.00000 0.00000 0.00004 0.00004 1.88600 A28 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A29 1.90562 0.00000 0.00000 0.00001 0.00001 1.90563 A30 1.83824 0.00000 0.00000 -0.00001 -0.00001 1.83823 A31 1.54599 0.00000 0.00000 -0.00003 -0.00003 1.54595 A32 1.86833 0.00000 0.00000 -0.00001 -0.00001 1.86832 A33 1.78488 0.00000 0.00000 0.00004 0.00004 1.78492 A34 2.22093 0.00000 0.00000 -0.00003 -0.00003 2.22090 A35 2.03264 0.00000 0.00000 0.00000 0.00000 2.03265 A36 1.90155 0.00000 0.00000 0.00003 0.00003 1.90158 A37 1.86843 0.00000 0.00000 0.00001 0.00001 1.86844 A38 1.54602 0.00000 0.00000 0.00009 0.00009 1.54611 A39 1.78486 0.00000 0.00000 -0.00005 -0.00005 1.78481 A40 2.22087 0.00000 0.00000 0.00001 0.00001 2.22088 A41 1.90155 0.00000 0.00000 -0.00001 -0.00001 1.90154 A42 2.03264 0.00000 0.00000 -0.00004 -0.00004 2.03261 A43 1.84720 0.00000 0.00000 0.00001 0.00001 1.84721 A44 1.84718 0.00000 0.00000 0.00008 0.00008 1.84726 A45 1.87259 0.00000 0.00000 0.00002 0.00002 1.87261 A46 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A47 1.91223 0.00000 0.00000 -0.00006 -0.00006 1.91216 A48 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91794 A49 1.91219 0.00000 0.00000 0.00006 0.00006 1.91224 A50 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93004 D1 -0.58099 0.00000 0.00000 -0.00006 -0.00006 -0.58105 D2 2.98724 0.00000 0.00000 0.00004 0.00004 2.98728 D3 1.15236 0.00000 0.00000 0.00004 0.00004 1.15240 D4 2.81017 0.00000 0.00000 -0.00008 -0.00008 2.81010 D5 0.09522 0.00000 0.00000 0.00002 0.00002 0.09524 D6 -1.73966 0.00000 0.00000 0.00002 0.00002 -1.73964 D7 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00006 D8 -2.89296 0.00000 0.00000 -0.00008 -0.00008 -2.89305 D9 2.89300 0.00000 0.00000 -0.00008 -0.00008 2.89292 D10 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D11 2.72543 0.00000 0.00000 0.00041 0.00041 2.72584 D12 -1.55808 0.00000 0.00000 0.00041 0.00041 -1.55767 D13 0.55049 0.00000 0.00000 0.00038 0.00038 0.55087 D14 -0.83041 0.00000 0.00000 0.00031 0.00031 -0.83010 D15 1.16927 0.00000 0.00000 0.00032 0.00032 1.16958 D16 -3.00535 0.00000 0.00000 0.00029 0.00029 -3.00507 D17 0.96146 0.00000 0.00000 0.00034 0.00034 0.96181 D18 2.96114 0.00000 0.00000 0.00035 0.00035 2.96149 D19 -1.21348 0.00000 0.00000 0.00032 0.00032 -1.21316 D20 -0.99650 0.00000 0.00000 0.00015 0.00015 -0.99635 D21 3.03989 0.00000 0.00000 0.00011 0.00011 3.04000 D22 1.00147 0.00000 0.00000 0.00013 0.00013 1.00160 D23 1.12707 0.00000 0.00000 0.00012 0.00012 1.12718 D24 -1.11972 0.00000 0.00000 0.00007 0.00007 -1.11965 D25 3.12505 0.00000 0.00000 0.00009 0.00009 3.12514 D26 -3.11066 0.00000 0.00000 0.00015 0.00015 -3.11051 D27 0.92574 0.00000 0.00000 0.00010 0.00010 0.92584 D28 -1.11268 0.00000 0.00000 0.00012 0.00012 -1.11256 D29 0.58093 0.00000 0.00000 -0.00005 -0.00005 0.58088 D30 -2.81020 0.00000 0.00000 -0.00006 -0.00006 -2.81026 D31 -2.98722 0.00000 0.00000 0.00002 0.00002 -2.98719 D32 -0.09516 0.00000 0.00000 0.00001 0.00001 -0.09515 D33 -1.15232 0.00000 0.00000 0.00004 0.00004 -1.15227 D34 1.73974 0.00000 0.00000 0.00002 0.00002 1.73977 D35 -0.55046 0.00000 0.00000 0.00037 0.00037 -0.55009 D36 -2.72543 0.00000 0.00000 0.00040 0.00040 -2.72503 D37 1.55809 0.00000 0.00000 0.00041 0.00041 1.55849 D38 3.00530 0.00000 0.00000 0.00030 0.00030 3.00560 D39 0.83033 0.00000 0.00000 0.00033 0.00033 0.83066 D40 -1.16934 0.00000 0.00000 0.00034 0.00034 -1.16900 D41 1.21338 0.00000 0.00000 0.00031 0.00031 1.21369 D42 -0.96158 0.00000 0.00000 0.00034 0.00034 -0.96124 D43 -2.96125 0.00000 0.00000 0.00035 0.00035 -2.96090 D44 -3.03986 0.00000 0.00000 0.00011 0.00011 -3.03975 D45 0.99650 0.00000 0.00000 0.00016 0.00016 0.99666 D46 -1.00145 0.00000 0.00000 0.00011 0.00011 -1.00135 D47 1.11976 0.00000 0.00000 0.00007 0.00007 1.11983 D48 -1.12706 0.00000 0.00000 0.00012 0.00012 -1.12694 D49 -3.12501 0.00000 0.00000 0.00007 0.00007 -3.12494 D50 -0.92571 0.00000 0.00000 0.00009 0.00009 -0.92561 D51 3.11066 0.00000 0.00000 0.00014 0.00014 3.11080 D52 1.11270 0.00000 0.00000 0.00009 0.00009 1.11280 D53 0.00000 0.00000 0.00000 -0.00050 -0.00050 -0.00050 D54 2.16733 0.00000 0.00000 -0.00054 -0.00054 2.16679 D55 -2.09731 0.00000 0.00000 -0.00055 -0.00055 -2.09786 D56 -2.16731 0.00000 0.00000 -0.00053 -0.00053 -2.16785 D57 0.00002 0.00000 0.00000 -0.00058 -0.00058 -0.00056 D58 2.01856 0.00000 0.00000 -0.00059 -0.00059 2.01798 D59 2.09732 0.00000 0.00000 -0.00055 -0.00055 2.09677 D60 -2.01853 0.00000 0.00000 -0.00059 -0.00059 -2.01912 D61 0.00001 0.00000 0.00000 -0.00060 -0.00060 -0.00058 D62 0.00000 0.00000 0.00000 -0.00018 -0.00018 -0.00018 D63 1.77284 0.00000 0.00000 -0.00005 -0.00005 1.77280 D64 -1.91800 0.00000 0.00000 -0.00013 -0.00013 -1.91812 D65 -1.77274 0.00000 0.00000 -0.00012 -0.00012 -1.77286 D66 0.00011 0.00000 0.00000 0.00002 0.00002 0.00012 D67 2.59245 0.00000 0.00000 -0.00006 -0.00006 2.59239 D68 1.91796 0.00000 0.00000 -0.00013 -0.00013 1.91784 D69 -2.59238 0.00000 0.00000 0.00001 0.00001 -2.59237 D70 -0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00010 D71 2.16078 0.00000 0.00000 -0.00018 -0.00018 2.16060 D72 -2.47167 0.00000 0.00000 -0.00020 -0.00020 -2.47186 D73 0.18733 0.00000 0.00000 -0.00020 -0.00020 0.18713 D74 -2.16083 0.00000 0.00000 0.00032 0.00032 -2.16052 D75 -0.18728 0.00000 0.00000 0.00030 0.00030 -0.18698 D76 2.47158 0.00000 0.00000 0.00024 0.00024 2.47182 D77 -0.30168 0.00000 0.00000 0.00039 0.00039 -0.30128 D78 1.78300 0.00000 0.00000 0.00040 0.00040 1.78340 D79 -2.37626 0.00000 0.00000 0.00035 0.00035 -2.37591 D80 0.30165 0.00000 0.00000 -0.00043 -0.00043 0.30123 D81 -1.78301 0.00000 0.00000 -0.00046 -0.00046 -1.78347 D82 2.37626 0.00000 0.00000 -0.00046 -0.00046 2.37580 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001123 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-2.702840D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,15) 2.3009 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 2.3012 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0983 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,8) 1.5577 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0983 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0987 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(13,15) 1.3834 -DE/DX = 0.0 ! ! R19 R(13,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R21 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5409 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.131 -DE/DX = 0.0 ! ! A3 A(4,1,17) 119.7621 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.6685 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0007 -DE/DX = 0.0 ! ! A6 A(1,2,15) 97.3195 -DE/DX = 0.0 ! ! A7 A(5,2,12) 115.9483 -DE/DX = 0.0 ! ! A8 A(5,2,15) 94.1912 -DE/DX = 0.0 ! ! A9 A(12,2,15) 99.4778 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.669 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0013 -DE/DX = 0.0 ! ! A12 A(4,3,13) 97.3149 -DE/DX = 0.0 ! ! A13 A(8,3,11) 115.9489 -DE/DX = 0.0 ! ! A14 A(8,3,13) 94.1884 -DE/DX = 0.0 ! ! A15 A(11,3,13) 99.4813 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5417 -DE/DX = 0.0 ! ! A17 A(1,4,18) 119.7618 -DE/DX = 0.0 ! ! A18 A(3,4,18) 120.1309 -DE/DX = 0.0 ! ! A19 A(2,5,6) 110.1647 -DE/DX = 0.0 ! ! A20 A(2,5,7) 108.0582 -DE/DX = 0.0 ! ! A21 A(2,5,8) 112.8254 -DE/DX = 0.0 ! ! A22 A(6,5,7) 105.3238 -DE/DX = 0.0 ! ! A23 A(6,5,8) 110.9627 -DE/DX = 0.0 ! ! A24 A(7,5,8) 109.1842 -DE/DX = 0.0 ! ! A25 A(3,8,5) 112.8256 -DE/DX = 0.0 ! ! A26 A(3,8,9) 110.1652 -DE/DX = 0.0 ! ! A27 A(3,8,10) 108.0577 -DE/DX = 0.0 ! ! A28 A(5,8,9) 110.9631 -DE/DX = 0.0 ! ! A29 A(5,8,10) 109.1837 -DE/DX = 0.0 ! ! A30 A(9,8,10) 105.3236 -DE/DX = 0.0 ! ! A31 A(3,13,14) 88.5785 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.0472 -DE/DX = 0.0 ! ! A33 A(3,13,19) 102.2661 -DE/DX = 0.0 ! ! A34 A(14,13,15) 127.2501 -DE/DX = 0.0 ! ! A35 A(14,13,19) 116.4619 -DE/DX = 0.0 ! ! A36 A(15,13,19) 108.9509 -DE/DX = 0.0 ! ! A37 A(2,15,13) 107.0534 -DE/DX = 0.0 ! ! A38 A(2,15,16) 88.5805 -DE/DX = 0.0 ! ! A39 A(2,15,20) 102.2651 -DE/DX = 0.0 ! ! A40 A(13,15,16) 127.2465 -DE/DX = 0.0 ! ! A41 A(13,15,20) 108.9505 -DE/DX = 0.0 ! ! A42 A(16,15,20) 116.4618 -DE/DX = 0.0 ! ! A43 A(13,19,21) 105.8365 -DE/DX = 0.0 ! ! A44 A(15,20,21) 105.8354 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2915 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8893 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5625 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8909 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5602 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5843 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -33.2884 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 171.156 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 66.0253 -DE/DX = 0.0 ! ! D4 D(17,1,2,5) 161.0111 -DE/DX = 0.0 ! ! D5 D(17,1,2,12) 5.4556 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) -99.6752 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0024 -DE/DX = 0.0 ! ! D8 D(2,1,4,18) -165.7545 -DE/DX = 0.0 ! ! D9 D(17,1,4,3) 165.7569 -DE/DX = 0.0 ! ! D10 D(17,1,4,18) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 156.1558 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -89.2715 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 31.5406 -DE/DX = 0.0 ! ! D14 D(12,2,5,6) -47.5788 -DE/DX = 0.0 ! ! D15 D(12,2,5,7) 66.994 -DE/DX = 0.0 ! ! D16 D(12,2,5,8) -172.194 -DE/DX = 0.0 ! ! D17 D(15,2,5,6) 55.0878 -DE/DX = 0.0 ! ! D18 D(15,2,5,7) 169.6606 -DE/DX = 0.0 ! ! D19 D(15,2,5,8) -69.5274 -DE/DX = 0.0 ! ! D20 D(1,2,15,13) -57.0955 -DE/DX = 0.0 ! ! D21 D(1,2,15,16) 174.1728 -DE/DX = 0.0 ! ! D22 D(1,2,15,20) 57.3802 -DE/DX = 0.0 ! ! D23 D(5,2,15,13) 64.5762 -DE/DX = 0.0 ! ! D24 D(5,2,15,16) -64.1555 -DE/DX = 0.0 ! ! D25 D(5,2,15,20) 179.0519 -DE/DX = 0.0 ! ! D26 D(12,2,15,13) -178.2276 -DE/DX = 0.0 ! ! D27 D(12,2,15,16) 53.0407 -DE/DX = 0.0 ! ! D28 D(12,2,15,20) -63.7519 -DE/DX = 0.0 ! ! D29 D(8,3,4,1) 33.2848 -DE/DX = 0.0 ! ! D30 D(8,3,4,18) -161.0124 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) -171.1549 -DE/DX = 0.0 ! ! D32 D(11,3,4,18) -5.4521 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -66.0228 -DE/DX = 0.0 ! ! D34 D(13,3,4,18) 99.68 -DE/DX = 0.0 ! ! D35 D(4,3,8,5) -31.5393 -DE/DX = 0.0 ! ! D36 D(4,3,8,9) -156.1556 -DE/DX = 0.0 ! ! D37 D(4,3,8,10) 89.2719 -DE/DX = 0.0 ! ! D38 D(11,3,8,5) 172.1908 -DE/DX = 0.0 ! ! D39 D(11,3,8,9) 47.5745 -DE/DX = 0.0 ! ! D40 D(11,3,8,10) -66.9981 -DE/DX = 0.0 ! ! D41 D(13,3,8,5) 69.5215 -DE/DX = 0.0 ! ! D42 D(13,3,8,9) -55.0947 -DE/DX = 0.0 ! ! D43 D(13,3,8,10) -169.6673 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) -174.1713 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) 57.0953 -DE/DX = 0.0 ! ! D46 D(4,3,13,19) -57.3789 -DE/DX = 0.0 ! ! D47 D(8,3,13,14) 64.1578 -DE/DX = 0.0 ! ! D48 D(8,3,13,15) -64.5757 -DE/DX = 0.0 ! ! D49 D(8,3,13,19) -179.0499 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -53.039 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 178.2275 -DE/DX = 0.0 ! ! D52 D(11,3,13,19) 63.7533 -DE/DX = 0.0 ! ! D53 D(2,5,8,3) -0.0001 -DE/DX = 0.0 ! ! D54 D(2,5,8,9) 124.1789 -DE/DX = 0.0 ! ! D55 D(2,5,8,10) -120.1669 -DE/DX = 0.0 ! ! D56 D(6,5,8,3) -124.178 -DE/DX = 0.0 ! ! D57 D(6,5,8,9) 0.001 -DE/DX = 0.0 ! ! D58 D(6,5,8,10) 115.6552 -DE/DX = 0.0 ! ! D59 D(7,5,8,3) 120.1676 -DE/DX = 0.0 ! ! D60 D(7,5,8,9) -115.6534 -DE/DX = 0.0 ! ! D61 D(7,5,8,10) 0.0007 -DE/DX = 0.0 ! ! D62 D(3,13,15,2) -0.0001 -DE/DX = 0.0 ! ! D63 D(3,13,15,16) 101.5765 -DE/DX = 0.0 ! ! D64 D(3,13,15,20) -109.8931 -DE/DX = 0.0 ! ! D65 D(14,13,15,2) -101.5705 -DE/DX = 0.0 ! ! D66 D(14,13,15,16) 0.0061 -DE/DX = 0.0 ! ! D67 D(14,13,15,20) 148.5365 -DE/DX = 0.0 ! ! D68 D(19,13,15,2) 109.8913 -DE/DX = 0.0 ! ! D69 D(19,13,15,16) -148.5322 -DE/DX = 0.0 ! ! D70 D(19,13,15,20) -0.0018 -DE/DX = 0.0 ! ! D71 D(3,13,19,21) 123.8033 -DE/DX = 0.0 ! ! D72 D(14,13,19,21) -141.6161 -DE/DX = 0.0 ! ! D73 D(15,13,19,21) 10.7334 -DE/DX = 0.0 ! ! D74 D(2,15,20,21) -123.8066 -DE/DX = 0.0 ! ! D75 D(13,15,20,21) -10.7303 -DE/DX = 0.0 ! ! D76 D(16,15,20,21) 141.611 -DE/DX = 0.0 ! ! D77 D(13,19,21,20) -17.2847 -DE/DX = 0.0 ! ! D78 D(13,19,21,22) 102.1586 -DE/DX = 0.0 ! ! D79 D(13,19,21,23) -136.1495 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) 17.2835 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -102.1588 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) 136.1499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785118 -0.704895 1.529615 2 6 0 -1.107481 -1.366388 0.358902 3 6 0 -1.108272 1.366400 0.357212 4 6 0 -0.785504 0.706542 1.528728 5 6 0 -2.115378 -0.779711 -0.607568 6 1 0 -1.943973 -1.173222 -1.618547 7 1 0 -3.112581 -1.140869 -0.320611 8 6 0 -2.115826 0.777949 -0.608530 9 1 0 -1.944666 1.170317 -1.619994 10 1 0 -3.113237 1.138879 -0.322005 11 1 0 -0.971140 2.445346 0.304005 12 1 0 -0.969775 -2.445328 0.307059 13 6 0 0.716478 0.691312 -0.871598 14 1 0 0.388349 1.345275 -1.667899 15 6 0 0.716750 -0.692086 -0.870659 16 1 0 0.388946 -1.347207 -1.666145 17 1 0 -0.318220 -1.243876 2.350129 18 1 0 -0.318899 1.246806 2.348565 19 8 0 1.780263 1.144391 -0.094978 20 8 0 1.780750 -1.143687 -0.093447 21 6 0 2.578816 0.000720 0.173648 22 1 0 3.467545 0.000493 -0.482206 23 1 0 2.877342 0.001466 1.225680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401921 2.732789 0.000000 4 C 1.411438 2.401916 1.382766 0.000000 5 C 2.518480 1.514632 2.559464 2.922546 0.000000 6 H 3.387212 2.155769 3.324410 3.844594 1.098321 7 H 3.005079 2.129090 3.280716 3.499753 1.098723 8 C 2.922546 2.559466 1.514627 2.518477 1.557661 9 H 3.844608 3.324422 2.155770 3.387210 2.203806 10 H 3.499734 3.280709 2.129081 3.005074 2.181343 11 H 3.385373 3.814567 1.088926 2.134911 3.541362 12 H 2.134912 1.088927 3.814573 3.385368 2.218835 13 C 3.157533 3.012489 2.301180 2.831563 3.202036 14 H 3.975465 3.701155 2.518212 3.464727 3.450872 15 C 2.831446 2.300939 3.012596 3.157528 2.845671 16 H 3.464660 2.518030 3.701256 3.975478 2.777458 17 H 1.087077 2.145443 3.377787 2.167299 3.491876 18 H 2.167297 3.377781 2.145437 1.087078 4.009094 19 O 3.555326 3.853451 2.932132 3.067783 4.375036 20 O 3.067662 2.931909 3.853580 3.555342 3.946722 21 C 3.694942 3.935999 3.936165 3.695007 4.822326 22 H 4.757115 4.848370 4.848549 4.757183 5.638569 23 H 3.742317 4.301295 4.301441 3.742380 5.375713 6 7 8 9 10 6 H 0.000000 7 H 1.746805 0.000000 8 C 2.203800 2.181348 0.000000 9 H 2.343539 2.897240 1.098321 0.000000 10 H 2.897241 2.279748 1.098725 1.746804 0.000000 11 H 4.211490 4.223370 2.218837 2.505040 2.585986 12 H 2.505050 2.585963 3.541363 4.211512 4.223350 13 C 3.333530 4.280440 2.845814 2.805571 3.894751 14 H 3.432927 4.500290 2.777591 2.340057 3.757012 15 C 2.805401 3.894577 3.202062 3.333644 4.280450 16 H 2.339882 3.756824 3.450901 3.433045 4.500291 17 H 4.289342 3.866771 4.009093 4.922960 4.542020 18 H 4.922944 4.542043 3.491874 4.289339 3.866771 19 O 4.643547 5.404928 3.946837 4.025101 4.898766 20 O 4.024968 4.898602 4.375077 4.643672 5.404947 21 C 5.004571 5.825764 4.822401 5.004698 5.825852 22 H 5.652735 6.680335 5.638655 5.652882 6.680440 23 H 5.719668 6.290876 5.375776 5.719775 6.290951 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.703097 3.751159 0.000000 14 H 2.635674 4.484822 1.081402 0.000000 15 C 3.751306 2.702821 1.383399 2.212302 0.000000 16 H 4.484951 2.635437 2.212270 2.692482 1.081404 17 H 4.268875 2.458078 3.898087 4.831924 3.427697 18 H 2.458077 4.268869 3.427832 4.079446 3.898111 19 O 3.069510 4.539871 1.392859 2.109942 2.259511 20 O 4.540048 3.069212 2.259517 3.257700 1.392874 21 C 4.312237 4.312012 2.244496 3.161846 2.244515 22 H 5.128096 5.127845 2.863080 3.563110 2.863117 23 H 4.651113 4.650911 3.089303 4.046443 3.089306 16 17 18 19 20 16 H 0.000000 17 H 4.079364 0.000000 18 H 4.831960 2.490683 0.000000 19 O 3.257666 4.010736 3.223022 0.000000 20 O 2.109957 3.222852 4.010786 2.288079 0.000000 21 C 3.161847 3.831306 3.831416 1.420504 1.420534 22 H 3.563113 4.889028 4.889143 2.074939 2.074984 23 H 4.046440 3.609276 3.609390 2.062522 2.062519 21 22 23 21 C 0.000000 22 H 1.104529 0.000000 23 H 1.093567 1.806991 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 0.813706 0.705658 1.466778 2 6 0 1.102774 1.366381 0.286971 3 6 0 1.102985 -1.366408 0.286912 4 6 0 0.813792 -0.705779 1.466734 5 6 0 2.082665 0.778912 -0.707416 6 1 0 1.882656 1.171852 -1.713350 7 1 0 3.087696 1.140030 -0.449153 8 6 0 2.082782 -0.778749 -0.707448 9 1 0 1.882851 -1.171687 -1.713398 10 1 0 3.087868 -1.139718 -0.449185 11 1 0 0.964186 -2.445357 0.238280 12 1 0 0.963860 2.445319 0.238412 13 6 0 -0.755840 -0.691670 -0.889917 14 1 0 -0.450617 -1.346179 -1.694830 15 6 0 -0.755816 0.691729 -0.889807 16 1 0 -0.450640 1.346303 -1.694689 17 1 0 0.370436 1.245230 2.299911 18 1 0 0.370586 -1.245453 2.299836 19 8 0 -1.797197 -1.144058 -0.083085 20 8 0 -1.797196 1.144021 -0.082924 21 6 0 -2.587566 -0.000057 0.207451 22 1 0 -3.494587 -0.000035 -0.422865 23 1 0 -2.856053 -0.000110 1.267547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534319 0.9990351 0.9274134 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07613 1.12041 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31431 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56389 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64404 1.67982 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02323 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18120 2.18369 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27826 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76757 2.80345 2.88869 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01185 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 3 2PX 0.00003 -0.00006 0.00004 0.00009 0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00081 -0.00053 0.00056 0.00021 0.00042 7 3PX -0.00007 0.00007 -0.00004 -0.00015 -0.00041 8 3PY -0.00024 0.00016 0.00012 -0.00018 -0.00110 9 3PZ -0.00024 0.00023 -0.00013 -0.00010 0.00054 10 4XX -0.00005 0.00007 -0.00003 -0.00015 -0.00015 11 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 13 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 14 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 15 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 16 2 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00005 -0.00013 0.00008 -0.00040 -0.00093 18 2PX 0.00000 -0.00005 -0.00004 0.00006 0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 20 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00052 0.00090 -0.00054 0.00143 0.00418 22 3PX 0.00003 0.00014 0.00018 -0.00077 -0.00117 23 3PY 0.00023 -0.00035 0.00038 -0.00028 -0.00133 24 3PZ 0.00000 -0.00032 -0.00029 -0.00005 0.00027 25 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 29 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 30 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00013 -0.00003 0.00008 -0.00040 0.00093 33 2PX -0.00004 -0.00002 -0.00004 0.00006 -0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 36 3S 0.00103 0.00009 -0.00054 0.00143 -0.00418 37 3PX 0.00010 0.00011 0.00018 -0.00077 0.00116 38 3PY 0.00042 0.00001 -0.00038 0.00028 -0.00133 39 3PZ -0.00026 -0.00018 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 44 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 45 4YZ -0.00002 -0.00002 -0.00002 0.00000 0.00001 46 4 C 1S 0.00003 0.00000 -0.00001 -0.00016 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22 H 1S 0.04236 0.02813 0.00000 0.01373 0.00400 187 2S 0.02201 0.01756 0.00000 0.00990 0.00634 188 23 H 1S 0.03952 0.00464 0.00000 0.04426 -0.00138 189 2S 0.02207 0.00352 0.00000 0.03579 -0.00403 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00044 0.00000 0.00467 0.00000 187 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00139 0.00000 189 2S -0.00220 0.00714 0.00000 0.00042 0.00000 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.12519 0.21157 188 23 H 1S -0.00071 -0.01252 0.22384 189 2S -0.01130 -0.04312 0.11188 0.15546 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49775 7 3PX 0.40282 8 3PY 0.20002 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60225 19 2PY 0.72574 20 2PZ 0.69718 21 3S 0.58679 22 3PX 0.33971 23 3PY 0.24544 24 3PZ 0.24617 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72574 35 2PZ 0.69718 36 3S 0.58678 37 3PX 0.33973 38 3PY 0.24542 39 3PZ 0.24617 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60695 49 2PY 0.74878 50 2PZ 0.72129 51 3S 0.49775 52 3PX 0.40282 53 3PY 0.20002 54 3PZ 0.21532 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00313 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70887 64 2PY 0.68425 65 2PZ 0.71024 66 3S 0.58576 67 3PX 0.31162 68 3PY 0.27243 69 3PZ 0.30475 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00536 75 4YZ 0.00752 76 6 H 1S 0.53342 77 2S 0.33924 78 7 H 1S 0.52925 79 2S 0.32172 80 8 C 1S 1.99218 81 2S 0.68146 82 2PX 0.70886 83 2PY 0.68425 84 2PZ 0.71024 85 3S 0.58577 86 3PX 0.31163 87 3PY 0.27242 88 3PZ 0.30475 89 4XX 0.00442 90 4YY -0.00230 91 4ZZ 0.00462 92 4XY 0.00713 93 4XZ 0.00535 94 4YZ 0.00752 95 9 H 1S 0.53342 96 2S 0.33923 97 10 H 1S 0.52925 98 2S 0.32172 99 11 H 1S 0.53316 100 2S 0.34212 101 12 H 1S 0.53316 102 2S 0.34211 103 13 C 1S 1.99220 104 2S 0.70368 105 2PX 0.60645 106 2PY 0.75457 107 2PZ 0.64391 108 3S 0.48906 109 3PX 0.27374 110 3PY 0.17607 111 3PZ 0.24779 112 4XX -0.00674 113 4YY 0.00492 114 4ZZ -0.00147 115 4XY 0.01211 116 4XZ 0.01183 117 4YZ 0.01347 118 14 H 1S 0.52886 119 2S 0.31107 120 15 C 1S 1.99220 121 2S 0.70368 122 2PX 0.60644 123 2PY 0.75458 124 2PZ 0.64391 125 3S 0.48908 126 3PX 0.27374 127 3PY 0.17608 128 3PZ 0.24779 129 4XX -0.00674 130 4YY 0.00492 131 4ZZ -0.00147 132 4XY 0.01211 133 4XZ 0.01183 134 4YZ 0.01347 135 16 H 1S 0.52886 136 2S 0.31107 137 17 H 1S 0.53326 138 2S 0.34344 139 18 H 1S 0.53326 140 2S 0.34344 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90460 144 2PY 0.96626 145 2PZ 1.04403 146 3S 1.01130 147 3PX 0.48631 148 3PY 0.56110 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90460 159 2PY 0.96624 160 2PZ 1.04403 161 3S 1.01132 162 3PX 0.48632 163 3PY 0.56110 164 3PZ 0.60068 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00583 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67630 174 2PY 0.53364 175 2PZ 0.77484 176 3S 0.44897 177 3PX 0.18878 178 3PY 0.10122 179 3PZ 0.28847 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01633 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863749 0.567558 -0.040454 0.513834 -0.024795 0.003490 2 C 0.567558 4.996762 -0.023077 -0.040450 0.371234 -0.037711 3 C -0.040454 -0.023077 4.996726 0.567575 -0.035091 0.001629 4 C 0.513834 -0.040450 0.567575 4.863717 -0.030117 0.000899 5 C -0.024795 0.371234 -0.035091 -0.030117 5.075095 0.356909 6 H 0.003490 -0.037711 0.001629 0.000899 0.356909 0.625248 7 H -0.005806 -0.034287 0.002205 0.001827 0.368642 -0.043449 8 C -0.030117 -0.035090 0.371244 -0.024797 0.329146 -0.028745 9 H 0.000899 0.001629 -0.037706 0.003489 -0.028744 -0.011487 10 H 0.001827 0.002205 -0.034292 -0.005806 -0.035155 0.004711 11 H 0.007059 0.000197 0.361729 -0.038390 0.005215 -0.000165 12 H -0.038390 0.361728 0.000197 0.007059 -0.053191 -0.001211 13 C -0.027139 -0.005099 0.108659 -0.014269 -0.008677 0.000464 14 H 0.001155 0.001566 -0.025380 -0.000242 0.000177 -0.000511 15 C -0.014284 0.108681 -0.005093 -0.027133 -0.016337 -0.005289 16 H -0.000241 -0.025393 0.001566 0.001155 -0.002067 0.007915 17 H 0.366954 -0.049076 0.005863 -0.050069 0.005622 -0.000185 18 H -0.050070 0.005863 -0.049076 0.366953 -0.000116 0.000016 19 O 0.002495 -0.000063 -0.020435 0.001625 0.000172 -0.000004 20 O 0.001625 -0.020445 -0.000063 0.002493 0.000367 0.000142 21 C 0.002094 0.001062 0.001061 0.002093 0.000003 -0.000011 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000003 0.000001 23 H -0.000027 0.000223 0.000223 -0.000026 -0.000003 -0.000001 7 8 9 10 11 12 1 C -0.005806 -0.030117 0.000899 0.001827 0.007059 -0.038390 2 C -0.034287 -0.035090 0.001629 0.002205 0.000197 0.361728 3 C 0.002205 0.371244 -0.037706 -0.034292 0.361729 0.000197 4 C 0.001827 -0.024797 0.003489 -0.005806 -0.038390 0.007059 5 C 0.368642 0.329146 -0.028744 -0.035155 0.005215 -0.053191 6 H -0.043449 -0.028745 -0.011487 0.004711 -0.000165 -0.001211 7 H 0.601468 -0.035153 0.004711 -0.010679 -0.000109 -0.000542 8 C -0.035153 5.075073 0.356911 0.368645 -0.053192 0.005215 9 H 0.004711 0.356911 0.625242 -0.043450 -0.001212 -0.000165 10 H -0.010679 0.368645 -0.043450 0.601473 -0.000542 -0.000109 11 H -0.000109 -0.053192 -0.001212 -0.000542 0.610155 -0.000003 12 H -0.000542 0.005215 -0.000165 -0.000109 -0.000003 0.610153 13 C 0.000388 -0.016323 -0.005288 0.002106 -0.008922 0.000945 14 H 0.000014 -0.002065 0.007911 -0.000275 0.000007 -0.000045 15 C 0.002107 -0.008675 0.000463 0.000388 0.000944 -0.008928 16 H -0.000275 0.000177 -0.000511 0.000014 -0.000045 0.000006 17 H -0.000064 -0.000116 0.000016 -0.000002 -0.000146 -0.007911 18 H -0.000002 0.005622 -0.000185 -0.000064 -0.007911 -0.000146 19 O -0.000001 0.000367 0.000142 -0.000024 0.000694 -0.000014 20 O -0.000024 0.000172 -0.000004 -0.000001 -0.000014 0.000694 21 C 0.000000 0.000003 -0.000011 0.000000 -0.000074 -0.000074 22 H 0.000000 0.000003 0.000001 0.000000 0.000000 0.000000 23 H 0.000000 -0.000003 -0.000001 0.000000 0.000003 0.000003 13 14 15 16 17 18 1 C -0.027139 0.001155 -0.014284 -0.000241 0.366954 -0.050070 2 C -0.005099 0.001566 0.108681 -0.025393 -0.049076 0.005863 3 C 0.108659 -0.025380 -0.005093 0.001566 0.005863 -0.049076 4 C -0.014269 -0.000242 -0.027133 0.001155 -0.050069 0.366953 5 C -0.008677 0.000177 -0.016337 -0.002067 0.005622 -0.000116 6 H 0.000464 -0.000511 -0.005289 0.007915 -0.000185 0.000016 7 H 0.000388 0.000014 0.002107 -0.000275 -0.000064 -0.000002 8 C -0.016323 -0.002065 -0.008675 0.000177 -0.000116 0.005622 9 H -0.005288 0.007911 0.000463 -0.000511 0.000016 -0.000185 10 H 0.002106 -0.000275 0.000388 0.000014 -0.000002 -0.000064 11 H -0.008922 0.000007 0.000944 -0.000045 -0.000146 -0.007911 12 H 0.000945 -0.000045 -0.008928 0.000006 -0.007911 -0.000146 13 C 4.925815 0.363413 0.511387 -0.045551 0.000247 0.000047 14 H 0.363413 0.566947 -0.045552 -0.000241 0.000012 -0.000105 15 C 0.511387 -0.045552 4.925854 0.363408 0.000046 0.000247 16 H -0.045551 -0.000241 0.363408 0.566961 -0.000105 0.000012 17 H 0.000247 0.000012 0.000046 -0.000105 0.612029 -0.007056 18 H 0.000047 -0.000105 0.000247 0.000012 -0.007056 0.612033 19 O 0.232658 -0.034868 -0.040900 0.002095 -0.000013 0.000454 20 O -0.040899 0.002095 0.232642 -0.034866 0.000455 -0.000013 21 C -0.062517 0.005511 -0.062515 0.005511 0.000109 0.000109 22 H 0.005054 0.000722 0.005053 0.000722 0.000002 0.000002 23 H 0.005087 -0.000316 0.005086 -0.000316 0.000087 0.000087 19 20 21 22 23 1 C 0.002495 0.001625 0.002094 0.000173 -0.000027 2 C -0.000063 -0.020445 0.001062 -0.000104 0.000223 3 C -0.020435 -0.000063 0.001061 -0.000104 0.000223 4 C 0.001625 0.002493 0.002093 0.000173 -0.000026 5 C 0.000172 0.000367 0.000003 0.000003 -0.000003 6 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 7 H -0.000001 -0.000024 0.000000 0.000000 0.000000 8 C 0.000367 0.000172 0.000003 0.000003 -0.000003 9 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 10 H -0.000024 -0.000001 0.000000 0.000000 0.000000 11 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 12 H -0.000014 0.000694 -0.000074 0.000000 0.000003 13 C 0.232658 -0.040899 -0.062517 0.005054 0.005087 14 H -0.034868 0.002095 0.005511 0.000722 -0.000316 15 C -0.040900 0.232642 -0.062515 0.005053 0.005086 16 H 0.002095 -0.034866 0.005511 0.000722 -0.000316 17 H -0.000013 0.000455 0.000109 0.000002 0.000087 18 H 0.000454 -0.000013 0.000109 0.000002 0.000087 19 O 8.198847 -0.046021 0.265676 -0.050480 -0.034075 20 O -0.046021 8.198895 0.265669 -0.050475 -0.034076 21 C 0.265676 0.265669 4.653408 0.344921 0.370049 22 H -0.050480 -0.050475 0.344921 0.685968 -0.067640 23 H -0.034075 -0.034076 0.370049 -0.067640 0.603051 Mulliken charges: 1 1 C -0.101587 2 C -0.147913 3 C -0.147905 4 C -0.101592 5 C -0.278291 6 H 0.127344 7 H 0.149028 8 C -0.278301 9 H 0.127348 10 H 0.149029 11 H 0.124723 12 H 0.124728 13 C 0.078416 14 H 0.160069 15 C 0.078400 16 H 0.160068 17 H 0.123301 18 H 0.123300 19 O -0.478326 20 O -0.478349 21 C 0.207921 22 H 0.126008 23 H 0.152583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021713 2 C -0.023184 3 C -0.023182 4 C 0.021708 5 C -0.001919 8 C -0.001924 13 C 0.238484 15 C 0.238468 19 O -0.478326 20 O -0.478349 21 C 0.486512 Electronic spatial extent (au): = 1485.1843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5570 YY= -66.3029 ZZ= -62.1438 XY= 0.0002 XZ= -2.8237 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3017 ZZ= 1.8574 XY= 0.0002 XZ= -2.8237 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7724 YYY= 0.0000 ZZZ= -0.9013 XYY= 4.0794 XXY= -0.0011 XXZ= 0.4492 XZZ= -11.0201 YZZ= -0.0011 YYZ= -2.8064 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9185 YYYY= -453.5177 ZZZZ= -374.8177 XXXY= 0.0046 XXXZ= -18.8634 YYYX= -0.0013 YYYZ= -0.0001 ZZZX= -10.3952 ZZZY= 0.0013 XXYY= -281.2266 XXZZ= -255.2303 YYZZ= -134.5004 XXYZ= -0.0007 YYXZ= -1.1858 ZZXY= -0.0001 N-N= 6.491437678736D+02 E-N=-2.463395307376D+03 KE= 4.958692717362D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026248 2 O -19.168142 29.026372 3 O -10.286019 15.888299 4 O -10.237377 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887770 8 O -10.184999 15.891278 9 O -10.184984 15.885137 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102111 2.290461 13 O -1.006403 2.783781 14 O -0.830584 1.393774 15 O -0.761096 1.732924 16 O -0.735993 1.473515 17 O -0.729960 1.511908 18 O -0.641461 1.871423 19 O -0.607847 1.695926 20 O -0.606734 1.505951 21 O -0.585296 1.405904 22 O -0.528808 1.344200 23 O -0.500670 1.235687 24 O -0.494694 0.988511 25 O -0.470844 1.372461 26 O -0.453093 1.129659 27 O -0.451443 1.558070 28 O -0.439883 1.455846 29 O -0.408474 1.373779 30 O -0.397520 1.222883 31 O -0.388483 1.335096 32 O -0.379528 1.738224 33 O -0.362685 1.577598 34 O -0.351211 2.029890 35 O -0.345825 1.372106 36 O -0.328491 2.080045 37 O -0.322521 1.474949 38 O -0.317249 1.376131 39 O -0.274649 1.485727 40 O -0.196484 1.364428 41 O -0.190520 1.731239 42 V -0.004622 1.485918 43 V 0.015430 1.609511 44 V 0.081001 0.915252 45 V 0.109307 1.687693 46 V 0.112674 1.183798 47 V 0.119657 0.934099 48 V 0.130575 1.027769 49 V 0.133831 1.168462 50 V 0.145670 1.769734 51 V 0.154504 1.476346 52 V 0.169648 1.340550 53 V 0.171648 1.166175 54 V 0.175193 1.480478 55 V 0.180018 1.673849 56 V 0.197235 1.280025 57 V 0.202998 1.210226 58 V 0.212514 2.247444 59 V 0.242896 1.377341 60 V 0.243184 1.426402 61 V 0.247893 1.298395 62 V 0.305768 1.659871 63 V 0.317431 1.461578 64 V 0.328666 1.784522 65 V 0.375846 2.420457 66 V 0.435524 1.974848 67 V 0.470782 1.836078 68 V 0.482679 1.849493 69 V 0.487323 1.723688 70 V 0.505737 1.943723 71 V 0.530411 2.088538 72 V 0.534105 2.109279 73 V 0.546824 2.682784 74 V 0.570172 2.010560 75 V 0.573646 2.105223 76 V 0.582493 1.892962 77 V 0.582917 2.333066 78 V 0.605968 2.037504 79 V 0.626452 1.941506 80 V 0.646686 2.544736 81 V 0.651716 2.585722 82 V 0.680281 2.396440 83 V 0.691770 2.207392 84 V 0.725480 2.419990 85 V 0.738151 2.502922 86 V 0.747079 2.102209 87 V 0.763054 2.595449 88 V 0.804861 2.689980 89 V 0.813011 2.493198 90 V 0.824742 2.636348 91 V 0.835674 2.550308 92 V 0.847822 2.543940 93 V 0.849115 2.717504 94 V 0.859128 2.467518 95 V 0.866605 2.758915 96 V 0.882311 2.477207 97 V 0.888053 2.763378 98 V 0.891083 2.716588 99 V 0.897254 2.420999 100 V 0.904021 2.640329 101 V 0.919494 2.645917 102 V 0.950560 2.581727 103 V 0.962272 2.723156 104 V 0.973372 2.502522 105 V 0.985602 2.702207 106 V 1.011341 2.626621 107 V 1.053427 2.444090 108 V 1.076133 2.863384 109 V 1.120405 2.670347 110 V 1.129681 2.448674 111 V 1.140314 2.491353 112 V 1.148116 2.912402 113 V 1.199603 2.731509 114 V 1.202988 2.410055 115 V 1.251523 2.443009 116 V 1.289951 2.614829 117 V 1.314309 3.088038 118 V 1.329327 2.513727 119 V 1.399912 2.550934 120 V 1.415036 2.593771 121 V 1.441392 2.613839 122 V 1.462967 2.614738 123 V 1.486721 2.665733 124 V 1.533131 2.751254 125 V 1.563892 2.815456 126 V 1.584154 2.784707 127 V 1.628988 2.826455 128 V 1.644037 2.794686 129 V 1.679824 2.875026 130 V 1.732441 2.883930 131 V 1.746849 2.873360 132 V 1.759795 3.108722 133 V 1.792172 3.008139 134 V 1.857993 3.081151 135 V 1.870880 3.167644 136 V 1.893828 3.375176 137 V 1.898629 3.265974 138 V 1.944164 3.272823 139 V 1.961288 3.454039 140 V 1.963137 3.440045 141 V 1.988869 3.731199 142 V 2.013182 3.677511 143 V 2.015464 3.676449 144 V 2.023230 3.500477 145 V 2.059278 3.569040 146 V 2.077818 3.498433 147 V 2.098786 3.469655 148 V 2.113555 3.535482 149 V 2.181201 3.674516 150 V 2.183691 3.631488 151 V 2.237851 3.551344 152 V 2.261894 3.625830 153 V 2.278256 3.581032 154 V 2.279627 3.533977 155 V 2.316281 3.724493 156 V 2.318616 3.591502 157 V 2.372398 3.754115 158 V 2.414592 3.847206 159 V 2.448609 3.809420 160 V 2.459890 3.794904 161 V 2.464059 3.874372 162 V 2.482321 3.840141 163 V 2.510885 4.035248 164 V 2.550391 3.953458 165 V 2.590765 4.382806 166 V 2.633652 4.414821 167 V 2.648746 4.252935 168 V 2.674129 4.230534 169 V 2.691907 4.389543 170 V 2.701519 4.314790 171 V 2.754772 4.306885 172 V 2.767565 4.287541 173 V 2.803450 4.638556 174 V 2.888691 4.501865 175 V 2.896765 4.660108 176 V 2.943394 4.756899 177 V 3.132753 4.935494 178 V 3.137583 4.878415 179 V 4.011850 10.923795 180 V 4.124325 10.774163 181 V 4.127727 10.127344 182 V 4.223111 10.317884 183 V 4.288371 10.231851 184 V 4.360762 10.435626 185 V 4.379899 10.329674 186 V 4.448621 10.394593 187 V 4.509001 10.502717 188 V 4.603251 10.567463 189 V 4.870948 11.529633 Total kinetic energy from orbitals= 4.958692717362D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RB3LYP|6-31G(d)|C9H12O2|AOZ15|23-Ja n-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1 |C,-0.785117921,-0.704895426,1.5296154313|C,-1.1074807255,-1.366388196 3,0.3589021178|C,-1.1082719985,1.3664003668,0.357211695|C,-0.785503648 2,0.7065420476,1.5287279136|C,-2.1153780903,-0.7797114263,-0.607567746 7|H,-1.9439733959,-1.173221658,-1.6185472267|H,-3.1125811722,-1.140868 7453,-0.320611333|C,-2.1158257622,0.7779491598,-0.60852972|H,-1.944665 9238,1.170317081,-1.6199939123|H,-3.1132371221,1.1388785503,-0.3220049 012|H,-0.9711404533,2.4453464689,0.3040054224|H,-0.9697749622,-2.44532 80744,0.3070591826|C,0.7164778552,0.691312478,-0.8715984179|H,0.388349 2673,1.3452748349,-1.6678987132|C,0.7167496196,-0.6920864503,-0.870658 6897|H,0.3889460133,-1.3472065765,-1.6661445525|H,-0.3182196209,-1.243 8763198,2.3501290211|H,-0.3188987483,1.2468057211,2.3485652258|O,1.780 2627917,1.1443911857,-0.0949784826|O,1.7807500554,-1.1436872199,-0.093 4467413|C,2.5788161667,0.0007198898,0.173648087|H,3.4675451069,0.00049 28691,-0.4822064809|H,2.8773416681,0.0014664397,1.2256798214||Version= EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.996e-009|RMSF=2.544e -006|Dipole=-0.0623583,-0.0002498,-0.4249445|Quadrupole=0.4504876,-1.7 112321,1.2607445,0.0019111,2.1258227,0.0024386|PG=C01 [X(C9H12O2)]||@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 1 hours 31 minutes 14.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 18:55:40 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_endo\aoz15_TS_endo_B3LYP_level.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.785117921,-0.704895426,1.5296154313 C,0,-1.1074807255,-1.3663881963,0.3589021178 C,0,-1.1082719985,1.3664003668,0.357211695 C,0,-0.7855036482,0.7065420476,1.5287279136 C,0,-2.1153780903,-0.7797114263,-0.6075677467 H,0,-1.9439733959,-1.173221658,-1.6185472267 H,0,-3.1125811722,-1.1408687453,-0.320611333 C,0,-2.1158257622,0.7779491598,-0.60852972 H,0,-1.9446659238,1.170317081,-1.6199939123 H,0,-3.1132371221,1.1388785503,-0.3220049012 H,0,-0.9711404533,2.4453464689,0.3040054224 H,0,-0.9697749622,-2.4453280744,0.3070591826 C,0,0.7164778552,0.691312478,-0.8715984179 H,0,0.3883492673,1.3452748349,-1.6678987132 C,0,0.7167496196,-0.6920864503,-0.8706586897 H,0,0.3889460133,-1.3472065765,-1.6661445525 H,0,-0.3182196209,-1.2438763198,2.3501290211 H,0,-0.3188987483,1.2468057211,2.3485652258 O,0,1.7802627917,1.1443911857,-0.0949784826 O,0,1.7807500554,-1.1436872199,-0.0934467413 C,0,2.5788161667,0.0007198898,0.173648087 H,0,3.4675451069,0.0004928691,-0.4822064809 H,0,2.8773416681,0.0014664397,1.2256798214 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.3009 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 2.3012 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.3834 calculate D2E/DX2 analytically ! ! R19 R(13,19) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5409 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.131 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 119.7621 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 120.6685 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0007 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 97.3195 calculate D2E/DX2 analytically ! ! A7 A(5,2,12) 115.9483 calculate D2E/DX2 analytically ! ! A8 A(5,2,15) 94.1912 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 99.4778 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.669 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.0013 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 97.3149 calculate D2E/DX2 analytically ! ! A13 A(8,3,11) 115.9489 calculate D2E/DX2 analytically ! ! A14 A(8,3,13) 94.1884 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 99.4813 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5417 calculate D2E/DX2 analytically ! ! A17 A(1,4,18) 119.7618 calculate D2E/DX2 analytically ! ! A18 A(3,4,18) 120.1309 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 110.1647 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 108.0582 calculate D2E/DX2 analytically ! ! A21 A(2,5,8) 112.8254 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 105.3238 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 110.9627 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 109.1842 calculate D2E/DX2 analytically ! ! A25 A(3,8,5) 112.8256 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 110.1652 calculate D2E/DX2 analytically ! ! A27 A(3,8,10) 108.0577 calculate D2E/DX2 analytically ! ! A28 A(5,8,9) 110.9631 calculate D2E/DX2 analytically ! ! A29 A(5,8,10) 109.1837 calculate D2E/DX2 analytically ! ! A30 A(9,8,10) 105.3236 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 88.5785 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.0472 calculate D2E/DX2 analytically ! ! A33 A(3,13,19) 102.2661 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 127.2501 calculate D2E/DX2 analytically ! ! A35 A(14,13,19) 116.4619 calculate D2E/DX2 analytically ! ! A36 A(15,13,19) 108.9509 calculate D2E/DX2 analytically ! ! A37 A(2,15,13) 107.0534 calculate D2E/DX2 analytically ! ! A38 A(2,15,16) 88.5805 calculate D2E/DX2 analytically ! ! A39 A(2,15,20) 102.2651 calculate D2E/DX2 analytically ! ! A40 A(13,15,16) 127.2465 calculate D2E/DX2 analytically ! ! A41 A(13,15,20) 108.9505 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 116.4618 calculate D2E/DX2 analytically ! ! A43 A(13,19,21) 105.8365 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 105.8354 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2915 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8893 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5625 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8909 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5602 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5843 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -33.2884 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 171.156 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 66.0253 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,5) 161.0111 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,12) 5.4556 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,15) -99.6752 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0024 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,18) -165.7545 calculate D2E/DX2 analytically ! ! D9 D(17,1,4,3) 165.7569 calculate D2E/DX2 analytically ! ! D10 D(17,1,4,18) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 156.1558 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -89.2715 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) 31.5406 calculate D2E/DX2 analytically ! ! D14 D(12,2,5,6) -47.5788 calculate D2E/DX2 analytically ! ! D15 D(12,2,5,7) 66.994 calculate D2E/DX2 analytically ! ! D16 D(12,2,5,8) -172.194 calculate D2E/DX2 analytically ! ! D17 D(15,2,5,6) 55.0878 calculate D2E/DX2 analytically ! ! D18 D(15,2,5,7) 169.6606 calculate D2E/DX2 analytically ! ! D19 D(15,2,5,8) -69.5274 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,13) -57.0955 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,16) 174.1728 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,20) 57.3802 calculate D2E/DX2 analytically ! ! D23 D(5,2,15,13) 64.5762 calculate D2E/DX2 analytically ! ! D24 D(5,2,15,16) -64.1555 calculate D2E/DX2 analytically ! ! D25 D(5,2,15,20) 179.0519 calculate D2E/DX2 analytically ! ! D26 D(12,2,15,13) -178.2276 calculate D2E/DX2 analytically ! ! D27 D(12,2,15,16) 53.0407 calculate D2E/DX2 analytically ! ! D28 D(12,2,15,20) -63.7519 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,1) 33.2848 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,18) -161.0124 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) -171.1549 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,18) -5.4521 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -66.0228 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,18) 99.68 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,5) -31.5393 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,9) -156.1556 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,10) 89.2719 calculate D2E/DX2 analytically ! ! D38 D(11,3,8,5) 172.1908 calculate D2E/DX2 analytically ! ! D39 D(11,3,8,9) 47.5745 calculate D2E/DX2 analytically ! ! D40 D(11,3,8,10) -66.9981 calculate D2E/DX2 analytically ! ! D41 D(13,3,8,5) 69.5215 calculate D2E/DX2 analytically ! ! D42 D(13,3,8,9) -55.0947 calculate D2E/DX2 analytically ! ! D43 D(13,3,8,10) -169.6673 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) -174.1713 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) 57.0953 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,19) -57.3789 calculate D2E/DX2 analytically ! ! D47 D(8,3,13,14) 64.1578 calculate D2E/DX2 analytically ! ! D48 D(8,3,13,15) -64.5757 calculate D2E/DX2 analytically ! ! D49 D(8,3,13,19) -179.0499 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -53.039 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 178.2275 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,19) 63.7533 calculate D2E/DX2 analytically ! ! D53 D(2,5,8,3) -0.0001 calculate D2E/DX2 analytically ! ! D54 D(2,5,8,9) 124.1789 calculate D2E/DX2 analytically ! ! D55 D(2,5,8,10) -120.1669 calculate D2E/DX2 analytically ! ! D56 D(6,5,8,3) -124.178 calculate D2E/DX2 analytically ! ! D57 D(6,5,8,9) 0.001 calculate D2E/DX2 analytically ! ! D58 D(6,5,8,10) 115.6552 calculate D2E/DX2 analytically ! ! D59 D(7,5,8,3) 120.1676 calculate D2E/DX2 analytically ! ! D60 D(7,5,8,9) -115.6534 calculate D2E/DX2 analytically ! ! D61 D(7,5,8,10) 0.0007 calculate D2E/DX2 analytically ! ! D62 D(3,13,15,2) -0.0001 calculate D2E/DX2 analytically ! ! D63 D(3,13,15,16) 101.5765 calculate D2E/DX2 analytically ! ! D64 D(3,13,15,20) -109.8931 calculate D2E/DX2 analytically ! ! D65 D(14,13,15,2) -101.5705 calculate D2E/DX2 analytically ! ! D66 D(14,13,15,16) 0.0061 calculate D2E/DX2 analytically ! ! D67 D(14,13,15,20) 148.5365 calculate D2E/DX2 analytically ! ! D68 D(19,13,15,2) 109.8913 calculate D2E/DX2 analytically ! ! D69 D(19,13,15,16) -148.5322 calculate D2E/DX2 analytically ! ! D70 D(19,13,15,20) -0.0018 calculate D2E/DX2 analytically ! ! D71 D(3,13,19,21) 123.8033 calculate D2E/DX2 analytically ! ! D72 D(14,13,19,21) -141.6161 calculate D2E/DX2 analytically ! ! D73 D(15,13,19,21) 10.7334 calculate D2E/DX2 analytically ! ! D74 D(2,15,20,21) -123.8066 calculate D2E/DX2 analytically ! ! D75 D(13,15,20,21) -10.7303 calculate D2E/DX2 analytically ! ! D76 D(16,15,20,21) 141.611 calculate D2E/DX2 analytically ! ! D77 D(13,19,21,20) -17.2847 calculate D2E/DX2 analytically ! ! D78 D(13,19,21,22) 102.1586 calculate D2E/DX2 analytically ! ! D79 D(13,19,21,23) -136.1495 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) 17.2835 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) -102.1588 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) 136.1499 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785118 -0.704895 1.529615 2 6 0 -1.107481 -1.366388 0.358902 3 6 0 -1.108272 1.366400 0.357212 4 6 0 -0.785504 0.706542 1.528728 5 6 0 -2.115378 -0.779711 -0.607568 6 1 0 -1.943973 -1.173222 -1.618547 7 1 0 -3.112581 -1.140869 -0.320611 8 6 0 -2.115826 0.777949 -0.608530 9 1 0 -1.944666 1.170317 -1.619994 10 1 0 -3.113237 1.138879 -0.322005 11 1 0 -0.971140 2.445346 0.304005 12 1 0 -0.969775 -2.445328 0.307059 13 6 0 0.716478 0.691312 -0.871598 14 1 0 0.388349 1.345275 -1.667899 15 6 0 0.716750 -0.692086 -0.870659 16 1 0 0.388946 -1.347207 -1.666145 17 1 0 -0.318220 -1.243876 2.350129 18 1 0 -0.318899 1.246806 2.348565 19 8 0 1.780263 1.144391 -0.094978 20 8 0 1.780750 -1.143687 -0.093447 21 6 0 2.578816 0.000720 0.173648 22 1 0 3.467545 0.000493 -0.482206 23 1 0 2.877342 0.001466 1.225680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401921 2.732789 0.000000 4 C 1.411438 2.401916 1.382766 0.000000 5 C 2.518480 1.514632 2.559464 2.922546 0.000000 6 H 3.387212 2.155769 3.324410 3.844594 1.098321 7 H 3.005079 2.129090 3.280716 3.499753 1.098723 8 C 2.922546 2.559466 1.514627 2.518477 1.557661 9 H 3.844608 3.324422 2.155770 3.387210 2.203806 10 H 3.499734 3.280709 2.129081 3.005074 2.181343 11 H 3.385373 3.814567 1.088926 2.134911 3.541362 12 H 2.134912 1.088927 3.814573 3.385368 2.218835 13 C 3.157533 3.012489 2.301180 2.831563 3.202036 14 H 3.975465 3.701155 2.518212 3.464727 3.450872 15 C 2.831446 2.300939 3.012596 3.157528 2.845671 16 H 3.464660 2.518030 3.701256 3.975478 2.777458 17 H 1.087077 2.145443 3.377787 2.167299 3.491876 18 H 2.167297 3.377781 2.145437 1.087078 4.009094 19 O 3.555326 3.853451 2.932132 3.067783 4.375036 20 O 3.067662 2.931909 3.853580 3.555342 3.946722 21 C 3.694942 3.935999 3.936165 3.695007 4.822326 22 H 4.757115 4.848370 4.848549 4.757183 5.638569 23 H 3.742317 4.301295 4.301441 3.742380 5.375713 6 7 8 9 10 6 H 0.000000 7 H 1.746805 0.000000 8 C 2.203800 2.181348 0.000000 9 H 2.343539 2.897240 1.098321 0.000000 10 H 2.897241 2.279748 1.098725 1.746804 0.000000 11 H 4.211490 4.223370 2.218837 2.505040 2.585986 12 H 2.505050 2.585963 3.541363 4.211512 4.223350 13 C 3.333530 4.280440 2.845814 2.805571 3.894751 14 H 3.432927 4.500290 2.777591 2.340057 3.757012 15 C 2.805401 3.894577 3.202062 3.333644 4.280450 16 H 2.339882 3.756824 3.450901 3.433045 4.500291 17 H 4.289342 3.866771 4.009093 4.922960 4.542020 18 H 4.922944 4.542043 3.491874 4.289339 3.866771 19 O 4.643547 5.404928 3.946837 4.025101 4.898766 20 O 4.024968 4.898602 4.375077 4.643672 5.404947 21 C 5.004571 5.825764 4.822401 5.004698 5.825852 22 H 5.652735 6.680335 5.638655 5.652882 6.680440 23 H 5.719668 6.290876 5.375776 5.719775 6.290951 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.703097 3.751159 0.000000 14 H 2.635674 4.484822 1.081402 0.000000 15 C 3.751306 2.702821 1.383399 2.212302 0.000000 16 H 4.484951 2.635437 2.212270 2.692482 1.081404 17 H 4.268875 2.458078 3.898087 4.831924 3.427697 18 H 2.458077 4.268869 3.427832 4.079446 3.898111 19 O 3.069510 4.539871 1.392859 2.109942 2.259511 20 O 4.540048 3.069212 2.259517 3.257700 1.392874 21 C 4.312237 4.312012 2.244496 3.161846 2.244515 22 H 5.128096 5.127845 2.863080 3.563110 2.863117 23 H 4.651113 4.650911 3.089303 4.046443 3.089306 16 17 18 19 20 16 H 0.000000 17 H 4.079364 0.000000 18 H 4.831960 2.490683 0.000000 19 O 3.257666 4.010736 3.223022 0.000000 20 O 2.109957 3.222852 4.010786 2.288079 0.000000 21 C 3.161847 3.831306 3.831416 1.420504 1.420534 22 H 3.563113 4.889028 4.889143 2.074939 2.074984 23 H 4.046440 3.609276 3.609390 2.062522 2.062519 21 22 23 21 C 0.000000 22 H 1.104529 0.000000 23 H 1.093567 1.806991 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 0.813706 0.705658 1.466778 2 6 0 1.102774 1.366381 0.286971 3 6 0 1.102985 -1.366408 0.286912 4 6 0 0.813792 -0.705779 1.466734 5 6 0 2.082665 0.778912 -0.707416 6 1 0 1.882656 1.171852 -1.713350 7 1 0 3.087696 1.140030 -0.449153 8 6 0 2.082782 -0.778749 -0.707448 9 1 0 1.882851 -1.171687 -1.713398 10 1 0 3.087868 -1.139718 -0.449185 11 1 0 0.964186 -2.445357 0.238280 12 1 0 0.963860 2.445319 0.238412 13 6 0 -0.755840 -0.691670 -0.889917 14 1 0 -0.450617 -1.346179 -1.694830 15 6 0 -0.755816 0.691729 -0.889807 16 1 0 -0.450640 1.346303 -1.694689 17 1 0 0.370436 1.245230 2.299911 18 1 0 0.370586 -1.245453 2.299836 19 8 0 -1.797197 -1.144058 -0.083085 20 8 0 -1.797196 1.144021 -0.082924 21 6 0 -2.587566 -0.000057 0.207451 22 1 0 -3.494587 -0.000035 -0.422865 23 1 0 -2.856053 -0.000110 1.267547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534319 0.9990351 0.9274134 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537682342421 1.333501272830 2.771808834065 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.537682342421 1.333501272830 2.771808834065 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.537682342421 1.333501272830 2.771808834065 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537682342421 1.333501272830 2.771808834065 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.083941694122 2.582086311582 0.542296142837 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.083941694122 2.582086311582 0.542296142837 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.083941694122 2.582086311582 0.542296142837 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.083941694122 2.582086311582 0.542296142837 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.084340416401 -2.582136839717 0.542185326088 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.084340416401 -2.582136839717 0.542185326088 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.084340416401 -2.582136839717 0.542185326088 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.084340416401 -2.582136839717 0.542185326088 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.537844144829 -1.333729626573 2.771725548603 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.537844144829 -1.333729626573 2.771725548603 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.537844144829 -1.333729626573 2.771725548603 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.537844144829 -1.333729626573 2.771725548603 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.935666750879 1.471930213215 -1.336822255906 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.935666750879 1.471930213215 -1.336822255906 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.935666750879 1.471930213215 -1.336822255906 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.935666750879 1.471930213215 -1.336822255906 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 3.557703808222 2.214480243741 -3.237762155647 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 3.557703808222 2.214480243741 -3.237762155647 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 5.834899348266 2.154344440233 -0.848775784474 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 5.834899348266 2.154344440233 -0.848775784474 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 80 - 80 3.935887782332 -1.471622376561 -1.336882312898 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 26 SP 3 bf 81 - 84 3.935887782332 -1.471622376561 -1.336882312898 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 27 SP 1 bf 85 - 88 3.935887782332 -1.471622376561 -1.336882312898 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 89 - 94 3.935887782332 -1.471622376561 -1.336882312898 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 3.558072269037 -2.214167175661 -3.237852349412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 3.558072269037 -2.214167175661 -3.237852349412 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.835225031744 -2.153754571079 -0.848836619266 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.835225031744 -2.153754571079 -0.848836619266 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.822047988131 -4.621054455634 0.450283979299 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.822047988131 -4.621054455634 0.450283979299 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.821431525694 4.620983174287 0.450533477630 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.821431525694 4.620983174287 0.450533477630 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.428331172996 -1.307067345174 -1.681698662246 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.428331172996 -1.307067345174 -1.681698662246 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.428331172996 -1.307067345174 -1.681698662246 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.428331172996 -1.307067345174 -1.681698662246 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.851543078418 -2.543910002965 -3.202765258798 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.851543078418 -2.543910002965 -3.202765258798 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 -1.428285210870 1.307178406803 -1.681490816491 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 44 SP 3 bf 121 - 124 -1.428285210870 1.307178406803 -1.681490816491 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 45 SP 1 bf 125 - 128 -1.428285210870 1.307178406803 -1.681490816491 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 -1.428285210870 1.307178406803 -1.681490816491 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -0.851585746050 2.544143680129 -3.202498407918 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -0.851585746050 2.544143680129 -3.202498407918 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.700022512972 2.353143452970 4.346202439710 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.700022512972 2.353143452970 4.346202439710 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.700305248006 -2.353564580478 4.346060003748 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.700305248006 -2.353564580478 4.346060003748 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396210809114 -2.161956596837 -0.157007118894 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.396210809114 -2.161956596837 -0.157007118894 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.396210809114 -2.161956596837 -0.157007118894 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396210809114 -2.161956596837 -0.157007118894 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396207360978 2.161886016637 -0.156703872291 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.396207360978 2.161886016637 -0.156703872291 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.396207360978 2.161886016637 -0.156703872291 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396207360978 2.161886016637 -0.156703872291 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889790800206 -0.000107710582 0.392025019014 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.889790800206 -0.000107710582 0.392025019014 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.889790800206 -0.000107710582 0.392025019014 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889790800206 -0.000107710582 0.392025019014 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.603811820753 -0.000065846188 -0.799098542596 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.603811820753 -0.000065846188 -0.799098542596 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.397157407586 -0.000207552702 2.395316208811 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.397157407586 -0.000207552702 2.395316208811 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1437678736 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_endo\aoz15_TS_endo_B3LYP_level.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=164757679. 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) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.88D-13 1.08D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07613 1.12041 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31431 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56389 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64404 1.67982 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02323 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18120 2.18369 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27826 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76757 2.80345 2.88869 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01185 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 3 2PX 0.00003 -0.00006 0.00004 0.00009 0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00080 -0.00054 0.00056 0.00021 0.00042 7 3PX -0.00007 0.00007 -0.00004 -0.00015 -0.00041 8 3PY -0.00024 0.00016 0.00012 -0.00018 -0.00110 9 3PZ -0.00024 0.00023 -0.00013 -0.00010 0.00054 10 4XX -0.00005 0.00008 -0.00003 -0.00015 -0.00015 11 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 13 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 14 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 15 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 16 2 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00005 -0.00013 0.00008 -0.00040 -0.00093 18 2PX 0.00000 -0.00005 -0.00004 0.00006 0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 20 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00050 0.00091 -0.00054 0.00142 0.00418 22 3PX 0.00003 0.00014 0.00018 -0.00077 -0.00117 23 3PY 0.00023 -0.00036 0.00038 -0.00028 -0.00133 24 3PZ -0.00001 -0.00032 -0.00029 -0.00005 0.00027 25 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 29 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 30 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00013 -0.00003 0.00008 -0.00040 0.00093 33 2PX -0.00004 -0.00002 -0.00004 0.00006 -0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 36 3S 0.00104 0.00007 -0.00054 0.00143 -0.00418 37 3PX 0.00010 0.00011 0.00018 -0.00077 0.00116 38 3PY 0.00042 0.00000 -0.00038 0.00028 -0.00133 39 3PZ -0.00027 -0.00018 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 44 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 45 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 46 4 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 47 2S 0.00008 -0.00003 -0.00003 -0.00021 0.00032 48 2PX -0.00007 -0.00001 0.00004 0.00009 -0.00005 49 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 50 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 51 3S -0.00089 0.00038 0.00056 0.00021 -0.00042 52 3PX 0.00010 -0.00002 -0.00004 -0.00015 0.00041 53 3PY -0.00027 0.00011 -0.00012 0.00018 -0.00110 54 3PZ 0.00032 -0.00007 -0.00013 -0.00010 -0.00054 55 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 56 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 57 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 58 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 59 4XZ 0.00002 0.00001 -0.00002 0.00003 -0.00002 60 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 61 5 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 62 2S -0.00006 0.00012 -0.00005 -0.00009 -0.00007 63 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 64 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 65 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 66 3S 0.00050 -0.00082 0.00003 0.00021 -0.00052 67 3PX -0.00028 0.00038 -0.00022 -0.00031 -0.00031 68 3PY -0.00017 0.00001 -0.00017 0.00004 0.00019 69 3PZ 0.00006 -0.00016 0.00006 -0.00029 -0.00052 70 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 71 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 72 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 73 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 74 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 75 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 76 6 H 1S -0.00004 0.00006 -0.00002 -0.00003 -0.00004 77 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 78 7 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 79 2S 0.00008 -0.00006 0.00011 0.00031 0.00036 80 8 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 81 2S 0.00013 0.00001 -0.00005 -0.00009 0.00007 82 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 83 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 84 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 85 3S -0.00096 -0.00003 0.00003 0.00021 0.00052 86 3PX 0.00047 -0.00003 -0.00022 -0.00031 0.00031 87 3PY -0.00010 0.00014 0.00017 -0.00004 0.00019 88 3PZ -0.00017 -0.00004 0.00006 -0.00029 0.00052 89 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00006 90 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 91 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 92 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 93 4XZ 0.00003 0.00001 -0.00002 0.00002 -0.00001 94 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 95 9 H 1S 0.00007 0.00000 -0.00002 -0.00003 0.00004 96 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 97 10 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 98 2S -0.00010 0.00003 0.00011 0.00031 -0.00036 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 100 2S 0.00007 0.00000 -0.00012 -0.00010 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 103 13 C 1S 0.00001 0.00000 -0.00012 0.70240 -0.70200 104 2S 0.00026 0.00014 -0.00037 0.03462 -0.03560 105 2PX -0.00026 -0.00002 -0.00006 -0.00042 0.00032 106 2PY -0.00014 -0.00007 -0.00013 -0.00028 -0.00007 107 2PZ 0.00022 0.00004 0.00003 0.00052 -0.00061 108 3S -0.00206 -0.00037 0.00100 -0.00728 0.01890 109 3PX 0.00111 -0.00018 -0.00084 -0.00005 0.00002 110 3PY 0.00065 0.00021 0.00051 0.00055 0.00447 111 3PZ -0.00103 0.00014 0.00071 -0.00060 0.00249 112 4XX 0.00010 0.00001 0.00012 -0.00638 0.00611 113 4YY 0.00012 -0.00008 -0.00003 -0.00643 0.00589 114 4ZZ 0.00006 -0.00003 -0.00006 -0.00635 0.00607 115 4XY 0.00006 0.00004 -0.00004 0.00009 0.00004 116 4XZ -0.00007 -0.00001 -0.00017 -0.00020 0.00020 117 4YZ -0.00006 -0.00005 -0.00001 0.00008 -0.00001 118 14 H 1S 0.00007 0.00009 0.00006 -0.00027 0.00008 119 2S -0.00002 0.00010 0.00031 0.00163 -0.00089 120 15 C 1S -0.00001 0.00000 -0.00012 0.70166 0.70274 121 2S -0.00002 0.00029 -0.00037 0.03458 0.03564 122 2PX 0.00012 -0.00023 -0.00006 -0.00042 -0.00032 123 2PY -0.00002 0.00015 0.00013 0.00028 -0.00007 124 2PZ -0.00009 0.00021 0.00003 0.00052 0.00061 125 3S 0.00080 -0.00193 0.00100 -0.00726 -0.01891 126 3PX -0.00076 0.00084 -0.00084 -0.00005 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0.00225 0.01045 -0.02368 0.01803 0.01163 81 2S 0.15592 0.22415 -0.47516 0.19967 0.13343 82 2PX 0.01326 0.05942 0.04663 -0.11350 -0.05485 83 2PY -0.01827 0.01182 -0.04039 0.04611 0.00470 84 2PZ 0.13748 0.03581 -0.06038 -0.09415 -0.16674 85 3S 0.07764 -0.78880 0.98411 -0.80101 -1.66434 86 3PX -0.33955 -0.60508 -0.12078 0.40302 1.03482 87 3PY 0.33723 -0.56066 -0.15490 0.11264 -0.09468 88 3PZ -0.32100 -0.25704 0.20567 0.07677 0.34461 89 4XX 0.05250 0.05323 0.02878 -0.14507 -0.08979 90 4YY 0.01895 0.00320 -0.02688 0.03314 0.00986 91 4ZZ -0.04479 -0.04362 -0.05752 0.12908 0.07453 92 4XY 0.03377 -0.02309 0.08174 -0.06338 -0.02823 93 4XZ 0.02050 0.01881 0.06608 0.05459 0.08539 94 4YZ -0.01576 -0.00524 -0.02219 -0.16986 -0.04781 95 9 H 1S -0.02926 -0.07101 -0.08843 0.10206 0.19929 96 2S -0.03018 0.04831 -0.03607 0.18965 0.32902 97 10 H 1S 0.08393 0.14726 -0.10333 0.09534 -0.10448 98 2S 0.22127 0.20808 -0.16671 -0.15183 -0.24702 99 11 H 1S -0.23822 0.03848 0.16173 0.15250 0.25639 100 2S -0.29065 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2PZ 1.04403 146 3S 1.01130 147 3PX 0.48631 148 3PY 0.56109 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90460 159 2PY 0.96624 160 2PZ 1.04403 161 3S 1.01132 162 3PX 0.48632 163 3PY 0.56110 164 3PZ 0.60068 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00583 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67630 174 2PY 0.53364 175 2PZ 0.77484 176 3S 0.44897 177 3PX 0.18878 178 3PY 0.10122 179 3PZ 0.28847 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01633 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863748 0.567558 -0.040454 0.513834 -0.024795 0.003490 2 C 0.567558 4.996762 -0.023077 -0.040450 0.371234 -0.037711 3 C -0.040454 -0.023077 4.996727 0.567575 -0.035091 0.001629 4 C 0.513834 -0.040450 0.567575 4.863716 -0.030117 0.000899 5 C -0.024795 0.371234 -0.035091 -0.030117 5.075095 0.356909 6 H 0.003490 -0.037711 0.001629 0.000899 0.356909 0.625248 7 H -0.005806 -0.034287 0.002205 0.001827 0.368642 -0.043449 8 C -0.030117 -0.035090 0.371244 -0.024797 0.329146 -0.028745 9 H 0.000899 0.001629 -0.037706 0.003489 -0.028744 -0.011487 10 H 0.001827 0.002205 -0.034292 -0.005806 -0.035155 0.004711 11 H 0.007059 0.000197 0.361729 -0.038390 0.005215 -0.000165 12 H -0.038390 0.361728 0.000197 0.007059 -0.053191 -0.001211 13 C -0.027139 -0.005099 0.108659 -0.014269 -0.008677 0.000464 14 H 0.001155 0.001566 -0.025380 -0.000242 0.000177 -0.000511 15 C -0.014284 0.108681 -0.005093 -0.027133 -0.016337 -0.005289 16 H -0.000241 -0.025393 0.001566 0.001155 -0.002067 0.007915 17 H 0.366954 -0.049076 0.005863 -0.050069 0.005622 -0.000185 18 H -0.050070 0.005863 -0.049076 0.366953 -0.000116 0.000016 19 O 0.002495 -0.000063 -0.020435 0.001625 0.000172 -0.000004 20 O 0.001625 -0.020445 -0.000063 0.002493 0.000367 0.000142 21 C 0.002094 0.001062 0.001061 0.002093 0.000003 -0.000011 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000003 0.000001 23 H -0.000027 0.000223 0.000223 -0.000026 -0.000003 -0.000001 7 8 9 10 11 12 1 C -0.005806 -0.030117 0.000899 0.001827 0.007059 -0.038390 2 C -0.034287 -0.035090 0.001629 0.002205 0.000197 0.361728 3 C 0.002205 0.371244 -0.037706 -0.034292 0.361729 0.000197 4 C 0.001827 -0.024797 0.003489 -0.005806 -0.038390 0.007059 5 C 0.368642 0.329146 -0.028744 -0.035155 0.005215 -0.053191 6 H -0.043449 -0.028745 -0.011487 0.004711 -0.000165 -0.001211 7 H 0.601468 -0.035153 0.004711 -0.010679 -0.000109 -0.000542 8 C -0.035153 5.075073 0.356911 0.368645 -0.053192 0.005215 9 H 0.004711 0.356911 0.625242 -0.043450 -0.001212 -0.000165 10 H -0.010679 0.368645 -0.043450 0.601472 -0.000542 -0.000109 11 H -0.000109 -0.053192 -0.001212 -0.000542 0.610155 -0.000003 12 H -0.000542 0.005215 -0.000165 -0.000109 -0.000003 0.610153 13 C 0.000388 -0.016323 -0.005288 0.002106 -0.008922 0.000945 14 H 0.000014 -0.002065 0.007911 -0.000275 0.000007 -0.000045 15 C 0.002107 -0.008675 0.000463 0.000388 0.000944 -0.008928 16 H -0.000275 0.000177 -0.000511 0.000014 -0.000045 0.000006 17 H -0.000064 -0.000116 0.000016 -0.000002 -0.000146 -0.007911 18 H -0.000002 0.005622 -0.000185 -0.000064 -0.007911 -0.000146 19 O -0.000001 0.000367 0.000142 -0.000024 0.000694 -0.000014 20 O -0.000024 0.000172 -0.000004 -0.000001 -0.000014 0.000694 21 C 0.000000 0.000003 -0.000011 0.000000 -0.000074 -0.000074 22 H 0.000000 0.000003 0.000001 0.000000 0.000000 0.000000 23 H 0.000000 -0.000003 -0.000001 0.000000 0.000003 0.000003 13 14 15 16 17 18 1 C -0.027139 0.001155 -0.014284 -0.000241 0.366954 -0.050070 2 C -0.005099 0.001566 0.108681 -0.025393 -0.049076 0.005863 3 C 0.108659 -0.025380 -0.005093 0.001566 0.005863 -0.049076 4 C -0.014269 -0.000242 -0.027133 0.001155 -0.050069 0.366953 5 C -0.008677 0.000177 -0.016337 -0.002067 0.005622 -0.000116 6 H 0.000464 -0.000511 -0.005289 0.007915 -0.000185 0.000016 7 H 0.000388 0.000014 0.002107 -0.000275 -0.000064 -0.000002 8 C -0.016323 -0.002065 -0.008675 0.000177 -0.000116 0.005622 9 H -0.005288 0.007911 0.000463 -0.000511 0.000016 -0.000185 10 H 0.002106 -0.000275 0.000388 0.000014 -0.000002 -0.000064 11 H -0.008922 0.000007 0.000944 -0.000045 -0.000146 -0.007911 12 H 0.000945 -0.000045 -0.008928 0.000006 -0.007911 -0.000146 13 C 4.925816 0.363412 0.511387 -0.045551 0.000247 0.000047 14 H 0.363412 0.566947 -0.045552 -0.000241 0.000012 -0.000105 15 C 0.511387 -0.045552 4.925854 0.363408 0.000046 0.000247 16 H -0.045551 -0.000241 0.363408 0.566961 -0.000105 0.000012 17 H 0.000247 0.000012 0.000046 -0.000105 0.612030 -0.007056 18 H 0.000047 -0.000105 0.000247 0.000012 -0.007056 0.612033 19 O 0.232658 -0.034868 -0.040900 0.002095 -0.000013 0.000454 20 O -0.040899 0.002095 0.232642 -0.034866 0.000455 -0.000013 21 C -0.062517 0.005511 -0.062515 0.005511 0.000109 0.000109 22 H 0.005054 0.000722 0.005053 0.000722 0.000002 0.000002 23 H 0.005087 -0.000316 0.005086 -0.000316 0.000087 0.000087 19 20 21 22 23 1 C 0.002495 0.001625 0.002094 0.000173 -0.000027 2 C -0.000063 -0.020445 0.001062 -0.000104 0.000223 3 C -0.020435 -0.000063 0.001061 -0.000104 0.000223 4 C 0.001625 0.002493 0.002093 0.000173 -0.000026 5 C 0.000172 0.000367 0.000003 0.000003 -0.000003 6 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 7 H -0.000001 -0.000024 0.000000 0.000000 0.000000 8 C 0.000367 0.000172 0.000003 0.000003 -0.000003 9 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 10 H -0.000024 -0.000001 0.000000 0.000000 0.000000 11 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 12 H -0.000014 0.000694 -0.000074 0.000000 0.000003 13 C 0.232658 -0.040899 -0.062517 0.005054 0.005087 14 H -0.034868 0.002095 0.005511 0.000722 -0.000316 15 C -0.040900 0.232642 -0.062515 0.005053 0.005086 16 H 0.002095 -0.034866 0.005511 0.000722 -0.000316 17 H -0.000013 0.000455 0.000109 0.000002 0.000087 18 H 0.000454 -0.000013 0.000109 0.000002 0.000087 19 O 8.198847 -0.046021 0.265676 -0.050480 -0.034075 20 O -0.046021 8.198894 0.265669 -0.050475 -0.034076 21 C 0.265676 0.265669 4.653408 0.344921 0.370049 22 H -0.050480 -0.050475 0.344921 0.685968 -0.067640 23 H -0.034075 -0.034076 0.370049 -0.067640 0.603051 Mulliken charges: 1 1 C -0.101587 2 C -0.147912 3 C -0.147906 4 C -0.101591 5 C -0.278291 6 H 0.127344 7 H 0.149028 8 C -0.278301 9 H 0.127348 10 H 0.149029 11 H 0.124723 12 H 0.124728 13 C 0.078415 14 H 0.160069 15 C 0.078400 16 H 0.160068 17 H 0.123301 18 H 0.123300 19 O -0.478326 20 O -0.478348 21 C 0.207920 22 H 0.126008 23 H 0.152583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021714 2 C -0.023184 3 C -0.023183 4 C 0.021708 5 C -0.001919 8 C -0.001924 13 C 0.238484 15 C 0.238468 19 O -0.478326 20 O -0.478348 21 C 0.486511 APT charges: 1 1 C -0.068080 2 C 0.096376 3 C 0.096352 4 C -0.068023 5 C 0.094285 6 H -0.045913 7 H -0.051912 8 C 0.094282 9 H -0.045909 10 H -0.051914 11 H -0.023348 12 H -0.023341 13 C 0.311555 14 H 0.010277 15 C 0.311518 16 H 0.010279 17 H 0.007990 18 H 0.007986 19 O -0.647158 20 O -0.647122 21 C 0.812953 22 H -0.128401 23 H -0.052731 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060090 2 C 0.073035 3 C 0.073005 4 C -0.060037 5 C -0.003540 8 C -0.003541 13 C 0.321832 15 C 0.321797 19 O -0.647158 20 O -0.647122 21 C 0.631821 Electronic spatial extent (au): = 1485.1843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5570 YY= -66.3029 ZZ= -62.1438 XY= 0.0002 XZ= -2.8237 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3017 ZZ= 1.8574 XY= 0.0002 XZ= -2.8237 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7724 YYY= 0.0001 ZZZ= -0.9013 XYY= 4.0794 XXY= -0.0011 XXZ= 0.4492 XZZ= -11.0201 YZZ= -0.0011 YYZ= -2.8064 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9185 YYYY= -453.5177 ZZZZ= -374.8177 XXXY= 0.0046 XXXZ= -18.8634 YYYX= -0.0013 YYYZ= -0.0001 ZZZX= -10.3952 ZZZY= 0.0013 XXYY= -281.2266 XXZZ= -255.2303 YYZZ= -134.5004 XXYZ= -0.0007 YYXZ= -1.1858 ZZXY= -0.0001 N-N= 6.491437678736D+02 E-N=-2.463395304901D+03 KE= 4.958692705351D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026251 2 O -19.168141 29.026369 3 O -10.286019 15.888299 4 O -10.237377 15.880866 5 O -10.236770 15.892190 6 O -10.185786 15.881676 7 O -10.185615 15.887770 8 O -10.184999 15.891286 9 O -10.184984 15.885129 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102111 2.290461 13 O -1.006402 2.783781 14 O -0.830584 1.393774 15 O -0.761096 1.732924 16 O -0.735993 1.473515 17 O -0.729960 1.511908 18 O -0.641461 1.871423 19 O -0.607847 1.695927 20 O -0.606734 1.505950 21 O -0.585296 1.405904 22 O -0.528808 1.344200 23 O -0.500670 1.235687 24 O -0.494694 0.988511 25 O -0.470844 1.372461 26 O -0.453093 1.129659 27 O -0.451443 1.558070 28 O -0.439883 1.455847 29 O -0.408474 1.373779 30 O -0.397520 1.222883 31 O -0.388483 1.335096 32 O -0.379527 1.738224 33 O -0.362685 1.577594 34 O -0.351211 2.029892 35 O -0.345825 1.372106 36 O -0.328491 2.080045 37 O -0.322521 1.474950 38 O -0.317249 1.376132 39 O -0.274649 1.485727 40 O -0.196484 1.364428 41 O -0.190520 1.731239 42 V -0.004622 1.485918 43 V 0.015430 1.609511 44 V 0.081001 0.915252 45 V 0.109307 1.687693 46 V 0.112674 1.183798 47 V 0.119657 0.934099 48 V 0.130575 1.027769 49 V 0.133831 1.168462 50 V 0.145670 1.769734 51 V 0.154504 1.476346 52 V 0.169648 1.340550 53 V 0.171648 1.166175 54 V 0.175193 1.480478 55 V 0.180018 1.673849 56 V 0.197235 1.280024 57 V 0.202998 1.210226 58 V 0.212514 2.247444 59 V 0.242896 1.377341 60 V 0.243184 1.426402 61 V 0.247893 1.298395 62 V 0.305768 1.659871 63 V 0.317431 1.461578 64 V 0.328666 1.784522 65 V 0.375846 2.420457 66 V 0.435524 1.974848 67 V 0.470782 1.836078 68 V 0.482679 1.849493 69 V 0.487323 1.723688 70 V 0.505737 1.943723 71 V 0.530411 2.088539 72 V 0.534105 2.109278 73 V 0.546824 2.682784 74 V 0.570172 2.010560 75 V 0.573646 2.105223 76 V 0.582493 1.892963 77 V 0.582917 2.333066 78 V 0.605969 2.037504 79 V 0.626452 1.941506 80 V 0.646686 2.544736 81 V 0.651716 2.585722 82 V 0.680281 2.396440 83 V 0.691770 2.207392 84 V 0.725480 2.419990 85 V 0.738151 2.502922 86 V 0.747079 2.102209 87 V 0.763054 2.595449 88 V 0.804861 2.689980 89 V 0.813011 2.493199 90 V 0.824742 2.636348 91 V 0.835674 2.550308 92 V 0.847822 2.543940 93 V 0.849115 2.717504 94 V 0.859128 2.467517 95 V 0.866605 2.758915 96 V 0.882311 2.477207 97 V 0.888053 2.763378 98 V 0.891083 2.716588 99 V 0.897254 2.420999 100 V 0.904021 2.640329 101 V 0.919494 2.645917 102 V 0.950560 2.581727 103 V 0.962272 2.723156 104 V 0.973372 2.502521 105 V 0.985602 2.702208 106 V 1.011341 2.626621 107 V 1.053428 2.444090 108 V 1.076133 2.863384 109 V 1.120405 2.670347 110 V 1.129681 2.448674 111 V 1.140314 2.491353 112 V 1.148116 2.912402 113 V 1.199603 2.731509 114 V 1.202988 2.410055 115 V 1.251523 2.443009 116 V 1.289951 2.614829 117 V 1.314309 3.088038 118 V 1.329327 2.513727 119 V 1.399912 2.550934 120 V 1.415036 2.593770 121 V 1.441392 2.613839 122 V 1.462967 2.614738 123 V 1.486721 2.665733 124 V 1.533132 2.751254 125 V 1.563892 2.815456 126 V 1.584154 2.784707 127 V 1.628988 2.826455 128 V 1.644037 2.794686 129 V 1.679824 2.875026 130 V 1.732441 2.883930 131 V 1.746849 2.873360 132 V 1.759795 3.108722 133 V 1.792172 3.008139 134 V 1.857993 3.081151 135 V 1.870880 3.167645 136 V 1.893828 3.375176 137 V 1.898629 3.265974 138 V 1.944164 3.272823 139 V 1.961288 3.454039 140 V 1.963137 3.440045 141 V 1.988869 3.731199 142 V 2.013182 3.677511 143 V 2.015464 3.676449 144 V 2.023230 3.500477 145 V 2.059278 3.569040 146 V 2.077818 3.498433 147 V 2.098786 3.469655 148 V 2.113555 3.535482 149 V 2.181201 3.674516 150 V 2.183691 3.631488 151 V 2.237851 3.551344 152 V 2.261894 3.625830 153 V 2.278256 3.581032 154 V 2.279627 3.533977 155 V 2.316281 3.724493 156 V 2.318616 3.591502 157 V 2.372398 3.754115 158 V 2.414592 3.847206 159 V 2.448609 3.809420 160 V 2.459890 3.794904 161 V 2.464059 3.874372 162 V 2.482321 3.840141 163 V 2.510885 4.035248 164 V 2.550391 3.953458 165 V 2.590765 4.382806 166 V 2.633652 4.414821 167 V 2.648746 4.252935 168 V 2.674129 4.230534 169 V 2.691907 4.389543 170 V 2.701519 4.314790 171 V 2.754772 4.306885 172 V 2.767565 4.287541 173 V 2.803450 4.638556 174 V 2.888691 4.501865 175 V 2.896765 4.660108 176 V 2.943394 4.756899 177 V 3.132753 4.935495 178 V 3.137583 4.878414 179 V 4.011850 10.923795 180 V 4.124325 10.774163 181 V 4.127727 10.127344 182 V 4.223111 10.317884 183 V 4.288371 10.231851 184 V 4.360762 10.435626 185 V 4.379900 10.329674 186 V 4.448621 10.394593 187 V 4.509001 10.502717 188 V 4.603251 10.567462 189 V 4.870948 11.529633 Total kinetic energy from orbitals= 4.958692705351D+02 Exact polarizability: 113.357 -0.001 96.187 1.771 0.000 95.221 Approx polarizability: 162.476 -0.001 176.000 16.891 0.004 166.124 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 --- -520.9014 -6.4097 -4.6624 -4.5612 -0.0001 0.0006 Low frequencies --- 0.0007 65.8870 111.1842 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1839639 6.7635507 5.4493073 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 -- -520.9014 65.8764 111.1835 Red. masses -- 7.0571 3.4202 2.2876 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5111 0.3412 1.2857 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 2 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 3 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 4 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 5 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 6 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 7 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 8 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 9 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 10 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 11 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 12 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 13 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 14 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 15 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 16 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 17 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 18 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 19 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 23 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8476 162.6184 167.6624 Red. masses -- 4.4024 2.6034 4.6559 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0860 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 2 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 3 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 4 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 5 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 6 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 7 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 8 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 9 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 10 1 -0.20 -0.18 -0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 11 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 12 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 13 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 14 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 15 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 16 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 17 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 18 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 19 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 20 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 0.08 7 8 9 A A A Frequencies -- 232.5554 264.5665 391.1467 Red. masses -- 4.1721 4.1078 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0750 0.7801 3.5608 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 2 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 3 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 4 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 5 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 6 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 7 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 8 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 9 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 10 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 11 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 12 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 13 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 14 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 15 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 16 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 17 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 18 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 19 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 20 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 22 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 23 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 10 11 12 A A A Frequencies -- 527.5300 549.2849 582.5807 Red. masses -- 3.2823 5.4810 3.8361 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0245 0.0083 1.1324 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 2 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 3 6 0.09 -0.02 0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 4 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.03 5 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 6 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 7 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 8 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 9 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 10 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 11 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 12 1 0.04 0.00 0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 13 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 0.20 0.01 0.22 14 1 -0.05 -0.05 -0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 15 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 16 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 17 1 0.52 0.08 0.21 -0.04 0.02 0.31 0.28 -0.01 0.09 18 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 19 8 0.03 -0.01 0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 20 8 -0.03 -0.01 -0.05 0.02 -0.01 0.01 0.04 0.01 0.09 21 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 23 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 597.3779 700.9896 744.6164 Red. masses -- 5.4914 1.1696 6.5787 Frc consts -- 1.1546 0.3386 2.1491 IR Inten -- 2.4050 19.8475 1.5318 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 2 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 3 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 4 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 5 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 0.01 0.01 6 1 0.08 -0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 7 1 -0.09 -0.10 0.21 0.00 0.00 0.00 0.01 0.03 -0.06 8 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 -0.01 0.01 9 1 0.09 0.04 0.05 0.00 0.02 0.00 -0.06 0.02 0.01 10 1 -0.09 0.10 0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 11 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 12 1 -0.08 0.31 0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 13 6 0.06 0.02 0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 14 1 0.20 0.01 0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 15 6 0.06 -0.02 0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 16 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 17 1 0.04 -0.22 -0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 18 1 0.04 0.22 -0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 19 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 0.39 0.01 20 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 22 1 0.00 0.00 0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 23 1 0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 16 17 18 A A A Frequencies -- 781.1948 817.5813 818.3743 Red. masses -- 1.1467 1.6032 1.5534 Frc consts -- 0.4123 0.6314 0.6130 IR Inten -- 15.4355 0.9487 26.6119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.07 -0.04 -0.08 0.01 0.00 -0.03 2 6 -0.01 -0.04 -0.01 -0.03 0.06 -0.02 -0.01 0.00 -0.01 3 6 -0.01 0.04 -0.01 0.03 0.06 0.02 0.01 0.00 0.01 4 6 -0.04 0.00 -0.02 0.07 -0.04 0.08 -0.01 0.00 0.03 5 6 -0.02 -0.02 -0.03 -0.06 -0.02 0.00 -0.04 0.00 0.01 6 1 0.19 0.10 -0.02 0.10 -0.02 -0.04 0.06 0.02 0.00 7 1 -0.05 -0.10 0.20 -0.10 -0.01 0.15 -0.07 0.02 0.11 8 6 -0.02 0.02 -0.03 0.06 -0.02 0.00 0.04 0.00 -0.01 9 1 0.19 -0.10 -0.02 -0.10 -0.02 0.04 -0.06 0.02 0.00 10 1 -0.05 0.10 0.20 0.10 -0.01 -0.15 0.07 0.02 -0.11 11 1 0.12 0.02 0.03 -0.49 0.14 -0.29 0.02 0.00 0.02 12 1 0.12 -0.02 0.03 0.49 0.14 0.29 -0.02 0.00 -0.02 13 6 -0.01 0.02 0.00 -0.02 0.04 0.01 0.12 -0.07 -0.03 14 1 0.38 -0.18 0.34 0.01 0.02 0.04 -0.40 0.20 -0.48 15 6 -0.01 -0.02 0.00 0.02 0.04 -0.01 -0.12 -0.07 0.03 16 1 0.38 0.18 0.33 -0.01 0.02 -0.04 0.40 0.20 0.48 17 1 0.27 0.08 0.09 0.28 0.01 0.07 0.13 0.05 0.00 18 1 0.27 -0.08 0.09 -0.28 0.01 -0.07 -0.13 0.05 0.00 19 8 0.00 0.01 0.00 -0.03 -0.04 0.02 -0.01 0.03 0.01 20 8 0.00 -0.01 0.00 0.03 -0.04 -0.02 0.01 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.5976 849.3902 866.8180 Red. masses -- 1.9909 1.6201 3.8476 Frc consts -- 0.8229 0.6887 1.7033 IR Inten -- 0.6362 1.7943 11.9647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 2 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 3 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 4 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 5 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 6 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 7 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 8 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 9 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 10 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 11 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 12 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 13 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 14 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 15 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 16 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 17 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 18 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8632 961.4575 961.7327 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6573 0.1785 0.7980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 -0.12 0.04 0.03 2 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.01 -0.10 0.00 3 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.02 -0.10 0.00 4 6 0.02 -0.04 -0.05 0.05 0.02 0.01 0.12 0.04 -0.03 5 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 0.07 0.04 -0.01 6 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 7 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 8 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 -0.07 0.04 0.01 9 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 10 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 11 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.05 -0.11 0.11 12 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.04 -0.11 -0.11 13 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 14 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 -0.03 0.00 0.01 15 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 16 1 0.05 0.03 0.06 0.08 0.16 0.12 0.04 0.01 -0.01 17 1 0.10 -0.23 0.24 -0.32 -0.09 -0.14 0.53 0.12 0.32 18 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 -0.54 0.12 -0.32 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 972.1265 1008.1341 1016.8914 Red. masses -- 3.5434 1.7772 5.8222 Frc consts -- 1.9730 1.0642 3.5472 IR Inten -- 62.0288 6.3562 2.3021 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 0.00 0.06 0.10 -0.01 -0.04 -0.03 2 6 0.00 0.04 0.01 -0.06 -0.08 -0.02 0.03 -0.02 0.02 3 6 0.00 0.04 -0.01 0.06 -0.08 0.02 0.03 0.02 0.02 4 6 -0.02 -0.02 0.02 0.00 0.06 -0.10 -0.01 0.04 -0.03 5 6 -0.03 -0.02 0.01 0.06 0.03 -0.06 -0.02 0.03 0.01 6 1 0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 0.09 0.05 7 1 -0.02 -0.03 0.02 0.05 0.05 -0.05 0.01 -0.04 -0.02 8 6 0.03 -0.02 -0.01 -0.06 0.03 0.06 -0.02 -0.03 0.01 9 1 -0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 -0.09 0.05 10 1 0.02 -0.03 -0.02 -0.05 0.05 0.05 0.01 0.04 -0.02 11 1 0.07 0.03 0.00 -0.51 0.01 -0.25 -0.12 0.05 0.04 12 1 -0.07 0.03 0.00 0.51 0.01 0.25 -0.12 -0.05 0.04 13 6 -0.05 0.00 0.08 0.02 -0.02 0.02 0.21 -0.04 -0.18 14 1 -0.38 -0.25 0.15 -0.12 0.01 -0.07 0.22 -0.12 -0.13 15 6 0.05 0.00 -0.08 -0.02 -0.02 -0.02 0.21 0.04 -0.18 16 1 0.38 -0.25 -0.15 0.12 0.01 0.07 0.22 0.12 -0.13 17 1 0.01 -0.02 -0.02 -0.33 -0.04 -0.01 0.08 -0.05 0.02 18 1 -0.01 -0.02 0.02 0.33 -0.04 0.01 0.08 0.05 0.02 19 8 -0.06 0.17 -0.02 -0.01 0.02 0.00 0.00 -0.18 0.07 20 8 0.06 0.17 0.02 0.01 0.02 0.00 0.00 0.18 0.07 21 6 0.00 -0.35 0.00 0.00 -0.03 0.00 -0.39 0.00 0.14 22 1 0.00 -0.23 0.00 0.00 -0.01 0.00 -0.42 0.00 0.20 23 1 0.00 -0.50 0.00 0.00 -0.05 0.00 -0.32 0.00 0.16 28 29 30 A A A Frequencies -- 1024.9474 1051.8541 1072.3364 Red. masses -- 2.8538 2.0157 1.8904 Frc consts -- 1.7663 1.3140 1.2808 IR Inten -- 4.6114 5.3942 82.6145 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 2 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 3 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 4 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 5 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 6 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 7 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 8 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 9 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 10 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 11 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 12 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 13 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 14 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 15 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 16 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 17 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 18 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 19 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 20 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 21 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 22 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 23 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1080.1963 1111.3734 1163.9707 Red. masses -- 3.0191 1.7462 1.5058 Frc consts -- 2.0756 1.2708 1.2020 IR Inten -- 1.4119 4.7891 9.4537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.10 0.04 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 3 6 0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 4 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 6 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 7 1 0.01 0.03 -0.05 -0.08 0.24 0.07 0.01 -0.02 -0.01 8 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 9 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 10 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 0.01 0.02 -0.01 11 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 12 1 -0.02 0.01 0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 13 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 14 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 -0.07 -0.13 0.07 15 6 0.13 0.00 -0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 16 1 0.60 0.07 0.07 -0.05 0.08 0.02 -0.07 0.13 0.07 17 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 18 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 19 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 0.04 20 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 0.02 0.04 21 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 -0.28 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6575 1191.3277 1198.8428 Red. masses -- 1.1793 1.1627 1.9771 Frc consts -- 0.9800 0.9723 1.6742 IR Inten -- 65.3673 0.0072 235.5594 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.02 0.04 -0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 0.04 0.06 0.01 0.00 0.00 4 6 0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 5 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 6 1 0.14 -0.28 -0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 7 1 -0.03 0.01 0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 8 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 0.14 0.28 -0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 10 1 -0.03 -0.01 0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 11 1 -0.22 0.02 0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 12 1 -0.22 -0.02 0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 13 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 14 1 0.03 0.06 -0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 15 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 0.06 16 1 0.03 -0.06 -0.07 0.03 0.00 0.01 -0.37 0.35 0.20 17 1 0.06 0.37 -0.22 -0.06 -0.36 0.21 0.03 0.21 -0.13 18 1 0.06 -0.37 -0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.13 19 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 20 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 -0.08 21 6 0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 -0.03 0.00 0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 23 1 0.12 0.00 -0.02 0.00 0.01 0.00 -0.17 0.00 0.04 37 38 39 A A A Frequencies -- 1212.5906 1233.9273 1290.5956 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3213 4.8136 3.6962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 6 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 7 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 8 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 9 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 10 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 11 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 13 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 14 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 15 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 16 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 17 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 18 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 19 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0078 1324.0207 1370.2922 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5259 9.8552 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 5 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 6 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 7 1 -0.02 0.06 0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 8 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 9 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 10 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 11 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 12 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 13 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 14 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 15 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 16 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 17 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 18 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 19 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1417 1459.6299 1461.2512 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7880 5.4391 58.7452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 2 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 3 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 5 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 6 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 7 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 8 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 9 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 10 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 11 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 12 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 13 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 14 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 15 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 16 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 17 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 18 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 19 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 20 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 46 47 48 A A A Frequencies -- 1483.5646 1518.1594 1539.0048 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6940 0.8050 9.8830 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 2 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 3 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 4 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 5 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 6 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 7 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 8 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 9 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 10 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 11 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 12 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 13 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 14 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 15 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 16 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 17 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 18 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 49 50 51 A A A Frequencies -- 1568.9703 1573.4553 1613.1512 Red. masses -- 2.6908 1.2353 3.8026 Frc consts -- 3.9027 1.8018 5.8301 IR Inten -- 18.6423 1.1882 1.7837 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 -0.09 0.00 0.05 -0.02 -0.07 -0.12 0.21 2 6 -0.03 -0.08 0.09 -0.01 -0.02 0.02 0.08 0.09 -0.21 3 6 -0.03 0.08 0.09 -0.01 0.02 0.02 -0.08 0.09 0.21 4 6 0.02 -0.19 -0.09 0.00 -0.05 -0.02 0.07 -0.12 -0.22 5 6 -0.02 0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 0.03 6 1 0.31 0.01 -0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 7 1 0.06 0.04 -0.26 0.01 0.00 -0.06 -0.03 -0.05 0.13 8 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 9 1 0.31 -0.01 -0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 10 1 0.06 -0.04 -0.26 0.01 0.00 -0.06 0.03 -0.05 -0.13 11 1 0.03 0.08 0.00 0.01 0.02 0.00 0.15 0.10 -0.24 12 1 0.03 -0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 0.24 13 6 0.00 -0.13 0.01 -0.01 -0.05 0.01 0.01 0.00 0.00 14 1 0.08 0.05 -0.13 0.04 0.02 -0.04 -0.02 0.01 -0.02 15 6 0.00 0.13 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 16 1 0.08 -0.05 -0.13 0.04 -0.02 -0.04 0.02 0.01 0.02 17 1 -0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 18 1 -0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 19 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 -0.06 0.00 0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 0.23 0.00 -0.36 -0.38 0.00 0.57 0.00 0.00 0.00 23 1 0.38 0.00 0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7024 3016.5016 3032.3290 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7450 IR Inten -- 203.6967 36.2151 76.4987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 6 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.16 -0.42 7 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 8 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 9 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.42 10 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 11 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4186 3058.2847 3111.5164 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2506 IR Inten -- 3.7218 54.7727 40.9666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 6 1 0.11 -0.20 0.53 0.10 -0.19 0.49 0.00 0.00 0.00 7 1 0.36 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 8 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 9 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 10 1 -0.36 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3562 3163.3339 3182.8070 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0027 2.4064 29.6862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.04 2 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 7 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.08 0.62 0.03 0.09 0.67 0.03 0.04 0.31 0.02 12 1 -0.09 0.62 -0.03 0.09 -0.66 0.03 -0.04 0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.13 -0.16 -0.24 -0.08 0.10 0.16 -0.26 0.31 0.49 18 1 -0.13 -0.16 0.24 -0.08 -0.11 0.16 0.26 0.31 -0.49 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 61 62 63 A A A Frequencies -- 3198.6386 3240.2332 3259.6156 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2837 0.3588 8.2289 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 14 1 0.00 0.00 0.00 -0.21 0.43 0.51 -0.20 0.44 0.51 15 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 16 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 17 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 -0.34 0.52 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 0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 923.882301806.484301945.99431 X 0.99964 0.00000 -0.02683 Y 0.00000 1.00000 -0.00001 Z 0.02683 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99904 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.6 (Joules/Mol) 121.38780 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.97 189.70 233.97 241.23 (Kelvin) 334.59 380.65 562.77 759.00 790.30 838.20 859.49 1008.57 1071.34 1123.96 1176.32 1177.46 1205.11 1222.08 1247.16 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.85 1554.16 1599.02 1674.69 1708.77 1714.05 1724.87 1744.65 1775.34 1856.88 1877.61 1904.97 1971.54 2021.68 2100.08 2102.41 2134.52 2184.29 2214.28 2257.40 2263.85 2320.96 4268.42 4340.07 4362.84 4364.41 4400.18 4476.77 4547.04 4551.33 4579.34 4602.12 4661.97 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132982D-72 -72.876206 -167.803666 Total V=0 0.126347D+17 16.101565 37.075224 Vib (Bot) 0.279622D-86 -86.553428 -199.296633 Vib (Bot) 1 0.313245D+01 0.495885 1.141817 Vib (Bot) 2 0.184164D+01 0.265205 0.610656 Vib (Bot) 3 0.154550D+01 0.189069 0.435347 Vib (Bot) 4 0.124218D+01 0.094185 0.216869 Vib (Bot) 5 0.120289D+01 0.080224 0.184724 Vib (Bot) 6 0.845980D+00 -0.072640 -0.167259 Vib (Bot) 7 0.732490D+00 -0.135198 -0.311305 Vib (Bot) 8 0.458610D+00 -0.338557 -0.779556 Vib (Bot) 9 0.303863D+00 -0.517323 -1.191180 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252115 Vib (Bot) 11 0.260888D+00 -0.583546 -1.343665 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383768 Vib (V=0) 0.265670D+03 2.424343 5.582256 Vib (V=0) 1 0.367211D+01 0.564915 1.300766 Vib (V=0) 2 0.240831D+01 0.381712 0.878924 Vib (V=0) 3 0.212437D+01 0.327230 0.753474 Vib (V=0) 4 0.183904D+01 0.264590 0.609241 Vib (V=0) 5 0.180266D+01 0.255915 0.589266 Vib (V=0) 6 0.148269D+01 0.171051 0.393859 Vib (V=0) 7 0.138687D+01 0.142036 0.327051 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645123D+06 5.809643 13.377196 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000264 -0.000000375 -0.000000584 2 6 -0.000002098 -0.000000380 0.000001158 3 6 0.000000180 0.000000269 0.000001701 4 6 0.000000836 0.000000347 -0.000001722 5 6 0.000000876 -0.000000386 -0.000001575 6 1 0.000000694 -0.000000072 -0.000001007 7 1 0.000000266 -0.000000011 -0.000001433 8 6 0.000000628 -0.000000033 -0.000001144 9 1 0.000001358 -0.000000347 -0.000001042 10 1 0.000000380 0.000000410 -0.000001873 11 1 -0.000000274 0.000000141 0.000000153 12 1 -0.000000834 -0.000000135 0.000000573 13 6 0.000002412 -0.000002774 0.000000312 14 1 -0.000000040 -0.000000876 0.000000178 15 6 0.000005691 0.000000607 -0.000001504 16 1 0.000001241 0.000000003 0.000000012 17 1 -0.000001066 0.000000258 -0.000000250 18 1 -0.000000919 0.000000006 -0.000000240 19 8 -0.000007312 0.000008784 0.000003049 20 8 0.000000991 0.000007262 -0.000000860 21 6 -0.000002581 -0.000011837 0.000000828 22 1 0.000000905 -0.000002705 0.000002908 23 1 -0.000001071 0.000001845 0.000002361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011837 RMS 0.000002558 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007370 RMS 0.000001320 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11816 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33663 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56947 0.56941 -0.17308 0.17307 0.15256 D72 D1 D29 D13 D35 1 -0.15253 0.12041 -0.12039 -0.11464 0.11462 Angle between quadratic step and forces= 72.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010912 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34814 0.00000 0.00000 0.00018 0.00018 4.34832 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R8 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34860 0.00000 0.00000 -0.00028 -0.00028 4.34832 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R18 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R19 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63215 0.00000 0.00000 -0.00003 -0.00003 2.63212 R22 2.68436 0.00001 0.00000 0.00003 0.00003 2.68440 R23 2.68442 -0.00001 0.00000 -0.00002 -0.00002 2.68440 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 A1 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 1.69855 0.00000 0.00000 -0.00006 -0.00006 1.69849 A7 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A8 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A9 1.73622 0.00000 0.00000 0.00005 0.00005 1.73626 A10 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A11 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A12 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A13 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A14 1.64390 0.00000 0.00000 0.00004 0.00004 1.64394 A15 1.73628 0.00000 0.00000 -0.00001 -0.00001 1.73626 A16 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A20 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A27 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A28 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A29 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A30 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.54599 0.00000 0.00000 0.00006 0.00006 1.54605 A32 1.86833 0.00000 0.00000 0.00006 0.00006 1.86838 A33 1.78488 0.00000 0.00000 -0.00005 -0.00005 1.78483 A34 2.22093 0.00000 0.00000 -0.00005 -0.00005 2.22089 A35 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A36 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A37 1.86843 0.00000 0.00000 -0.00005 -0.00005 1.86838 A38 1.54602 0.00000 0.00000 0.00003 0.00003 1.54605 A39 1.78486 0.00000 0.00000 -0.00003 -0.00003 1.78483 A40 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A41 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A42 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A43 1.84720 0.00000 0.00000 0.00002 0.00002 1.84721 A44 1.84718 0.00000 0.00000 0.00004 0.00004 1.84721 A45 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A46 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A47 1.91223 0.00000 0.00000 -0.00002 -0.00002 1.91220 A48 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A49 1.91219 0.00000 0.00000 0.00002 0.00002 1.91220 A50 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 D1 -0.58099 0.00000 0.00000 0.00003 0.00003 -0.58096 D2 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D3 1.15236 0.00000 0.00000 -0.00001 -0.00001 1.15234 D4 2.81017 0.00000 0.00000 0.00001 0.00001 2.81018 D5 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D6 -1.73966 0.00000 0.00000 -0.00004 -0.00004 -1.73970 D7 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D8 -2.89296 0.00000 0.00000 -0.00002 -0.00002 -2.89298 D9 2.89300 0.00000 0.00000 -0.00002 -0.00002 2.89298 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.72543 0.00000 0.00000 -0.00001 -0.00001 2.72543 D12 -1.55808 0.00000 0.00000 -0.00001 -0.00001 -1.55809 D13 0.55049 0.00000 0.00000 -0.00001 -0.00001 0.55048 D14 -0.83041 0.00000 0.00000 0.00002 0.00002 -0.83039 D15 1.16927 0.00000 0.00000 0.00002 0.00002 1.16928 D16 -3.00535 0.00000 0.00000 0.00001 0.00001 -3.00534 D17 0.96146 0.00000 0.00000 0.00006 0.00006 0.96153 D18 2.96114 0.00000 0.00000 0.00006 0.00006 2.96120 D19 -1.21348 0.00000 0.00000 0.00006 0.00006 -1.21342 D20 -0.99650 0.00000 0.00000 0.00000 0.00000 -0.99651 D21 3.03989 0.00000 0.00000 -0.00002 -0.00002 3.03987 D22 1.00147 0.00000 0.00000 -0.00003 -0.00003 1.00145 D23 1.12707 0.00000 0.00000 -0.00001 -0.00001 1.12706 D24 -1.11972 0.00000 0.00000 -0.00003 -0.00003 -1.11975 D25 3.12505 0.00000 0.00000 -0.00003 -0.00003 3.12502 D26 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D27 0.92574 0.00000 0.00000 -0.00001 -0.00001 0.92572 D28 -1.11268 0.00000 0.00000 -0.00002 -0.00002 -1.11270 D29 0.58093 0.00000 0.00000 0.00003 0.00003 0.58096 D30 -2.81020 0.00000 0.00000 0.00001 0.00001 -2.81018 D31 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D32 -0.09516 0.00000 0.00000 -0.00004 -0.00004 -0.09520 D33 -1.15232 0.00000 0.00000 -0.00003 -0.00003 -1.15234 D34 1.73974 0.00000 0.00000 -0.00005 -0.00005 1.73970 D35 -0.55046 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D36 -2.72543 0.00000 0.00000 0.00000 0.00000 -2.72542 D37 1.55809 0.00000 0.00000 0.00000 0.00000 1.55809 D38 3.00530 0.00000 0.00000 0.00005 0.00005 3.00534 D39 0.83033 0.00000 0.00000 0.00006 0.00006 0.83039 D40 -1.16934 0.00000 0.00000 0.00006 0.00006 -1.16928 D41 1.21338 0.00000 0.00000 0.00004 0.00004 1.21342 D42 -0.96158 0.00000 0.00000 0.00006 0.00006 -0.96153 D43 -2.96125 0.00000 0.00000 0.00006 0.00006 -2.96120 D44 -3.03986 0.00000 0.00000 0.00000 0.00000 -3.03987 D45 0.99650 0.00000 0.00000 0.00001 0.00001 0.99651 D46 -1.00145 0.00000 0.00000 0.00000 0.00000 -1.00145 D47 1.11976 0.00000 0.00000 -0.00001 -0.00001 1.11975 D48 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D49 -3.12501 0.00000 0.00000 -0.00001 -0.00001 -3.12502 D50 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D51 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D52 1.11270 0.00000 0.00000 -0.00001 -0.00001 1.11270 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.16733 0.00000 0.00000 -0.00002 -0.00002 2.16732 D55 -2.09731 0.00000 0.00000 -0.00001 -0.00001 -2.09732 D56 -2.16731 0.00000 0.00000 0.00000 0.00000 -2.16732 D57 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D58 2.01856 0.00000 0.00000 -0.00002 -0.00002 2.01855 D59 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 D60 -2.01853 0.00000 0.00000 -0.00002 -0.00002 -2.01855 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 1.77284 0.00000 0.00000 0.00001 0.00001 1.77285 D64 -1.91800 0.00000 0.00000 0.00006 0.00006 -1.91794 D65 -1.77274 0.00000 0.00000 -0.00011 -0.00011 -1.77285 D66 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D67 2.59245 0.00000 0.00000 -0.00006 -0.00006 2.59239 D68 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 D69 -2.59238 0.00000 0.00000 -0.00002 -0.00002 -2.59240 D70 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D71 2.16078 0.00000 0.00000 -0.00012 -0.00012 2.16065 D72 -2.47167 0.00000 0.00000 -0.00007 -0.00007 -2.47174 D73 0.18733 0.00000 0.00000 -0.00017 -0.00017 0.18717 D74 -2.16083 0.00000 0.00000 0.00018 0.00018 -2.16065 D75 -0.18728 0.00000 0.00000 0.00011 0.00011 -0.18717 D76 2.47158 0.00000 0.00000 0.00016 0.00016 2.47174 D77 -0.30168 0.00000 0.00000 0.00024 0.00024 -0.30144 D78 1.78300 0.00000 0.00000 0.00024 0.00024 1.78325 D79 -2.37626 0.00000 0.00000 0.00022 0.00022 -2.37604 D80 0.30165 0.00000 0.00000 -0.00021 -0.00021 0.30144 D81 -1.78301 0.00000 0.00000 -0.00024 -0.00024 -1.78325 D82 2.37626 0.00000 0.00000 -0.00023 -0.00023 2.37604 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-2.057839D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,15) 2.3009 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 2.3012 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0983 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,8) 1.5577 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0983 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0987 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(13,15) 1.3834 -DE/DX = 0.0 ! ! R19 R(13,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R21 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5409 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.131 -DE/DX = 0.0 ! ! A3 A(4,1,17) 119.7621 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.6685 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0007 -DE/DX = 0.0 ! ! A6 A(1,2,15) 97.3195 -DE/DX = 0.0 ! ! A7 A(5,2,12) 115.9483 -DE/DX = 0.0 ! ! A8 A(5,2,15) 94.1912 -DE/DX = 0.0 ! ! A9 A(12,2,15) 99.4778 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.669 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0013 -DE/DX = 0.0 ! ! A12 A(4,3,13) 97.3149 -DE/DX = 0.0 ! ! A13 A(8,3,11) 115.9489 -DE/DX = 0.0 ! ! A14 A(8,3,13) 94.1884 -DE/DX = 0.0 ! ! A15 A(11,3,13) 99.4813 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5417 -DE/DX = 0.0 ! ! A17 A(1,4,18) 119.7618 -DE/DX = 0.0 ! ! A18 A(3,4,18) 120.1309 -DE/DX = 0.0 ! ! A19 A(2,5,6) 110.1647 -DE/DX = 0.0 ! ! A20 A(2,5,7) 108.0582 -DE/DX = 0.0 ! ! A21 A(2,5,8) 112.8254 -DE/DX = 0.0 ! ! A22 A(6,5,7) 105.3238 -DE/DX = 0.0 ! ! A23 A(6,5,8) 110.9627 -DE/DX = 0.0 ! ! A24 A(7,5,8) 109.1842 -DE/DX = 0.0 ! ! A25 A(3,8,5) 112.8256 -DE/DX = 0.0 ! ! A26 A(3,8,9) 110.1652 -DE/DX = 0.0 ! ! A27 A(3,8,10) 108.0577 -DE/DX = 0.0 ! ! A28 A(5,8,9) 110.9631 -DE/DX = 0.0 ! ! A29 A(5,8,10) 109.1837 -DE/DX = 0.0 ! ! A30 A(9,8,10) 105.3236 -DE/DX = 0.0 ! ! A31 A(3,13,14) 88.5785 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.0472 -DE/DX = 0.0 ! ! A33 A(3,13,19) 102.2661 -DE/DX = 0.0 ! ! A34 A(14,13,15) 127.2501 -DE/DX = 0.0 ! ! A35 A(14,13,19) 116.4619 -DE/DX = 0.0 ! ! A36 A(15,13,19) 108.9509 -DE/DX = 0.0 ! ! A37 A(2,15,13) 107.0534 -DE/DX = 0.0 ! ! A38 A(2,15,16) 88.5805 -DE/DX = 0.0 ! ! A39 A(2,15,20) 102.2651 -DE/DX = 0.0 ! ! A40 A(13,15,16) 127.2465 -DE/DX = 0.0 ! ! A41 A(13,15,20) 108.9505 -DE/DX = 0.0 ! ! A42 A(16,15,20) 116.4618 -DE/DX = 0.0 ! ! A43 A(13,19,21) 105.8365 -DE/DX = 0.0 ! ! A44 A(15,20,21) 105.8354 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2915 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8893 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5625 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8909 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5602 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5843 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -33.2884 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 171.156 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 66.0253 -DE/DX = 0.0 ! ! D4 D(17,1,2,5) 161.0111 -DE/DX = 0.0 ! ! D5 D(17,1,2,12) 5.4556 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) -99.6752 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0024 -DE/DX = 0.0 ! ! D8 D(2,1,4,18) -165.7545 -DE/DX = 0.0 ! ! D9 D(17,1,4,3) 165.7569 -DE/DX = 0.0 ! ! D10 D(17,1,4,18) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 156.1558 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -89.2715 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 31.5406 -DE/DX = 0.0 ! ! D14 D(12,2,5,6) -47.5788 -DE/DX = 0.0 ! ! D15 D(12,2,5,7) 66.994 -DE/DX = 0.0 ! ! D16 D(12,2,5,8) -172.194 -DE/DX = 0.0 ! ! D17 D(15,2,5,6) 55.0878 -DE/DX = 0.0 ! ! D18 D(15,2,5,7) 169.6606 -DE/DX = 0.0 ! ! D19 D(15,2,5,8) -69.5274 -DE/DX = 0.0 ! ! D20 D(1,2,15,13) -57.0955 -DE/DX = 0.0 ! ! D21 D(1,2,15,16) 174.1728 -DE/DX = 0.0 ! ! D22 D(1,2,15,20) 57.3802 -DE/DX = 0.0 ! ! D23 D(5,2,15,13) 64.5762 -DE/DX = 0.0 ! ! D24 D(5,2,15,16) -64.1555 -DE/DX = 0.0 ! ! D25 D(5,2,15,20) 179.0519 -DE/DX = 0.0 ! ! D26 D(12,2,15,13) -178.2276 -DE/DX = 0.0 ! ! D27 D(12,2,15,16) 53.0407 -DE/DX = 0.0 ! ! D28 D(12,2,15,20) -63.7519 -DE/DX = 0.0 ! ! D29 D(8,3,4,1) 33.2848 -DE/DX = 0.0 ! ! D30 D(8,3,4,18) -161.0124 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) -171.1549 -DE/DX = 0.0 ! ! D32 D(11,3,4,18) -5.4521 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -66.0228 -DE/DX = 0.0 ! ! D34 D(13,3,4,18) 99.68 -DE/DX = 0.0 ! ! D35 D(4,3,8,5) -31.5393 -DE/DX = 0.0 ! ! D36 D(4,3,8,9) -156.1556 -DE/DX = 0.0 ! ! D37 D(4,3,8,10) 89.2719 -DE/DX = 0.0 ! ! D38 D(11,3,8,5) 172.1908 -DE/DX = 0.0 ! ! D39 D(11,3,8,9) 47.5745 -DE/DX = 0.0 ! ! D40 D(11,3,8,10) -66.9981 -DE/DX = 0.0 ! ! D41 D(13,3,8,5) 69.5215 -DE/DX = 0.0 ! ! D42 D(13,3,8,9) -55.0947 -DE/DX = 0.0 ! ! D43 D(13,3,8,10) -169.6673 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) -174.1713 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) 57.0953 -DE/DX = 0.0 ! ! D46 D(4,3,13,19) -57.3789 -DE/DX = 0.0 ! ! D47 D(8,3,13,14) 64.1578 -DE/DX = 0.0 ! ! D48 D(8,3,13,15) -64.5757 -DE/DX = 0.0 ! ! D49 D(8,3,13,19) -179.0499 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -53.039 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 178.2275 -DE/DX = 0.0 ! ! D52 D(11,3,13,19) 63.7533 -DE/DX = 0.0 ! ! D53 D(2,5,8,3) -0.0001 -DE/DX = 0.0 ! ! D54 D(2,5,8,9) 124.1789 -DE/DX = 0.0 ! ! D55 D(2,5,8,10) -120.1669 -DE/DX = 0.0 ! ! D56 D(6,5,8,3) -124.178 -DE/DX = 0.0 ! ! D57 D(6,5,8,9) 0.001 -DE/DX = 0.0 ! ! D58 D(6,5,8,10) 115.6552 -DE/DX = 0.0 ! ! D59 D(7,5,8,3) 120.1676 -DE/DX = 0.0 ! ! D60 D(7,5,8,9) -115.6534 -DE/DX = 0.0 ! ! D61 D(7,5,8,10) 0.0007 -DE/DX = 0.0 ! ! D62 D(3,13,15,2) -0.0001 -DE/DX = 0.0 ! ! D63 D(3,13,15,16) 101.5765 -DE/DX = 0.0 ! ! D64 D(3,13,15,20) -109.8931 -DE/DX = 0.0 ! ! D65 D(14,13,15,2) -101.5705 -DE/DX = 0.0 ! ! D66 D(14,13,15,16) 0.0061 -DE/DX = 0.0 ! ! D67 D(14,13,15,20) 148.5365 -DE/DX = 0.0 ! ! D68 D(19,13,15,2) 109.8913 -DE/DX = 0.0 ! ! D69 D(19,13,15,16) -148.5322 -DE/DX = 0.0 ! ! D70 D(19,13,15,20) -0.0018 -DE/DX = 0.0 ! ! D71 D(3,13,19,21) 123.8033 -DE/DX = 0.0 ! ! D72 D(14,13,19,21) -141.6161 -DE/DX = 0.0 ! ! D73 D(15,13,19,21) 10.7334 -DE/DX = 0.0 ! ! D74 D(2,15,20,21) -123.8066 -DE/DX = 0.0 ! ! D75 D(13,15,20,21) -10.7303 -DE/DX = 0.0 ! ! D76 D(16,15,20,21) 141.611 -DE/DX = 0.0 ! ! D77 D(13,19,21,20) -17.2847 -DE/DX = 0.0 ! ! D78 D(13,19,21,22) 102.1586 -DE/DX = 0.0 ! ! D79 D(13,19,21,23) -136.1495 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) 17.2835 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -102.1588 -DE/DX = 0.0 ! ! 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GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 41 minutes 47.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 19:37:28 2018.