Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9524. 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 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\y3com\exercise (2)\E2endoTS631G.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 0.60011 0.70341 1.45276 C 0.99018 1.35659 0.29138 C 0.99088 -1.35677 0.29062 C 0.60033 -0.7045 1.4523 H 0.13825 1.24851 2.27067 H 0.13848 -1.25026 2.26978 C 2.08069 0.7717 -0.57415 H 2.01765 1.15742 -1.60846 H 3.05421 1.13774 -0.1827 C 2.08135 -0.77086 -0.5742 H 2.0194 -1.15659 -1.60856 H 3.05491 -1.13605 -0.18203 H 0.83653 -2.43009 0.188 H 0.83574 2.43003 0.18979 C -0.62243 -0.69926 -0.95631 H -0.29494 -1.41361 -1.68723 C -0.62253 0.70011 -0.95558 H -0.29547 1.41515 -1.68606 O -1.74894 -1.16432 -0.24441 O -1.74932 1.1642 -0.24335 C -2.40386 -0.00041 0.32816 H -3.44943 -0.00043 -0.0043 H -2.23749 -0.0009 1.41334 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 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) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1417 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5101 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1424 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1113 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3994 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4114 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 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) 118.0439 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8865 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1483 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.0071 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.1205 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.5428 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.5075 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 95.2413 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 98.1069 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.0033 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.1279 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.5261 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.5134 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 95.2437 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 98.0989 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0431 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1472 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8888 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 111.0918 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.6468 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8078 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.3403 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.4162 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2096 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.8098 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 111.0964 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 107.6395 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.4182 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.2068 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.3414 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 87.8408 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.8577 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 101.9079 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.7584 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 111.5771 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 109.2187 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.8652 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 87.8558 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 101.9203 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.7491 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 109.2152 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 111.571 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 107.1309 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 107.1302 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4977 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0657 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7128 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0662 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7155 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3554 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.4328 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.0669 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.1049 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 155.5372 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 0.0369 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -103.9251 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0141 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -169.1031 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 169.1281 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0109 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 158.2877 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -86.862 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 33.691 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -45.1301 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 69.7202 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -169.7268 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 56.4465 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 171.2968 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -68.1503 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.2612 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 169.2647 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 57.6653 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 63.9864 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -69.4876 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 178.9129 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -179.2782 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 47.2477 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -64.3517 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 35.4297 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -155.5375 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -169.0436 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -0.0108 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.0996 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 103.9332 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -33.7394 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -158.3438 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 86.8064 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 169.6526 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.0482 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -69.8016 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 68.0828 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -56.5216 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -171.3714 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -169.2714 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.2525 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -57.6694 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 69.4876 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -63.9885 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -178.9104 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -47.2528 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 179.2711 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 64.3492 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0334 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 125.0078 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -119.6115 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.9319 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0425 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 115.4232 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 119.6882 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -115.3374 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0433 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0059 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 103.5965 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -110.0025 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -103.5607 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.03 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 146.4309 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 109.9979 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -146.4114 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0105 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 108.3975 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -159.196 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -5.5191 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -108.3938 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 5.5358 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 159.1796 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 8.7406 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 124.6411 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -108.2372 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -8.7467 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -124.6469 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 108.2293 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 0.600106 0.703406 1.452755 2 6 0 0.990175 1.356591 0.291376 3 6 0 0.990877 -1.356769 0.290616 4 6 0 0.600327 -0.704501 1.452296 5 1 0 0.138254 1.248506 2.270671 6 1 0 0.138483 -1.250264 2.269781 7 6 0 2.080691 0.771701 -0.574147 8 1 0 2.017647 1.157415 -1.608464 9 1 0 3.054206 1.137744 -0.182702 10 6 0 2.081350 -0.770860 -0.574196 11 1 0 2.019404 -1.156593 -1.608558 12 1 0 3.054913 -1.136051 -0.182026 13 1 0 0.836526 -2.430091 0.188003 14 1 0 0.835742 2.430026 0.189793 15 6 0 -0.622430 -0.699261 -0.956309 16 1 0 -0.294939 -1.413608 -1.687231 17 6 0 -0.622533 0.700106 -0.955581 18 1 0 -0.295472 1.415153 -1.686059 19 8 0 -1.748938 -1.164317 -0.244406 20 8 0 -1.749316 1.164197 -0.243352 21 6 0 -2.403863 -0.000406 0.328159 22 1 0 -3.449433 -0.000426 -0.004302 23 1 0 -2.237492 -0.000896 1.413336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388382 0.000000 3 C 2.397413 2.713360 0.000000 4 C 1.407907 2.397461 1.388338 0.000000 5 H 1.086015 2.157559 3.381574 2.167368 0.000000 6 H 2.167361 3.381591 2.157548 1.086020 2.498770 7 C 2.511001 1.510116 2.542812 2.911550 3.477556 8 H 3.403911 2.169046 3.313892 3.852763 4.311392 9 H 2.980935 2.129053 3.271689 3.476867 3.812359 10 C 2.911370 2.542818 1.510073 2.510877 3.993336 11 H 3.853004 3.314386 2.169055 3.403967 4.936765 12 H 3.475944 3.271164 2.128932 2.980308 4.495413 13 H 3.387373 3.791208 1.089208 2.152182 4.284526 14 H 2.152165 1.089234 3.791312 3.387417 2.492495 15 C 3.043954 2.895469 2.142405 2.701211 3.845236 16 H 3.891319 3.638737 2.359753 3.340803 4.789519 17 C 2.700915 2.141659 2.896003 3.044040 3.359798 18 H 3.340778 2.359357 3.639435 3.891614 3.983918 19 O 3.447717 3.760955 2.798191 2.934157 3.963435 20 O 2.934091 2.797814 3.761522 3.447909 3.144891 21 C 3.283884 3.655446 3.655871 3.283990 3.434457 22 H 4.360867 4.651778 4.652203 4.360958 4.427960 23 H 2.923963 3.676874 3.677126 2.924003 2.817836 6 7 8 9 10 6 H 0.000000 7 C 3.993550 0.000000 8 H 4.936493 1.105695 0.000000 9 H 4.496520 1.111282 1.762850 0.000000 10 C 3.477465 1.542561 2.189067 2.177725 0.000000 11 H 4.311398 2.189082 2.314009 2.892726 1.105682 12 H 3.811819 2.177702 2.893205 2.273795 1.111300 13 H 2.492600 3.518564 4.182408 4.217223 2.209883 14 H 4.284513 2.209874 2.500033 2.594288 3.518649 15 C 3.360097 3.101071 3.292804 4.182189 2.731586 16 H 3.984028 3.414403 3.458962 4.470993 2.701615 17 C 3.845263 2.730941 2.757887 3.782496 3.101641 18 H 4.789722 2.701209 2.328727 3.682035 3.415285 19 O 3.144977 4.303830 4.630146 5.326677 3.864541 20 O 3.963489 3.864251 4.006693 4.803978 4.304405 21 C 3.434467 4.639130 4.963951 5.598829 4.639502 22 H 4.427944 5.612769 5.814026 6.604890 5.613191 23 H 2.817743 4.815984 5.345949 5.643218 4.816173 11 12 13 14 15 11 H 0.000000 12 H 1.762865 0.000000 13 H 2.499726 2.594745 0.000000 14 H 4.183176 4.216619 4.860117 0.000000 15 C 2.759324 3.783273 2.536489 3.637616 0.000000 16 H 2.329899 3.682959 2.414530 4.424385 1.073214 17 C 3.294471 4.182519 3.637962 2.535956 1.399367 18 H 3.461002 4.471670 4.424865 2.414215 2.260571 19 O 4.007664 4.804339 2.910977 4.448416 1.411419 20 O 4.631750 5.326868 4.448770 2.910749 2.291431 21 C 4.965172 5.598948 4.052547 4.052306 2.304726 22 H 5.815371 6.605130 4.930487 4.930263 3.063761 23 H 5.346835 5.642987 4.105121 4.105022 2.951501 16 17 18 19 20 16 H 0.000000 17 C 2.260623 0.000000 18 H 2.828761 1.073247 0.000000 19 O 2.063493 2.291426 3.293113 0.000000 20 O 3.293187 1.411485 2.063503 2.328514 0.000000 21 C 3.241373 2.304743 3.241326 1.453082 1.453051 22 H 3.844498 3.063828 3.844430 2.074602 2.074582 23 H 3.922089 2.951485 3.922102 2.083349 2.083356 21 22 23 21 C 0.000000 22 H 1.097154 0.000000 23 H 1.097856 1.865073 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 0.600106 0.703406 1.452755 2 6 0 0.990175 1.356591 0.291376 3 6 0 0.990877 -1.356769 0.290616 4 6 0 0.600327 -0.704501 1.452296 5 1 0 0.138254 1.248506 2.270671 6 1 0 0.138483 -1.250264 2.269781 7 6 0 2.080691 0.771701 -0.574147 8 1 0 2.017647 1.157415 -1.608464 9 1 0 3.054206 1.137744 -0.182702 10 6 0 2.081350 -0.770860 -0.574196 11 1 0 2.019404 -1.156593 -1.608558 12 1 0 3.054913 -1.136051 -0.182026 13 1 0 0.836526 -2.430091 0.188003 14 1 0 0.835742 2.430026 0.189793 15 6 0 -0.622430 -0.699261 -0.956309 16 1 0 -0.294939 -1.413608 -1.687231 17 6 0 -0.622533 0.700106 -0.955581 18 1 0 -0.295472 1.415153 -1.686059 19 8 0 -1.748938 -1.164317 -0.244406 20 8 0 -1.749316 1.164197 -0.243352 21 6 0 -2.403863 -0.000406 0.328159 22 1 0 -3.449433 -0.000426 -0.004302 23 1 0 -2.237492 -0.000896 1.413336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533317 1.0814888 0.9943441 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134035798683 1.329244795557 2.745309272544 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 1.134035798683 1.329244795557 2.745309272544 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 1.134035798683 1.329244795557 2.745309272544 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134035798683 1.329244795557 2.745309272544 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.871159353104 2.563585576690 0.550621026059 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 1.871159353104 2.563585576690 0.550621026059 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 1.871159353104 2.563585576690 0.550621026059 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.871159353104 2.563585576690 0.550621026059 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.872486059273 -2.563921723206 0.549184834198 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 1.872486059273 -2.563921723206 0.549184834198 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 1.872486059273 -2.563921723206 0.549184834198 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.872486059273 -2.563921723206 0.549184834198 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.134453489607 -1.331313855006 2.744441888249 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 1.134453489607 -1.331313855006 2.744441888249 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 1.134453489607 -1.331313855006 2.744441888249 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.134453489607 -1.331313855006 2.744441888249 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.261261980967 2.359334490435 4.290946512249 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.261261980967 2.359334490435 4.290946512249 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.261694837310 -2.362656478626 4.289264655991 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.261694837310 -2.362656478626 4.289264655991 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.931935962161 1.458303706422 -1.084980405654 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 3.931935962161 1.458303706422 -1.084980405654 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 3.931935962161 1.458303706422 -1.084980405654 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.931935962161 1.458303706422 -1.084980405654 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.812800051005 2.187197529290 -3.039556270242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.812800051005 2.187197529290 -3.039556270242 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 5.771612682441 2.150024771771 -0.345256559567 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 5.771612682441 2.150024771771 -0.345256559567 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.933181359008 -1.456714126819 -1.085073002235 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.933181359008 -1.456714126819 -1.085073002235 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.933181359008 -1.456714126819 -1.085073002235 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.933181359008 -1.456714126819 -1.085073002235 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.816120400815 -2.185643859939 -3.039733904499 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 3.816120400815 -2.185643859939 -3.039733904499 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.772948818057 -2.146825060523 -0.343979104701 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 5.772948818057 -2.146825060523 -0.343979104701 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.580804987782 -4.592206362344 0.355274366524 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.580804987782 -4.592206362344 0.355274366524 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.579323230374 4.592083741404 0.358656976302 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.579323230374 4.592083741404 0.358656976302 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.176222367691 -1.321411743437 -1.807161924050 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.176222367691 -1.321411743437 -1.807161924050 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.176222367691 -1.321411743437 -1.807161924050 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.176222367691 -1.321411743437 -1.807161924050 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.557354035528 -2.671331922993 -3.188404328551 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.557354035528 -2.671331922993 -3.188404328551 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.176417070558 1.323008645956 -1.805786203425 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -1.176417070558 1.323008645956 -1.805786203425 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -1.176417070558 1.323008645956 -1.805786203425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.176417070558 1.323008645956 -1.805786203425 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.558361383018 2.674251662372 -3.186189569524 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 -0.558361383018 2.674251662372 -3.186189569524 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.305013953898 -2.200240269059 -0.461860220871 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 -3.305013953898 -2.200240269059 -0.461860220871 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 -3.305013953898 -2.200240269059 -0.461860220871 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.305013953898 -2.200240269059 -0.461860220871 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.305728372004 2.200013487515 -0.459868449526 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 -3.305728372004 2.200013487515 -0.459868449526 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 -3.305728372004 2.200013487515 -0.459868449526 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.305728372004 2.200013487515 -0.459868449526 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.542642892277 -0.000767264590 0.620130822405 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 -4.542642892277 -0.000767264590 0.620130822405 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 -4.542642892277 -0.000767264590 0.620130822405 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.542642892277 -0.000767264590 0.620130822405 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.518483845038 -0.000805104747 -0.008129417460 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 -6.518483845038 -0.000805104747 -0.008129417460 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.228247265802 -0.001693223134 2.670818158112 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 -4.228247265802 -0.001693223134 2.670818158112 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 658.6099657505 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= 9.75D-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) = -500.485113484 A.U. after 15 cycles NFock= 15 Conv=0.34D-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 4.16D-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= 5.00D-10 3.32D-06. 60 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= 3.71D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 391 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 -- -19.16391 -19.16389 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18712 -10.18683 -10.18666 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73393 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19883 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01910 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13654 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17746 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24264 0.24356 0.24620 Alpha virt. eigenvalues -- 0.30903 0.31326 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47747 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56856 0.57742 Alpha virt. eigenvalues -- 0.58340 0.60442 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70219 0.72661 0.74489 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80106 0.81625 0.83723 0.83794 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86488 0.88052 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90782 0.93824 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98250 1.02987 Alpha virt. eigenvalues -- 1.06451 1.08628 1.12203 1.14491 1.14720 Alpha virt. eigenvalues -- 1.19664 1.22467 1.23179 1.24549 1.29745 Alpha virt. eigenvalues -- 1.34491 1.37463 1.43125 1.44013 1.46359 Alpha virt. eigenvalues -- 1.47633 1.48044 1.54389 1.58080 1.63308 Alpha virt. eigenvalues -- 1.65281 1.65744 1.71052 1.72673 1.75628 Alpha virt. eigenvalues -- 1.76379 1.78710 1.85415 1.86718 1.89051 Alpha virt. eigenvalues -- 1.90425 1.93703 1.97110 1.98522 1.99430 Alpha virt. eigenvalues -- 2.01702 2.02781 2.02906 2.07052 2.09494 Alpha virt. eigenvalues -- 2.12025 2.15211 2.17240 2.19876 2.24161 Alpha virt. eigenvalues -- 2.24886 2.28817 2.29745 2.31931 2.32814 Alpha virt. eigenvalues -- 2.36715 2.40701 2.41056 2.44794 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51505 2.54841 2.59472 2.63290 Alpha virt. eigenvalues -- 2.65855 2.68554 2.69545 2.70089 2.73518 Alpha virt. eigenvalues -- 2.75552 2.83976 2.85340 2.86958 2.93932 Alpha virt. eigenvalues -- 3.12534 3.13301 4.01601 4.11848 4.15138 Alpha virt. eigenvalues -- 4.24722 4.28717 4.39000 4.42131 4.46475 Alpha virt. eigenvalues -- 4.52191 4.64571 4.89269 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16389 -10.28646 -10.24268 -10.24215 1 1 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 2 2S -0.00007 0.00005 -0.00013 -0.00024 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 0.00001 -0.00003 -0.00001 0.00016 -0.00016 6 3S 0.00075 -0.00054 0.00132 -0.00003 -0.00142 7 3PX -0.00005 0.00004 -0.00006 -0.00006 0.00032 8 3PY -0.00021 0.00018 0.00025 -0.00032 0.00161 9 3PZ -0.00022 0.00020 -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 0.00003 -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 0.00000 -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 -0.00048 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 -0.00041 0.00085 -0.00123 0.00203 -0.00437 22 3PX 0.00005 0.00026 0.00029 -0.00111 0.00154 23 3PY 0.00020 -0.00031 0.00060 -0.00031 0.00116 24 3PZ -0.00004 -0.00034 -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 0.00000 0.00002 0.00005 -0.00011 0.00018 28 4XY 0.00000 -0.00002 -0.00004 0.00010 -0.00017 29 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 30 4YZ 0.00000 0.00002 0.00001 0.00001 -0.00004 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 32 2S -0.00010 0.00001 0.00017 -0.00047 -0.00102 33 2PX -0.00007 -0.00002 -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 0.00093 -0.00020 -0.00123 0.00198 0.00439 37 3PX 0.00024 0.00011 0.00029 -0.00110 -0.00155 38 3PY 0.00035 -0.00012 -0.00060 0.00030 0.00117 39 3PZ -0.00032 -0.00012 -0.00042 -0.00013 0.00011 40 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 41 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 42 4ZZ 0.00001 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 -0.00005 -0.00013 -0.00024 -0.00048 48 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 49 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 50 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 51 3S -0.00070 0.00060 0.00131 -0.00005 0.00142 52 3PX 0.00005 -0.00004 -0.00006 -0.00006 -0.00032 53 3PY -0.00023 0.00017 -0.00025 0.00030 0.00161 54 3PZ 0.00025 -0.00017 -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 -0.00015 57 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 -0.00011 58 4XY 0.00001 -0.00001 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 H 1S -0.00002 0.00003 -0.00003 0.00008 0.00000 62 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 63 6 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 64 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 65 7 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 66 2S -0.00004 0.00013 -0.00005 -0.00013 0.00011 67 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 68 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 69 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 70 3S 0.00039 -0.00093 0.00014 0.00028 0.00032 71 3PX -0.00022 0.00047 -0.00023 -0.00037 0.00039 72 3PY -0.00015 0.00002 -0.00017 0.00004 -0.00019 73 3PZ 0.00002 -0.00012 0.00008 -0.00035 0.00053 74 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 75 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 76 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 77 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 78 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 79 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 80 8 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 81 2S 0.00001 -0.00003 0.00006 -0.00037 0.00026 82 9 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 83 2S 0.00005 -0.00009 0.00008 0.00039 -0.00042 84 10 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 85 2S 0.00014 -0.00001 -0.00005 -0.00012 -0.00011 86 2PX -0.00001 0.00001 0.00001 0.00013 0.00014 87 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 88 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 89 3S -0.00099 0.00016 0.00014 0.00027 -0.00031 90 3PX 0.00050 -0.00011 -0.00022 -0.00036 -0.00040 91 3PY -0.00005 0.00014 0.00017 -0.00004 -0.00019 92 3PZ -0.00012 0.00000 0.00008 -0.00035 -0.00053 93 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 94 4YY 0.00003 0.00001 -0.00003 -0.00006 -0.00005 95 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 96 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 97 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 98 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 99 11 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 100 2S -0.00003 0.00001 0.00006 -0.00037 -0.00027 101 12 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 102 2S -0.00010 0.00003 0.00008 0.00039 0.00043 103 13 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 104 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 105 14 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 106 2S -0.00004 0.00003 -0.00016 -0.00016 0.00019 107 15 C 1S 0.00000 -0.00001 -0.00015 0.69798 0.70652 108 2S 0.00024 0.00010 -0.00042 0.03449 0.03602 109 2PX -0.00028 0.00001 -0.00001 -0.00032 -0.00028 110 2PY -0.00015 -0.00004 -0.00014 -0.00022 0.00013 111 2PZ 0.00017 -0.00001 0.00000 0.00053 0.00063 112 3S -0.00209 -0.00011 0.00097 -0.00794 -0.02106 113 3PX 0.00116 -0.00032 -0.00072 -0.00015 0.00040 114 3PY 0.00073 0.00012 0.00052 0.00081 -0.00506 115 3PZ -0.00077 0.00029 0.00075 -0.00101 -0.00367 116 4XX 0.00014 -0.00002 0.00007 -0.00630 -0.00609 117 4YY 0.00011 -0.00009 -0.00004 -0.00634 -0.00576 118 4ZZ 0.00006 -0.00003 -0.00006 -0.00629 -0.00604 119 4XY 0.00009 0.00003 -0.00004 0.00007 -0.00005 120 4XZ -0.00008 0.00001 -0.00015 -0.00017 -0.00015 121 4YZ -0.00006 -0.00003 -0.00001 0.00011 0.00003 122 16 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 123 2S 0.00007 0.00013 0.00034 0.00161 0.00053 124 17 C 1S -0.00001 0.00000 -0.00015 0.70617 -0.69834 125 2S 0.00004 0.00025 -0.00042 0.03491 -0.03561 126 2PX 0.00008 -0.00027 -0.00001 -0.00032 0.00027 127 2PY 0.00000 0.00016 0.00014 0.00022 0.00013 128 2PZ -0.00005 0.00017 0.00000 0.00054 -0.00063 129 3S 0.00039 -0.00206 0.00097 -0.00819 0.02097 130 3PX -0.00058 0.00106 -0.00072 -0.00015 -0.00040 131 3PY 0.00006 -0.00073 -0.00052 -0.00075 -0.00508 132 3PZ 0.00046 -0.00068 0.00075 -0.00106 0.00366 133 4XX -0.00005 0.00013 0.00007 -0.00637 0.00602 134 4YY -0.00011 0.00008 -0.00004 -0.00640 0.00569 135 4ZZ -0.00004 0.00005 -0.00006 -0.00636 0.00597 136 4XY -0.00001 -0.00009 0.00004 -0.00007 -0.00005 137 4XZ 0.00002 -0.00007 -0.00015 -0.00017 0.00015 138 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 139 18 H 1S 0.00005 0.00011 0.00006 -0.00022 0.00011 140 2S 0.00011 0.00010 0.00034 0.00161 -0.00051 141 19 O 1S 0.98571 0.11777 -0.00008 -0.00004 -0.00015 142 2S 0.02554 0.00311 -0.00008 0.00002 -0.00046 143 2PX 0.00024 0.00002 0.00008 -0.00008 -0.00005 144 2PY 0.00085 0.00009 0.00000 0.00003 -0.00004 145 2PZ -0.00009 0.00000 -0.00006 0.00007 0.00001 146 3S 0.01295 0.00140 0.00171 0.00044 0.00429 147 3PX 0.00039 -0.00006 -0.00059 0.00045 0.00080 148 3PY 0.00037 0.00015 -0.00011 -0.00060 0.00050 149 3PZ -0.00015 0.00000 0.00043 -0.00024 -0.00002 150 4XX -0.00814 -0.00095 -0.00019 -0.00019 -0.00042 151 4YY -0.00820 -0.00101 -0.00051 -0.00004 -0.00042 152 4ZZ -0.00813 -0.00095 -0.00007 -0.00008 -0.00036 153 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 154 4XZ 0.00003 0.00003 0.00017 0.00028 0.00034 155 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 156 20 O 1S -0.11776 0.98571 -0.00008 -0.00004 0.00015 157 2S -0.00299 0.02555 -0.00008 0.00002 0.00046 158 2PX -0.00003 0.00024 0.00008 -0.00008 0.00005 159 2PY 0.00012 -0.00085 0.00000 -0.00003 -0.00004 160 2PZ 0.00003 -0.00009 -0.00006 0.00007 -0.00001 161 3S -0.00169 0.01291 0.00171 0.00049 -0.00429 162 3PX -0.00015 0.00036 -0.00059 0.00046 -0.00080 163 3PY -0.00006 -0.00039 0.00011 0.00059 0.00050 164 3PZ 0.00003 -0.00014 0.00043 -0.00024 0.00001 165 4XX 0.00099 -0.00813 -0.00019 -0.00020 0.00042 166 4YY 0.00095 -0.00821 -0.00051 -0.00005 0.00042 167 4ZZ 0.00099 -0.00813 -0.00007 -0.00009 0.00036 168 4XY 0.00001 -0.00001 -0.00017 0.00009 -0.00015 169 4XZ 0.00002 0.00004 0.00017 0.00028 -0.00034 170 4YZ -0.00001 0.00001 0.00018 -0.00005 0.00012 171 21 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 172 2S 0.00017 0.00022 0.04856 -0.00063 0.00000 173 2PX 0.00011 0.00014 0.00075 0.00005 0.00000 174 2PY -0.00031 0.00025 0.00000 0.00000 0.00012 175 2PZ -0.00011 -0.00014 -0.00055 -0.00008 0.00000 176 3S -0.00169 -0.00215 -0.01419 0.00283 0.00002 177 3PX -0.00036 -0.00045 -0.00099 0.00136 0.00001 178 3PY 0.00085 -0.00067 0.00000 0.00000 0.00018 179 3PZ 0.00036 0.00046 0.00022 -0.00067 0.00000 180 4XX 0.00008 0.00011 -0.00869 0.00008 0.00000 181 4YY 0.00027 0.00034 -0.00878 -0.00001 0.00000 182 4ZZ 0.00007 0.00009 -0.00871 -0.00005 0.00000 183 4XY -0.00013 0.00011 0.00000 0.00000 0.00000 184 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 185 4YZ 0.00014 -0.00011 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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 4.882675 0.527974 -0.040497 0.551369 0.368953 -0.050676 2 C 0.527974 5.034214 -0.023549 -0.040463 -0.050514 0.005936 3 C -0.040497 -0.023549 5.034144 0.528022 0.005938 -0.050519 4 C 0.551369 -0.040463 0.528022 4.882544 -0.050670 0.368951 5 H 0.368953 -0.050514 0.005938 -0.050670 0.612705 -0.007235 6 H -0.050676 0.005936 -0.050519 0.368951 -0.007235 0.612716 7 C -0.024930 0.365888 -0.038508 -0.029309 0.005176 -0.000131 8 H 0.004049 -0.039181 0.002017 0.000771 -0.000175 0.000015 9 H -0.006284 -0.033010 0.002075 0.002363 -0.000024 0.000006 10 C -0.029299 -0.038507 0.365930 -0.024940 -0.000132 0.005176 11 H 0.000770 0.002022 -0.039139 0.004050 0.000015 -0.000175 12 H 0.002369 0.002070 -0.033047 -0.006298 0.000005 -0.000024 13 H 0.006848 0.000278 0.361982 -0.036896 -0.000140 -0.007364 14 H -0.036891 0.361978 0.000279 0.006847 -0.007364 -0.000140 15 C -0.036094 -0.012663 0.159064 -0.021665 0.000523 0.000658 16 H 0.001386 0.002270 -0.034812 0.000167 0.000013 -0.000176 17 C -0.021729 0.159150 -0.012629 -0.036056 0.000656 0.000524 18 H 0.000173 -0.034858 0.002268 0.001386 -0.000176 0.000013 19 O 0.002960 -0.000167 -0.032974 0.003092 -0.000046 0.000093 20 O 0.003095 -0.033000 -0.000165 0.002952 0.000095 -0.000046 21 C -0.000107 0.000364 0.000365 -0.000112 -0.000235 -0.000235 22 H 0.000462 -0.000134 -0.000134 0.000462 -0.000005 -0.000005 23 H -0.000767 0.001404 0.001402 -0.000761 0.001127 0.001129 7 8 9 10 11 12 1 C -0.024930 0.004049 -0.006284 -0.029299 0.000770 0.002369 2 C 0.365888 -0.039181 -0.033010 -0.038507 0.002022 0.002070 3 C -0.038508 0.002017 0.002075 0.365930 -0.039139 -0.033047 4 C -0.029309 0.000771 0.002363 -0.024940 0.004050 -0.006298 5 H 0.005176 -0.000175 -0.000024 -0.000132 0.000015 0.000005 6 H -0.000131 0.000015 0.000006 0.005176 -0.000175 -0.000024 7 C 5.086146 0.359005 0.363275 0.334342 -0.030674 -0.035452 8 H 0.359005 0.627313 -0.042687 -0.030678 -0.012256 0.004908 9 H 0.363275 -0.042687 0.608935 -0.035428 0.004902 -0.011028 10 C 0.334342 -0.030678 -0.035428 5.085985 0.359026 0.363294 11 H -0.030674 -0.012256 0.004902 0.359026 0.627238 -0.042682 12 H -0.035452 0.004908 -0.011028 0.363294 -0.042682 0.608964 13 H 0.005494 -0.000179 -0.000119 -0.051168 -0.001371 -0.000893 14 H -0.051165 -0.001360 -0.000902 0.005493 -0.000179 -0.000119 15 C -0.012992 0.000642 0.000494 -0.025117 -0.006420 0.002909 16 H 0.000142 -0.000587 0.000025 -0.002542 0.008616 -0.000343 17 C -0.025175 -0.006438 0.002912 -0.012975 0.000640 0.000493 18 H -0.002556 0.008641 -0.000344 0.000141 -0.000585 0.000025 19 O 0.000257 -0.000005 -0.000001 0.000865 0.000186 -0.000042 20 O 0.000866 0.000187 -0.000042 0.000257 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 13 14 15 16 17 18 1 C 0.006848 -0.036891 -0.036094 0.001386 -0.021729 0.000173 2 C 0.000278 0.361978 -0.012663 0.002270 0.159150 -0.034858 3 C 0.361982 0.000279 0.159064 -0.034812 -0.012629 0.002268 4 C -0.036896 0.006847 -0.021665 0.000167 -0.036056 0.001386 5 H -0.000140 -0.007364 0.000523 0.000013 0.000656 -0.000176 6 H -0.007364 -0.000140 0.000658 -0.000176 0.000524 0.000013 7 C 0.005494 -0.051165 -0.012992 0.000142 -0.025175 -0.002556 8 H -0.000179 -0.001360 0.000642 -0.000587 -0.006438 0.008641 9 H -0.000119 -0.000902 0.000494 0.000025 0.002912 -0.000344 10 C -0.051168 0.005493 -0.025117 -0.002542 -0.012975 0.000141 11 H -0.001371 -0.000179 -0.006420 0.008616 0.000640 -0.000585 12 H -0.000893 -0.000119 0.002909 -0.000343 0.000493 0.000025 13 H 0.607342 -0.000004 -0.014485 -0.000543 0.001636 -0.000062 14 H -0.000004 0.607348 0.001640 -0.000062 -0.014501 -0.000547 15 C -0.014485 0.001640 4.931966 0.367990 0.471484 -0.040670 16 H -0.000543 -0.000062 0.367990 0.562648 -0.040677 -0.001619 17 C 0.001636 -0.014501 0.471484 -0.040677 4.932071 0.367974 18 H -0.000062 -0.000547 -0.040670 -0.001619 0.367974 0.562683 19 O 0.001671 -0.000020 0.226605 -0.034811 -0.036306 0.002058 20 O -0.000020 0.001670 -0.036302 0.002058 0.226576 -0.034806 21 C -0.000118 -0.000118 -0.053335 0.005552 -0.053341 0.005551 22 H 0.000001 0.000001 0.004157 0.000066 0.004159 0.000066 23 H -0.000006 -0.000006 0.003752 -0.000344 0.003748 -0.000345 19 20 21 22 23 1 C 0.002960 0.003095 -0.000107 0.000462 -0.000767 2 C -0.000167 -0.033000 0.000364 -0.000134 0.001404 3 C -0.032974 -0.000165 0.000365 -0.000134 0.001402 4 C 0.003092 0.002952 -0.000112 0.000462 -0.000761 5 H -0.000046 0.000095 -0.000235 -0.000005 0.001127 6 H 0.000093 -0.000046 -0.000235 -0.000005 0.001129 7 C 0.000257 0.000866 -0.000034 0.000005 -0.000039 8 H -0.000005 0.000187 -0.000011 0.000000 -0.000003 9 H -0.000001 -0.000042 0.000001 0.000000 0.000002 10 C 0.000865 0.000257 -0.000034 0.000005 -0.000039 11 H 0.000186 -0.000005 -0.000011 0.000000 -0.000003 12 H -0.000042 -0.000001 0.000001 0.000000 0.000002 13 H 0.001671 -0.000020 -0.000118 0.000001 -0.000006 14 H -0.000020 0.001670 -0.000118 0.000001 -0.000006 15 C 0.226605 -0.036302 -0.053335 0.004157 0.003752 16 H -0.034811 0.002058 0.005552 0.000066 -0.000344 17 C -0.036306 0.226576 -0.053341 0.004159 0.003748 18 H 0.002058 -0.034806 0.005551 0.000066 -0.000345 19 O 8.234583 -0.040872 0.250626 -0.037543 -0.044659 20 O -0.040872 8.234652 0.250650 -0.037548 -0.044658 21 C 0.250626 0.250650 4.669257 0.355661 0.361530 22 H -0.037543 -0.037548 0.355661 0.620099 -0.059682 23 H -0.044659 -0.044658 0.361530 -0.059682 0.626091 Mulliken charges: 1 1 C -0.105810 2 C -0.157502 3 C -0.157514 4 C -0.105806 5 H 0.121509 6 H 0.121509 7 C -0.269631 8 H 0.126011 9 H 0.144878 10 C -0.269655 11 H 0.126036 12 H 0.144889 13 H 0.128115 14 H 0.128120 15 C 0.087859 16 H 0.165584 17 C 0.087804 18 H 0.165586 19 O -0.495550 20 O -0.495594 21 C 0.208131 22 H 0.149907 23 H 0.151124 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015699 2 C -0.029382 3 C -0.029399 4 C 0.015703 7 C 0.001258 10 C 0.001270 15 C 0.253443 17 C 0.253390 19 O -0.495550 20 O -0.495594 21 C 0.509162 APT charges: 1 1 C -0.497434 2 C -0.482218 3 C -0.482059 4 C -0.497338 5 H 0.489225 6 H 0.489207 7 C -0.945777 8 H 0.407628 9 H 0.558190 10 C -0.946026 11 H 0.407913 12 H 0.558075 13 H 0.466474 14 H 0.466528 15 C -0.353738 16 H 0.483226 17 C -0.353747 18 H 0.483251 19 O -0.332979 20 O -0.333042 21 C -0.524159 22 H 0.634341 23 H 0.304459 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008208 2 C -0.015690 3 C -0.015585 4 C -0.008131 7 C 0.020041 10 C 0.019962 15 C 0.129488 17 C 0.129504 19 O -0.332979 20 O -0.333042 21 C 0.414641 Electronic spatial extent (au): = 1410.8510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4377 Y= 0.0002 Z= -0.6646 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6259 YY= -66.2822 ZZ= -62.7796 XY= 0.0024 XZ= -3.8732 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0633 YY= -1.7197 ZZ= 1.7830 XY= 0.0024 XZ= -3.8732 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3710 YYY= 0.0050 ZZZ= -3.1509 XYY= 4.3863 XXY= -0.0061 XXZ= 2.3024 XZZ= -9.8005 YZZ= -0.0039 YYZ= -2.9600 XYZ= 0.0077 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6556 YYYY= -455.1760 ZZZZ= -374.2139 XXXY= 0.0296 XXXZ= -9.5848 YYYX= -0.0013 YYYZ= 0.0001 ZZZX= -10.5897 ZZZY= 0.0128 XXYY= -266.3680 XXZZ= -239.5772 YYZZ= -133.3004 XXYZ= -0.0037 YYXZ= -2.6228 ZZXY= -0.0033 N-N= 6.586099657505D+02 E-N=-2.482289112367D+03 KE= 4.957892117000D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163910 29.027134 2 O -19.163894 29.027144 3 O -10.286457 15.889739 4 O -10.242685 15.882574 5 O -10.242149 15.893709 6 O -10.187134 15.884341 7 O -10.187118 15.886660 8 O -10.186830 15.885225 9 O -10.186665 15.891345 10 O -10.168969 15.876887 11 O -10.168461 15.886273 12 O -1.082300 2.281187 13 O -0.993388 2.765539 14 O -0.837185 1.387778 15 O -0.757765 1.701597 16 O -0.738131 1.479157 17 O -0.733934 1.508610 18 O -0.638593 1.878891 19 O -0.608261 1.658150 20 O -0.605048 1.474513 21 O -0.588938 1.404272 22 O -0.528069 1.220373 23 O -0.500993 1.094773 24 O -0.491872 1.131470 25 O -0.473670 1.379824 26 O -0.455837 1.073725 27 O -0.443117 1.579186 28 O -0.425377 1.499325 29 O -0.410447 1.463071 30 O -0.399139 1.225080 31 O -0.392708 1.412364 32 O -0.383715 1.619530 33 O -0.360426 1.478006 34 O -0.355800 1.406776 35 O -0.342287 2.176171 36 O -0.331820 1.831785 37 O -0.323116 1.599290 38 O -0.319422 1.390267 39 O -0.273359 1.543094 40 O -0.198828 1.477081 41 O -0.186873 1.722691 42 V 0.005916 1.530625 43 V 0.019100 1.559247 44 V 0.078061 0.905435 45 V 0.101103 1.301721 46 V 0.106977 1.765951 47 V 0.113310 0.960023 48 V 0.129691 1.412686 49 V 0.136537 1.020835 50 V 0.141429 1.650653 51 V 0.145592 1.326893 52 V 0.165783 1.506933 53 V 0.171161 1.265994 54 V 0.177465 2.081688 55 V 0.186050 1.325698 56 V 0.193995 1.257364 57 V 0.201055 1.189920 58 V 0.204920 1.857580 59 V 0.242644 1.294873 60 V 0.243558 1.344133 61 V 0.246200 1.479920 62 V 0.309028 1.659787 63 V 0.313259 1.479169 64 V 0.327753 1.969814 65 V 0.360817 2.360742 66 V 0.434743 1.985519 67 V 0.467523 1.773571 68 V 0.477471 1.914299 69 V 0.497652 1.773050 70 V 0.506207 2.037188 71 V 0.524943 2.185379 72 V 0.535789 2.539152 73 V 0.537507 1.838505 74 V 0.567294 1.920669 75 V 0.568555 2.043389 76 V 0.577423 1.970518 77 V 0.583400 2.334100 78 V 0.604424 2.045883 79 V 0.641475 2.022158 80 V 0.652262 2.614627 81 V 0.659470 2.489500 82 V 0.688224 2.482732 83 V 0.702188 2.264446 84 V 0.726615 2.406935 85 V 0.744894 2.523306 86 V 0.774376 2.631172 87 V 0.775896 2.353889 88 V 0.801064 2.692987 89 V 0.816254 2.476621 90 V 0.837226 2.554477 91 V 0.837935 2.585377 92 V 0.848576 2.556656 93 V 0.848780 2.768706 94 V 0.863250 2.746150 95 V 0.864885 2.527293 96 V 0.880517 2.371491 97 V 0.884233 2.798319 98 V 0.892386 2.699052 99 V 0.893265 2.452352 100 V 0.907819 2.747500 101 V 0.938235 2.572264 102 V 0.944831 2.524356 103 V 0.954402 2.755081 104 V 0.962557 2.530297 105 V 0.982503 2.441473 106 V 1.029866 2.690087 107 V 1.064507 2.450804 108 V 1.086276 2.993975 109 V 1.122034 2.877228 110 V 1.144915 2.503196 111 V 1.147198 2.554055 112 V 1.196637 2.585948 113 V 1.224673 2.451327 114 V 1.231786 2.876529 115 V 1.245491 2.478620 116 V 1.297454 2.511530 117 V 1.344913 2.607666 118 V 1.374629 3.124277 119 V 1.431253 2.578101 120 V 1.440127 2.656735 121 V 1.463587 2.576144 122 V 1.476327 2.705507 123 V 1.480436 2.654429 124 V 1.543889 2.793761 125 V 1.580801 2.916005 126 V 1.633077 2.802580 127 V 1.652809 2.866642 128 V 1.657436 2.802527 129 V 1.710521 2.860724 130 V 1.726726 2.975186 131 V 1.756282 2.871111 132 V 1.763787 3.101075 133 V 1.787103 3.000160 134 V 1.854147 3.079431 135 V 1.867182 3.244045 136 V 1.890509 3.359353 137 V 1.904252 3.244843 138 V 1.937033 3.850726 139 V 1.971103 3.351446 140 V 1.985219 3.390102 141 V 1.994302 3.626988 142 V 2.017016 3.348298 143 V 2.027815 3.710627 144 V 2.029060 3.573607 145 V 2.070522 3.515252 146 V 2.094936 3.415746 147 V 2.120253 3.509908 148 V 2.152113 3.660120 149 V 2.172402 3.668752 150 V 2.198758 3.524756 151 V 2.241611 3.550240 152 V 2.248864 3.642997 153 V 2.288174 3.667039 154 V 2.297445 3.636155 155 V 2.319310 3.622408 156 V 2.328145 3.671643 157 V 2.367145 3.732931 158 V 2.407006 3.698393 159 V 2.410563 3.830580 160 V 2.447943 3.862835 161 V 2.458527 3.838617 162 V 2.462215 3.861131 163 V 2.515053 3.921257 164 V 2.548408 4.010435 165 V 2.594716 4.321070 166 V 2.632900 4.380336 167 V 2.658548 4.255618 168 V 2.685536 4.264827 169 V 2.695446 4.394463 170 V 2.700893 4.328821 171 V 2.735176 4.248753 172 V 2.755519 4.280745 173 V 2.839756 4.447334 174 V 2.853402 4.627141 175 V 2.869576 4.634597 176 V 2.939318 4.756096 177 V 3.125338 4.954463 178 V 3.133014 4.821311 179 V 4.016012 10.859701 180 V 4.118481 10.602642 181 V 4.151382 10.153234 182 V 4.247222 10.260290 183 V 4.287174 10.375108 184 V 4.390002 10.568952 185 V 4.421312 10.507828 186 V 4.464750 10.424732 187 V 4.521911 10.546732 188 V 4.645709 10.712758 189 V 4.892689 11.636568 Total kinetic energy from orbitals= 4.957892117000D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.799 -0.014 173.591 16.427 0.007 165.692 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 0.004985301 -0.015212559 0.013686291 2 6 -0.011006299 -0.001648988 -0.018258778 3 6 -0.011019996 0.001666424 -0.018266786 4 6 0.004956867 0.015214597 0.013688633 5 1 -0.001478575 0.000386495 -0.000141170 6 1 -0.001475881 -0.000386809 -0.000141903 7 6 0.014045874 0.008929519 -0.000102653 8 1 -0.000762741 0.000225446 0.004953752 9 1 -0.005669808 -0.002521168 -0.003747850 10 6 0.014063488 -0.008916950 -0.000093691 11 1 -0.000769921 -0.000223158 0.004950250 12 1 -0.005671297 0.002515222 -0.003759271 13 1 0.001651969 -0.000165452 0.003616570 14 1 0.001647903 0.000146423 0.003608976 15 6 -0.004287525 -0.014620694 0.020493870 16 1 -0.000359477 0.003910694 -0.011776299 17 6 -0.004296745 0.014613866 0.020502840 18 1 -0.000362924 -0.003913055 -0.011768437 19 8 -0.004009675 0.018073877 -0.000466174 20 8 -0.003991771 -0.018081405 -0.000484778 21 6 0.022873683 0.000012327 -0.021297934 22 1 -0.000565457 -0.000004048 0.007631669 23 1 -0.008496992 -0.000000607 -0.002827127 ------------------------------------------------------------------- Cartesian Forces: Max 0.022873683 RMS 0.009295858 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015482596 RMS 0.003590615 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 --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07279 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10109 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25505 0.25895 0.26152 0.28654 Eigenvalues --- 0.29815 0.29994 0.30414 0.31515 0.31910 Eigenvalues --- 0.32179 0.32740 0.33971 0.35270 0.35276 Eigenvalues --- 0.35973 0.36063 0.37419 0.38795 0.39132 Eigenvalues --- 0.41542 0.41730 0.43883 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.55198 0.55176 -0.18635 0.18632 0.14237 D72 R18 D1 D29 D4 1 -0.14231 -0.13195 0.12184 -0.12183 0.12041 RFO step: Lambda0=4.217064811D-03 Lambda=-1.19719554D-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)= 0.03932040 RMS(Int)= 0.00049680 Iteration 2 RMS(Cart)= 0.00048896 RMS(Int)= 0.00016078 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62366 0.01189 0.00000 -0.00455 -0.00469 2.61897 R2 2.66056 -0.01154 0.00000 0.00286 0.00257 2.66313 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 2.85371 0.00361 0.00000 0.00562 0.00558 2.85928 R5 2.05835 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R6 4.04715 0.00084 0.00000 0.18379 0.18391 4.23106 R7 2.62358 0.01190 0.00000 -0.00452 -0.00466 2.61892 R8 2.85362 0.00362 0.00000 0.00567 0.00562 2.85925 R9 2.05830 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R10 4.04856 0.00084 0.00000 0.18341 0.18353 4.23209 R11 2.05228 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07930 R13 2.10002 -0.00712 0.00000 -0.01744 -0.01744 2.08257 R14 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R15 2.08944 -0.00451 0.00000 -0.01016 -0.01016 2.07928 R16 2.10005 -0.00712 0.00000 -0.01746 -0.01746 2.08259 R17 2.02808 0.00531 0.00000 0.00889 0.00889 2.03697 R18 2.64442 0.00246 0.00000 -0.02295 -0.02279 2.62163 R19 2.66720 -0.00892 0.00000 -0.03073 -0.03081 2.63638 R20 2.02814 0.00529 0.00000 0.00885 0.00885 2.03700 R21 2.66732 -0.00893 0.00000 -0.03080 -0.03088 2.63644 R22 2.74593 -0.01548 0.00000 -0.04371 -0.04351 2.70242 R23 2.74587 -0.01548 0.00000 -0.04367 -0.04347 2.70240 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 A1 2.06025 -0.00030 0.00000 0.00495 0.00480 2.06505 A2 2.10987 -0.00011 0.00000 -0.00749 -0.00757 2.10230 A3 2.09698 0.00015 0.00000 -0.00217 -0.00229 2.09469 A4 2.09452 0.00006 0.00000 0.00587 0.00602 2.10054 A5 2.09650 -0.00077 0.00000 -0.00752 -0.00767 2.08883 A6 1.70244 0.00252 0.00000 0.00314 0.00316 1.70560 A7 2.01599 -0.00079 0.00000 0.00429 0.00428 2.02027 A8 1.66227 0.00102 0.00000 -0.01266 -0.01283 1.64945 A9 1.71229 0.00002 0.00000 0.00308 0.00326 1.71555 A10 2.09445 0.00006 0.00000 0.00584 0.00599 2.10045 A11 2.09663 -0.00076 0.00000 -0.00755 -0.00770 2.08893 A12 1.70215 0.00252 0.00000 0.00322 0.00323 1.70539 A13 2.01609 -0.00078 0.00000 0.00427 0.00426 2.02034 A14 1.66232 0.00102 0.00000 -0.01262 -0.01279 1.64953 A15 1.71215 0.00002 0.00000 0.00313 0.00332 1.71547 A16 2.06024 -0.00030 0.00000 0.00496 0.00480 2.06504 A17 2.09696 0.00015 0.00000 -0.00216 -0.00228 2.09469 A18 2.10991 -0.00011 0.00000 -0.00750 -0.00758 2.10233 A19 1.93892 -0.00149 0.00000 -0.00834 -0.00827 1.93065 A20 1.87879 0.00169 0.00000 0.00319 0.00324 1.88204 A21 1.96887 -0.00150 0.00000 -0.00031 -0.00051 1.96836 A22 1.83853 -0.00054 0.00000 -0.00057 -0.00060 1.83794 A23 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A24 1.90607 0.00023 0.00000 -0.00331 -0.00317 1.90290 A25 1.96890 -0.00151 0.00000 -0.00031 -0.00051 1.96840 A26 1.93900 -0.00149 0.00000 -0.00836 -0.00829 1.93071 A27 1.87866 0.00170 0.00000 0.00321 0.00327 1.88193 A28 1.92716 0.00171 0.00000 0.00917 0.00916 1.93632 A29 1.90602 0.00023 0.00000 -0.00330 -0.00316 1.90286 A30 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83796 A31 1.53311 0.00225 0.00000 0.00134 0.00051 1.53362 A32 1.88247 -0.00061 0.00000 -0.00883 -0.00862 1.87386 A33 1.77863 0.00559 0.00000 0.01679 0.01670 1.79533 A34 2.29962 -0.00319 0.00000 -0.03815 -0.03823 2.26139 A35 1.94739 0.00302 0.00000 0.03833 0.03845 1.98584 A36 1.90623 -0.00306 0.00000 -0.00136 -0.00144 1.90478 A37 1.88260 -0.00061 0.00000 -0.00885 -0.00864 1.87396 A38 1.53337 0.00225 0.00000 0.00123 0.00040 1.53377 A39 1.77884 0.00559 0.00000 0.01676 0.01667 1.79552 A40 2.29946 -0.00319 0.00000 -0.03810 -0.03819 2.26127 A41 1.90617 -0.00307 0.00000 -0.00135 -0.00143 1.90473 A42 1.94728 0.00302 0.00000 0.03837 0.03850 1.98578 A43 1.86979 0.00119 0.00000 -0.00282 -0.00283 1.86696 A44 1.86977 0.00120 0.00000 -0.00280 -0.00281 1.86697 A45 1.85873 0.00363 0.00000 0.01215 0.01206 1.87079 A46 1.88610 0.00076 0.00000 0.01880 0.01841 1.90451 A47 1.89740 0.00171 0.00000 0.01535 0.01504 1.91244 A48 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A49 1.89744 0.00171 0.00000 0.01533 0.01502 1.91246 A50 2.03079 -0.00764 0.00000 -0.07378 -0.07370 1.95708 D1 -0.61842 -0.00355 0.00000 0.01814 0.01811 -0.60031 D2 2.95077 0.00061 0.00000 0.01007 0.01003 2.96080 D3 1.13629 -0.00079 0.00000 0.00654 0.00634 1.14263 D4 2.71464 -0.00202 0.00000 0.04606 0.04608 2.76071 D5 0.00064 0.00213 0.00000 0.03800 0.03800 0.03864 D6 -1.81384 0.00074 0.00000 0.03447 0.03431 -1.77953 D7 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D8 -2.95141 0.00154 0.00000 0.02827 0.02840 -2.92301 D9 2.95184 -0.00154 0.00000 -0.02832 -0.02845 2.92339 D10 0.00019 0.00000 0.00000 -0.00005 -0.00005 0.00014 D11 2.76264 0.00298 0.00000 -0.01342 -0.01346 2.74918 D12 -1.51603 0.00251 0.00000 -0.01669 -0.01670 -1.53273 D13 0.58802 0.00301 0.00000 -0.01886 -0.01878 0.56923 D14 -0.78767 -0.00100 0.00000 -0.00853 -0.00853 -0.79620 D15 1.21685 -0.00147 0.00000 -0.01181 -0.01177 1.20507 D16 -2.96229 -0.00097 0.00000 -0.01398 -0.01386 -2.97615 D17 0.98518 -0.00062 0.00000 -0.01066 -0.01057 0.97460 D18 2.98969 -0.00108 0.00000 -0.01393 -0.01382 2.97588 D19 -1.18945 -0.00058 0.00000 -0.01610 -0.01590 -1.20534 D20 -0.99940 0.00062 0.00000 0.00374 0.00363 -0.99576 D21 2.95423 0.00331 0.00000 0.04667 0.04662 3.00085 D22 1.00645 -0.00050 0.00000 0.00644 0.00620 1.01265 D23 1.11677 0.00138 0.00000 0.00769 0.00770 1.12447 D24 -1.21279 0.00406 0.00000 0.05062 0.05068 -1.16210 D25 3.12262 0.00025 0.00000 0.01039 0.01027 3.13288 D26 -3.12899 0.00078 0.00000 0.01002 0.01000 -3.11899 D27 0.82463 0.00347 0.00000 0.05295 0.05299 0.87762 D28 -1.12315 -0.00034 0.00000 0.01272 0.01257 -1.11058 D29 0.61837 0.00355 0.00000 -0.01815 -0.01811 0.60025 D30 -2.71464 0.00202 0.00000 -0.04602 -0.04603 -2.76067 D31 -2.95037 -0.00061 0.00000 -0.01028 -0.01024 -2.96060 D32 -0.00019 -0.00214 0.00000 -0.03815 -0.03815 -0.03834 D33 -1.13620 0.00078 0.00000 -0.00664 -0.00644 -1.14264 D34 1.81398 -0.00074 0.00000 -0.03451 -0.03435 1.77962 D35 -0.58886 -0.00301 0.00000 0.01887 0.01879 -0.57008 D36 -2.76362 -0.00298 0.00000 0.01346 0.01350 -2.75012 D37 1.51506 -0.00251 0.00000 0.01672 0.01673 1.53179 D38 2.96100 0.00097 0.00000 0.01417 0.01405 2.97505 D39 0.78624 0.00101 0.00000 0.00876 0.00876 0.79500 D40 -1.21827 0.00147 0.00000 0.01203 0.01200 -1.20627 D41 1.18827 0.00059 0.00000 0.01622 0.01602 1.20428 D42 -0.98649 0.00062 0.00000 0.01081 0.01073 -0.97576 D43 -2.99100 0.00109 0.00000 0.01408 0.01396 -2.97703 D44 -2.95434 -0.00331 0.00000 -0.04673 -0.04668 -3.00103 D45 0.99924 -0.00063 0.00000 -0.00382 -0.00371 0.99554 D46 -1.00652 0.00050 0.00000 -0.00652 -0.00629 -1.01281 D47 1.21279 -0.00406 0.00000 -0.05068 -0.05075 1.16204 D48 -1.11681 -0.00138 0.00000 -0.00776 -0.00777 -1.12458 D49 -3.12258 -0.00025 0.00000 -0.01047 -0.01035 -3.13293 D50 -0.82472 -0.00347 0.00000 -0.05301 -0.05305 -0.87777 D51 3.12887 -0.00079 0.00000 -0.01009 -0.01008 3.11880 D52 1.12311 0.00034 0.00000 -0.01280 -0.01266 1.11045 D53 0.00058 0.00000 0.00000 0.00001 0.00001 0.00059 D54 2.18180 -0.00176 0.00000 -0.00415 -0.00422 2.17758 D55 -2.08761 -0.00133 0.00000 -0.00159 -0.00163 -2.08924 D56 -2.18047 0.00176 0.00000 0.00413 0.00420 -2.17627 D57 0.00074 0.00000 0.00000 -0.00003 -0.00003 0.00071 D58 2.01451 0.00044 0.00000 0.00253 0.00256 2.01708 D59 2.08895 0.00133 0.00000 0.00157 0.00160 2.09056 D60 -2.01302 -0.00044 0.00000 -0.00259 -0.00262 -2.01564 D61 0.00076 0.00000 0.00000 -0.00003 -0.00003 0.00073 D62 0.00010 0.00000 0.00000 0.00004 0.00004 0.00014 D63 1.80810 0.00091 0.00000 -0.02785 -0.02752 1.78058 D64 -1.91991 -0.00474 0.00000 -0.01442 -0.01436 -1.93427 D65 -1.80748 -0.00091 0.00000 0.02775 0.02742 -1.78005 D66 0.00052 0.00000 0.00000 -0.00014 -0.00014 0.00039 D67 2.55570 -0.00564 0.00000 0.01330 0.01302 2.56872 D68 1.91983 0.00474 0.00000 0.01453 0.01448 1.93431 D69 -2.55536 0.00564 0.00000 -0.01336 -0.01308 -2.56844 D70 -0.00018 0.00000 0.00000 0.00008 0.00008 -0.00010 D71 1.89189 0.00059 0.00000 0.01089 0.01098 1.90287 D72 -2.77849 0.00602 0.00000 0.02789 0.02798 -2.75051 D73 -0.09633 -0.00019 0.00000 0.01340 0.01330 -0.08302 D74 -1.89183 -0.00060 0.00000 -0.01099 -0.01107 -1.90290 D75 0.09662 0.00019 0.00000 -0.01353 -0.01343 0.08319 D76 2.77821 -0.00603 0.00000 -0.02787 -0.02796 2.75025 D77 0.15255 0.00084 0.00000 -0.02005 -0.02006 0.13249 D78 2.17540 0.00393 0.00000 0.01706 0.01733 2.19273 D79 -1.88910 -0.00396 0.00000 -0.05219 -0.05241 -1.94150 D80 -0.15266 -0.00084 0.00000 0.02010 0.02010 -0.13255 D81 -2.17550 -0.00393 0.00000 -0.01702 -0.01729 -2.19279 D82 1.88896 0.00396 0.00000 0.05225 0.05247 1.94142 Item Value Threshold Converged? Maximum Force 0.015483 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.191053 0.001800 NO RMS Displacement 0.039276 0.001200 NO Predicted change in Energy=-4.005937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656554 0.704132 1.485887 2 6 0 1.031917 1.361999 0.325270 3 6 0 1.032484 -1.362117 0.324461 4 6 0 0.656702 -0.705133 1.485412 5 1 0 0.179662 1.247603 2.297582 6 1 0 0.179810 -1.249249 2.296679 7 6 0 2.098159 0.776651 -0.574657 8 1 0 2.000495 1.169943 -1.597633 9 1 0 3.076501 1.136314 -0.216878 10 6 0 2.098768 -0.775786 -0.574745 11 1 0 2.002143 -1.169056 -1.597819 12 1 0 3.077151 -1.134684 -0.216290 13 1 0 0.880872 -2.437016 0.239947 14 1 0 0.880182 2.436965 0.241700 15 6 0 -0.672337 -0.693256 -0.964599 16 1 0 -0.319722 -1.379461 -1.717390 17 6 0 -0.672479 0.694051 -0.963885 18 1 0 -0.320254 1.381010 -1.716191 19 8 0 -1.789089 -1.151062 -0.264868 20 8 0 -1.789436 1.150852 -0.263770 21 6 0 -2.441685 -0.000456 0.278540 22 1 0 -3.493519 -0.000465 -0.037813 23 1 0 -2.338593 -0.000977 1.370512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385900 0.000000 3 C 2.399920 2.724116 0.000000 4 C 1.409265 2.399949 1.385874 0.000000 5 H 1.087031 2.151613 3.380998 2.168033 0.000000 6 H 2.168032 3.380999 2.151612 1.087033 2.496852 7 C 2.515815 1.513067 2.553116 2.918453 3.485998 8 H 3.395770 2.161617 3.323074 3.850566 4.300484 9 H 2.990373 2.127247 3.273104 3.484845 3.837521 10 C 2.918277 2.553101 1.513049 2.515709 4.003415 11 H 3.850803 3.323530 2.161637 3.395843 4.933136 12 H 3.483955 3.272568 2.127159 2.989796 4.515561 13 H 3.386664 3.802974 1.088824 2.144960 4.278080 14 H 2.144930 1.088834 3.803034 3.386672 2.476280 15 C 3.118258 2.965185 2.239523 2.787301 3.890329 16 H 3.944041 3.676275 2.449064 3.415562 4.823987 17 C 2.787080 2.238982 2.965562 3.118252 3.416098 18 H 3.415497 2.448733 3.676806 3.944198 4.046984 19 O 3.533845 3.823848 2.890177 3.040432 4.024391 20 O 3.040351 2.889911 3.824168 3.533825 3.232218 21 C 3.399003 3.731539 3.731766 3.398988 3.536331 22 H 4.476743 4.740012 4.740257 4.476730 4.528134 23 H 3.079188 3.782932 3.782999 3.079096 2.959733 6 7 8 9 10 6 H 0.000000 7 C 4.003611 0.000000 8 H 4.932854 1.100317 0.000000 9 H 4.516602 1.102051 1.750829 0.000000 10 C 3.485920 1.552437 2.200414 2.177191 0.000000 11 H 4.300517 2.200422 2.338999 2.894127 1.100308 12 H 3.837020 2.177167 2.894582 2.270999 1.102059 13 H 2.476373 3.531716 4.200049 4.218787 2.215102 14 H 4.278041 2.215073 2.498718 2.593415 3.531757 15 C 3.416317 3.160432 3.319078 4.237948 2.799610 16 H 4.047127 3.435230 3.449234 4.484974 2.742107 17 C 3.890256 2.799063 2.787992 3.848176 3.160958 18 H 4.824049 2.741727 2.333341 3.720989 3.436035 19 O 3.232294 4.350028 4.639426 5.376649 3.918199 20 O 4.024216 3.917917 4.017852 4.866184 4.350491 21 C 3.536185 4.684231 4.962139 5.655799 4.684543 22 H 4.527987 5.670888 5.829844 6.670044 5.671251 23 H 2.959446 4.906440 5.385965 5.756429 4.906579 11 12 13 14 15 11 H 0.000000 12 H 1.750842 0.000000 13 H 2.498471 2.593812 0.000000 14 H 4.200716 4.218188 4.873981 0.000000 15 C 2.789301 3.848830 2.627563 3.696452 0.000000 16 H 2.334444 3.721823 2.528046 4.454538 1.077919 17 C 3.320639 4.238266 3.696714 2.627154 1.387308 18 H 3.451141 4.485620 4.454941 2.527731 2.234151 19 O 4.018772 4.866510 3.006195 4.500617 1.395115 20 O 4.640877 5.376765 4.500786 3.006068 2.267114 21 C 4.963262 5.655872 4.120401 4.120337 2.270674 22 H 5.831083 6.670234 5.014901 5.014823 3.049256 23 H 5.386779 5.756172 4.192543 4.192647 2.951000 16 17 18 19 20 16 H 0.000000 17 C 2.234203 0.000000 18 H 2.760472 1.077932 0.000000 19 O 2.078708 2.267132 3.267293 0.000000 20 O 3.267347 1.395142 2.078700 2.301915 0.000000 21 C 3.223061 2.270694 3.223022 1.430059 1.430049 22 H 3.846505 3.049300 3.846431 2.068940 2.068934 23 H 3.938425 2.951001 3.938440 2.073431 2.073442 21 22 23 21 C 0.000000 22 H 1.098378 0.000000 23 H 1.096827 1.821327 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 0.700152 0.704258 1.465722 2 6 0 1.042039 1.361987 0.294729 3 6 0 1.042461 -1.362129 0.294191 4 6 0 0.700224 -0.705007 1.465392 5 1 0 0.246804 1.247836 2.290728 6 1 0 0.246816 -1.249015 2.290084 7 6 0 2.081955 0.776495 -0.635403 8 1 0 1.954955 1.169685 -1.655192 9 1 0 3.070190 1.136149 -0.305922 10 6 0 2.082493 -0.775943 -0.635345 11 1 0 1.956493 -1.169314 -1.655178 12 1 0 3.070757 -1.134850 -0.305113 13 1 0 0.888436 -2.437030 0.214182 14 1 0 0.888012 2.436951 0.215440 15 6 0 -0.698667 -0.693322 -0.945420 16 1 0 -0.367859 -1.379622 -1.707959 17 6 0 -0.698726 0.693986 -0.944848 18 1 0 -0.368234 1.380849 -1.707037 19 8 0 -1.794871 -1.151002 -0.213839 20 8 0 -1.795084 1.150912 -0.212975 21 6 0 -2.431532 -0.000308 0.347975 22 1 0 -3.492022 -0.000300 0.061977 23 1 0 -2.297105 -0.000721 1.436533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376430 1.0404798 0.9660049 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 653.9203713258 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: "H:\y3com\exercise (2)\E2endoTS631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000053 -0.013857 0.000020 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) = -500.489120729 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 0.002933733 -0.004696947 0.004931863 2 6 -0.004611019 -0.000725651 -0.006804335 3 6 -0.004622306 0.000735923 -0.006811489 4 6 0.002923789 0.004697120 0.004931005 5 1 -0.000908171 0.000056483 -0.000292852 6 1 -0.000907150 -0.000056309 -0.000292768 7 6 0.004723361 0.002882850 0.000218992 8 1 -0.000431115 0.000036654 0.001384087 9 1 -0.001479857 -0.000609033 -0.001110397 10 6 0.004728658 -0.002880435 0.000222340 11 1 -0.000435639 -0.000034394 0.001382407 12 1 -0.001479701 0.000605787 -0.001115491 13 1 0.000908270 -0.000175774 0.001931710 14 1 0.000904189 0.000169220 0.001925530 15 6 -0.000430334 -0.006638296 0.006962570 16 1 -0.000159758 0.002435838 -0.004639046 17 6 -0.000442469 0.006631643 0.006963170 18 1 -0.000158517 -0.002434815 -0.004636827 19 8 -0.001795329 0.004430676 -0.000190630 20 8 -0.001791865 -0.004433422 -0.000191263 21 6 0.005963273 0.000004299 -0.006588793 22 1 -0.000466939 -0.000001453 0.002491709 23 1 -0.002965103 0.000000036 -0.000671491 ------------------------------------------------------------------- Cartesian Forces: Max 0.006963170 RMS 0.003210509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003886570 RMS 0.001175129 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 0.02296 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07204 0.07279 0.07504 Eigenvalues --- 0.07639 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25894 0.26145 0.28658 Eigenvalues --- 0.29814 0.29992 0.30415 0.31515 0.31910 Eigenvalues --- 0.32141 0.32741 0.33971 0.35270 0.35276 Eigenvalues --- 0.35973 0.36064 0.37514 0.38795 0.39130 Eigenvalues --- 0.41540 0.41746 0.43863 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.55912 0.55893 -0.17960 0.17958 0.14576 D72 R18 D1 D29 D30 1 -0.14570 -0.12719 0.11962 -0.11962 -0.11606 RFO step: Lambda0=5.912990672D-04 Lambda=-2.37116981D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03507167 RMS(Int)= 0.00048830 Iteration 2 RMS(Cart)= 0.00053764 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61897 0.00389 0.00000 -0.00454 -0.00459 2.61438 R2 2.66313 -0.00348 0.00000 0.00360 0.00350 2.66662 R3 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R4 2.85928 0.00122 0.00000 0.00295 0.00295 2.86223 R5 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R6 4.23106 0.00085 0.00000 0.11124 0.11128 4.34234 R7 2.61892 0.00389 0.00000 -0.00447 -0.00452 2.61440 R8 2.85925 0.00122 0.00000 0.00300 0.00299 2.86224 R9 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R10 4.23209 0.00085 0.00000 0.11007 0.11010 4.34219 R11 2.05419 0.00021 0.00000 0.00080 0.00080 2.05499 R12 2.07930 -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 2.94390 R15 2.07928 -0.00123 0.00000 -0.00382 -0.00382 2.07546 R16 2.08259 -0.00187 0.00000 -0.00630 -0.00630 2.07629 R17 2.03697 0.00164 0.00000 0.00462 0.00462 2.04159 R18 2.62163 0.00190 0.00000 -0.00998 -0.00991 2.61172 R19 2.63638 -0.00146 0.00000 -0.01133 -0.01135 2.62504 R20 2.03700 0.00163 0.00000 0.00458 0.00458 2.04158 R21 2.63644 -0.00146 0.00000 -0.01144 -0.01146 2.62498 R22 2.70242 -0.00359 0.00000 -0.01192 -0.01188 2.69054 R23 2.70240 -0.00359 0.00000 -0.01186 -0.01182 2.69058 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07829 R25 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 A1 2.06505 -0.00011 0.00000 0.00319 0.00313 2.06818 A2 2.10230 -0.00008 0.00000 -0.00572 -0.00588 2.09641 A3 2.09469 0.00005 0.00000 -0.00334 -0.00352 2.09117 A4 2.10054 -0.00010 0.00000 0.00312 0.00318 2.10372 A5 2.08883 -0.00032 0.00000 -0.00966 -0.00976 2.07907 A6 1.70560 0.00112 0.00000 0.00228 0.00231 1.70790 A7 2.02027 -0.00020 0.00000 0.00410 0.00413 2.02440 A8 1.64945 0.00032 0.00000 -0.00915 -0.00923 1.64021 A9 1.71555 0.00007 0.00000 0.01322 0.01331 1.72886 A10 2.10045 -0.00011 0.00000 0.00310 0.00316 2.10360 A11 2.08893 -0.00032 0.00000 -0.00974 -0.00984 2.07909 A12 1.70539 0.00112 0.00000 0.00254 0.00257 1.70796 A13 2.02034 -0.00020 0.00000 0.00403 0.00407 2.02441 A14 1.64953 0.00032 0.00000 -0.00907 -0.00915 1.64038 A15 1.71547 0.00007 0.00000 0.01329 0.01338 1.72885 A16 2.06504 -0.00011 0.00000 0.00316 0.00310 2.06814 A17 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09118 A18 2.10233 -0.00008 0.00000 -0.00572 -0.00588 2.09645 A19 1.93065 -0.00058 0.00000 -0.00579 -0.00576 1.92489 A20 1.88204 0.00060 0.00000 0.00299 0.00302 1.88505 A21 1.96836 -0.00044 0.00000 0.00028 0.00020 1.96856 A22 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83821 A23 1.93630 0.00054 0.00000 0.00178 0.00178 1.93808 A24 1.90290 0.00005 0.00000 0.00061 0.00064 1.90354 A25 1.96840 -0.00044 0.00000 0.00026 0.00017 1.96857 A26 1.93071 -0.00058 0.00000 -0.00582 -0.00579 1.92492 A27 1.88193 0.00060 0.00000 0.00303 0.00305 1.88499 A28 1.93632 0.00054 0.00000 0.00175 0.00176 1.93807 A29 1.90286 0.00005 0.00000 0.00064 0.00068 1.90353 A30 1.83796 -0.00014 0.00000 0.00030 0.00029 1.83825 A31 1.53362 0.00094 0.00000 0.01039 0.01004 1.54366 A32 1.87386 -0.00034 0.00000 -0.00512 -0.00504 1.86881 A33 1.79533 0.00236 0.00000 0.01214 0.01214 1.80747 A34 2.26139 -0.00151 0.00000 -0.03800 -0.03797 2.22342 A35 1.98584 0.00117 0.00000 0.02797 0.02791 2.01375 A36 1.90478 -0.00104 0.00000 0.00225 0.00211 1.90689 A37 1.87396 -0.00033 0.00000 -0.00532 -0.00525 1.86872 A38 1.53377 0.00094 0.00000 0.01007 0.00970 1.54347 A39 1.79552 0.00236 0.00000 0.01204 0.01204 1.80756 A40 2.26127 -0.00151 0.00000 -0.03782 -0.03778 2.22349 A41 1.90473 -0.00104 0.00000 0.00232 0.00219 1.90692 A42 1.98578 0.00117 0.00000 0.02806 0.02801 2.01378 A43 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A44 1.86697 0.00056 0.00000 -0.00232 -0.00277 1.86419 A45 1.87079 0.00096 0.00000 0.00814 0.00775 1.87855 A46 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A47 1.91244 0.00062 0.00000 0.00445 0.00449 1.91693 A48 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A49 1.91246 0.00062 0.00000 0.00439 0.00443 1.91690 A50 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 D1 -0.60031 -0.00134 0.00000 0.01208 0.01207 -0.58824 D2 2.96080 0.00040 0.00000 0.01775 0.01769 2.97849 D3 1.14263 -0.00029 0.00000 0.00341 0.00333 1.14596 D4 2.76071 -0.00062 0.00000 0.04247 0.04249 2.80320 D5 0.03864 0.00112 0.00000 0.04814 0.04810 0.08674 D6 -1.77953 0.00043 0.00000 0.03380 0.03374 -1.74579 D7 0.00025 0.00000 0.00000 -0.00015 -0.00015 0.00009 D8 -2.92301 0.00073 0.00000 0.03049 0.03055 -2.89246 D9 2.92339 -0.00073 0.00000 -0.03072 -0.03078 2.89261 D10 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00006 D11 2.74918 0.00111 0.00000 -0.01414 -0.01414 2.73504 D12 -1.53273 0.00098 0.00000 -0.01517 -0.01517 -1.54790 D13 0.56923 0.00117 0.00000 -0.01221 -0.01219 0.55704 D14 -0.79620 -0.00059 0.00000 -0.02277 -0.02279 -0.81899 D15 1.20507 -0.00072 0.00000 -0.02380 -0.02381 1.18127 D16 -2.97615 -0.00053 0.00000 -0.02084 -0.02083 -2.99698 D17 0.97460 -0.00039 0.00000 -0.01183 -0.01180 0.96280 D18 2.97588 -0.00051 0.00000 -0.01286 -0.01282 2.96305 D19 -1.20534 -0.00032 0.00000 -0.00990 -0.00985 -1.21519 D20 -0.99576 0.00027 0.00000 0.00267 0.00263 -0.99313 D21 3.00085 0.00161 0.00000 0.04052 0.04051 3.04136 D22 1.01265 0.00004 0.00000 0.00859 0.00842 1.02107 D23 1.12447 0.00043 0.00000 0.00437 0.00438 1.12885 D24 -1.16210 0.00176 0.00000 0.04222 0.04226 -1.11984 D25 3.13288 0.00020 0.00000 0.01029 0.01017 -3.14013 D26 -3.11899 0.00030 0.00000 0.00885 0.00883 -3.11017 D27 0.87762 0.00164 0.00000 0.04669 0.04671 0.92433 D28 -1.11058 0.00007 0.00000 0.01477 0.01461 -1.09596 D29 0.60025 0.00134 0.00000 -0.01189 -0.01188 0.58837 D30 -2.76067 0.00062 0.00000 -0.04236 -0.04237 -2.80304 D31 -2.96060 -0.00040 0.00000 -0.01806 -0.01798 -2.97859 D32 -0.03834 -0.00112 0.00000 -0.04852 -0.04847 -0.08681 D33 -1.14264 0.00029 0.00000 -0.00348 -0.00339 -1.14603 D34 1.77962 -0.00043 0.00000 -0.03394 -0.03388 1.74574 D35 -0.57008 -0.00117 0.00000 0.01226 0.01224 -0.55784 D36 -2.75012 -0.00111 0.00000 0.01427 0.01427 -2.73586 D37 1.53179 -0.00098 0.00000 0.01527 0.01527 1.54706 D38 2.97505 0.00053 0.00000 0.02137 0.02136 2.99641 D39 0.79500 0.00059 0.00000 0.02337 0.02339 0.81839 D40 -1.20627 0.00072 0.00000 0.02438 0.02439 -1.18188 D41 1.20428 0.00033 0.00000 0.01031 0.01026 1.21454 D42 -0.97576 0.00039 0.00000 0.01232 0.01229 -0.96348 D43 -2.97703 0.00052 0.00000 0.01332 0.01328 -2.96375 D44 -3.00103 -0.00161 0.00000 -0.04067 -0.04066 -3.04169 D45 0.99554 -0.00027 0.00000 -0.00279 -0.00276 0.99278 D46 -1.01281 -0.00004 0.00000 -0.00876 -0.00859 -1.02140 D47 1.16204 -0.00176 0.00000 -0.04241 -0.04245 1.11959 D48 -1.12458 -0.00043 0.00000 -0.00453 -0.00454 -1.12912 D49 -3.13293 -0.00020 0.00000 -0.01050 -0.01037 3.13989 D50 -0.87777 -0.00164 0.00000 -0.04685 -0.04686 -0.92463 D51 3.11880 -0.00031 0.00000 -0.00897 -0.00895 3.10984 D52 1.11045 -0.00007 0.00000 -0.01494 -0.01478 1.09567 D53 0.00059 0.00000 0.00000 -0.00007 -0.00007 0.00052 D54 2.17758 -0.00068 0.00000 -0.00621 -0.00623 2.17134 D55 -2.08924 -0.00051 0.00000 -0.00448 -0.00449 -2.09373 D56 -2.17627 0.00068 0.00000 0.00600 0.00602 -2.17026 D57 0.00071 0.00000 0.00000 -0.00015 -0.00015 0.00057 D58 2.01708 0.00017 0.00000 0.00158 0.00160 2.01868 D59 2.09056 0.00050 0.00000 0.00429 0.00429 2.09485 D60 -2.01564 -0.00017 0.00000 -0.00186 -0.00187 -2.01751 D61 0.00073 0.00000 0.00000 -0.00012 -0.00012 0.00060 D62 0.00014 0.00000 0.00000 0.00006 0.00006 0.00020 D63 1.78058 0.00026 0.00000 -0.00954 -0.00949 1.77109 D64 -1.93427 -0.00208 0.00000 -0.01234 -0.01230 -1.94657 D65 -1.78005 -0.00026 0.00000 0.00912 0.00907 -1.77098 D66 0.00039 0.00000 0.00000 -0.00049 -0.00048 -0.00009 D67 2.56872 -0.00234 0.00000 -0.00329 -0.00330 2.56542 D68 1.93431 0.00208 0.00000 0.01265 0.01261 1.94692 D69 -2.56844 0.00234 0.00000 0.00305 0.00306 -2.56537 D70 -0.00010 0.00000 0.00000 0.00024 0.00025 0.00014 D71 1.90287 0.00032 0.00000 0.03264 0.03262 1.93549 D72 -2.75051 0.00276 0.00000 0.05696 0.05723 -2.69328 D73 -0.08302 -0.00001 0.00000 0.03171 0.03160 -0.05142 D74 -1.90290 -0.00032 0.00000 -0.03279 -0.03276 -1.93566 D75 0.08319 0.00001 0.00000 -0.03210 -0.03199 0.05120 D76 2.75025 -0.00276 0.00000 -0.05673 -0.05698 2.69327 D77 0.13249 0.00015 0.00000 -0.05035 -0.05035 0.08215 D78 2.19273 0.00124 0.00000 -0.02865 -0.02861 2.16412 D79 -1.94150 -0.00147 0.00000 -0.06274 -0.06272 -2.00422 D80 -0.13255 -0.00015 0.00000 0.05050 0.05049 -0.08206 D81 -2.19279 -0.00124 0.00000 0.02879 0.02876 -2.16403 D82 1.94142 0.00147 0.00000 0.06292 0.06290 2.00433 Item Value Threshold Converged? Maximum Force 0.003887 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217596 0.001800 NO RMS Displacement 0.035046 0.001200 NO Predicted change in Energy=-9.750175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705855 0.705173 1.509898 2 6 0 1.065460 1.365674 0.348685 3 6 0 1.065691 -1.365583 0.347757 4 6 0 0.705914 -0.705943 1.509418 5 1 0 0.213187 1.245565 2.314769 6 1 0 0.213248 -1.246934 2.313886 7 6 0 2.110204 0.779380 -0.578064 8 1 0 1.981628 1.173860 -1.594966 9 1 0 3.095327 1.138476 -0.249756 10 6 0 2.110610 -0.778467 -0.578281 11 1 0 1.982816 -1.172725 -1.595364 12 1 0 3.095725 -1.137135 -0.249482 13 1 0 0.923597 -2.443229 0.284591 14 1 0 0.923163 2.443338 0.286281 15 6 0 -0.701299 -0.690716 -0.956895 16 1 0 -0.338849 -1.346370 -1.735308 17 6 0 -0.701610 0.691347 -0.956286 18 1 0 -0.339399 1.347898 -1.734049 19 8 0 -1.813164 -1.149408 -0.261925 20 8 0 -1.813548 1.148948 -0.260774 21 6 0 -2.486538 -0.000605 0.242015 22 1 0 -3.529994 -0.000611 -0.105430 23 1 0 -2.453740 -0.001132 1.338733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383472 0.000000 3 C 2.401683 2.731258 0.000000 4 C 1.411115 2.401702 1.383481 0.000000 5 H 1.087457 2.146225 3.378460 2.167891 0.000000 6 H 2.167898 3.378462 2.146253 1.087456 2.492499 7 C 2.517396 1.514627 2.559105 2.921608 3.490628 8 H 3.389312 2.157297 3.325941 3.846856 4.291683 9 H 2.998951 2.128406 3.278225 3.493690 3.859402 10 C 2.921475 2.559091 1.514631 2.517323 4.008324 11 H 3.847048 3.326310 2.157320 3.389400 4.926342 12 H 3.492991 3.277778 2.128360 2.998474 4.534497 13 H 3.385442 3.812083 1.088807 2.136761 4.270071 14 H 2.136745 1.088808 3.812083 3.385444 2.460384 15 C 3.164436 3.009106 2.297786 2.839573 3.910147 16 H 3.978894 3.697336 2.512422 3.468418 4.840041 17 C 2.839579 2.297869 3.009127 3.164370 3.441484 18 H 3.468262 2.512314 3.697456 3.978821 4.087634 19 O 3.595035 3.871041 2.950636 3.111281 4.059722 20 O 3.111206 2.950779 3.870813 3.594702 3.278782 21 C 3.506712 3.807203 3.806926 3.506503 3.624606 22 H 4.588010 4.815719 4.815481 4.587826 4.628361 23 H 3.242099 3.902963 3.902583 3.241806 3.101516 6 7 8 9 10 6 H 0.000000 7 C 4.008462 0.000000 8 H 4.926107 1.098288 0.000000 9 H 4.535287 1.098728 1.746759 0.000000 10 C 3.490570 1.557847 2.204964 2.179970 0.000000 11 H 4.291749 2.204958 2.346586 2.896548 1.098284 12 H 3.858961 2.179964 2.896936 2.275611 1.098727 13 H 2.460438 3.540821 4.211353 4.222624 2.219230 14 H 4.270043 2.219215 2.504199 2.590038 3.540837 15 C 3.441479 3.195191 3.328946 4.273215 2.838641 16 H 4.087869 3.443239 3.428684 4.491647 2.767865 17 C 3.909977 2.838503 2.800088 3.887909 3.195594 18 H 4.839871 2.767683 2.331694 3.747576 3.443802 19 O 3.278819 4.383262 4.644892 5.415519 3.953945 20 O 4.059190 3.953869 4.022940 4.908898 4.383464 21 C 3.624200 4.734021 4.971758 5.718091 4.734103 22 H 4.627988 5.713459 5.828900 6.724079 5.713586 23 H 3.100930 5.011277 5.446070 5.883379 5.011236 11 12 13 14 15 11 H 0.000000 12 H 1.746777 0.000000 13 H 2.504068 2.590223 0.000000 14 H 4.211813 4.222185 4.886567 0.000000 15 C 2.800795 3.888073 2.693116 3.742548 0.000000 16 H 2.332352 3.748034 2.622377 4.476761 1.080361 17 C 3.330064 4.273484 3.742544 2.693202 1.382063 18 H 3.430081 4.492149 4.476909 2.622172 2.211536 19 O 4.023440 4.908920 3.076120 4.549268 1.389109 20 O 4.645823 5.415464 4.548969 3.076411 2.259656 21 C 4.972419 5.717948 4.194907 4.195341 2.258476 22 H 5.829651 6.724031 5.094406 5.094795 3.033604 23 H 5.446520 5.882982 4.299006 4.299600 2.969256 16 17 18 19 20 16 H 0.000000 17 C 2.211506 0.000000 18 H 2.694269 1.080357 0.000000 19 O 2.093623 2.259661 3.252026 0.000000 20 O 3.252015 1.389080 2.093618 2.298356 0.000000 21 C 3.214570 2.258472 3.214577 1.423775 1.423793 22 H 3.827659 3.033566 3.827633 2.071649 2.071667 23 H 3.966378 2.969276 3.966398 2.071468 2.071461 21 22 23 21 C 0.000000 22 H 1.099781 0.000000 23 H 1.097208 1.801092 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 0.771923 0.705655 1.471737 2 6 0 1.079856 1.365638 0.295475 3 6 0 1.079620 -1.365620 0.295632 4 6 0 0.771740 -0.705460 1.471820 5 1 0 0.315465 1.246450 2.297419 6 1 0 0.315096 -1.246049 2.297533 7 6 0 2.082445 0.778797 -0.676393 8 1 0 1.909026 1.172900 -1.686762 9 1 0 3.081196 1.137852 -0.392176 10 6 0 2.082598 -0.779050 -0.676005 11 1 0 1.909828 -1.173685 -1.686273 12 1 0 3.081250 -1.137759 -0.391008 13 1 0 0.934699 -2.443265 0.239252 14 1 0 0.935104 2.443302 0.239002 15 6 0 -0.743306 -0.690959 -0.929763 16 1 0 -0.415784 -1.346982 -1.723201 17 6 0 -0.743373 0.691104 -0.929696 18 1 0 -0.415856 1.347287 -1.722998 19 8 0 -1.823376 -1.149184 -0.186055 20 8 0 -1.823349 1.149172 -0.185809 21 6 0 -2.473595 -0.000066 0.346749 22 1 0 -3.531413 -0.000027 0.045851 23 1 0 -2.392263 -0.000167 1.440939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282080 1.0116777 0.9432112 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 650.1592706376 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: "H:\y3com\exercise (2)\E2endoTS631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000151 -0.008546 0.000049 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) = -500.490149082 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 0.000393138 -0.000460183 0.000597772 2 6 -0.000536041 -0.000000938 -0.000938355 3 6 -0.000536094 0.000005402 -0.000932110 4 6 0.000394738 0.000458094 0.000590390 5 1 0.000031376 -0.000000546 0.000052669 6 1 0.000031164 0.000000575 0.000052974 7 6 0.000503931 0.000109271 0.000202998 8 1 -0.000090075 -0.000018872 0.000022671 9 1 0.000049769 0.000021333 -0.000074647 10 6 0.000499902 -0.000109726 0.000202594 11 1 -0.000091263 0.000020213 0.000022706 12 1 0.000050504 -0.000022487 -0.000075756 13 1 0.000219645 -0.000046169 0.000261084 14 1 0.000221291 0.000046509 0.000261532 15 6 0.000663883 -0.001226694 0.000486954 16 1 -0.000238736 0.000254982 -0.000522957 17 6 0.000671124 0.001223980 0.000494523 18 1 -0.000240224 -0.000255065 -0.000525548 19 8 -0.000621099 0.000156551 0.000093575 20 8 -0.000629005 -0.000158045 0.000094273 21 6 -0.000492855 0.000001470 0.000081804 22 1 -0.000063367 0.000000195 -0.000240677 23 1 -0.000191706 0.000000149 -0.000208468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226694 RMS 0.000400429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851132 RMS 0.000235846 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 0.01598 0.02296 Eigenvalues --- 0.02371 0.02528 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07200 0.07242 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09197 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23549 0.25512 0.25893 0.26125 0.28658 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32089 0.32739 0.33969 0.35270 0.35276 Eigenvalues --- 0.35973 0.36063 0.37505 0.38795 0.39116 Eigenvalues --- 0.41534 0.41741 0.43848 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 -0.56211 -0.56206 -0.17462 0.17459 0.15435 D76 R18 D29 D1 D13 1 -0.15431 0.12450 0.11765 -0.11761 0.11195 RFO step: Lambda0=7.332546263D-06 Lambda=-1.89562127D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396970 RMS(Int)= 0.00047481 Iteration 2 RMS(Cart)= 0.00056917 RMS(Int)= 0.00011872 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61438 0.00051 0.00000 -0.00030 -0.00033 2.61406 R2 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R4 2.86223 0.00019 0.00000 0.00068 0.00071 2.86294 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 4.34234 0.00051 0.00000 0.02033 0.02033 4.36267 R7 2.61440 0.00051 0.00000 -0.00042 -0.00045 2.61395 R8 2.86224 0.00019 0.00000 0.00059 0.00062 2.86286 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R10 4.34219 0.00050 0.00000 0.02234 0.02234 4.36452 R11 2.05499 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 2.94390 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 0.00013 0.00013 2.07643 R17 2.04159 0.00014 0.00000 0.00086 0.00086 2.04244 R18 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R19 2.62504 0.00072 0.00000 0.00061 0.00061 2.62565 R20 2.04158 0.00014 0.00000 0.00090 0.00090 2.04248 R21 2.62498 0.00072 0.00000 0.00089 0.00090 2.62588 R22 2.69054 0.00008 0.00000 0.00006 0.00004 2.69059 R23 2.69058 0.00007 0.00000 -0.00010 -0.00012 2.69046 R24 2.07829 0.00014 0.00000 0.00205 0.00205 2.08034 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 A1 2.06818 -0.00001 0.00000 0.00058 0.00059 2.06877 A2 2.09641 0.00003 0.00000 0.00039 0.00038 2.09680 A3 2.09117 -0.00003 0.00000 -0.00044 -0.00045 2.09071 A4 2.10372 -0.00013 0.00000 0.00005 0.00004 2.10377 A5 2.07907 -0.00001 0.00000 -0.00178 -0.00181 2.07726 A6 1.70790 0.00034 0.00000 -0.00001 0.00002 1.70793 A7 2.02440 0.00000 0.00000 -0.00025 -0.00022 2.02417 A8 1.64021 -0.00002 0.00000 -0.00072 -0.00077 1.63945 A9 1.72886 -0.00001 0.00000 0.00567 0.00568 1.73454 A10 2.10360 -0.00013 0.00000 0.00041 0.00040 2.10400 A11 2.07909 -0.00001 0.00000 -0.00174 -0.00177 2.07731 A12 1.70796 0.00034 0.00000 -0.00049 -0.00046 1.70750 A13 2.02441 0.00000 0.00000 -0.00022 -0.00019 2.02423 A14 1.64038 -0.00002 0.00000 -0.00130 -0.00134 1.63904 A15 1.72885 -0.00001 0.00000 0.00572 0.00573 1.73457 A16 2.06814 0.00000 0.00000 0.00073 0.00075 2.06889 A17 2.09118 -0.00003 0.00000 -0.00048 -0.00050 2.09068 A18 2.09645 0.00003 0.00000 0.00031 0.00030 2.09674 A19 1.92489 -0.00007 0.00000 -0.00134 -0.00133 1.92355 A20 1.88505 0.00007 0.00000 0.00075 0.00075 1.88580 A21 1.96856 0.00000 0.00000 0.00044 0.00043 1.96898 A22 1.83821 0.00000 0.00000 0.00002 0.00001 1.83823 A23 1.93808 0.00002 0.00000 -0.00108 -0.00107 1.93701 A24 1.90354 -0.00002 0.00000 0.00129 0.00128 1.90482 A25 1.96857 0.00000 0.00000 0.00042 0.00041 1.96897 A26 1.92492 -0.00007 0.00000 -0.00139 -0.00138 1.92354 A27 1.88499 0.00007 0.00000 0.00090 0.00090 1.88588 A28 1.93807 0.00002 0.00000 -0.00104 -0.00103 1.93704 A29 1.90353 -0.00002 0.00000 0.00126 0.00126 1.90479 A30 1.83825 0.00000 0.00000 -0.00008 -0.00008 1.83816 A31 1.54366 -0.00001 0.00000 0.00323 0.00319 1.54684 A32 1.86881 -0.00012 0.00000 -0.00143 -0.00143 1.86739 A33 1.80747 0.00078 0.00000 0.00156 0.00168 1.80915 A34 2.22342 -0.00006 0.00000 -0.00581 -0.00575 2.21768 A35 2.01375 0.00004 0.00000 0.00369 0.00379 2.01754 A36 1.90689 -0.00029 0.00000 0.00038 0.00017 1.90706 A37 1.86872 -0.00012 0.00000 -0.00088 -0.00087 1.86785 A38 1.54347 -0.00001 0.00000 0.00400 0.00397 1.54744 A39 1.80756 0.00079 0.00000 0.00154 0.00167 1.80922 A40 2.22349 -0.00006 0.00000 -0.00620 -0.00614 2.21735 A41 1.90692 -0.00029 0.00000 0.00021 0.00000 1.90691 A42 2.01378 0.00004 0.00000 0.00348 0.00358 2.01736 A43 1.86419 0.00037 0.00000 0.00223 0.00141 1.86560 A44 1.86419 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 -0.00188 -0.00171 1.91522 A48 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A49 1.91690 0.00009 0.00000 -0.00172 -0.00156 1.91534 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -0.58824 -0.00023 0.00000 0.00224 0.00224 -0.58600 D2 2.97849 0.00011 0.00000 0.00757 0.00755 2.98604 D3 1.14596 -0.00008 0.00000 0.00139 0.00136 1.14732 D4 2.80320 -0.00020 0.00000 -0.00005 -0.00004 2.80316 D5 0.08674 0.00014 0.00000 0.00528 0.00528 0.09202 D6 -1.74579 -0.00005 0.00000 -0.00090 -0.00092 -1.74671 D7 0.00009 0.00000 0.00000 0.00006 0.00006 0.00016 D8 -2.89246 0.00002 0.00000 -0.00245 -0.00243 -2.89489 D9 2.89261 -0.00002 0.00000 0.00247 0.00245 2.89506 D10 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D11 2.73504 0.00020 0.00000 -0.00367 -0.00367 2.73137 D12 -1.54790 0.00020 0.00000 -0.00394 -0.00394 -1.55184 D13 0.55704 0.00022 0.00000 -0.00155 -0.00156 0.55549 D14 -0.81899 -0.00014 0.00000 -0.00920 -0.00920 -0.82819 D15 1.18127 -0.00013 0.00000 -0.00947 -0.00947 1.17179 D16 -2.99698 -0.00011 0.00000 -0.00708 -0.00709 -3.00407 D17 0.96280 -0.00016 0.00000 -0.00322 -0.00323 0.95957 D18 2.96305 -0.00016 0.00000 -0.00350 -0.00350 2.95955 D19 -1.21519 -0.00014 0.00000 -0.00111 -0.00112 -1.21631 D20 -0.99313 0.00011 0.00000 0.00058 0.00062 -0.99251 D21 3.04136 0.00020 0.00000 0.00590 0.00588 3.04724 D22 1.02107 0.00009 0.00000 0.00116 0.00102 1.02209 D23 1.12885 0.00003 0.00000 0.00049 0.00052 1.12937 D24 -1.11984 0.00012 0.00000 0.00580 0.00577 -1.11407 D25 -3.14013 0.00001 0.00000 0.00106 0.00091 -3.13922 D26 -3.11017 0.00003 0.00000 0.00098 0.00103 -3.10913 D27 0.92433 0.00012 0.00000 0.00629 0.00629 0.93062 D28 -1.09596 0.00001 0.00000 0.00155 0.00143 -1.09454 D29 0.58837 0.00023 0.00000 -0.00295 -0.00295 0.58542 D30 -2.80304 0.00020 0.00000 -0.00055 -0.00056 -2.80360 D31 -2.97859 -0.00011 0.00000 -0.00714 -0.00712 -2.98571 D32 -0.08681 -0.00014 0.00000 -0.00474 -0.00474 -0.09155 D33 -1.14603 0.00008 0.00000 -0.00120 -0.00116 -1.14720 D34 1.74574 0.00005 0.00000 0.00120 0.00122 1.74697 D35 -0.55784 -0.00022 0.00000 0.00352 0.00353 -0.55431 D36 -2.73586 -0.00020 0.00000 0.00564 0.00564 -2.73021 D37 1.54706 -0.00020 0.00000 0.00597 0.00597 1.55303 D38 2.99641 0.00011 0.00000 0.00795 0.00796 3.00437 D39 0.81839 0.00014 0.00000 0.01007 0.01008 0.82847 D40 -1.18188 0.00013 0.00000 0.01040 0.01040 -1.17148 D41 1.21454 0.00014 0.00000 0.00222 0.00223 1.21678 D42 -0.96348 0.00016 0.00000 0.00434 0.00435 -0.95913 D43 -2.96375 0.00016 0.00000 0.00467 0.00467 -2.95907 D44 -3.04169 -0.00020 0.00000 -0.00510 -0.00508 -3.04677 D45 0.99278 -0.00011 0.00000 0.00021 0.00017 0.99295 D46 -1.02140 -0.00009 0.00000 -0.00034 -0.00019 -1.02159 D47 1.11959 -0.00012 0.00000 -0.00516 -0.00514 1.11446 D48 -1.12912 -0.00003 0.00000 0.00014 0.00011 -1.12901 D49 3.13989 -0.00001 0.00000 -0.00040 -0.00025 3.13964 D50 -0.92463 -0.00012 0.00000 -0.00557 -0.00557 -0.93020 D51 3.10984 -0.00003 0.00000 -0.00027 -0.00032 3.10952 D52 1.09567 -0.00001 0.00000 -0.00081 -0.00069 1.09498 D53 0.00052 0.00000 0.00000 -0.00121 -0.00121 -0.00069 D54 2.17134 -0.00007 0.00000 -0.00353 -0.00353 2.16782 D55 -2.09373 -0.00007 0.00000 -0.00347 -0.00347 -2.09720 D56 -2.17026 0.00007 0.00000 0.00106 0.00105 -2.16920 D57 0.00057 0.00000 0.00000 -0.00126 -0.00126 -0.00069 D58 2.01868 0.00000 0.00000 -0.00120 -0.00120 2.01748 D59 2.09485 0.00007 0.00000 0.00089 0.00089 2.09574 D60 -2.01751 0.00000 0.00000 -0.00143 -0.00143 -2.01894 D61 0.00060 0.00000 0.00000 -0.00137 -0.00137 -0.00077 D62 0.00020 0.00000 0.00000 -0.00047 -0.00047 -0.00026 D63 1.77109 -0.00014 0.00000 0.00127 0.00126 1.77235 D64 -1.94657 -0.00071 0.00000 -0.00192 -0.00196 -1.94854 D65 -1.77098 0.00014 0.00000 -0.00087 -0.00086 -1.77184 D66 -0.00009 0.00000 0.00000 0.00087 0.00086 0.00077 D67 2.56542 -0.00058 0.00000 -0.00232 -0.00236 2.56307 D68 1.94692 0.00071 0.00000 0.00081 0.00085 1.94778 D69 -2.56537 0.00058 0.00000 0.00254 0.00258 -2.56280 D70 0.00014 0.00000 0.00000 -0.00064 -0.00064 -0.00050 D71 1.93549 0.00019 0.00000 0.04173 0.04171 1.97720 D72 -2.69328 0.00058 0.00000 0.04723 0.04727 -2.64601 D73 -0.05142 0.00006 0.00000 0.04244 0.04244 -0.00898 D74 -1.93566 -0.00018 0.00000 -0.04126 -0.04125 -1.97690 D75 0.05120 -0.00006 0.00000 -0.04142 -0.04142 0.00977 D76 2.69327 -0.00058 0.00000 -0.04758 -0.04764 2.64563 D77 0.08215 -0.00009 0.00000 -0.06730 -0.06729 0.01486 D78 2.16412 -0.00022 0.00000 -0.06474 -0.06483 2.09929 D79 -2.00422 -0.00016 0.00000 -0.06507 -0.06497 -2.06919 D80 -0.08206 0.00009 0.00000 0.06692 0.06691 -0.01516 D81 -2.16403 0.00022 0.00000 0.06436 0.06445 -2.09958 D82 2.00433 0.00016 0.00000 0.06459 0.06449 2.06882 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178946 0.001800 NO RMS Displacement 0.023928 0.001200 NO Predicted change in Energy=-9.487188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728743 0.705249 1.518105 2 6 0 1.078663 1.366459 0.354545 3 6 0 1.079792 -1.366611 0.353891 4 6 0 0.729252 -0.706241 1.517677 5 1 0 0.244173 1.245088 2.328250 6 1 0 0.245046 -1.246891 2.327504 7 6 0 2.114378 0.779660 -0.582571 8 1 0 1.973612 1.173422 -1.598163 9 1 0 3.102958 1.139906 -0.265910 10 6 0 2.114639 -0.778566 -0.583338 11 1 0 1.973300 -1.171409 -1.599214 12 1 0 3.103601 -1.138763 -0.267789 13 1 0 0.942867 -2.445342 0.296890 14 1 0 0.941256 2.445170 0.298260 15 6 0 -0.708500 -0.691017 -0.942205 16 1 0 -0.351815 -1.342190 -1.727641 17 6 0 -0.708387 0.691295 -0.941740 18 1 0 -0.352105 1.342666 -1.727224 19 8 0 -1.815378 -1.149626 -0.238624 20 8 0 -1.815696 1.149456 -0.238307 21 6 0 -2.517600 -0.000204 0.222802 22 1 0 -3.540081 -0.000281 -0.185171 23 1 0 -2.548434 -0.000428 1.319424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383299 0.000000 3 C 2.402340 2.733071 0.000000 4 C 1.411490 2.402301 1.383245 0.000000 5 H 1.087460 2.146303 3.378954 2.167952 0.000000 6 H 2.167934 3.378918 2.146226 1.087464 2.491979 7 C 2.517610 1.515000 2.560041 2.921903 3.491013 8 H 3.388216 2.156679 3.325837 3.845780 4.291015 9 H 3.001422 2.129333 3.280241 3.496272 3.861785 10 C 2.922068 2.560079 1.514960 2.517696 4.008886 11 H 3.845574 3.325406 2.156635 3.388074 4.924867 12 H 3.497106 3.280825 2.129367 3.002082 4.538557 13 H 3.385770 3.814655 1.088879 2.135516 4.270114 14 H 2.135535 1.088882 3.814703 3.385751 2.459061 15 C 3.173067 3.018065 2.309606 2.849277 3.918158 16 H 3.986788 3.703855 2.526434 3.479256 4.847624 17 C 2.848926 2.308625 3.018480 3.173113 3.450636 18 H 3.479467 2.526147 3.704261 3.987071 4.100236 19 O 3.605442 3.880465 2.963135 3.123512 4.070043 20 O 3.123536 2.962410 3.881384 3.606085 3.292327 21 C 3.565700 3.849445 3.850387 3.566124 3.689316 22 H 4.649923 4.846862 4.847749 4.650299 4.710500 23 H 3.358176 3.994396 3.995339 3.358676 3.219890 6 7 8 9 10 6 H 0.000000 7 C 4.008722 0.000000 8 H 4.925111 1.098313 0.000000 9 H 4.537649 1.098790 1.746838 0.000000 10 C 3.491090 1.558226 2.204544 2.181300 0.000000 11 H 4.290883 2.204571 2.344831 2.897585 1.098319 12 H 3.862457 2.181283 2.897062 2.278670 1.098799 13 H 2.458991 3.542108 4.212970 4.223356 2.219458 14 H 4.270112 2.219460 2.505897 2.587461 3.542106 15 C 3.450977 3.203259 3.331687 4.282156 2.847203 16 H 4.099942 3.448991 3.428218 4.498101 2.776778 17 C 3.918362 2.846896 2.802937 3.896710 3.202877 18 H 4.848012 2.776823 2.335435 3.756861 3.448612 19 O 3.292389 4.391290 4.647724 5.425194 3.962518 20 O 4.070937 3.962417 4.025995 4.918740 4.391338 21 C 3.690016 4.765715 4.986411 5.755811 4.765852 22 H 4.711132 5.721813 5.811620 6.740661 5.721899 23 H 3.220781 5.095875 5.508097 5.979287 5.096102 11 12 13 14 15 11 H 0.000000 12 H 1.746808 0.000000 13 H 2.505974 2.587428 0.000000 14 H 4.212500 4.223827 4.890512 0.000000 15 C 2.802586 3.897105 2.709248 3.754479 0.000000 16 H 2.334913 3.756654 2.644214 4.485577 1.080815 17 C 3.330673 4.281889 3.754909 2.708320 1.382312 18 H 3.427020 4.497704 4.485866 2.644027 2.208877 19 O 4.025638 4.919077 3.094119 4.561779 1.389434 20 O 4.647039 5.425523 4.562749 3.093148 2.260243 21 C 4.985944 5.756292 4.237808 4.236654 2.259935 22 H 5.811061 6.741029 5.129087 5.127994 3.011323 23 H 5.507787 5.980013 4.383191 4.381970 2.996204 16 17 18 19 20 16 H 0.000000 17 C 2.209038 0.000000 18 H 2.684857 1.080836 0.000000 19 O 2.096728 2.260263 3.250941 0.000000 20 O 3.251056 1.389555 2.096736 2.299082 0.000000 21 C 3.208703 2.259995 3.208624 1.423798 1.423731 22 H 3.787476 3.011505 3.787430 2.073270 2.073216 23 H 3.988743 2.996183 3.988713 2.070155 2.070185 21 22 23 21 C 0.000000 22 H 1.100868 0.000000 23 H 1.097056 1.801991 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 0.795129 0.705245 1.472441 2 6 0 1.091427 1.366455 0.294084 3 6 0 1.092507 -1.366616 0.293375 4 6 0 0.795608 -0.706245 1.471988 5 1 0 0.348152 1.245086 2.303917 6 1 0 0.348974 -1.246893 2.303129 7 6 0 2.083159 0.779650 -0.689458 8 1 0 1.896056 1.173415 -1.697541 9 1 0 3.085199 1.139889 -0.418378 10 6 0 2.083374 -0.778576 -0.690239 11 1 0 1.895681 -1.171416 -1.698580 12 1 0 3.085740 -1.138779 -0.420288 13 1 0 0.953110 -2.445346 0.242700 14 1 0 0.951595 2.445166 0.244149 15 6 0 -0.753232 -0.691007 -0.919506 16 1 0 -0.432876 -1.342182 -1.720447 17 6 0 -0.753089 0.691305 -0.919045 18 1 0 -0.433129 1.342675 -1.720013 19 8 0 -1.826748 -1.149610 -0.166000 20 8 0 -1.827036 1.149472 -0.165665 21 6 0 -2.507106 -0.000185 0.327087 22 1 0 -3.547189 -0.000255 -0.033657 23 1 0 -2.487712 -0.000410 1.423971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294159 1.0021360 0.9342856 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 648.8486059043 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: "H:\y3com\exercise (2)\E2endoTS631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000181 -0.002199 -0.000071 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) = -500.490276851 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 0.000113375 0.000069693 -0.000106856 2 6 0.000063059 0.000019137 0.000100307 3 6 0.000043815 -0.000027376 0.000080636 4 6 0.000115091 -0.000063533 -0.000090779 5 1 -0.000007025 0.000015652 -0.000027145 6 1 -0.000003746 -0.000016331 -0.000026092 7 6 -0.000076991 -0.000078116 -0.000036785 8 1 0.000024823 -0.000015067 0.000009172 9 1 -0.000041025 -0.000015506 0.000016758 10 6 -0.000061379 0.000081696 -0.000035294 11 1 0.000024771 0.000015365 0.000010177 12 1 -0.000042736 0.000015254 0.000016193 13 1 0.000000688 0.000011961 -0.000032594 14 1 -0.000005962 -0.000013561 -0.000036717 15 6 -0.000070078 0.000199089 -0.000073292 16 1 0.000045171 -0.000071842 0.000101084 17 6 -0.000114273 -0.000197548 -0.000101753 18 1 0.000051324 0.000073154 0.000108584 19 8 0.000038777 0.000161495 0.000186682 20 8 0.000070737 -0.000156295 0.000188952 21 6 -0.000013208 -0.000007158 0.000306308 22 1 0.000007704 -0.000000581 -0.000180925 23 1 -0.000162913 0.000000419 -0.000376623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376623 RMS 0.000099769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371497 RMS 0.000069873 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 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02831 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07206 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32077 0.32721 0.33950 0.35269 0.35275 Eigenvalues --- 0.35973 0.36063 0.37483 0.38795 0.39113 Eigenvalues --- 0.41533 0.41726 0.43838 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D76 1 -0.56188 -0.56181 -0.17440 0.17435 -0.15275 D72 R18 D29 D1 D13 1 0.15272 0.12460 0.11762 -0.11759 0.11191 RFO step: Lambda0=2.234464451D-07 Lambda=-1.57085571D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03959076 RMS(Int)= 0.00176816 Iteration 2 RMS(Cart)= 0.00213281 RMS(Int)= 0.00050106 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00050106 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61406 -0.00015 0.00000 -0.00052 -0.00059 2.61346 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 2.86294 -0.00006 0.00000 -0.00050 -0.00039 2.86255 R5 2.05769 -0.00001 0.00000 0.00006 0.00006 2.05775 R6 4.36267 0.00002 0.00000 0.00605 0.00601 4.36868 R7 2.61395 -0.00014 0.00000 0.00051 0.00043 2.61438 R8 2.86286 -0.00005 0.00000 0.00022 0.00034 2.86320 R9 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05780 R10 4.36452 0.00002 0.00000 -0.01207 -0.01211 4.35242 R11 2.05501 -0.00001 0.00000 -0.00038 -0.00038 2.05463 R12 2.07551 -0.00002 0.00000 0.00014 0.00014 2.07565 R13 2.07641 -0.00004 0.00000 -0.00010 -0.00010 2.07632 R14 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R15 2.07552 -0.00002 0.00000 0.00003 0.00003 2.07555 R16 2.07643 -0.00004 0.00000 -0.00025 -0.00025 2.07618 R17 2.04244 -0.00002 0.00000 0.00075 0.00075 2.04319 R18 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R19 2.62565 0.00006 0.00000 0.00116 0.00123 2.62688 R20 2.04248 -0.00002 0.00000 0.00036 0.00036 2.04284 R21 2.62588 0.00004 0.00000 -0.00110 -0.00110 2.62477 R22 2.69059 -0.00012 0.00000 -0.00336 -0.00343 2.68716 R23 2.69046 -0.00011 0.00000 -0.00207 -0.00218 2.68828 R24 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R25 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 A1 2.06877 0.00001 0.00000 0.00042 0.00050 2.06928 A2 2.09680 -0.00003 0.00000 0.00013 0.00009 2.09689 A3 2.09071 0.00002 0.00000 0.00032 0.00027 2.09098 A4 2.10377 -0.00002 0.00000 0.00185 0.00180 2.10557 A5 2.07726 0.00002 0.00000 0.00018 0.00008 2.07734 A6 1.70793 0.00006 0.00000 -0.00510 -0.00497 1.70295 A7 2.02417 0.00000 0.00000 -0.00065 -0.00050 2.02368 A8 1.63945 -0.00007 0.00000 0.00018 0.00002 1.63946 A9 1.73454 0.00000 0.00000 0.00179 0.00182 1.73637 A10 2.10400 -0.00002 0.00000 -0.00047 -0.00051 2.10349 A11 2.07731 0.00002 0.00000 -0.00036 -0.00047 2.07684 A12 1.70750 0.00006 0.00000 -0.00085 -0.00073 1.70677 A13 2.02423 0.00000 0.00000 -0.00118 -0.00104 2.02319 A14 1.63904 -0.00007 0.00000 0.00417 0.00400 1.64304 A15 1.73457 0.00000 0.00000 0.00160 0.00163 1.73620 A16 2.06889 0.00000 0.00000 -0.00074 -0.00066 2.06823 A17 2.09068 0.00002 0.00000 0.00062 0.00057 2.09125 A18 2.09674 -0.00003 0.00000 0.00066 0.00062 2.09736 A19 1.92355 0.00002 0.00000 -0.00030 -0.00028 1.92327 A20 1.88580 -0.00003 0.00000 0.00044 0.00046 1.88626 A21 1.96898 0.00002 0.00000 0.00000 -0.00005 1.96893 A22 1.83823 0.00001 0.00000 -0.00040 -0.00041 1.83782 A23 1.93701 -0.00001 0.00000 0.00009 0.00014 1.93715 A24 1.90482 0.00000 0.00000 0.00015 0.00014 1.90497 A25 1.96897 0.00001 0.00000 0.00002 -0.00003 1.96895 A26 1.92354 0.00002 0.00000 -0.00012 -0.00010 1.92344 A27 1.88588 -0.00002 0.00000 -0.00037 -0.00035 1.88553 A28 1.93704 -0.00001 0.00000 -0.00021 -0.00017 1.93687 A29 1.90479 0.00000 0.00000 0.00047 0.00045 1.90524 A30 1.83816 0.00001 0.00000 0.00023 0.00022 1.83838 A31 1.54684 -0.00014 0.00000 0.00209 0.00198 1.54882 A32 1.86739 0.00000 0.00000 0.00239 0.00240 1.86979 A33 1.80915 0.00018 0.00000 -0.00657 -0.00602 1.80313 A34 2.21768 0.00008 0.00000 -0.00080 -0.00056 2.21712 A35 2.01754 -0.00004 0.00000 0.00318 0.00365 2.02119 A36 1.90706 -0.00006 0.00000 -0.00148 -0.00235 1.90472 A37 1.86785 0.00000 0.00000 -0.00220 -0.00217 1.86568 A38 1.54744 -0.00014 0.00000 -0.00408 -0.00418 1.54326 A39 1.80922 0.00017 0.00000 -0.00705 -0.00652 1.80270 A40 2.21735 0.00009 0.00000 0.00249 0.00271 2.22006 A41 1.90691 -0.00005 0.00000 0.00003 -0.00089 1.90602 A42 2.01736 -0.00004 0.00000 0.00496 0.00541 2.02277 A43 1.86560 0.00010 0.00000 0.00181 -0.00156 1.86403 A44 1.86562 0.00011 0.00000 0.00159 -0.00195 1.86367 A45 1.87945 -0.00010 0.00000 0.00053 -0.00218 1.87726 A46 1.91551 -0.00001 0.00000 0.00210 0.00274 1.91825 A47 1.91522 0.00006 0.00000 -0.00137 -0.00066 1.91456 A48 1.91551 -0.00001 0.00000 0.00206 0.00270 1.91821 A49 1.91534 0.00006 0.00000 -0.00262 -0.00191 1.91343 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 D1 -0.58600 0.00000 0.00000 0.00388 0.00387 -0.58213 D2 2.98604 0.00000 0.00000 0.00042 0.00035 2.98639 D3 1.14732 -0.00004 0.00000 0.00137 0.00122 1.14854 D4 2.80316 0.00002 0.00000 -0.00014 -0.00009 2.80307 D5 0.09202 0.00001 0.00000 -0.00360 -0.00361 0.08841 D6 -1.74671 -0.00003 0.00000 -0.00265 -0.00274 -1.74945 D7 0.00016 0.00000 0.00000 -0.00150 -0.00151 -0.00135 D8 -2.89489 0.00002 0.00000 -0.00402 -0.00397 -2.89886 D9 2.89506 -0.00002 0.00000 0.00247 0.00242 2.89748 D10 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D11 2.73137 0.00001 0.00000 -0.00688 -0.00688 2.72448 D12 -1.55184 0.00001 0.00000 -0.00727 -0.00727 -1.55910 D13 0.55549 0.00000 0.00000 -0.00678 -0.00681 0.54868 D14 -0.82819 0.00002 0.00000 -0.00334 -0.00335 -0.83154 D15 1.17179 0.00002 0.00000 -0.00374 -0.00374 1.16805 D16 -3.00407 0.00001 0.00000 -0.00324 -0.00328 -3.00735 D17 0.95957 -0.00002 0.00000 -0.00135 -0.00138 0.95819 D18 2.95955 -0.00002 0.00000 -0.00174 -0.00176 2.95779 D19 -1.21631 -0.00003 0.00000 -0.00124 -0.00130 -1.21762 D20 -0.99251 0.00003 0.00000 -0.00387 -0.00371 -0.99621 D21 3.04724 -0.00001 0.00000 -0.00454 -0.00460 3.04264 D22 1.02209 0.00005 0.00000 -0.00795 -0.00854 1.01355 D23 1.12937 0.00001 0.00000 -0.00279 -0.00268 1.12669 D24 -1.11407 -0.00003 0.00000 -0.00345 -0.00357 -1.11763 D25 -3.13922 0.00003 0.00000 -0.00686 -0.00750 3.13646 D26 -3.10913 0.00000 0.00000 -0.00312 -0.00289 -3.11202 D27 0.93062 -0.00004 0.00000 -0.00379 -0.00378 0.92684 D28 -1.09454 0.00002 0.00000 -0.00720 -0.00772 -1.10225 D29 0.58542 0.00000 0.00000 0.00186 0.00187 0.58730 D30 -2.80360 -0.00002 0.00000 0.00439 0.00434 -2.79926 D31 -2.98571 0.00000 0.00000 -0.00370 -0.00364 -2.98935 D32 -0.09155 -0.00001 0.00000 -0.00118 -0.00117 -0.09272 D33 -1.14720 0.00004 0.00000 -0.00244 -0.00230 -1.14950 D34 1.74697 0.00003 0.00000 0.00008 0.00017 1.74714 D35 -0.55431 0.00000 0.00000 -0.00501 -0.00498 -0.55929 D36 -2.73021 -0.00001 0.00000 -0.00466 -0.00466 -2.73487 D37 1.55303 -0.00001 0.00000 -0.00466 -0.00467 1.54836 D38 3.00437 -0.00001 0.00000 0.00021 0.00024 3.00461 D39 0.82847 -0.00002 0.00000 0.00056 0.00057 0.82903 D40 -1.17148 -0.00002 0.00000 0.00055 0.00055 -1.17093 D41 1.21678 0.00002 0.00000 -0.00353 -0.00346 1.21331 D42 -0.95913 0.00002 0.00000 -0.00317 -0.00314 -0.96227 D43 -2.95907 0.00001 0.00000 -0.00318 -0.00315 -2.96223 D44 -3.04677 0.00001 0.00000 -0.00045 -0.00038 -3.04715 D45 0.99295 -0.00003 0.00000 -0.00088 -0.00104 0.99191 D46 -1.02159 -0.00005 0.00000 0.00277 0.00334 -1.01825 D47 1.11446 0.00003 0.00000 -0.00068 -0.00055 1.11390 D48 -1.12901 -0.00001 0.00000 -0.00111 -0.00121 -1.13022 D49 3.13964 -0.00002 0.00000 0.00254 0.00316 -3.14038 D50 -0.93020 0.00004 0.00000 -0.00064 -0.00064 -0.93084 D51 3.10952 0.00000 0.00000 -0.00107 -0.00130 3.10822 D52 1.09498 -0.00001 0.00000 0.00258 0.00307 1.09805 D53 -0.00069 0.00000 0.00000 0.00693 0.00693 0.00624 D54 2.16782 0.00003 0.00000 0.00663 0.00664 2.17446 D55 -2.09720 0.00002 0.00000 0.00706 0.00708 -2.09012 D56 -2.16920 -0.00003 0.00000 0.00725 0.00724 -2.16197 D57 -0.00069 0.00000 0.00000 0.00695 0.00695 0.00626 D58 2.01748 0.00000 0.00000 0.00738 0.00739 2.02486 D59 2.09574 -0.00002 0.00000 0.00759 0.00757 2.10331 D60 -2.01894 0.00000 0.00000 0.00729 0.00728 -2.01166 D61 -0.00077 0.00000 0.00000 0.00772 0.00772 0.00695 D62 -0.00026 0.00000 0.00000 0.00278 0.00277 0.00251 D63 1.77235 -0.00015 0.00000 -0.00335 -0.00337 1.76898 D64 -1.94854 -0.00017 0.00000 0.01202 0.01180 -1.93673 D65 -1.77184 0.00014 0.00000 -0.00164 -0.00162 -1.77346 D66 0.00077 0.00000 0.00000 -0.00776 -0.00776 -0.00699 D67 2.56307 -0.00003 0.00000 0.00760 0.00741 2.57048 D68 1.94778 0.00018 0.00000 -0.00433 -0.00410 1.94368 D69 -2.56280 0.00003 0.00000 -0.01045 -0.01024 -2.57304 D70 -0.00050 0.00001 0.00000 0.00492 0.00493 0.00443 D71 1.97720 0.00013 0.00000 0.08134 0.08119 2.05838 D72 -2.64601 0.00005 0.00000 0.08135 0.08145 -2.56455 D73 -0.00898 0.00006 0.00000 0.08245 0.08235 0.07337 D74 -1.97690 -0.00013 0.00000 -0.08428 -0.08410 -2.06100 D75 0.00977 -0.00007 0.00000 -0.09022 -0.09011 -0.08033 D76 2.64563 -0.00005 0.00000 -0.07749 -0.07755 2.56809 D77 0.01486 -0.00010 0.00000 -0.13668 -0.13658 -0.12172 D78 2.09929 -0.00019 0.00000 -0.13269 -0.13307 1.96621 D79 -2.06919 -0.00016 0.00000 -0.13305 -0.13263 -2.20182 D80 -0.01516 0.00011 0.00000 0.13960 0.13950 0.12435 D81 -2.09958 0.00019 0.00000 0.13558 0.13596 -1.96361 D82 2.06882 0.00016 0.00000 0.13677 0.13634 2.20516 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301552 0.001800 NO RMS Displacement 0.039476 0.001200 NO Predicted change in Energy=-9.056304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759394 0.706173 1.525110 2 6 0 1.097011 1.367416 0.358311 3 6 0 1.091299 -1.365223 0.355383 4 6 0 0.757098 -0.705122 1.524388 5 1 0 0.288618 1.246951 2.342514 6 1 0 0.284679 -1.245441 2.341100 7 6 0 2.116632 0.779170 -0.595075 8 1 0 1.958410 1.171394 -1.608771 9 1 0 3.110514 1.140057 -0.296436 10 6 0 2.116888 -0.778741 -0.593225 11 1 0 1.965128 -1.173119 -1.607015 12 1 0 3.108624 -1.138848 -0.286878 13 1 0 0.954737 -2.444192 0.300930 14 1 0 0.961291 2.446492 0.304392 15 6 0 -0.710808 -0.690526 -0.910288 16 1 0 -0.367085 -1.340543 -1.702974 17 6 0 -0.714085 0.691771 -0.909707 18 1 0 -0.368757 1.346511 -1.697540 19 8 0 -1.802741 -1.149021 -0.182410 20 8 0 -1.803578 1.145823 -0.177532 21 6 0 -2.554294 -0.003041 0.196977 22 1 0 -3.526684 -0.002360 -0.323657 23 1 0 -2.708008 -0.004779 1.281859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382985 0.000000 3 C 2.401897 2.732647 0.000000 4 C 1.411297 2.402226 1.383473 0.000000 5 H 1.087299 2.145943 3.378823 2.167809 0.000000 6 H 2.167947 3.379106 2.146638 1.087264 2.492396 7 C 2.518453 1.514795 2.559902 2.922939 3.491401 8 H 3.387518 2.156350 3.323283 3.844626 4.290287 9 H 3.005670 2.129455 3.283067 3.501236 3.865046 10 C 2.921490 2.559601 1.515141 2.517684 4.008062 11 H 3.846523 3.327228 2.156730 3.388811 4.926073 12 H 3.493749 3.277837 2.129165 2.999746 4.534112 13 H 3.385495 3.814694 1.088939 2.135480 4.270400 14 H 2.135328 1.088914 3.814273 3.385669 2.458724 15 C 3.169137 3.018722 2.303199 2.842993 3.915787 16 H 3.984788 3.704797 2.522762 3.476121 4.846757 17 C 2.845994 2.311804 3.015143 3.168676 3.448272 18 H 3.473936 2.524963 3.701319 3.982156 4.094398 19 O 3.594706 3.877293 2.951514 3.108534 4.060752 20 O 3.108232 2.957980 3.869065 3.588815 3.276910 21 C 3.639705 3.903359 3.894994 3.635967 3.774646 22 H 4.721274 4.870311 4.862536 4.718044 4.819313 23 H 3.547887 4.148980 4.140520 3.543482 3.416371 6 7 8 9 10 6 H 0.000000 7 C 4.009516 0.000000 8 H 4.923814 1.098387 0.000000 9 H 4.542306 1.098739 1.746581 0.000000 10 C 3.490711 1.557911 2.204421 2.181092 0.000000 11 H 4.291474 2.204179 2.344523 2.894876 1.098332 12 H 3.859053 2.181244 2.899588 2.278926 1.098666 13 H 2.459325 3.541593 4.210318 4.225052 2.218972 14 H 4.270405 2.218968 2.506056 2.585910 3.541645 15 C 3.445352 3.202152 3.328566 4.281396 2.846783 16 H 4.097363 3.448111 3.424417 4.497268 2.778000 17 C 3.913830 2.849489 2.803740 3.899310 3.205771 18 H 4.843120 2.777492 2.335435 3.756467 3.451758 19 O 3.276389 4.387448 4.643823 5.421527 3.958455 20 O 4.052465 3.959396 4.025128 4.915533 4.387117 21 C 3.768367 4.801744 5.000452 5.800015 4.800632 22 H 4.813800 5.703637 5.754605 6.734854 5.703099 23 H 3.408433 5.235896 5.613786 6.136519 5.233983 11 12 13 14 15 11 H 0.000000 12 H 1.746859 0.000000 13 H 2.505348 2.586246 0.000000 14 H 4.214588 4.220818 4.890690 0.000000 15 C 2.806948 3.895856 2.704890 3.756627 0.000000 16 H 2.340183 3.758532 2.642137 4.487287 1.081212 17 C 3.337998 4.283945 3.752982 2.712926 1.382301 18 H 3.435658 4.501017 4.484969 2.643241 2.210494 19 O 4.028265 4.912487 3.084603 4.561202 1.390087 20 O 4.650167 5.418616 4.552520 3.093297 2.259039 21 C 5.004862 5.795930 4.275900 4.286150 2.257678 22 H 5.760007 6.732033 5.141575 5.151043 2.957510 23 H 5.616833 6.130274 4.508732 4.519727 3.043776 16 17 18 19 20 16 H 0.000000 17 C 2.209068 0.000000 18 H 2.687060 1.081026 0.000000 19 O 2.099978 2.258904 3.252631 0.000000 20 O 3.251539 1.388970 2.099860 2.294850 0.000000 21 C 3.191020 2.256963 3.191716 1.421983 1.422575 22 H 3.698151 2.955670 3.698582 2.075274 2.075759 23 H 4.021620 3.043662 4.021803 2.067096 2.066810 21 22 23 21 C 0.000000 22 H 1.102998 0.000000 23 H 1.095720 1.802198 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 0.812868 0.710116 1.468571 2 6 0 1.104501 1.367028 0.287019 3 6 0 1.094958 -1.365595 0.293431 4 6 0 0.808625 -0.701169 1.472646 5 1 0 0.375860 1.254272 2.302321 6 1 0 0.368477 -1.238103 2.309375 7 6 0 2.084417 0.774140 -0.704369 8 1 0 1.886358 1.163276 -1.712238 9 1 0 3.089927 1.134519 -0.446875 10 6 0 2.082627 -0.783755 -0.697337 11 1 0 1.889951 -1.181226 -1.702935 12 1 0 3.085320 -1.144337 -0.429652 13 1 0 0.954862 -2.444531 0.248074 14 1 0 0.968203 2.446123 0.234968 15 6 0 -0.755355 -0.692360 -0.901484 16 1 0 -0.444459 -1.345483 -1.705097 17 6 0 -0.756726 0.689935 -0.905381 18 1 0 -0.442258 1.341574 -1.708558 19 8 0 -1.817960 -1.146837 -0.129045 20 8 0 -1.815479 1.148010 -0.131787 21 6 0 -2.552196 0.001501 0.276239 22 1 0 -3.544608 0.001927 -0.205136 23 1 0 -2.662448 0.003547 1.366396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399817 0.9974929 0.9283968 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 648.5640004719 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: "H:\y3com\exercise (2)\E2endoTS631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001581 -0.000524 0.000609 Ang= 0.20 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) = -500.490423538 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 0.000122771 0.000161241 -0.000059410 2 6 -0.000065433 0.000084706 0.000055056 3 6 0.000102442 -0.000017025 0.000227759 4 6 0.000092043 -0.000211641 -0.000213973 5 1 -0.000122326 -0.000001967 -0.000058607 6 1 -0.000146441 0.000006711 -0.000065431 7 6 -0.000138269 -0.000085046 -0.000062632 8 1 -0.000008878 -0.000022745 0.000009431 9 1 -0.000013546 0.000024920 0.000031579 10 6 -0.000275638 0.000060644 -0.000072272 11 1 -0.000007140 0.000020513 0.000002140 12 1 0.000001590 -0.000022320 0.000035587 13 1 -0.000067834 0.000019952 -0.000032447 14 1 -0.000003684 -0.000005278 0.000007527 15 6 -0.000101763 -0.000050397 -0.000699880 16 1 0.000225426 0.000007690 0.000115245 17 6 0.000349387 0.000038938 -0.000484745 18 1 0.000164395 -0.000025824 0.000049017 19 8 -0.000016154 -0.000504379 0.000796362 20 8 -0.000349172 0.000435515 0.000783037 21 6 -0.000053258 0.000083790 0.000170644 22 1 0.000222357 0.000014147 -0.000314817 23 1 0.000089123 -0.000012145 -0.000219169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796362 RMS 0.000222111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535791 RMS 0.000108743 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 -0.00012 0.00026 0.00191 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07206 0.07503 Eigenvalues --- 0.07549 0.07929 0.08524 0.09190 0.09482 Eigenvalues --- 0.09507 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12667 0.14567 0.18627 0.18991 Eigenvalues --- 0.23390 0.25509 0.25892 0.25957 0.28657 Eigenvalues --- 0.29607 0.29901 0.30413 0.31513 0.31906 Eigenvalues --- 0.32033 0.32719 0.33947 0.35269 0.35275 Eigenvalues --- 0.35972 0.36063 0.37399 0.38794 0.39100 Eigenvalues --- 0.41530 0.41666 0.43836 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 -0.56184 -0.56164 0.17484 -0.17469 0.15251 D76 R18 D1 D29 D13 1 -0.15222 0.12436 -0.11770 0.11761 0.11202 RFO step: Lambda0=4.483286246D-09 Lambda=-4.84940575D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06058040 RMS(Int)= 0.02699662 Iteration 2 RMS(Cart)= 0.03628569 RMS(Int)= 0.00370879 Iteration 3 RMS(Cart)= 0.00185024 RMS(Int)= 0.00331342 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00331342 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00331342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61346 -0.00010 0.00000 0.00257 0.00219 2.61565 R2 2.66697 0.00019 0.00000 -0.00035 -0.00112 2.66584 R3 2.05470 0.00001 0.00000 -0.00106 -0.00106 2.05364 R4 2.86255 -0.00007 0.00000 0.00170 0.00248 2.86502 R5 2.05775 -0.00001 0.00000 0.00035 0.00035 2.05810 R6 4.36868 -0.00028 0.00000 -0.07954 -0.07979 4.28889 R7 2.61438 -0.00021 0.00000 -0.00483 -0.00518 2.60920 R8 2.86320 -0.00012 0.00000 -0.00321 -0.00249 2.86071 R9 2.05780 -0.00001 0.00000 -0.00011 -0.00011 2.05769 R10 4.35242 -0.00028 0.00000 0.04138 0.04096 4.39337 R11 2.05463 0.00001 0.00000 -0.00050 -0.00050 2.05413 R12 2.07565 -0.00002 0.00000 -0.00007 -0.00007 2.07558 R13 2.07632 0.00000 0.00000 -0.00047 -0.00047 2.07585 R14 2.94403 0.00002 0.00000 -0.00045 0.00147 2.94549 R15 2.07555 -0.00001 0.00000 0.00039 0.00039 2.07594 R16 2.07618 0.00002 0.00000 0.00070 0.00070 2.07688 R17 2.04319 -0.00002 0.00000 -0.00016 -0.00016 2.04304 R18 2.61217 0.00021 0.00000 0.00162 0.00123 2.61340 R19 2.62688 0.00035 0.00000 -0.00145 -0.00178 2.62511 R20 2.04284 0.00000 0.00000 0.00253 0.00253 2.04537 R21 2.62477 0.00054 0.00000 0.01484 0.01566 2.64043 R22 2.68716 0.00013 0.00000 0.00012 -0.00095 2.68621 R23 2.68828 0.00001 0.00000 -0.00927 -0.00941 2.67887 R24 2.08436 -0.00005 0.00000 0.00872 0.00872 2.09309 R25 2.07061 -0.00023 0.00000 -0.00673 -0.00673 2.06388 A1 2.06928 0.00000 0.00000 -0.00387 -0.00337 2.06591 A2 2.09689 -0.00003 0.00000 0.00133 0.00108 2.09797 A3 2.09098 0.00002 0.00000 0.00053 0.00019 2.09116 A4 2.10557 -0.00002 0.00000 -0.00343 -0.00392 2.10165 A5 2.07734 0.00001 0.00000 -0.00284 -0.00345 2.07389 A6 1.70295 -0.00004 0.00000 0.00318 0.00391 1.70686 A7 2.02368 0.00004 0.00000 -0.00256 -0.00170 2.02198 A8 1.63946 -0.00005 0.00000 0.01692 0.01592 1.65538 A9 1.73637 0.00002 0.00000 0.00139 0.00161 1.73798 A10 2.10349 0.00001 0.00000 0.00940 0.00884 2.11233 A11 2.07684 0.00001 0.00000 0.00148 0.00067 2.07752 A12 1.70677 -0.00003 0.00000 -0.02421 -0.02347 1.68330 A13 2.02319 0.00003 0.00000 0.00211 0.00297 2.02616 A14 1.64304 -0.00005 0.00000 -0.00565 -0.00668 1.63636 A15 1.73620 -0.00002 0.00000 -0.00017 0.00011 1.73632 A16 2.06823 0.00003 0.00000 0.00369 0.00424 2.07247 A17 2.09125 0.00000 0.00000 -0.00151 -0.00188 2.08937 A18 2.09736 -0.00004 0.00000 -0.00152 -0.00178 2.09558 A19 1.92327 0.00000 0.00000 -0.00113 -0.00102 1.92225 A20 1.88626 -0.00003 0.00000 -0.00104 -0.00095 1.88530 A21 1.96893 0.00002 0.00000 -0.00029 -0.00061 1.96832 A22 1.83782 0.00001 0.00000 0.00180 0.00176 1.83957 A23 1.93715 0.00000 0.00000 -0.00109 -0.00086 1.93628 A24 1.90497 0.00000 0.00000 0.00194 0.00189 1.90686 A25 1.96895 0.00005 0.00000 0.00009 -0.00031 1.96863 A26 1.92344 0.00000 0.00000 -0.00091 -0.00080 1.92263 A27 1.88553 -0.00005 0.00000 0.00231 0.00244 1.88798 A28 1.93687 -0.00001 0.00000 0.00075 0.00100 1.93787 A29 1.90524 -0.00001 0.00000 -0.00051 -0.00052 1.90472 A30 1.83838 0.00002 0.00000 -0.00180 -0.00186 1.83652 A31 1.54882 -0.00003 0.00000 -0.02245 -0.02256 1.52626 A32 1.86979 0.00000 0.00000 -0.01467 -0.01433 1.85546 A33 1.80313 -0.00022 0.00000 -0.03180 -0.02824 1.77490 A34 2.21712 0.00000 0.00000 0.01494 0.01552 2.23264 A35 2.02119 0.00005 0.00000 0.02314 0.02552 2.04671 A36 1.90472 0.00008 0.00000 0.00067 -0.00614 1.89857 A37 1.86568 0.00002 0.00000 0.01656 0.01657 1.88225 A38 1.54326 -0.00001 0.00000 0.01833 0.01794 1.56120 A39 1.80270 -0.00016 0.00000 -0.02468 -0.02059 1.78211 A40 2.22006 -0.00002 0.00000 -0.00745 -0.00649 2.21357 A41 1.90602 0.00003 0.00000 -0.01040 -0.01593 1.89009 A42 2.02277 0.00006 0.00000 0.01097 0.01396 2.03673 A43 1.86403 -0.00026 0.00000 -0.01887 -0.04221 1.82182 A44 1.86367 -0.00028 0.00000 -0.01589 -0.03690 1.82678 A45 1.87726 0.00041 0.00000 -0.00687 -0.02522 1.85205 A46 1.91825 -0.00017 0.00000 0.00498 0.00893 1.92717 A47 1.91456 -0.00014 0.00000 -0.01007 -0.00496 1.90960 A48 1.91821 -0.00018 0.00000 0.00514 0.00902 1.92723 A49 1.91343 -0.00014 0.00000 -0.00101 0.00407 1.91750 A50 1.92162 0.00022 0.00000 0.00745 0.00718 1.92880 D1 -0.58213 0.00008 0.00000 -0.01338 -0.01340 -0.59553 D2 2.98639 -0.00001 0.00000 0.01061 0.01024 2.99663 D3 1.14854 -0.00001 0.00000 0.00785 0.00696 1.15550 D4 2.80307 0.00013 0.00000 -0.00424 -0.00395 2.79912 D5 0.08841 0.00004 0.00000 0.01975 0.01969 0.10810 D6 -1.74945 0.00004 0.00000 0.01699 0.01642 -1.73303 D7 -0.00135 0.00002 0.00000 0.01322 0.01322 0.01187 D8 -2.89886 0.00006 0.00000 0.01043 0.01074 -2.88812 D9 2.89748 -0.00004 0.00000 0.00423 0.00393 2.90141 D10 -0.00003 0.00000 0.00000 0.00144 0.00146 0.00143 D11 2.72448 -0.00007 0.00000 0.02290 0.02287 2.74736 D12 -1.55910 -0.00007 0.00000 0.02388 0.02390 -1.53521 D13 0.54868 -0.00008 0.00000 0.02542 0.02523 0.57391 D14 -0.83154 0.00002 0.00000 -0.00044 -0.00048 -0.83203 D15 1.16805 0.00001 0.00000 0.00054 0.00054 1.16860 D16 -3.00735 0.00001 0.00000 0.00207 0.00188 -3.00547 D17 0.95819 0.00002 0.00000 0.00936 0.00922 0.96741 D18 2.95779 0.00001 0.00000 0.01034 0.01024 2.96803 D19 -1.21762 0.00001 0.00000 0.01187 0.01158 -1.20604 D20 -0.99621 0.00001 0.00000 0.00717 0.00830 -0.98792 D21 3.04264 0.00003 0.00000 0.00496 0.00457 3.04722 D22 1.01355 -0.00002 0.00000 -0.00881 -0.01225 1.00130 D23 1.12669 -0.00003 0.00000 0.00754 0.00824 1.13493 D24 -1.11763 -0.00001 0.00000 0.00532 0.00451 -1.11312 D25 3.13646 -0.00006 0.00000 -0.00845 -0.01230 3.12415 D26 -3.11202 0.00000 0.00000 0.00891 0.01041 -3.10161 D27 0.92684 0.00003 0.00000 0.00670 0.00668 0.93352 D28 -1.10225 -0.00003 0.00000 -0.00707 -0.01013 -1.11239 D29 0.58730 -0.00010 0.00000 -0.02328 -0.02332 0.56397 D30 -2.79926 -0.00014 0.00000 -0.02048 -0.02085 -2.82011 D31 -2.98935 0.00002 0.00000 0.01081 0.01120 -2.97816 D32 -0.09272 -0.00002 0.00000 0.01361 0.01367 -0.07905 D33 -1.14950 -0.00002 0.00000 -0.00379 -0.00275 -1.15224 D34 1.74714 -0.00006 0.00000 -0.00098 -0.00027 1.74686 D35 -0.55929 0.00009 0.00000 0.03471 0.03495 -0.52434 D36 -2.73487 0.00007 0.00000 0.03437 0.03448 -2.70038 D37 1.54836 0.00007 0.00000 0.03571 0.03577 1.58412 D38 3.00461 -0.00003 0.00000 0.00185 0.00200 3.00661 D39 0.82903 -0.00005 0.00000 0.00150 0.00153 0.83057 D40 -1.17093 -0.00004 0.00000 0.00284 0.00282 -1.16811 D41 1.21331 0.00002 0.00000 0.00456 0.00478 1.21809 D42 -0.96227 0.00000 0.00000 0.00421 0.00431 -0.95796 D43 -2.96223 0.00000 0.00000 0.00556 0.00560 -2.95663 D44 -3.04715 -0.00001 0.00000 0.02060 0.02077 -3.02638 D45 0.99191 0.00000 0.00000 0.01628 0.01520 1.00711 D46 -1.01825 0.00001 0.00000 0.03586 0.03965 -0.97860 D47 1.11390 0.00000 0.00000 0.01623 0.01673 1.13064 D48 -1.13022 0.00001 0.00000 0.01192 0.01116 -1.11906 D49 -3.14038 0.00002 0.00000 0.03149 0.03561 -3.10477 D50 -0.93084 -0.00002 0.00000 0.01536 0.01516 -0.91569 D51 3.10822 -0.00001 0.00000 0.01105 0.00959 3.11780 D52 1.09805 0.00001 0.00000 0.03062 0.03404 1.13209 D53 0.00624 -0.00001 0.00000 -0.03383 -0.03380 -0.02756 D54 2.17446 0.00002 0.00000 -0.03440 -0.03432 2.14014 D55 -2.09012 0.00002 0.00000 -0.03646 -0.03632 -2.12644 D56 -2.16197 -0.00002 0.00000 -0.03128 -0.03133 -2.19330 D57 0.00626 0.00000 0.00000 -0.03185 -0.03186 -0.02560 D58 2.02486 0.00001 0.00000 -0.03391 -0.03386 1.99101 D59 2.10331 -0.00004 0.00000 -0.03400 -0.03410 2.06921 D60 -2.01166 -0.00001 0.00000 -0.03456 -0.03462 -2.04627 D61 0.00695 0.00000 0.00000 -0.03662 -0.03662 -0.02967 D62 0.00251 0.00001 0.00000 -0.01364 -0.01364 -0.01113 D63 1.76898 0.00000 0.00000 0.02126 0.02121 1.79019 D64 -1.93673 0.00017 0.00000 0.01152 0.00948 -1.92726 D65 -1.77346 0.00004 0.00000 0.02161 0.02156 -1.75190 D66 -0.00699 0.00004 0.00000 0.05651 0.05641 0.04942 D67 2.57048 0.00021 0.00000 0.04677 0.04468 2.61516 D68 1.94368 -0.00021 0.00000 -0.05731 -0.05558 1.88810 D69 -2.57304 -0.00022 0.00000 -0.02241 -0.02073 -2.59377 D70 0.00443 -0.00005 0.00000 -0.03215 -0.03246 -0.02803 D71 2.05838 0.00004 0.00000 0.21127 0.20811 2.26650 D72 -2.56455 -0.00010 0.00000 0.17594 0.17422 -2.39033 D73 0.07337 0.00011 0.00000 0.24301 0.23977 0.31314 D74 -2.06100 0.00001 0.00000 -0.19504 -0.19254 -2.25354 D75 -0.08033 -0.00003 0.00000 -0.19241 -0.18978 -0.27011 D76 2.56809 0.00008 0.00000 -0.20658 -0.20627 2.36181 D77 -0.12172 -0.00016 0.00000 -0.35881 -0.35703 -0.47876 D78 1.96621 -0.00023 0.00000 -0.35387 -0.35621 1.61000 D79 -2.20182 -0.00016 0.00000 -0.34790 -0.34477 -2.54659 D80 0.12435 0.00013 0.00000 0.33978 0.33815 0.46250 D81 -1.96361 0.00019 0.00000 0.33494 0.33739 -1.62623 D82 2.20516 0.00012 0.00000 0.32309 0.31994 2.52510 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.637169 0.001800 NO RMS Displacement 0.093526 0.001200 NO Predicted change in Energy=-4.828435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812232 0.699567 1.537991 2 6 0 1.103848 1.359623 0.356830 3 6 0 1.138636 -1.372524 0.367614 4 6 0 0.823935 -0.711088 1.538033 5 1 0 0.356995 1.236160 2.366141 6 1 0 0.375900 -1.253565 2.366613 7 6 0 2.110130 0.780215 -0.617982 8 1 0 1.932096 1.177884 -1.626218 9 1 0 3.107038 1.143119 -0.333102 10 6 0 2.113570 -0.778446 -0.626483 11 1 0 1.911555 -1.167653 -1.633707 12 1 0 3.121275 -1.137811 -0.374946 13 1 0 1.000773 -2.451449 0.316871 14 1 0 0.964499 2.438762 0.310138 15 6 0 -0.734053 -0.690345 -0.829342 16 1 0 -0.413446 -1.357259 -1.617550 17 6 0 -0.714783 0.692466 -0.825745 18 1 0 -0.410526 1.339196 -1.638565 19 8 0 -1.766786 -1.125353 -0.008391 20 8 0 -1.766938 1.143682 -0.024681 21 6 0 -2.606266 0.012634 0.136048 22 1 0 -3.400215 0.007662 -0.636239 23 1 0 -3.045184 0.015324 1.136125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384145 0.000000 3 C 2.402058 2.732389 0.000000 4 C 1.410703 2.400298 1.380729 0.000000 5 H 1.086740 2.147176 3.377914 2.166926 0.000000 6 H 2.166039 3.376076 2.142875 1.086997 2.489797 7 C 2.517790 1.516105 2.559196 2.920048 3.490897 8 H 3.390443 2.156734 3.333096 3.848210 4.292234 9 H 2.993971 2.129706 3.270178 3.485941 3.854517 10 C 2.926253 2.560816 1.513821 2.520481 4.012480 11 H 3.841184 3.316889 2.155148 3.383977 4.918715 12 H 3.516670 3.292823 2.130104 3.019826 4.559665 13 H 3.384610 3.812674 1.088880 2.133393 4.267601 14 H 2.134387 1.089101 3.815695 3.383642 2.458142 15 C 3.150733 2.997874 2.324874 2.834117 3.887534 16 H 3.961094 3.685350 2.519935 3.450559 4.815517 17 C 2.814085 2.269581 3.020505 3.150406 3.410638 18 H 3.463347 2.505064 3.711884 3.977227 4.078894 19 O 3.517523 3.814319 2.940060 3.045469 3.965551 20 O 3.048163 2.904065 3.863618 3.548925 3.199324 21 C 3.758117 3.953235 3.999572 3.775660 3.905284 22 H 4.790691 4.806305 4.849103 4.804946 4.963882 23 H 3.938190 4.430452 4.474492 3.957181 3.818141 6 7 8 9 10 6 H 0.000000 7 C 4.006448 0.000000 8 H 4.927108 1.098352 0.000000 9 H 4.526772 1.098490 1.747526 0.000000 10 C 3.493403 1.558688 2.204457 2.182994 0.000000 11 H 4.285811 2.205747 2.345640 2.908680 1.098541 12 H 3.881576 2.181813 2.888299 2.281358 1.099037 13 H 2.454962 3.542355 4.220784 4.216602 2.219723 14 H 4.267179 2.219156 2.505101 2.585135 3.542323 15 C 3.429772 3.208831 3.351663 4.285070 2.856199 16 H 4.062927 3.454905 3.453779 4.505053 2.775437 17 C 3.894583 2.833901 2.807553 3.879703 3.194193 18 H 4.835528 2.776284 2.348201 3.757118 3.446705 19 O 3.201279 4.362714 4.648010 5.385681 3.944560 20 O 4.007098 3.939006 4.030997 4.883724 4.372080 21 C 3.933445 4.837575 5.006008 5.842939 4.846041 22 H 4.986668 5.564268 5.548244 6.612525 5.569550 23 H 3.850713 5.499019 5.809940 6.424981 5.509047 11 12 13 14 15 11 H 0.000000 12 H 1.746079 0.000000 13 H 2.506473 2.588587 0.000000 14 H 4.204959 4.232363 4.890350 0.000000 15 C 2.806077 3.907718 2.724869 3.738289 0.000000 16 H 2.332775 3.753195 2.634246 4.474873 1.081128 17 C 3.318207 4.274164 3.759376 2.675774 1.382950 18 H 3.417071 4.495099 4.492714 2.626249 2.208744 19 O 4.021646 4.901802 3.086051 4.501588 1.389147 20 O 4.632768 5.405786 4.549928 3.041395 2.253438 21 C 4.993577 5.864244 4.372085 4.320505 2.220661 22 H 5.530932 6.626478 5.130725 5.084939 2.762774 23 H 5.800057 6.452772 4.808941 4.757401 3.114860 16 17 18 19 20 16 H 0.000000 17 C 2.217912 0.000000 18 H 2.696539 1.082362 0.000000 19 O 2.115350 2.253718 3.251294 0.000000 20 O 3.259429 1.397257 2.117239 2.269093 0.000000 21 C 3.124128 2.228211 3.119342 1.421479 1.417594 22 H 3.427357 2.777844 3.422847 2.084708 2.081379 23 H 4.048797 3.120613 4.048823 2.060427 2.062662 21 22 23 21 C 0.000000 22 H 1.107613 0.000000 23 H 1.092159 1.807590 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 0.822137 0.680561 1.474830 2 6 0 1.081901 1.361855 0.298302 3 6 0 1.137073 -1.369757 0.263676 4 6 0 0.844241 -0.729777 1.451569 5 1 0 0.381936 1.200160 2.321732 6 1 0 0.419206 -1.289026 2.281116 7 6 0 2.069965 0.806086 -0.708387 8 1 0 1.866086 1.218604 -1.705702 9 1 0 3.070399 1.172047 -0.440274 10 6 0 2.084705 -0.752161 -0.742417 11 1 0 1.862678 -1.126595 -1.751028 12 1 0 3.100500 -1.107730 -0.519674 13 1 0 1.006051 -2.448756 0.198455 14 1 0 0.933570 2.440497 0.272409 15 6 0 -0.767372 -0.682847 -0.879251 16 1 0 -0.459890 -1.334435 -1.685306 17 6 0 -0.758223 0.699833 -0.853509 18 1 0 -0.477335 1.361949 -1.662343 19 8 0 -1.777903 -1.139049 -0.042330 20 8 0 -1.795159 1.129883 -0.021555 21 6 0 -2.622245 -0.010079 0.139654 22 1 0 -3.433519 -0.008719 -0.614428 23 1 0 -3.038279 -0.026949 1.149327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9676632 0.9966642 0.9245878 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 649.5257964097 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: "H:\y3com\exercise (2)\E2endoTS631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.009561 -0.000709 -0.003820 Ang= -1.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.490079882 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 0.000066950 0.000269060 -0.000287867 2 6 0.000463155 -0.000000052 0.000351805 3 6 -0.000609025 -0.000455364 -0.000853509 4 6 0.000308720 0.000077009 0.000965702 5 1 -0.000205446 -0.000023346 -0.000054934 6 1 -0.000054556 0.000000368 -0.000020921 7 6 -0.000660436 -0.000326325 -0.000033085 8 1 0.000009721 -0.000105281 0.000055415 9 1 -0.000040260 -0.000026968 0.000110313 10 6 0.000324117 0.000471265 -0.000006516 11 1 -0.000068968 0.000117504 0.000103260 12 1 -0.000148967 -0.000001858 0.000044071 13 1 0.000342428 -0.000042679 0.000059674 14 1 -0.000126830 -0.000064738 -0.000195786 15 6 0.004316139 -0.001406539 -0.000011075 16 1 -0.000204500 0.000079423 -0.000277823 17 6 0.000088809 0.001530318 -0.001153578 18 1 0.000204851 0.000100811 0.000153678 19 8 -0.005708621 -0.001383473 -0.001245990 20 8 -0.002448533 0.001851011 -0.001033543 21 6 0.001494776 -0.000729509 0.002657994 22 1 0.002018755 -0.000236788 0.000147707 23 1 0.000637719 0.000306149 0.000525009 ------------------------------------------------------------------- Cartesian Forces: Max 0.005708621 RMS 0.001140916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002982483 RMS 0.000514658 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 0.00025 0.00172 0.00265 0.00417 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02300 Eigenvalues --- 0.02369 0.02528 0.02832 0.03217 0.03487 Eigenvalues --- 0.03606 0.04080 0.04362 0.04639 0.05188 Eigenvalues --- 0.05188 0.05472 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09185 0.09373 Eigenvalues --- 0.09511 0.09995 0.10656 0.10955 0.11803 Eigenvalues --- 0.11869 0.12558 0.14558 0.18553 0.18961 Eigenvalues --- 0.22740 0.25280 0.25517 0.25888 0.28473 Eigenvalues --- 0.28656 0.29880 0.30408 0.31509 0.31808 Eigenvalues --- 0.31909 0.32729 0.33950 0.35264 0.35271 Eigenvalues --- 0.35971 0.36062 0.36960 0.38792 0.39046 Eigenvalues --- 0.41452 0.41519 0.43833 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D76 1 -0.56341 -0.56029 -0.17540 0.17437 -0.15633 D72 R18 D1 D29 D13 1 0.15392 0.12361 -0.11775 0.11774 0.11209 RFO step: Lambda0=8.202436788D-06 Lambda=-1.33884019D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05097958 RMS(Int)= 0.00309814 Iteration 2 RMS(Cart)= 0.00377253 RMS(Int)= 0.00101248 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00101247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61565 -0.00002 0.00000 -0.00250 -0.00265 2.61300 R2 2.66584 0.00044 0.00000 0.00224 0.00196 2.66781 R3 2.05364 0.00003 0.00000 0.00067 0.00067 2.05431 R4 2.86502 -0.00032 0.00000 -0.00316 -0.00291 2.86212 R5 2.05810 -0.00004 0.00000 -0.00041 -0.00041 2.05769 R6 4.28889 -0.00026 0.00000 0.05798 0.05793 4.34682 R7 2.60920 0.00084 0.00000 0.00403 0.00392 2.61312 R8 2.86071 0.00001 0.00000 0.00121 0.00142 2.86212 R9 2.05769 0.00000 0.00000 0.00007 0.00007 2.05775 R10 4.39337 -0.00021 0.00000 -0.03542 -0.03556 4.35781 R11 2.05413 0.00001 0.00000 0.00018 0.00018 2.05431 R12 2.07558 -0.00009 0.00000 -0.00025 -0.00025 2.07533 R13 2.07585 -0.00002 0.00000 0.00050 0.00050 2.07634 R14 2.94549 -0.00020 0.00000 -0.00288 -0.00227 2.94322 R15 2.07594 -0.00012 0.00000 -0.00034 -0.00034 2.07560 R16 2.07688 -0.00013 0.00000 -0.00064 -0.00064 2.07624 R17 2.04304 0.00009 0.00000 0.00032 0.00032 2.04336 R18 2.61340 0.00185 0.00000 0.00125 0.00113 2.61453 R19 2.62511 0.00298 0.00000 0.00915 0.00895 2.63406 R20 2.04537 0.00000 0.00000 -0.00178 -0.00178 2.04359 R21 2.64043 0.00115 0.00000 -0.00750 -0.00717 2.63327 R22 2.68621 -0.00096 0.00000 -0.00180 -0.00217 2.68403 R23 2.67887 0.00009 0.00000 0.00695 0.00698 2.68585 R24 2.09309 -0.00155 0.00000 -0.00681 -0.00681 2.08627 R25 2.06388 0.00022 0.00000 0.00320 0.00320 2.06708 A1 2.06591 0.00017 0.00000 0.00269 0.00285 2.06875 A2 2.09797 -0.00007 0.00000 -0.00095 -0.00102 2.09694 A3 2.09116 -0.00008 0.00000 -0.00096 -0.00107 2.09010 A4 2.10165 -0.00015 0.00000 0.00277 0.00258 2.10424 A5 2.07389 0.00009 0.00000 0.00374 0.00351 2.07739 A6 1.70686 0.00019 0.00000 -0.00639 -0.00614 1.70072 A7 2.02198 0.00010 0.00000 0.00159 0.00182 2.02380 A8 1.65538 -0.00011 0.00000 -0.00902 -0.00932 1.64606 A9 1.73798 -0.00019 0.00000 -0.00317 -0.00311 1.73487 A10 2.11233 -0.00029 0.00000 -0.00468 -0.00486 2.10747 A11 2.07752 0.00012 0.00000 0.00039 0.00010 2.07762 A12 1.68330 0.00012 0.00000 0.01418 0.01442 1.69772 A13 2.02616 0.00013 0.00000 -0.00323 -0.00296 2.02319 A14 1.63636 -0.00011 0.00000 0.00381 0.00349 1.63985 A15 1.73632 0.00009 0.00000 0.00087 0.00096 1.73728 A16 2.07247 -0.00015 0.00000 -0.00333 -0.00315 2.06933 A17 2.08937 0.00009 0.00000 0.00103 0.00090 2.09027 A18 2.09558 0.00005 0.00000 0.00077 0.00068 2.09626 A19 1.92225 -0.00004 0.00000 0.00142 0.00144 1.92369 A20 1.88530 -0.00017 0.00000 -0.00076 -0.00074 1.88456 A21 1.96832 0.00034 0.00000 0.00131 0.00125 1.96957 A22 1.83957 0.00009 0.00000 -0.00086 -0.00087 1.83870 A23 1.93628 -0.00012 0.00000 0.00014 0.00020 1.93649 A24 1.90686 -0.00013 0.00000 -0.00147 -0.00150 1.90536 A25 1.96863 0.00011 0.00000 0.00078 0.00067 1.96930 A26 1.92263 -0.00003 0.00000 -0.00053 -0.00049 1.92214 A27 1.88798 -0.00008 0.00000 -0.00134 -0.00131 1.88667 A28 1.93787 -0.00004 0.00000 -0.00111 -0.00103 1.93683 A29 1.90472 -0.00001 0.00000 0.00091 0.00090 1.90562 A30 1.83652 0.00006 0.00000 0.00133 0.00132 1.83784 A31 1.52626 0.00033 0.00000 0.01715 0.01715 1.54341 A32 1.85546 -0.00001 0.00000 0.01176 0.01190 1.86736 A33 1.77490 0.00046 0.00000 0.01484 0.01577 1.79067 A34 2.23264 -0.00023 0.00000 -0.01074 -0.01070 2.22193 A35 2.04671 0.00021 0.00000 -0.01640 -0.01571 2.03100 A36 1.89857 -0.00033 0.00000 0.00498 0.00276 1.90133 A37 1.88225 -0.00019 0.00000 -0.01320 -0.01323 1.86903 A38 1.56120 0.00019 0.00000 -0.01357 -0.01371 1.54749 A39 1.78211 -0.00012 0.00000 0.00216 0.00352 1.78563 A40 2.21357 -0.00014 0.00000 0.00639 0.00660 2.22017 A41 1.89009 0.00019 0.00000 0.01399 0.01226 1.90235 A42 2.03673 -0.00001 0.00000 -0.00656 -0.00583 2.03090 A43 1.82182 -0.00065 0.00000 0.03534 0.02792 1.84974 A44 1.82678 -0.00054 0.00000 0.02846 0.02219 1.84896 A45 1.85205 0.00217 0.00000 0.02721 0.02169 1.87374 A46 1.92717 -0.00155 0.00000 -0.01413 -0.01276 1.91441 A47 1.90960 -0.00001 0.00000 0.00402 0.00540 1.91500 A48 1.92723 -0.00132 0.00000 -0.01302 -0.01170 1.91553 A49 1.91750 -0.00034 0.00000 -0.00582 -0.00450 1.91300 A50 1.92880 0.00108 0.00000 0.00260 0.00247 1.93127 D1 -0.59553 0.00019 0.00000 0.01249 0.01249 -0.58303 D2 2.99663 0.00006 0.00000 -0.00801 -0.00813 2.98850 D3 1.15550 0.00013 0.00000 -0.00148 -0.00174 1.15376 D4 2.79912 0.00015 0.00000 0.00918 0.00928 2.80840 D5 0.10810 0.00002 0.00000 -0.01132 -0.01135 0.09675 D6 -1.73303 0.00010 0.00000 -0.00479 -0.00496 -1.73799 D7 0.01187 -0.00011 0.00000 -0.01322 -0.01322 -0.00135 D8 -2.88812 -0.00005 0.00000 -0.00626 -0.00616 -2.89428 D9 2.90141 -0.00008 0.00000 -0.00992 -0.01001 2.89140 D10 0.00143 -0.00002 0.00000 -0.00296 -0.00295 -0.00153 D11 2.74736 -0.00001 0.00000 -0.01094 -0.01094 2.73642 D12 -1.53521 -0.00001 0.00000 -0.01163 -0.01162 -1.54683 D13 0.57391 -0.00007 0.00000 -0.01317 -0.01322 0.56069 D14 -0.83203 0.00012 0.00000 0.00950 0.00949 -0.82253 D15 1.16860 0.00011 0.00000 0.00881 0.00881 1.17741 D16 -3.00547 0.00005 0.00000 0.00727 0.00721 -2.99826 D17 0.96741 -0.00013 0.00000 0.00158 0.00153 0.96893 D18 2.96803 -0.00014 0.00000 0.00089 0.00084 2.96887 D19 -1.20604 -0.00020 0.00000 -0.00065 -0.00076 -1.20680 D20 -0.98792 -0.00002 0.00000 -0.00518 -0.00482 -0.99274 D21 3.04722 0.00010 0.00000 -0.00331 -0.00350 3.04372 D22 1.00130 0.00007 0.00000 0.00642 0.00538 1.00669 D23 1.13493 -0.00016 0.00000 -0.00543 -0.00519 1.12975 D24 -1.11312 -0.00004 0.00000 -0.00357 -0.00386 -1.11698 D25 3.12415 -0.00007 0.00000 0.00616 0.00502 3.12918 D26 -3.10161 -0.00011 0.00000 -0.00647 -0.00600 -3.10761 D27 0.93352 0.00000 0.00000 -0.00461 -0.00467 0.92886 D28 -1.11239 -0.00002 0.00000 0.00512 0.00421 -1.10818 D29 0.56397 -0.00001 0.00000 0.01400 0.01399 0.57796 D30 -2.82011 -0.00007 0.00000 0.00704 0.00693 -2.81317 D31 -2.97816 -0.00011 0.00000 -0.00811 -0.00800 -2.98616 D32 -0.07905 -0.00017 0.00000 -0.01507 -0.01505 -0.09410 D33 -1.15224 0.00010 0.00000 0.00157 0.00190 -1.15034 D34 1.74686 0.00005 0.00000 -0.00538 -0.00516 1.74171 D35 -0.52434 0.00000 0.00000 -0.01522 -0.01514 -0.53948 D36 -2.70038 0.00000 0.00000 -0.01393 -0.01390 -2.71428 D37 1.58412 0.00000 0.00000 -0.01450 -0.01448 1.56965 D38 3.00661 0.00009 0.00000 0.00547 0.00551 3.01212 D39 0.83057 0.00010 0.00000 0.00675 0.00675 0.83732 D40 -1.16811 0.00009 0.00000 0.00619 0.00617 -1.16194 D41 1.21809 0.00002 0.00000 0.00308 0.00316 1.22125 D42 -0.95796 0.00003 0.00000 0.00437 0.00440 -0.95356 D43 -2.95663 0.00002 0.00000 0.00380 0.00382 -2.95281 D44 -3.02638 -0.00024 0.00000 -0.01066 -0.01057 -3.03694 D45 1.00711 -0.00010 0.00000 -0.00724 -0.00760 0.99952 D46 -0.97860 0.00008 0.00000 -0.02300 -0.02175 -1.00035 D47 1.13064 0.00006 0.00000 -0.00866 -0.00847 1.12216 D48 -1.11906 0.00020 0.00000 -0.00523 -0.00551 -1.12457 D49 -3.10477 0.00037 0.00000 -0.02099 -0.01966 -3.12443 D50 -0.91569 -0.00006 0.00000 -0.00633 -0.00637 -0.92205 D51 3.11780 0.00007 0.00000 -0.00291 -0.00340 3.11440 D52 1.13209 0.00025 0.00000 -0.01866 -0.01756 1.11454 D53 -0.02756 0.00006 0.00000 0.01399 0.01399 -0.01357 D54 2.14014 0.00006 0.00000 0.01302 0.01304 2.15318 D55 -2.12644 0.00010 0.00000 0.01455 0.01458 -2.11185 D56 -2.19330 -0.00006 0.00000 0.01103 0.01100 -2.18230 D57 -0.02560 -0.00005 0.00000 0.01006 0.01005 -0.01555 D58 1.99101 -0.00001 0.00000 0.01159 0.01160 2.00260 D59 2.06921 -0.00003 0.00000 0.01286 0.01283 2.08204 D60 -2.04627 -0.00002 0.00000 0.01190 0.01188 -2.03439 D61 -0.02967 0.00001 0.00000 0.01342 0.01343 -0.01624 D62 -0.01113 -0.00002 0.00000 0.00702 0.00702 -0.00412 D63 1.79019 0.00001 0.00000 -0.01919 -0.01932 1.77087 D64 -1.92726 0.00012 0.00000 0.00425 0.00362 -1.92364 D65 -1.75190 -0.00036 0.00000 -0.02120 -0.02115 -1.77305 D66 0.04942 -0.00033 0.00000 -0.04741 -0.04749 0.00193 D67 2.61516 -0.00022 0.00000 -0.02397 -0.02455 2.59061 D68 1.88810 0.00036 0.00000 0.03142 0.03185 1.91995 D69 -2.59377 0.00039 0.00000 0.00521 0.00551 -2.58826 D70 -0.02803 0.00049 0.00000 0.02866 0.02845 0.00043 D71 2.26650 -0.00137 0.00000 -0.11420 -0.11501 2.15149 D72 -2.39033 -0.00070 0.00000 -0.09053 -0.09102 -2.48135 D73 0.31314 -0.00145 0.00000 -0.13579 -0.13663 0.17651 D74 -2.25354 0.00097 0.00000 0.10110 0.10163 -2.15191 D75 -0.27011 0.00078 0.00000 0.09261 0.09309 -0.17703 D76 2.36181 0.00081 0.00000 0.11731 0.11706 2.47887 D77 -0.47876 0.00132 0.00000 0.19390 0.19424 -0.28452 D78 1.61000 0.00019 0.00000 0.18675 0.18595 1.79596 D79 -2.54659 0.00052 0.00000 0.18352 0.18431 -2.36228 D80 0.46250 -0.00093 0.00000 -0.17759 -0.17782 0.28468 D81 -1.62623 0.00036 0.00000 -0.16971 -0.16885 -1.79508 D82 2.52510 0.00010 0.00000 -0.16049 -0.16138 2.36372 Item Value Threshold Converged? Maximum Force 0.002982 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.332880 0.001800 NO RMS Displacement 0.050719 0.001200 NO Predicted change in Energy=-8.548733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782606 0.705060 1.529248 2 6 0 1.104229 1.365975 0.358042 3 6 0 1.112015 -1.367365 0.359421 4 6 0 0.787489 -0.706673 1.530025 5 1 0 0.312834 1.243388 2.348573 6 1 0 0.322750 -1.247492 2.350575 7 6 0 2.117327 0.780317 -0.603494 8 1 0 1.955264 1.177934 -1.614297 9 1 0 3.112916 1.137857 -0.306463 10 6 0 2.114362 -0.777149 -0.610564 11 1 0 1.935081 -1.165344 -1.622277 12 1 0 3.113102 -1.141353 -0.333044 13 1 0 0.977497 -2.446664 0.306913 14 1 0 0.964484 2.444529 0.304542 15 6 0 -0.717280 -0.693882 -0.872646 16 1 0 -0.387847 -1.351083 -1.665594 17 6 0 -0.715848 0.689663 -0.875249 18 1 0 -0.386115 1.341746 -1.672452 19 8 0 -1.786597 -1.143706 -0.099903 20 8 0 -1.783205 1.145805 -0.104257 21 6 0 -2.579351 0.002159 0.175548 22 1 0 -3.472394 0.001367 -0.473533 23 1 0 -2.869031 0.005714 1.230339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382741 0.000000 3 C 2.402489 2.733351 0.000000 4 C 1.411742 2.402027 1.382803 0.000000 5 H 1.087094 2.145587 3.378083 2.167500 0.000000 6 H 2.167603 3.378032 2.145228 1.087092 2.490900 7 C 2.517089 1.514568 2.559374 2.920875 3.490749 8 H 3.388305 2.156326 3.329441 3.847363 4.290244 9 H 2.997915 2.128011 3.274621 3.490357 3.860157 10 C 2.923921 2.559599 1.514571 2.519460 4.010556 11 H 3.841708 3.319571 2.155314 3.385905 4.919484 12 H 3.508360 3.286315 2.129540 3.011386 4.551874 13 H 3.386068 3.815087 1.088917 2.135340 4.269266 14 H 2.135119 1.088885 3.815142 3.385736 2.458749 15 C 3.158448 3.012557 2.306054 2.835017 3.897486 16 H 3.975512 3.701863 2.520026 3.465351 4.830710 17 C 2.833233 2.300236 3.016099 3.161506 3.428969 18 H 3.467299 2.518853 3.702996 3.978596 4.082505 19 O 3.559898 3.855526 2.943289 3.077918 4.012588 20 O 3.073432 2.932485 3.861776 3.565252 3.227891 21 C 3.691792 3.932182 3.941520 3.697656 3.824581 22 H 4.755139 4.847592 4.856341 4.760480 4.882095 23 H 3.729998 4.289290 4.300299 3.737305 3.592569 6 7 8 9 10 6 H 0.000000 7 C 4.007373 0.000000 8 H 4.926256 1.098219 0.000000 9 H 4.531530 1.098753 1.747053 0.000000 10 C 3.492769 1.557485 2.203438 2.181017 0.000000 11 H 4.288346 2.203799 2.343379 2.902309 1.098362 12 H 3.872872 2.181176 2.891590 2.279366 1.098701 13 H 2.458304 3.541393 4.217202 4.217231 2.218447 14 H 4.269554 2.218823 2.503567 2.587755 3.541023 15 C 3.431807 3.206354 3.346078 4.283250 2.844964 16 H 4.079864 3.456417 3.448003 4.505263 2.775524 17 C 3.903485 2.847622 2.814150 3.896643 3.198700 18 H 4.836464 2.779406 2.347823 3.761743 3.445244 19 O 3.234959 4.381334 4.656707 5.408643 3.951281 20 O 4.023570 3.949300 4.032047 4.900301 4.375514 21 C 3.835956 4.824025 5.014850 5.824435 4.822471 22 H 4.892684 5.645232 5.669667 6.684746 5.642403 23 H 3.607343 5.369052 5.721877 6.279108 5.369916 11 12 13 14 15 11 H 0.000000 12 H 1.746548 0.000000 13 H 2.506097 2.583445 0.000000 14 H 4.205457 4.228667 4.891211 0.000000 15 C 2.796291 3.893999 2.708482 3.750164 0.000000 16 H 2.330744 3.751842 2.637280 4.485187 1.081298 17 C 3.320621 4.278723 3.755193 2.700922 1.383548 18 H 3.417012 4.494921 4.486577 2.636049 2.212045 19 O 4.021067 4.905243 3.082761 4.539543 1.393883 20 O 4.633729 5.408998 4.549327 3.066529 2.260766 21 C 4.997533 5.828405 4.320319 4.305877 2.247329 22 H 5.649922 6.685380 5.138432 5.124484 2.869375 23 H 5.708615 6.288549 4.654316 4.636891 3.089014 16 17 18 19 20 16 H 0.000000 17 C 2.212888 0.000000 18 H 2.692838 1.081420 0.000000 19 O 2.109715 2.260289 3.257565 0.000000 20 O 3.258718 1.393465 2.109381 2.289517 0.000000 21 C 3.166032 2.247104 3.165420 1.420330 1.421290 22 H 3.572752 2.869438 3.571994 2.071884 2.073515 23 H 4.047666 3.088282 4.046733 2.064551 2.063970 21 22 23 21 C 0.000000 22 H 1.104008 0.000000 23 H 1.093851 1.807552 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 0.813596 0.703778 1.467802 2 6 0 1.099631 1.366230 0.288263 3 6 0 1.109100 -1.367103 0.286243 4 6 0 0.819350 -0.707952 1.466798 5 1 0 0.368228 1.240872 2.301439 6 1 0 0.379699 -1.250001 2.300259 7 6 0 2.083856 0.782314 -0.703835 8 1 0 1.891380 1.180979 -1.708874 9 1 0 3.087672 1.140148 -0.436314 10 6 0 2.081618 -0.775145 -0.712616 11 1 0 1.872377 -1.162301 -1.718960 12 1 0 3.088434 -1.139030 -0.465527 13 1 0 0.973721 -2.446428 0.236534 14 1 0 0.957699 2.444756 0.240217 15 6 0 -0.756648 -0.693381 -0.889754 16 1 0 -0.450694 -1.349468 -1.692965 17 6 0 -0.756127 0.690166 -0.890797 18 1 0 -0.450789 1.343367 -1.696754 19 8 0 -1.802092 -1.144765 -0.085882 20 8 0 -1.800210 1.144750 -0.087685 21 6 0 -2.586938 0.000280 0.214493 22 1 0 -3.499004 -0.000341 -0.407576 23 1 0 -2.844928 0.002449 1.277483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515579 0.9975098 0.9262597 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 648.8477984237 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: "H:\y3com\exercise (2)\E2endoTS631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007525 0.001193 0.002944 Ang= 0.94 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) = -500.490575729 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 -0.000110655 -0.000077761 -0.000005476 2 6 0.000054830 -0.000018378 0.000091270 3 6 -0.000099246 0.000120519 0.000133123 4 6 0.000015767 0.000013926 -0.000228033 5 1 0.000005699 -0.000006975 0.000003175 6 1 0.000007364 0.000003487 0.000014535 7 6 0.000059133 0.000047216 0.000000336 8 1 -0.000036772 0.000018878 -0.000013957 9 1 0.000004825 0.000008654 -0.000057351 10 6 -0.000018347 -0.000068796 0.000005044 11 1 0.000031498 -0.000011914 -0.000016422 12 1 0.000007366 -0.000006893 0.000016265 13 1 -0.000033802 0.000000354 0.000049923 14 1 -0.000020777 0.000010123 0.000026102 15 6 -0.001119030 0.000326959 0.000335548 16 1 0.000017476 0.000011634 0.000021572 17 6 -0.000426772 -0.000303111 0.000185858 18 1 0.000085468 -0.000002348 0.000058100 19 8 0.001267002 -0.000070616 0.000156109 20 8 0.000461262 -0.000366735 0.000120420 21 6 0.000185785 0.000372243 -0.001007333 22 1 -0.000482526 0.000096883 0.000219848 23 1 0.000144453 -0.000097347 -0.000108656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267002 RMS 0.000281209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000981414 RMS 0.000135308 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 --- -0.03892 0.00026 0.00186 0.00352 0.00447 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02302 Eigenvalues --- 0.02375 0.02529 0.02833 0.03217 0.03494 Eigenvalues --- 0.03607 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07200 0.07206 0.07503 Eigenvalues --- 0.07549 0.07939 0.08524 0.09193 0.09447 Eigenvalues --- 0.09532 0.10089 0.10657 0.10963 0.11803 Eigenvalues --- 0.11867 0.12635 0.14564 0.18602 0.18982 Eigenvalues --- 0.23143 0.25513 0.25790 0.25891 0.28657 Eigenvalues --- 0.29200 0.29885 0.30411 0.31511 0.31910 Eigenvalues --- 0.31974 0.32739 0.33960 0.35267 0.35273 Eigenvalues --- 0.35972 0.36063 0.37269 0.38793 0.39084 Eigenvalues --- 0.41526 0.41597 0.43837 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56374 0.55997 -0.17480 0.17422 0.15686 D72 R18 D1 D29 D13 1 -0.15560 -0.12393 0.11803 -0.11726 -0.11249 RFO step: Lambda0=5.153265032D-07 Lambda=-2.15587878D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00872258 RMS(Int)= 0.00005130 Iteration 2 RMS(Cart)= 0.00006203 RMS(Int)= 0.00001606 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61300 -0.00002 0.00000 -0.00058 -0.00058 2.61242 R2 2.66781 -0.00011 0.00000 -0.00060 -0.00058 2.66722 R3 2.05431 0.00000 0.00000 0.00003 0.00003 2.05434 R4 2.86212 0.00001 0.00000 -0.00041 -0.00041 2.86171 R5 2.05769 0.00001 0.00000 0.00005 0.00005 2.05775 R6 4.34682 -0.00001 0.00000 0.01353 0.01353 4.36035 R7 2.61312 -0.00020 0.00000 0.00062 0.00062 2.61374 R8 2.86212 0.00000 0.00000 0.00071 0.00071 2.86283 R9 2.05775 0.00000 0.00000 0.00004 0.00004 2.05780 R10 4.35781 -0.00004 0.00000 -0.01999 -0.01999 4.33782 R11 2.05431 0.00001 0.00000 -0.00004 -0.00004 2.05427 R12 2.07533 0.00002 0.00000 0.00033 0.00033 2.07566 R13 2.07634 -0.00001 0.00000 0.00004 0.00004 2.07639 R14 2.94322 0.00001 0.00000 0.00032 0.00032 2.94354 R15 2.07560 0.00001 0.00000 -0.00017 -0.00017 2.07543 R16 2.07624 0.00001 0.00000 -0.00005 -0.00005 2.07620 R17 2.04336 -0.00002 0.00000 0.00044 0.00044 2.04379 R18 2.61453 -0.00032 0.00000 -0.00036 -0.00037 2.61415 R19 2.63406 -0.00098 0.00000 -0.00087 -0.00087 2.63319 R20 2.04359 -0.00002 0.00000 -0.00034 -0.00034 2.04324 R21 2.63327 -0.00061 0.00000 -0.00334 -0.00335 2.62992 R22 2.68403 0.00011 0.00000 0.00021 0.00022 2.68425 R23 2.68585 -0.00035 0.00000 -0.00095 -0.00095 2.68490 R24 2.08627 0.00026 0.00000 0.00095 0.00095 2.08722 R25 2.06708 -0.00014 0.00000 -0.00048 -0.00048 2.06660 A1 2.06875 -0.00003 0.00000 0.00096 0.00095 2.06970 A2 2.09694 0.00003 0.00000 -0.00058 -0.00058 2.09636 A3 2.09010 0.00001 0.00000 -0.00002 -0.00001 2.09009 A4 2.10424 0.00005 0.00000 0.00357 0.00352 2.10776 A5 2.07739 -0.00002 0.00000 -0.00004 -0.00004 2.07735 A6 1.70072 -0.00008 0.00000 -0.00447 -0.00445 1.69627 A7 2.02380 -0.00002 0.00000 0.00021 0.00022 2.02402 A8 1.64606 0.00003 0.00000 -0.00528 -0.00528 1.64078 A9 1.73487 0.00002 0.00000 0.00090 0.00090 1.73577 A10 2.10747 0.00004 0.00000 -0.00333 -0.00339 2.10409 A11 2.07762 -0.00002 0.00000 -0.00088 -0.00089 2.07673 A12 1.69772 -0.00005 0.00000 0.00404 0.00406 1.70178 A13 2.02319 -0.00002 0.00000 0.00016 0.00016 2.02336 A14 1.63985 0.00005 0.00000 0.00682 0.00682 1.64668 A15 1.73728 0.00000 0.00000 -0.00106 -0.00106 1.73622 A16 2.06933 0.00004 0.00000 -0.00119 -0.00120 2.06812 A17 2.09027 -0.00002 0.00000 0.00022 0.00022 2.09050 A18 2.09626 -0.00001 0.00000 0.00088 0.00088 2.09714 A19 1.92369 0.00001 0.00000 -0.00113 -0.00111 1.92258 A20 1.88456 0.00003 0.00000 0.00218 0.00220 1.88677 A21 1.96957 -0.00007 0.00000 -0.00044 -0.00052 1.96904 A22 1.83870 -0.00002 0.00000 -0.00095 -0.00097 1.83774 A23 1.93649 0.00003 0.00000 0.00044 0.00046 1.93694 A24 1.90536 0.00002 0.00000 -0.00005 -0.00003 1.90533 A25 1.96930 -0.00002 0.00000 0.00002 -0.00006 1.96924 A26 1.92214 0.00000 0.00000 0.00089 0.00092 1.92306 A27 1.88667 0.00001 0.00000 -0.00156 -0.00153 1.88514 A28 1.93683 0.00001 0.00000 -0.00036 -0.00034 1.93650 A29 1.90562 0.00001 0.00000 0.00010 0.00013 1.90575 A30 1.83784 -0.00001 0.00000 0.00091 0.00090 1.83874 A31 1.54341 0.00003 0.00000 0.00624 0.00626 1.54967 A32 1.86736 -0.00001 0.00000 0.00388 0.00386 1.87122 A33 1.79067 -0.00027 0.00000 -0.00394 -0.00393 1.78674 A34 2.22193 -0.00002 0.00000 -0.00349 -0.00352 2.21842 A35 2.03100 -0.00007 0.00000 -0.00006 -0.00006 2.03093 A36 1.90133 0.00020 0.00000 -0.00023 -0.00023 1.90110 A37 1.86903 0.00005 0.00000 -0.00357 -0.00359 1.86543 A38 1.54749 -0.00001 0.00000 -0.00651 -0.00649 1.54100 A39 1.78563 -0.00017 0.00000 0.00009 0.00011 1.78574 A40 2.22017 0.00002 0.00000 0.00308 0.00305 2.22322 A41 1.90235 0.00004 0.00000 0.00023 0.00022 1.90256 A42 2.03090 0.00000 0.00000 0.00242 0.00241 2.03331 A43 1.84974 -0.00019 0.00000 -0.00170 -0.00172 1.84802 A44 1.84896 -0.00012 0.00000 -0.00129 -0.00132 1.84764 A45 1.87374 -0.00003 0.00000 -0.00070 -0.00072 1.87302 A46 1.91441 0.00038 0.00000 0.00371 0.00371 1.91812 A47 1.91500 -0.00027 0.00000 -0.00225 -0.00225 1.91275 A48 1.91553 0.00023 0.00000 0.00264 0.00264 1.91818 A49 1.91300 -0.00013 0.00000 -0.00164 -0.00164 1.91136 A50 1.93127 -0.00018 0.00000 -0.00172 -0.00172 1.92955 D1 -0.58303 0.00001 0.00000 0.00599 0.00601 -0.57703 D2 2.98850 -0.00002 0.00000 -0.00389 -0.00388 2.98462 D3 1.15376 0.00001 0.00000 -0.00221 -0.00222 1.15154 D4 2.80840 0.00000 0.00000 0.00437 0.00438 2.81278 D5 0.09675 -0.00002 0.00000 -0.00551 -0.00550 0.09125 D6 -1.73799 0.00000 0.00000 -0.00383 -0.00384 -1.74183 D7 -0.00135 -0.00001 0.00000 -0.00062 -0.00062 -0.00197 D8 -2.89428 -0.00002 0.00000 -0.00031 -0.00031 -2.89459 D9 2.89140 0.00000 0.00000 0.00091 0.00091 2.89232 D10 -0.00153 -0.00001 0.00000 0.00122 0.00122 -0.00030 D11 2.73642 -0.00004 0.00000 -0.01986 -0.01987 2.71655 D12 -1.54683 -0.00004 0.00000 -0.02038 -0.02038 -1.56721 D13 0.56069 -0.00003 0.00000 -0.01923 -0.01924 0.54145 D14 -0.82253 -0.00001 0.00000 -0.01036 -0.01037 -0.83290 D15 1.17741 -0.00001 0.00000 -0.01089 -0.01088 1.16653 D16 -2.99826 0.00000 0.00000 -0.00974 -0.00973 -3.00799 D17 0.96893 0.00003 0.00000 -0.01203 -0.01203 0.95690 D18 2.96887 0.00003 0.00000 -0.01255 -0.01254 2.95633 D19 -1.20680 0.00004 0.00000 -0.01141 -0.01140 -1.21819 D20 -0.99274 0.00000 0.00000 -0.00697 -0.00696 -0.99970 D21 3.04372 -0.00003 0.00000 -0.00704 -0.00705 3.03667 D22 1.00669 -0.00001 0.00000 -0.00803 -0.00803 0.99865 D23 1.12975 0.00005 0.00000 -0.00513 -0.00513 1.12462 D24 -1.11698 0.00002 0.00000 -0.00520 -0.00522 -1.12219 D25 3.12918 0.00003 0.00000 -0.00618 -0.00620 3.12298 D26 -3.10761 0.00003 0.00000 -0.00594 -0.00593 -3.11354 D27 0.92886 0.00000 0.00000 -0.00602 -0.00602 0.92283 D28 -1.10818 0.00002 0.00000 -0.00700 -0.00701 -1.11518 D29 0.57796 0.00000 0.00000 0.00760 0.00758 0.58554 D30 -2.81317 0.00001 0.00000 0.00719 0.00717 -2.80600 D31 -2.98616 0.00001 0.00000 -0.00322 -0.00322 -2.98938 D32 -0.09410 0.00001 0.00000 -0.00363 -0.00363 -0.09774 D33 -1.15034 -0.00003 0.00000 -0.00226 -0.00225 -1.15260 D34 1.74171 -0.00003 0.00000 -0.00267 -0.00266 1.73905 D35 -0.53948 0.00000 0.00000 -0.02064 -0.02063 -0.56011 D36 -2.71428 0.00000 0.00000 -0.02087 -0.02085 -2.73514 D37 1.56965 0.00001 0.00000 -0.02156 -0.02156 1.54808 D38 3.01212 0.00000 0.00000 -0.00993 -0.00994 3.00219 D39 0.83732 0.00000 0.00000 -0.01016 -0.01015 0.82716 D40 -1.16194 0.00001 0.00000 -0.01086 -0.01086 -1.17280 D41 1.22125 -0.00002 0.00000 -0.01227 -0.01228 1.20897 D42 -0.95356 -0.00001 0.00000 -0.01250 -0.01250 -0.96606 D43 -2.95281 -0.00001 0.00000 -0.01319 -0.01321 -2.96602 D44 -3.03694 0.00002 0.00000 -0.00719 -0.00718 -3.04412 D45 0.99952 0.00004 0.00000 -0.00659 -0.00660 0.99292 D46 -1.00035 -0.00006 0.00000 -0.00610 -0.00610 -1.00645 D47 1.12216 -0.00002 0.00000 -0.00576 -0.00573 1.11643 D48 -1.12457 -0.00001 0.00000 -0.00515 -0.00516 -1.12972 D49 -3.12443 -0.00011 0.00000 -0.00467 -0.00466 -3.12909 D50 -0.92205 -0.00001 0.00000 -0.00727 -0.00726 -0.92932 D51 3.11440 0.00000 0.00000 -0.00667 -0.00668 3.10772 D52 1.11454 -0.00010 0.00000 -0.00619 -0.00618 1.10835 D53 -0.01357 0.00001 0.00000 0.02468 0.02468 0.01111 D54 2.15318 0.00001 0.00000 0.02560 0.02559 2.17877 D55 -2.11185 0.00000 0.00000 0.02656 0.02656 -2.08529 D56 -2.18230 0.00003 0.00000 0.02617 0.02618 -2.15612 D57 -0.01555 0.00003 0.00000 0.02709 0.02709 0.01154 D58 2.00260 0.00002 0.00000 0.02805 0.02807 2.03067 D59 2.08204 0.00002 0.00000 0.02711 0.02710 2.10915 D60 -2.03439 0.00002 0.00000 0.02803 0.02801 -2.00638 D61 -0.01624 0.00002 0.00000 0.02899 0.02899 0.01275 D62 -0.00412 -0.00001 0.00000 0.00805 0.00805 0.00393 D63 1.77087 0.00002 0.00000 -0.00223 -0.00224 1.76862 D64 -1.92364 0.00014 0.00000 0.00954 0.00954 -1.91410 D65 -1.77305 -0.00002 0.00000 -0.00195 -0.00193 -1.77498 D66 0.00193 0.00001 0.00000 -0.01222 -0.01222 -0.01029 D67 2.59061 0.00013 0.00000 -0.00045 -0.00043 2.59018 D68 1.91995 -0.00023 0.00000 0.00526 0.00527 1.92522 D69 -2.58826 -0.00020 0.00000 -0.00501 -0.00502 -2.59328 D70 0.00043 -0.00008 0.00000 0.00676 0.00676 0.00719 D71 2.15149 0.00016 0.00000 0.00364 0.00363 2.15512 D72 -2.48135 0.00003 0.00000 0.00875 0.00876 -2.47259 D73 0.17651 0.00022 0.00000 0.00121 0.00121 0.17773 D74 -2.15191 -0.00011 0.00000 -0.00810 -0.00808 -2.15999 D75 -0.17703 -0.00013 0.00000 -0.01198 -0.01198 -0.18901 D76 2.47887 -0.00002 0.00000 -0.00131 -0.00132 2.47756 D77 -0.28452 -0.00029 0.00000 -0.00860 -0.00860 -0.29311 D78 1.79596 0.00019 0.00000 -0.00377 -0.00377 1.79219 D79 -2.36228 0.00004 0.00000 -0.00497 -0.00497 -2.36725 D80 0.28468 0.00024 0.00000 0.01272 0.01273 0.29740 D81 -1.79508 -0.00033 0.00000 0.00721 0.00721 -1.78787 D82 2.36372 -0.00018 0.00000 0.00871 0.00871 2.37243 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.043801 0.001800 NO RMS Displacement 0.008723 0.001200 NO Predicted change in Energy=-1.067271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786805 0.706137 1.529887 2 6 0 1.111882 1.367572 0.360290 3 6 0 1.103203 -1.365154 0.356200 4 6 0 0.783287 -0.705290 1.528929 5 1 0 0.321660 1.246238 2.350702 6 1 0 0.315828 -1.244544 2.348935 7 6 0 2.114875 0.778749 -0.609531 8 1 0 1.937830 1.169327 -1.620754 9 1 0 3.113722 1.141069 -0.329642 10 6 0 2.116221 -0.778899 -0.605651 11 1 0 1.951515 -1.174308 -1.616948 12 1 0 3.111792 -1.138471 -0.311317 13 1 0 0.965104 -2.443998 0.303157 14 1 0 0.974810 2.446552 0.307938 15 6 0 -0.714383 -0.690533 -0.872812 16 1 0 -0.386537 -1.341159 -1.672128 17 6 0 -0.718860 0.692810 -0.871440 18 1 0 -0.388357 1.351104 -1.662953 19 8 0 -1.781892 -1.146684 -0.102115 20 8 0 -1.781875 1.141895 -0.093537 21 6 0 -2.578844 -0.003618 0.173436 22 1 0 -3.470790 -0.001260 -0.478001 23 1 0 -2.872711 -0.006732 1.226806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382435 0.000000 3 C 2.401645 2.732743 0.000000 4 C 1.411433 2.402176 1.383134 0.000000 5 H 1.087109 2.144973 3.377605 2.167227 0.000000 6 H 2.167445 3.378100 2.146043 1.087071 2.490789 7 C 2.519157 1.514352 2.559773 2.923783 3.492441 8 H 3.386139 2.155464 3.320925 3.842871 4.288401 9 H 3.010242 2.129478 3.285380 3.506317 3.871810 10 C 2.921165 2.559116 1.514945 2.517650 4.007699 11 H 3.846452 3.328004 2.156240 3.388403 4.925213 12 H 3.492589 3.275813 2.128707 2.999348 4.534096 13 H 3.385263 3.814822 1.088939 2.135106 4.268993 14 H 2.134842 1.088912 3.814174 3.385501 2.457691 15 C 3.158673 3.015224 2.295475 2.830476 3.900707 16 H 3.977568 3.703134 2.516747 3.466927 4.835218 17 C 2.834356 2.307397 3.010355 3.157990 3.430913 18 H 3.462832 2.518829 3.698620 3.973615 4.077321 19 O 3.562945 3.861247 2.929430 3.071690 4.020861 20 O 3.069772 2.937808 3.848537 3.553104 3.226461 21 C 3.697472 3.941641 3.929969 3.692375 3.836086 22 H 4.760161 4.855647 4.845360 4.756111 4.892902 23 H 3.740601 4.303085 4.290823 3.734379 3.610691 6 7 8 9 10 6 H 0.000000 7 C 4.010337 0.000000 8 H 4.920985 1.098394 0.000000 9 H 4.549081 1.098776 1.746566 0.000000 10 C 3.491106 1.557653 2.204051 2.181162 0.000000 11 H 4.290529 2.203635 2.343678 2.892897 1.098270 12 H 3.860779 2.181400 2.901507 2.279615 1.098675 13 H 2.458751 3.541337 4.207582 4.227257 2.218909 14 H 4.268972 2.218798 2.505706 2.585680 3.541327 15 C 3.427524 3.198876 3.324564 4.278340 2.844556 16 H 4.083087 3.446765 3.421675 4.496169 2.778003 17 C 3.898042 2.847111 2.801168 3.896559 3.205348 18 H 4.829959 2.775511 2.333660 3.753184 3.453651 19 O 3.227639 4.376021 4.637510 5.408570 3.947670 20 O 4.007632 3.947504 4.021113 4.901288 4.375713 21 C 3.827769 4.822462 4.999526 5.828268 4.821999 22 H 4.886286 5.641398 5.650604 6.684514 5.642313 23 H 3.599741 5.372628 5.712532 6.291054 5.370622 11 12 13 14 15 11 H 0.000000 12 H 1.747054 0.000000 13 H 2.504381 2.586552 0.000000 14 H 4.215421 4.219308 4.890562 0.000000 15 C 2.809767 3.893012 2.697818 3.753511 0.000000 16 H 2.344647 3.759148 2.635325 4.485609 1.081529 17 C 3.342577 4.282666 3.748997 2.708332 1.383351 18 H 3.443083 4.502882 4.483329 2.634889 2.213345 19 O 4.029121 4.898161 3.064842 4.547406 1.393422 20 O 4.650138 5.403284 4.534521 3.076139 2.259336 21 C 5.010005 5.822905 4.304863 4.318552 2.245596 22 H 5.663447 6.682172 5.123898 5.135450 2.868580 23 H 5.720431 6.281794 4.639204 4.654713 3.087776 16 17 18 19 20 16 H 0.000000 17 C 2.211012 0.000000 18 H 2.692279 1.081238 0.000000 19 O 2.109450 2.259565 3.258389 0.000000 20 O 3.256452 1.391694 2.109201 2.288595 0.000000 21 C 3.162489 2.244174 3.163199 1.420444 1.420787 22 H 3.568457 2.865247 3.568528 2.075009 2.075343 23 H 4.045439 3.087243 4.045546 2.062864 2.062177 21 22 23 21 C 0.000000 22 H 1.104510 0.000000 23 H 1.093597 1.806681 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 0.817961 0.711765 1.464167 2 6 0 1.109856 1.367277 0.282547 3 6 0 1.096383 -1.365418 0.291271 4 6 0 0.812000 -0.699643 1.469799 5 1 0 0.377924 1.256448 2.295729 6 1 0 0.367778 -1.234301 2.305581 7 6 0 2.083074 0.772204 -0.713443 8 1 0 1.877225 1.158510 -1.720847 9 1 0 3.090291 1.133948 -0.464519 10 6 0 2.081865 -0.785410 -0.702446 11 1 0 1.887004 -1.185105 -1.706672 12 1 0 3.084995 -1.145478 -0.435671 13 1 0 0.954946 -2.444235 0.247243 14 1 0 0.973160 2.446260 0.229263 15 6 0 -0.755181 -0.693035 -0.887210 16 1 0 -0.451944 -1.347890 -1.692763 17 6 0 -0.757248 0.690306 -0.892065 18 1 0 -0.448887 1.344385 -1.695911 19 8 0 -1.800494 -1.143708 -0.083570 20 8 0 -1.796308 1.144882 -0.085513 21 6 0 -2.587096 0.002066 0.209888 22 1 0 -3.497690 0.003110 -0.415220 23 1 0 -2.850064 0.004281 1.271396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528929 0.9986351 0.9271418 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 649.0833176636 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: "H:\y3com\exercise (2)\E2endoTS631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002514 0.000169 0.001072 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) = -500.490582856 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 0.000061555 -0.000019532 0.000109175 2 6 -0.000159471 0.000083960 -0.000107841 3 6 0.000148504 0.000060041 0.000129398 4 6 -0.000060345 -0.000052274 -0.000106964 5 1 0.000012363 0.000004583 0.000001647 6 1 -0.000044744 0.000009331 -0.000022327 7 6 0.000109618 -0.000028784 -0.000010862 8 1 0.000001934 -0.000009437 0.000014137 9 1 -0.000020270 0.000010205 0.000007067 10 6 -0.000136191 -0.000037813 -0.000005665 11 1 -0.000008675 -0.000000881 -0.000009491 12 1 0.000009278 -0.000000643 -0.000009867 13 1 -0.000044819 0.000008706 -0.000022510 14 1 0.000065530 0.000012613 0.000044492 15 6 -0.000283656 -0.000034512 -0.000339876 16 1 0.000057142 -0.000016300 0.000046018 17 6 0.000457123 -0.000046049 0.000075452 18 1 -0.000037528 -0.000035735 -0.000068805 19 8 0.000231362 0.000083546 0.000124861 20 8 -0.000318508 0.000035000 0.000069640 21 6 -0.000063969 -0.000008700 0.000091715 22 1 0.000043689 0.000015124 -0.000030481 23 1 -0.000019921 -0.000032450 0.000021089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457123 RMS 0.000107310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309027 RMS 0.000040087 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 0.00030 0.00238 0.00361 0.00456 Eigenvalues --- 0.01344 0.01443 0.01500 0.01601 0.02302 Eigenvalues --- 0.02376 0.02529 0.02834 0.03216 0.03511 Eigenvalues --- 0.03609 0.04080 0.04362 0.04648 0.05189 Eigenvalues --- 0.05189 0.05474 0.07201 0.07205 0.07503 Eigenvalues --- 0.07548 0.07943 0.08524 0.09194 0.09446 Eigenvalues --- 0.09540 0.10106 0.10658 0.10963 0.11803 Eigenvalues --- 0.11868 0.12636 0.14565 0.18600 0.18981 Eigenvalues --- 0.23131 0.25513 0.25785 0.25893 0.28658 Eigenvalues --- 0.29188 0.29885 0.30411 0.31511 0.31910 Eigenvalues --- 0.31971 0.32742 0.33963 0.35267 0.35273 Eigenvalues --- 0.35972 0.36064 0.37274 0.38794 0.39086 Eigenvalues --- 0.41528 0.41595 0.43837 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56421 0.55938 -0.17529 0.17390 0.15663 D72 R18 D1 D29 D13 1 -0.15559 -0.12387 0.11849 -0.11678 -0.11263 RFO step: Lambda0=1.777454919D-10 Lambda=-7.86932830D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258638 RMS(Int)= 0.00001030 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000701 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61242 0.00006 0.00000 0.00110 0.00109 2.61352 R2 2.66722 0.00001 0.00000 0.00006 0.00006 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 2.05775 0.00000 0.00000 0.00009 0.00009 2.05784 R6 4.36035 0.00000 0.00000 -0.01588 -0.01588 4.34446 R7 2.61374 -0.00007 0.00000 -0.00113 -0.00113 2.61262 R8 2.86283 -0.00006 0.00000 -0.00077 -0.00076 2.86207 R9 2.05780 0.00000 0.00000 -0.00010 -0.00010 2.05769 R10 4.33782 -0.00005 0.00000 0.01560 0.01560 4.35342 R11 2.05427 0.00000 0.00000 0.00008 0.00008 2.05434 R12 2.07566 -0.00002 0.00000 0.00001 0.00001 2.07567 R13 2.07639 -0.00001 0.00000 -0.00020 -0.00020 2.07618 R14 2.94354 0.00002 0.00000 -0.00002 -0.00002 2.94352 R15 2.07543 0.00001 0.00000 -0.00005 -0.00005 2.07538 R16 2.07620 0.00001 0.00000 0.00020 0.00020 2.07639 R17 2.04379 -0.00001 0.00000 -0.00039 -0.00039 2.04341 R18 2.61415 -0.00003 0.00000 0.00003 0.00004 2.61419 R19 2.63319 -0.00007 0.00000 -0.00167 -0.00167 2.63152 R20 2.04324 0.00002 0.00000 0.00040 0.00040 2.04364 R21 2.62992 0.00031 0.00000 0.00287 0.00287 2.63279 R22 2.68425 0.00002 0.00000 0.00070 0.00070 2.68495 R23 2.68490 0.00000 0.00000 -0.00076 -0.00077 2.68413 R24 2.08722 -0.00002 0.00000 -0.00011 -0.00011 2.08711 R25 2.06660 0.00002 0.00000 0.00007 0.00007 2.06667 A1 2.06970 -0.00002 0.00000 -0.00086 -0.00086 2.06884 A2 2.09636 0.00000 0.00000 0.00002 0.00002 2.09638 A3 2.09009 0.00002 0.00000 0.00022 0.00021 2.09030 A4 2.10776 -0.00002 0.00000 -0.00063 -0.00064 2.10712 A5 2.07735 0.00000 0.00000 -0.00078 -0.00079 2.07656 A6 1.69627 -0.00002 0.00000 0.00290 0.00290 1.69917 A7 2.02402 0.00002 0.00000 -0.00103 -0.00103 2.02299 A8 1.64078 -0.00001 0.00000 0.00154 0.00154 1.64232 A9 1.73577 0.00005 0.00000 0.00153 0.00153 1.73730 A10 2.10409 0.00003 0.00000 0.00079 0.00078 2.10487 A11 2.07673 -0.00001 0.00000 0.00077 0.00076 2.07749 A12 1.70178 -0.00001 0.00000 -0.00335 -0.00335 1.69842 A13 2.02336 0.00000 0.00000 0.00103 0.00103 2.02439 A14 1.64668 -0.00001 0.00000 -0.00152 -0.00153 1.64515 A15 1.73622 -0.00003 0.00000 -0.00124 -0.00124 1.73498 A16 2.06812 0.00003 0.00000 0.00089 0.00089 2.06901 A17 2.09050 -0.00002 0.00000 -0.00030 -0.00030 2.09020 A18 2.09714 -0.00001 0.00000 -0.00017 -0.00018 2.09697 A19 1.92258 0.00000 0.00000 -0.00055 -0.00055 1.92204 A20 1.88677 0.00000 0.00000 0.00018 0.00018 1.88695 A21 1.96904 -0.00002 0.00000 -0.00014 -0.00014 1.96890 A22 1.83774 0.00000 0.00000 0.00025 0.00025 1.83798 A23 1.93694 0.00000 0.00000 -0.00020 -0.00020 1.93674 A24 1.90533 0.00002 0.00000 0.00051 0.00051 1.90584 A25 1.96924 0.00002 0.00000 0.00019 0.00019 1.96943 A26 1.92306 0.00000 0.00000 0.00050 0.00050 1.92356 A27 1.88514 -0.00001 0.00000 -0.00021 -0.00021 1.88492 A28 1.93650 0.00000 0.00000 0.00013 0.00013 1.93663 A29 1.90575 -0.00001 0.00000 -0.00044 -0.00044 1.90532 A30 1.83874 0.00000 0.00000 -0.00023 -0.00023 1.83851 A31 1.54967 -0.00001 0.00000 -0.00449 -0.00447 1.54520 A32 1.87122 0.00000 0.00000 -0.00411 -0.00411 1.86710 A33 1.78674 -0.00009 0.00000 -0.00323 -0.00323 1.78352 A34 2.21842 0.00003 0.00000 0.00346 0.00342 2.22184 A35 2.03093 0.00001 0.00000 0.00164 0.00160 2.03254 A36 1.90110 0.00001 0.00000 0.00140 0.00139 1.90249 A37 1.86543 0.00002 0.00000 0.00415 0.00415 1.86958 A38 1.54100 0.00004 0.00000 0.00523 0.00525 1.54625 A39 1.78574 0.00002 0.00000 0.00214 0.00214 1.78788 A40 2.22322 -0.00004 0.00000 -0.00314 -0.00318 2.22004 A41 1.90256 -0.00005 0.00000 -0.00160 -0.00161 1.90095 A42 2.03331 0.00005 0.00000 -0.00146 -0.00149 2.03182 A43 1.84802 0.00009 0.00000 -0.00032 -0.00032 1.84770 A44 1.84764 -0.00002 0.00000 0.00066 0.00066 1.84830 A45 1.87302 -0.00004 0.00000 -0.00006 -0.00007 1.87295 A46 1.91812 -0.00002 0.00000 -0.00045 -0.00045 1.91767 A47 1.91275 0.00002 0.00000 -0.00078 -0.00077 1.91198 A48 1.91818 -0.00001 0.00000 -0.00045 -0.00045 1.91772 A49 1.91136 0.00003 0.00000 0.00133 0.00133 1.91269 A50 1.92955 0.00002 0.00000 0.00040 0.00040 1.92995 D1 -0.57703 -0.00001 0.00000 -0.00418 -0.00418 -0.58121 D2 2.98462 0.00000 0.00000 0.00265 0.00265 2.98727 D3 1.15154 -0.00004 0.00000 -0.00070 -0.00070 1.15084 D4 2.81278 0.00001 0.00000 -0.00139 -0.00139 2.81140 D5 0.09125 0.00002 0.00000 0.00544 0.00544 0.09669 D6 -1.74183 -0.00002 0.00000 0.00210 0.00209 -1.73974 D7 -0.00197 0.00004 0.00000 0.00650 0.00650 0.00453 D8 -2.89459 0.00003 0.00000 0.00468 0.00468 -2.88992 D9 2.89232 0.00002 0.00000 0.00369 0.00369 2.89601 D10 -0.00030 0.00001 0.00000 0.00187 0.00187 0.00156 D11 2.71655 -0.00001 0.00000 -0.00060 -0.00060 2.71595 D12 -1.56721 -0.00001 0.00000 -0.00049 -0.00049 -1.56770 D13 0.54145 0.00000 0.00000 0.00019 0.00018 0.54164 D14 -0.83290 -0.00003 0.00000 -0.00718 -0.00718 -0.84007 D15 1.16653 -0.00003 0.00000 -0.00707 -0.00707 1.15946 D16 -3.00799 -0.00002 0.00000 -0.00639 -0.00639 -3.01439 D17 0.95690 0.00002 0.00000 -0.00485 -0.00485 0.95206 D18 2.95633 0.00002 0.00000 -0.00474 -0.00474 2.95159 D19 -1.21819 0.00003 0.00000 -0.00407 -0.00407 -1.22226 D20 -0.99970 0.00000 0.00000 -0.00124 -0.00125 -1.00095 D21 3.03667 0.00002 0.00000 -0.00067 -0.00067 3.03600 D22 0.99865 -0.00004 0.00000 -0.00053 -0.00053 0.99813 D23 1.12462 -0.00003 0.00000 -0.00113 -0.00113 1.12349 D24 -1.12219 0.00000 0.00000 -0.00055 -0.00056 -1.12275 D25 3.12298 -0.00006 0.00000 -0.00042 -0.00042 3.12256 D26 -3.11354 0.00000 0.00000 -0.00159 -0.00160 -3.11513 D27 0.92283 0.00002 0.00000 -0.00102 -0.00102 0.92181 D28 -1.11518 -0.00004 0.00000 -0.00088 -0.00088 -1.11606 D29 0.58554 -0.00004 0.00000 -0.00463 -0.00463 0.58091 D30 -2.80600 -0.00003 0.00000 -0.00282 -0.00282 -2.80882 D31 -2.98938 0.00000 0.00000 0.00236 0.00236 -2.98702 D32 -0.09774 0.00001 0.00000 0.00417 0.00417 -0.09356 D33 -1.15260 -0.00003 0.00000 -0.00092 -0.00092 -1.15352 D34 1.73905 -0.00003 0.00000 0.00089 0.00089 1.73994 D35 -0.56011 0.00003 0.00000 0.00060 0.00060 -0.55951 D36 -2.73514 0.00001 0.00000 -0.00010 -0.00010 -2.73524 D37 1.54808 0.00002 0.00000 0.00003 0.00003 1.54811 D38 3.00219 -0.00001 0.00000 -0.00613 -0.00613 2.99606 D39 0.82716 -0.00002 0.00000 -0.00683 -0.00683 0.82033 D40 -1.17280 -0.00002 0.00000 -0.00670 -0.00670 -1.17950 D41 1.20897 0.00002 0.00000 -0.00414 -0.00414 1.20483 D42 -0.96606 0.00001 0.00000 -0.00484 -0.00484 -0.97090 D43 -2.96602 0.00001 0.00000 -0.00471 -0.00471 -2.97073 D44 -3.04412 0.00002 0.00000 0.00000 0.00001 -3.04411 D45 0.99292 0.00000 0.00000 -0.00108 -0.00108 0.99184 D46 -1.00645 0.00002 0.00000 0.00035 0.00035 -1.00610 D47 1.11643 0.00000 0.00000 0.00007 0.00008 1.11651 D48 -1.12972 -0.00003 0.00000 -0.00101 -0.00101 -1.13073 D49 -3.12909 0.00000 0.00000 0.00042 0.00042 -3.12867 D50 -0.92932 0.00000 0.00000 -0.00043 -0.00043 -0.92974 D51 3.10772 -0.00002 0.00000 -0.00152 -0.00151 3.10621 D52 1.10835 0.00001 0.00000 -0.00008 -0.00009 1.10827 D53 0.01111 -0.00002 0.00000 0.00130 0.00130 0.01240 D54 2.17877 -0.00001 0.00000 0.00220 0.00220 2.18097 D55 -2.08529 -0.00001 0.00000 0.00174 0.00174 -2.08355 D56 -2.15612 -0.00001 0.00000 0.00228 0.00228 -2.15384 D57 0.01154 0.00000 0.00000 0.00318 0.00318 0.01472 D58 2.03067 0.00000 0.00000 0.00272 0.00272 2.03339 D59 2.10915 -0.00002 0.00000 0.00179 0.00179 2.11094 D60 -2.00638 -0.00001 0.00000 0.00269 0.00269 -2.00368 D61 0.01275 -0.00001 0.00000 0.00223 0.00223 0.01498 D62 0.00393 0.00002 0.00000 0.00139 0.00139 0.00532 D63 1.76862 0.00007 0.00000 0.01044 0.01042 1.77904 D64 -1.91410 0.00000 0.00000 -0.00233 -0.00233 -1.91642 D65 -1.77498 0.00002 0.00000 0.00921 0.00922 -1.76576 D66 -0.01029 0.00007 0.00000 0.01826 0.01826 0.00797 D67 2.59018 0.00001 0.00000 0.00549 0.00551 2.59569 D68 1.92522 -0.00009 0.00000 -0.00366 -0.00366 1.92156 D69 -2.59328 -0.00004 0.00000 0.00539 0.00537 -2.58790 D70 0.00719 -0.00010 0.00000 -0.00737 -0.00737 -0.00018 D71 2.15512 0.00004 0.00000 0.00010 0.00010 2.15522 D72 -2.47259 -0.00002 0.00000 -0.00628 -0.00628 -2.47886 D73 0.17773 0.00008 0.00000 0.00569 0.00570 0.18342 D74 -2.15999 0.00007 0.00000 0.00074 0.00074 -2.15925 D75 -0.18901 0.00008 0.00000 0.00579 0.00579 -0.18322 D76 2.47756 0.00000 0.00000 -0.00599 -0.00600 2.47156 D77 -0.29311 -0.00003 0.00000 -0.00209 -0.00208 -0.29520 D78 1.79219 -0.00008 0.00000 -0.00292 -0.00292 1.78927 D79 -2.36725 -0.00006 0.00000 -0.00321 -0.00321 -2.37046 D80 0.29740 -0.00005 0.00000 -0.00222 -0.00222 0.29518 D81 -1.78787 0.00000 0.00000 -0.00139 -0.00139 -1.78926 D82 2.37243 -0.00003 0.00000 -0.00245 -0.00245 2.36998 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009379 0.001800 NO RMS Displacement 0.002586 0.001200 NO Predicted change in Energy=-3.942951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786416 0.704903 1.529735 2 6 0 1.108549 1.365750 0.358309 3 6 0 1.106459 -1.367053 0.357904 4 6 0 0.782671 -0.706555 1.528508 5 1 0 0.321469 1.245099 2.350534 6 1 0 0.313528 -1.245622 2.347728 7 6 0 2.112934 0.777622 -0.611067 8 1 0 1.933388 1.165443 -1.622913 9 1 0 3.110815 1.143634 -0.332967 10 6 0 2.118375 -0.779998 -0.603983 11 1 0 1.956478 -1.178041 -1.614670 12 1 0 3.114758 -1.135922 -0.307577 13 1 0 0.966309 -2.445513 0.303555 14 1 0 0.973807 2.445140 0.307311 15 6 0 -0.716574 -0.687788 -0.875923 16 1 0 -0.385016 -1.339222 -1.672770 17 6 0 -0.716227 0.695567 -0.869049 18 1 0 -0.390193 1.353269 -1.663188 19 8 0 -1.781224 -1.144837 -0.103400 20 8 0 -1.781872 1.143640 -0.091439 21 6 0 -2.578365 -0.001976 0.174346 22 1 0 -3.470078 0.001215 -0.477305 23 1 0 -2.872120 -0.007954 1.227774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383014 0.000000 3 C 2.401794 2.732804 0.000000 4 C 1.411464 2.402085 1.382537 0.000000 5 H 1.087060 2.145463 3.377888 2.167347 0.000000 6 H 2.167321 3.377737 2.145433 1.087111 2.490735 7 C 2.519518 1.514719 2.559595 2.924066 3.492702 8 H 3.386271 2.155394 3.319787 3.841872 4.288696 9 H 3.010810 2.129852 3.286076 3.508353 3.871941 10 C 2.920924 2.559294 1.514541 2.517342 4.007376 11 H 3.847312 3.329040 2.156225 3.388169 4.926227 12 H 3.490777 3.275155 2.128275 2.999032 4.531807 13 H 3.385409 3.814309 1.088885 2.134995 4.269258 14 H 2.134915 1.088962 3.814835 3.385415 2.457724 15 C 3.160024 3.011880 2.303731 2.833615 3.901744 16 H 3.975768 3.697687 2.519704 3.465824 4.833716 17 C 2.830581 2.298992 3.013635 3.156093 3.427028 18 H 3.464036 2.516512 3.704717 3.975602 4.077761 19 O 3.561101 3.855776 2.932728 3.070630 4.019317 20 O 3.068681 2.933623 3.853303 3.553074 3.224527 21 C 3.695742 3.936731 3.933835 3.691443 3.834062 22 H 4.758269 4.850158 4.849167 4.755008 4.890782 23 H 3.739550 4.299856 4.293357 3.733093 3.609674 6 7 8 9 10 6 H 0.000000 7 C 4.010716 0.000000 8 H 4.919672 1.098396 0.000000 9 H 4.551866 1.098668 1.746646 0.000000 10 C 3.490970 1.557645 2.203901 2.181455 0.000000 11 H 4.290041 2.203705 2.343613 2.892306 1.098243 12 H 3.861291 2.181148 2.902073 2.279700 1.098780 13 H 2.458557 3.541169 4.205416 4.229189 2.219193 14 H 4.268605 2.218478 2.506827 2.582765 3.541469 15 C 3.429900 3.197450 3.318848 4.277594 2.849454 16 H 4.081804 3.442091 3.413331 4.492268 2.778849 17 C 3.895672 2.842084 2.794558 3.890296 3.206637 18 H 4.830829 2.775603 2.331507 3.751065 3.459140 19 O 3.225860 4.372418 4.630837 5.405723 3.948488 20 O 4.006097 3.946327 4.018587 4.898645 4.378928 21 C 3.825349 4.820055 4.994889 5.825509 4.823948 22 H 4.883758 5.638327 5.644935 6.680876 5.644214 23 H 3.596452 5.371148 5.709307 6.289482 5.371817 11 12 13 14 15 11 H 0.000000 12 H 1.746963 0.000000 13 H 2.503299 2.589274 0.000000 14 H 4.217475 4.217316 4.890660 0.000000 15 C 2.816257 3.899095 2.704230 3.751355 0.000000 16 H 2.347754 3.762114 2.637389 4.482021 1.081324 17 C 3.348091 4.283229 3.751308 2.702045 1.383371 18 H 3.452065 4.507597 4.487641 2.633542 2.211837 19 O 4.031806 4.900246 3.066971 4.543876 1.392539 20 O 4.656791 5.405562 4.537680 3.073544 2.259293 21 C 5.014830 5.824924 4.307237 4.315551 2.244921 22 H 5.668489 6.684456 5.126183 5.131911 2.866254 23 H 5.723981 6.282700 4.639980 4.653610 3.087733 16 17 18 19 20 16 H 0.000000 17 C 2.212698 0.000000 18 H 2.692512 1.081447 0.000000 19 O 2.109527 2.259982 3.257060 0.000000 20 O 3.258285 1.393215 2.109766 2.288508 0.000000 21 C 3.163992 2.245617 3.162486 1.420813 1.420380 22 H 3.569807 2.866929 3.566520 2.074962 2.074624 23 H 4.046124 3.088606 4.046055 2.062664 2.062798 21 22 23 21 C 0.000000 22 H 1.104450 0.000000 23 H 1.093636 1.806912 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 0.815720 0.707653 1.466275 2 6 0 1.103713 1.366522 0.284886 3 6 0 1.102143 -1.366279 0.289251 4 6 0 0.812216 -0.703805 1.467589 5 1 0 0.374600 1.249200 2.299245 6 1 0 0.367066 -1.241523 2.300962 7 6 0 2.079758 0.776864 -0.712116 8 1 0 1.870949 1.162910 -1.719014 9 1 0 3.085193 1.143501 -0.463623 10 6 0 2.085704 -0.780740 -0.702508 11 1 0 1.894725 -1.180554 -1.707403 12 1 0 3.090312 -1.136007 -0.434428 13 1 0 0.960691 -2.444851 0.240837 14 1 0 0.967343 2.445802 0.235945 15 6 0 -0.755940 -0.689411 -0.892506 16 1 0 -0.447439 -1.342173 -1.697485 17 6 0 -0.755664 0.693954 -0.888030 18 1 0 -0.452860 1.350329 -1.692398 19 8 0 -1.797715 -1.145278 -0.088731 20 8 0 -1.798463 1.143216 -0.080700 21 6 0 -2.586713 -0.002053 0.209982 22 1 0 -3.496899 -0.000118 -0.415612 23 1 0 -2.849879 -0.006254 1.271474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529017 0.9988397 0.9273160 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 649.0984812554 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: "H:\y3com\exercise (2)\E2endoTS631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001604 0.000128 -0.000804 Ang= -0.21 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) = -500.490583793 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 0.000007417 0.000033147 -0.000128364 2 6 0.000041998 -0.000017891 0.000119821 3 6 -0.000035918 -0.000018756 -0.000092593 4 6 -0.000032169 0.000029413 0.000101963 5 1 0.000003349 0.000005424 0.000008071 6 1 0.000000033 0.000006834 -0.000006176 7 6 -0.000056611 -0.000002905 -0.000009879 8 1 0.000033902 0.000003976 -0.000001242 9 1 0.000003391 -0.000006385 0.000034999 10 6 0.000058339 -0.000009221 0.000010060 11 1 -0.000037650 0.000003333 -0.000004440 12 1 -0.000002406 -0.000009206 -0.000041926 13 1 0.000041415 -0.000011924 0.000027364 14 1 -0.000041270 -0.000009580 -0.000016645 15 6 0.000173750 0.000020174 0.000090189 16 1 -0.000049213 0.000020866 -0.000036145 17 6 -0.000374853 -0.000030172 -0.000053760 18 1 0.000051376 0.000008418 0.000034212 19 8 -0.000039904 0.000050797 0.000037369 20 8 0.000274432 0.000023462 0.000024827 21 6 0.000016304 -0.000093061 -0.000104453 22 1 -0.000038703 -0.000028350 0.000015042 23 1 0.000002991 0.000031606 -0.000008293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374853 RMS 0.000073295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192181 RMS 0.000025946 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 0.00030 0.00327 0.00386 0.00526 Eigenvalues --- 0.01346 0.01443 0.01498 0.01602 0.02303 Eigenvalues --- 0.02389 0.02529 0.02834 0.03216 0.03543 Eigenvalues --- 0.03626 0.04080 0.04362 0.04650 0.05189 Eigenvalues --- 0.05189 0.05474 0.07200 0.07202 0.07504 Eigenvalues --- 0.07547 0.07947 0.08524 0.09195 0.09475 Eigenvalues --- 0.09546 0.10132 0.10658 0.10970 0.11803 Eigenvalues --- 0.11868 0.12646 0.14569 0.18600 0.18982 Eigenvalues --- 0.23133 0.25514 0.25814 0.25894 0.28658 Eigenvalues --- 0.29241 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31976 0.32748 0.33970 0.35267 0.35273 Eigenvalues --- 0.35974 0.36064 0.37319 0.38794 0.39095 Eigenvalues --- 0.41573 0.41598 0.43837 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56177 0.56160 0.17529 -0.17397 -0.15664 D76 R18 D1 D29 D13 1 0.15579 -0.12385 0.11786 -0.11745 -0.11316 RFO step: Lambda0=9.461472657D-09 Lambda=-5.24284898D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00747215 RMS(Int)= 0.00003338 Iteration 2 RMS(Cart)= 0.00004239 RMS(Int)= 0.00000892 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61352 -0.00010 0.00000 -0.00034 -0.00034 2.61317 R2 2.66728 0.00000 0.00000 0.00000 0.00000 2.66728 R3 2.05425 0.00001 0.00000 0.00005 0.00005 2.05430 R4 2.86240 0.00000 0.00000 -0.00010 -0.00010 2.86230 R5 2.05784 0.00000 0.00000 -0.00008 -0.00008 2.05776 R6 4.34446 0.00001 0.00000 0.00380 0.00380 4.34826 R7 2.61262 0.00008 0.00000 0.00037 0.00037 2.61298 R8 2.86207 0.00001 0.00000 0.00012 0.00013 2.86219 R9 2.05769 0.00001 0.00000 0.00008 0.00008 2.05778 R10 4.35342 -0.00001 0.00000 -0.00300 -0.00300 4.35042 R11 2.05434 -0.00001 0.00000 -0.00003 -0.00003 2.05431 R12 2.07567 0.00000 0.00000 -0.00017 -0.00017 2.07549 R13 2.07618 0.00001 0.00000 0.00010 0.00010 2.07628 R14 2.94352 0.00000 0.00000 -0.00002 -0.00002 2.94351 R15 2.07538 0.00001 0.00000 0.00019 0.00019 2.07557 R16 2.07639 -0.00001 0.00000 -0.00010 -0.00010 2.07630 R17 2.04341 0.00000 0.00000 0.00011 0.00011 2.04352 R18 2.61419 -0.00003 0.00000 0.00000 -0.00001 2.61418 R19 2.63152 0.00000 0.00000 -0.00013 -0.00013 2.63139 R20 2.04364 0.00000 0.00000 -0.00014 -0.00014 2.04350 R21 2.63279 -0.00019 0.00000 -0.00043 -0.00043 2.63236 R22 2.68495 -0.00007 0.00000 0.00030 0.00030 2.68525 R23 2.68413 0.00005 0.00000 -0.00020 -0.00020 2.68393 R24 2.08711 0.00002 0.00000 -0.00004 -0.00004 2.08707 R25 2.06667 -0.00001 0.00000 0.00001 0.00001 2.06668 A1 2.06884 0.00003 0.00000 -0.00005 -0.00006 2.06878 A2 2.09638 -0.00001 0.00000 0.00048 0.00048 2.09686 A3 2.09030 -0.00001 0.00000 0.00004 0.00004 2.09035 A4 2.10712 0.00001 0.00000 -0.00166 -0.00168 2.10544 A5 2.07656 -0.00001 0.00000 0.00064 0.00064 2.07720 A6 1.69917 0.00000 0.00000 0.00038 0.00039 1.69956 A7 2.02299 0.00000 0.00000 0.00084 0.00086 2.02385 A8 1.64232 0.00000 0.00000 0.00186 0.00185 1.64417 A9 1.73730 -0.00001 0.00000 -0.00187 -0.00187 1.73543 A10 2.10487 0.00000 0.00000 0.00157 0.00156 2.10643 A11 2.07749 0.00000 0.00000 -0.00052 -0.00052 2.07697 A12 1.69842 -0.00002 0.00000 0.00008 0.00009 1.69851 A13 2.02439 -0.00001 0.00000 -0.00090 -0.00088 2.02350 A14 1.64515 0.00001 0.00000 -0.00203 -0.00204 1.64311 A15 1.73498 0.00002 0.00000 0.00162 0.00162 1.73660 A16 2.06901 -0.00003 0.00000 0.00007 0.00006 2.06907 A17 2.09020 0.00001 0.00000 -0.00001 0.00000 2.09019 A18 2.09697 0.00002 0.00000 -0.00040 -0.00040 2.09657 A19 1.92204 0.00000 0.00000 0.00087 0.00088 1.92292 A20 1.88695 -0.00001 0.00000 -0.00121 -0.00120 1.88575 A21 1.96890 0.00002 0.00000 0.00034 0.00029 1.96919 A22 1.83798 0.00000 0.00000 0.00038 0.00038 1.83836 A23 1.93674 -0.00001 0.00000 -0.00010 -0.00009 1.93665 A24 1.90584 0.00000 0.00000 -0.00032 -0.00030 1.90554 A25 1.96943 -0.00003 0.00000 -0.00021 -0.00026 1.96918 A26 1.92356 0.00000 0.00000 -0.00084 -0.00083 1.92273 A27 1.88492 0.00002 0.00000 0.00114 0.00115 1.88607 A28 1.93663 0.00001 0.00000 0.00012 0.00013 1.93676 A29 1.90532 0.00001 0.00000 0.00021 0.00022 1.90554 A30 1.83851 -0.00001 0.00000 -0.00037 -0.00038 1.83813 A31 1.54520 0.00002 0.00000 -0.00040 -0.00039 1.54480 A32 1.86710 0.00002 0.00000 0.00079 0.00077 1.86787 A33 1.78352 -0.00001 0.00000 0.00341 0.00342 1.78693 A34 2.22184 -0.00001 0.00000 -0.00097 -0.00097 2.22087 A35 2.03254 0.00001 0.00000 -0.00041 -0.00041 2.03212 A36 1.90249 -0.00001 0.00000 -0.00046 -0.00046 1.90203 A37 1.86958 -0.00001 0.00000 -0.00080 -0.00081 1.86877 A38 1.54625 0.00000 0.00000 -0.00023 -0.00022 1.54602 A39 1.78788 -0.00006 0.00000 -0.00216 -0.00215 1.78573 A40 2.22004 0.00000 0.00000 0.00088 0.00088 2.22092 A41 1.90095 0.00005 0.00000 0.00072 0.00072 1.90167 A42 2.03182 -0.00001 0.00000 0.00001 0.00001 2.03182 A43 1.84770 -0.00003 0.00000 0.00028 0.00028 1.84798 A44 1.84830 -0.00002 0.00000 0.00007 0.00006 1.84837 A45 1.87295 0.00000 0.00000 0.00023 0.00023 1.87319 A46 1.91767 0.00001 0.00000 0.00016 0.00016 1.91783 A47 1.91198 0.00000 0.00000 -0.00019 -0.00019 1.91179 A48 1.91772 0.00004 0.00000 -0.00009 -0.00008 1.91764 A49 1.91269 -0.00004 0.00000 0.00006 0.00006 1.91276 A50 1.92995 -0.00002 0.00000 -0.00017 -0.00017 1.92978 D1 -0.58121 0.00001 0.00000 -0.00023 -0.00022 -0.58143 D2 2.98727 -0.00001 0.00000 0.00004 0.00004 2.98731 D3 1.15084 0.00001 0.00000 0.00184 0.00183 1.15267 D4 2.81140 0.00000 0.00000 -0.00232 -0.00232 2.80908 D5 0.09669 -0.00001 0.00000 -0.00205 -0.00205 0.09464 D6 -1.73974 0.00001 0.00000 -0.00026 -0.00026 -1.74000 D7 0.00453 -0.00001 0.00000 -0.00597 -0.00597 -0.00144 D8 -2.88992 0.00000 0.00000 -0.00438 -0.00438 -2.89430 D9 2.89601 0.00000 0.00000 -0.00382 -0.00382 2.89219 D10 0.00156 0.00000 0.00000 -0.00223 -0.00223 -0.00067 D11 2.71595 0.00000 0.00000 0.01352 0.01351 2.72947 D12 -1.56770 0.00000 0.00000 0.01376 0.01376 -1.55394 D13 0.54164 0.00000 0.00000 0.01275 0.01275 0.55438 D14 -0.84007 0.00002 0.00000 0.01323 0.01323 -0.82684 D15 1.15946 0.00002 0.00000 0.01347 0.01348 1.17293 D16 -3.01439 0.00002 0.00000 0.01246 0.01246 -3.00193 D17 0.95206 0.00001 0.00000 0.01223 0.01223 0.96429 D18 2.95159 0.00000 0.00000 0.01247 0.01248 2.96407 D19 -1.22226 0.00000 0.00000 0.01146 0.01146 -1.21079 D20 -1.00095 -0.00001 0.00000 0.00773 0.00772 -0.99323 D21 3.03600 -0.00001 0.00000 0.00704 0.00704 3.04304 D22 0.99813 0.00001 0.00000 0.00727 0.00727 1.00539 D23 1.12349 -0.00001 0.00000 0.00645 0.00643 1.12992 D24 -1.12275 0.00000 0.00000 0.00577 0.00576 -1.11700 D25 3.12256 0.00001 0.00000 0.00600 0.00598 3.12854 D26 -3.11513 0.00000 0.00000 0.00743 0.00742 -3.10771 D27 0.92181 0.00000 0.00000 0.00674 0.00674 0.92855 D28 -1.11606 0.00002 0.00000 0.00697 0.00697 -1.10909 D29 0.58091 0.00000 0.00000 0.00007 0.00006 0.58097 D30 -2.80882 0.00000 0.00000 -0.00146 -0.00147 -2.81029 D31 -2.98702 -0.00001 0.00000 0.00025 0.00025 -2.98677 D32 -0.09356 -0.00001 0.00000 -0.00128 -0.00128 -0.09484 D33 -1.15352 0.00000 0.00000 0.00206 0.00207 -1.15145 D34 1.73994 0.00000 0.00000 0.00053 0.00054 1.74047 D35 -0.55951 0.00001 0.00000 0.01249 0.01249 -0.54703 D36 -2.73524 0.00001 0.00000 0.01313 0.01314 -2.72210 D37 1.54811 0.00001 0.00000 0.01339 0.01339 1.56150 D38 2.99606 0.00002 0.00000 0.01224 0.01224 3.00830 D39 0.82033 0.00002 0.00000 0.01289 0.01289 0.83323 D40 -1.17950 0.00002 0.00000 0.01315 0.01315 -1.16636 D41 1.20483 -0.00001 0.00000 0.01163 0.01163 1.21646 D42 -0.97090 0.00000 0.00000 0.01228 0.01228 -0.95862 D43 -2.97073 0.00000 0.00000 0.01254 0.01253 -2.95820 D44 -3.04411 -0.00001 0.00000 0.00650 0.00650 -3.03761 D45 0.99184 -0.00001 0.00000 0.00752 0.00752 0.99936 D46 -1.00610 0.00001 0.00000 0.00626 0.00626 -0.99984 D47 1.11651 -0.00001 0.00000 0.00528 0.00529 1.12180 D48 -1.13073 -0.00001 0.00000 0.00629 0.00631 -1.12441 D49 -3.12867 0.00001 0.00000 0.00504 0.00505 -3.12362 D50 -0.92974 0.00000 0.00000 0.00639 0.00639 -0.92336 D51 3.10621 0.00000 0.00000 0.00740 0.00741 3.11362 D52 1.10827 0.00001 0.00000 0.00614 0.00615 1.11441 D53 0.01240 0.00000 0.00000 -0.01739 -0.01739 -0.00499 D54 2.18097 -0.00001 0.00000 -0.01857 -0.01858 2.16239 D55 -2.08355 -0.00001 0.00000 -0.01883 -0.01883 -2.10238 D56 -2.15384 -0.00001 0.00000 -0.01871 -0.01870 -2.17254 D57 0.01472 -0.00002 0.00000 -0.01988 -0.01988 -0.00516 D58 2.03339 -0.00002 0.00000 -0.02015 -0.02014 2.01325 D59 2.11094 -0.00001 0.00000 -0.01892 -0.01893 2.09201 D60 -2.00368 -0.00002 0.00000 -0.02010 -0.02011 -2.02379 D61 0.01498 -0.00001 0.00000 -0.02037 -0.02037 -0.00538 D62 0.00532 -0.00001 0.00000 -0.00881 -0.00881 -0.00349 D63 1.77904 -0.00002 0.00000 -0.00937 -0.00938 1.76966 D64 -1.91642 0.00005 0.00000 -0.00627 -0.00627 -1.92269 D65 -1.76576 -0.00004 0.00000 -0.00848 -0.00847 -1.77423 D66 0.00797 -0.00005 0.00000 -0.00904 -0.00904 -0.00108 D67 2.59569 0.00001 0.00000 -0.00594 -0.00593 2.58975 D68 1.92156 -0.00001 0.00000 -0.00473 -0.00473 1.91683 D69 -2.58790 -0.00003 0.00000 -0.00530 -0.00530 -2.59320 D70 -0.00018 0.00004 0.00000 -0.00219 -0.00219 -0.00237 D71 2.15522 0.00001 0.00000 0.00255 0.00254 2.15776 D72 -2.47886 0.00002 0.00000 0.00374 0.00374 -2.47512 D73 0.18342 -0.00001 0.00000 0.00026 0.00026 0.18368 D74 -2.15925 -0.00002 0.00000 0.00480 0.00482 -2.15443 D75 -0.18322 -0.00005 0.00000 0.00317 0.00317 -0.18005 D76 2.47156 0.00001 0.00000 0.00619 0.00618 2.47775 D77 -0.29520 -0.00002 0.00000 0.00167 0.00166 -0.29353 D78 1.78927 0.00004 0.00000 0.00179 0.00179 1.79106 D79 -2.37046 0.00003 0.00000 0.00156 0.00156 -2.36890 D80 0.29518 0.00005 0.00000 -0.00305 -0.00304 0.29214 D81 -1.78926 0.00001 0.00000 -0.00332 -0.00332 -1.79258 D82 2.36998 0.00003 0.00000 -0.00310 -0.00310 2.36688 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.034407 0.001800 NO RMS Displacement 0.007472 0.001200 NO Predicted change in Energy=-2.637486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783343 0.704538 1.529575 2 6 0 1.105831 1.366125 0.358879 3 6 0 1.109032 -1.366675 0.357562 4 6 0 0.785905 -0.706923 1.528998 5 1 0 0.315411 1.243084 2.349799 6 1 0 0.320438 -1.247692 2.349170 7 6 0 2.116077 0.780142 -0.605609 8 1 0 1.948266 1.175498 -1.616453 9 1 0 3.112677 1.139831 -0.314760 10 6 0 2.115139 -0.777491 -0.609209 11 1 0 1.941636 -1.168095 -1.620983 12 1 0 3.112863 -1.139708 -0.325392 13 1 0 0.973102 -2.445789 0.304651 14 1 0 0.966711 2.444837 0.306293 15 6 0 -0.717120 -0.692954 -0.871717 16 1 0 -0.388852 -1.348946 -1.666263 17 6 0 -0.715855 0.690409 -0.873793 18 1 0 -0.385549 1.343453 -1.669909 19 8 0 -1.782049 -1.143659 -0.095979 20 8 0 -1.782314 1.145084 -0.101560 21 6 0 -2.578482 0.001719 0.174143 22 1 0 -3.471264 0.000267 -0.476016 23 1 0 -2.870660 0.003747 1.228028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382832 0.000000 3 C 2.402002 2.732802 0.000000 4 C 1.411464 2.401886 1.382731 0.000000 5 H 1.087088 2.145616 3.377823 2.167397 0.000000 6 H 2.167307 3.377889 2.145353 1.087094 2.490781 7 C 2.518116 1.514665 2.559426 2.921860 3.491583 8 H 3.387675 2.155915 3.326213 3.845575 4.289748 9 H 3.002807 2.128951 3.278595 3.496256 3.864613 10 C 2.923096 2.559489 1.514608 2.518684 4.009673 11 H 3.843750 3.322753 2.155760 3.386852 4.921941 12 H 3.502686 3.282621 2.129149 3.006791 4.545337 13 H 3.385412 3.814609 1.088928 2.134882 4.268838 14 H 2.135107 1.088917 3.814514 3.385453 2.458520 15 C 3.157622 3.012859 2.302142 2.832439 3.897760 16 H 3.975453 3.702281 2.517904 3.464382 4.831497 17 C 2.832661 2.301001 3.012979 3.159307 3.429359 18 H 3.465720 2.518076 3.699893 3.976098 4.081601 19 O 3.555206 3.853019 2.934925 3.070127 4.009702 20 O 3.072015 2.932958 3.857409 3.561516 3.227881 21 C 3.692292 3.933178 3.937500 3.695526 3.827412 22 H 4.756057 4.848960 4.852062 4.758539 4.885564 23 H 3.732797 4.292315 4.298106 3.737125 3.597968 6 7 8 9 10 6 H 0.000000 7 C 4.008385 0.000000 8 H 4.924209 1.098304 0.000000 9 H 4.537993 1.098718 1.746863 0.000000 10 C 3.491997 1.557637 2.203758 2.181262 0.000000 11 H 4.289141 2.203869 2.343606 2.898978 1.098345 12 H 3.868149 2.181268 2.895393 2.279564 1.098729 13 H 2.457939 3.541412 4.213704 4.221152 2.218696 14 H 4.269167 2.218968 2.504321 2.587261 3.541247 15 C 3.429049 3.204345 3.339165 4.282131 2.845655 16 H 4.078854 3.454370 3.440555 4.503474 2.777391 17 C 3.900978 2.846016 2.807916 3.895145 3.199885 18 H 4.833782 2.776362 2.340461 3.757057 3.446292 19 O 3.226458 4.376770 4.648180 5.405602 3.947855 20 O 4.019082 3.947746 4.026543 4.899635 4.375402 21 C 3.833473 4.822120 5.007538 5.824399 4.821918 22 H 4.890408 5.642994 5.661543 6.683778 5.641857 23 H 3.606406 5.369595 5.717177 6.282611 5.370658 11 12 13 14 15 11 H 0.000000 12 H 1.746749 0.000000 13 H 2.505719 2.584836 0.000000 14 H 4.209293 4.225395 4.890631 0.000000 15 C 2.802881 3.894461 2.704279 3.750831 0.000000 16 H 2.337934 3.755492 2.634860 4.485680 1.081383 17 C 3.327850 4.278919 3.751939 2.702156 1.383366 18 H 3.424333 4.495854 4.483657 2.635722 2.212240 19 O 4.023937 4.900286 3.073582 4.538150 1.392472 20 O 4.639746 5.406767 4.544413 3.068036 2.259682 21 C 5.002241 5.826131 4.315215 4.307515 2.245231 22 H 5.654690 6.683783 5.132741 5.126749 2.867481 23 H 5.713866 6.286744 4.650522 4.640467 3.087403 16 17 18 19 20 16 H 0.000000 17 C 2.212219 0.000000 18 H 2.692404 1.081374 0.000000 19 O 2.109249 2.259551 3.257790 0.000000 20 O 3.257333 1.392986 2.109508 2.288749 0.000000 21 C 3.163206 2.245405 3.163816 1.420972 1.420274 22 H 3.569080 2.868241 3.570878 2.075197 2.074458 23 H 4.045500 3.087449 4.045816 2.062670 2.062752 21 22 23 21 C 0.000000 22 H 1.104431 0.000000 23 H 1.093639 1.806793 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 0.813128 0.701805 1.468807 2 6 0 1.100956 1.365918 0.290531 3 6 0 1.105230 -1.366871 0.283536 4 6 0 0.816248 -0.709651 1.465270 5 1 0 0.369175 1.238466 2.303469 6 1 0 0.375197 -1.252301 2.297603 7 6 0 2.082789 0.782367 -0.704296 8 1 0 1.885313 1.179697 -1.708987 9 1 0 3.087326 1.141930 -0.441995 10 6 0 2.082381 -0.775255 -0.711050 11 1 0 1.879509 -1.163884 -1.718111 12 1 0 3.088129 -1.137582 -0.457287 13 1 0 0.968250 -2.445939 0.232420 14 1 0 0.959918 2.444671 0.244244 15 6 0 -0.756381 -0.691508 -0.890409 16 1 0 -0.451233 -1.345731 -1.695558 17 6 0 -0.755740 0.691858 -0.889693 18 1 0 -0.449134 1.346671 -1.693796 19 8 0 -1.797973 -1.144284 -0.084769 20 8 0 -1.799333 1.144465 -0.085661 21 6 0 -2.586629 0.000171 0.210879 22 1 0 -3.498050 -0.000377 -0.412882 23 1 0 -2.847847 -0.000077 1.272863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526574 0.9986241 0.9271531 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 649.0668139565 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: "H:\y3com\exercise (2)\E2endoTS631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001391 -0.000100 -0.000176 Ang= -0.16 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) = -500.490585351 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 0.000023739 0.000029172 -0.000054602 2 6 -0.000025179 -0.000024806 0.000027510 3 6 0.000020131 -0.000026584 0.000015029 4 6 -0.000040021 0.000004839 0.000025004 5 1 -0.000007927 -0.000002764 -0.000002886 6 1 -0.000009385 0.000000867 -0.000007775 7 6 -0.000021975 0.000017121 -0.000001458 8 1 -0.000002909 -0.000006490 -0.000000771 9 1 0.000000965 0.000010606 -0.000001825 10 6 0.000008965 -0.000007350 -0.000004782 11 1 -0.000003403 -0.000005254 -0.000000869 12 1 -0.000004952 -0.000000403 -0.000006573 13 1 -0.000004431 -0.000003008 0.000003218 14 1 0.000013729 0.000000776 0.000020201 15 6 0.000078408 0.000043180 -0.000114478 16 1 0.000040516 0.000005506 0.000007318 17 6 -0.000169834 -0.000041136 0.000008751 18 1 -0.000024279 -0.000014979 -0.000018001 19 8 -0.000073644 0.000151086 0.000090493 20 8 0.000278054 0.000089159 0.000065684 21 6 -0.000037098 -0.000210085 -0.000054004 22 1 -0.000031151 -0.000034623 0.000001682 23 1 -0.000008318 0.000025170 0.000003136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278054 RMS 0.000059465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141707 RMS 0.000024956 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 --- -0.03894 0.00059 0.00286 0.00337 0.00540 Eigenvalues --- 0.01345 0.01445 0.01498 0.01603 0.02303 Eigenvalues --- 0.02411 0.02534 0.02835 0.03214 0.03540 Eigenvalues --- 0.03627 0.04080 0.04362 0.04648 0.05188 Eigenvalues --- 0.05190 0.05475 0.07191 0.07204 0.07505 Eigenvalues --- 0.07542 0.07950 0.08525 0.09193 0.09504 Eigenvalues --- 0.09570 0.10147 0.10659 0.10976 0.11804 Eigenvalues --- 0.11868 0.12658 0.14570 0.18602 0.18982 Eigenvalues --- 0.23145 0.25514 0.25833 0.25894 0.28658 Eigenvalues --- 0.29264 0.29885 0.30412 0.31511 0.31912 Eigenvalues --- 0.31982 0.32751 0.33973 0.35268 0.35273 Eigenvalues --- 0.35973 0.36064 0.37344 0.38794 0.39100 Eigenvalues --- 0.41571 0.41602 0.43837 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.56260 0.56102 -0.17464 0.17427 0.15704 D72 R18 D1 D29 D13 1 -0.15675 -0.12375 0.11755 -0.11750 -0.11218 RFO step: Lambda0=1.293511073D-08 Lambda=-2.14657767D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00247376 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61317 -0.00005 0.00000 -0.00007 -0.00007 2.61310 R2 2.66728 0.00000 0.00000 -0.00002 -0.00002 2.66726 R3 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05428 R4 2.86230 -0.00001 0.00000 -0.00006 -0.00006 2.86224 R5 2.05776 0.00000 0.00000 0.00002 0.00002 2.05777 R6 4.34826 -0.00001 0.00000 -0.00057 -0.00057 4.34770 R7 2.61298 0.00002 0.00000 0.00002 0.00002 2.61301 R8 2.86219 0.00000 0.00000 0.00004 0.00004 2.86223 R9 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R10 4.35042 -0.00002 0.00000 -0.00071 -0.00071 4.34971 R11 2.05431 0.00000 0.00000 -0.00002 -0.00002 2.05429 R12 2.07549 0.00000 0.00000 0.00003 0.00003 2.07552 R13 2.07628 0.00000 0.00000 0.00001 0.00001 2.07628 R14 2.94351 0.00002 0.00000 0.00004 0.00004 2.94355 R15 2.07557 0.00000 0.00000 -0.00004 -0.00004 2.07553 R16 2.07630 -0.00001 0.00000 0.00000 0.00000 2.07629 R17 2.04352 0.00000 0.00000 0.00000 0.00000 2.04351 R18 2.61418 -0.00006 0.00000 0.00001 0.00001 2.61419 R19 2.63139 0.00005 0.00000 0.00073 0.00073 2.63212 R20 2.04350 0.00000 0.00000 0.00006 0.00006 2.04356 R21 2.63236 -0.00010 0.00000 -0.00027 -0.00027 2.63209 R22 2.68525 -0.00013 0.00000 -0.00102 -0.00102 2.68423 R23 2.68393 0.00014 0.00000 0.00079 0.00079 2.68472 R24 2.08707 0.00003 0.00000 0.00014 0.00014 2.08721 R25 2.06668 0.00000 0.00000 -0.00008 -0.00008 2.06660 A1 2.06878 0.00001 0.00000 0.00014 0.00014 2.06892 A2 2.09686 -0.00001 0.00000 -0.00018 -0.00018 2.09668 A3 2.09035 -0.00001 0.00000 -0.00012 -0.00012 2.09023 A4 2.10544 0.00001 0.00000 0.00052 0.00051 2.10596 A5 2.07720 -0.00001 0.00000 -0.00028 -0.00028 2.07692 A6 1.69956 -0.00001 0.00000 -0.00062 -0.00062 1.69893 A7 2.02385 0.00000 0.00000 -0.00015 -0.00015 2.02369 A8 1.64417 0.00001 0.00000 -0.00021 -0.00021 1.64396 A9 1.73543 0.00001 0.00000 0.00067 0.00067 1.73610 A10 2.10643 0.00001 0.00000 -0.00034 -0.00034 2.10609 A11 2.07697 0.00000 0.00000 0.00011 0.00011 2.07707 A12 1.69851 -0.00002 0.00000 -0.00008 -0.00008 1.69843 A13 2.02350 0.00000 0.00000 0.00018 0.00019 2.02369 A14 1.64311 0.00000 0.00000 0.00057 0.00057 1.64368 A15 1.73660 0.00001 0.00000 -0.00039 -0.00039 1.73621 A16 2.06907 -0.00001 0.00000 -0.00012 -0.00012 2.06894 A17 2.09019 0.00001 0.00000 0.00007 0.00007 2.09026 A18 2.09657 0.00000 0.00000 0.00011 0.00011 2.09669 A19 1.92292 0.00000 0.00000 -0.00014 -0.00014 1.92278 A20 1.88575 0.00000 0.00000 0.00022 0.00022 1.88597 A21 1.96919 0.00000 0.00000 -0.00005 -0.00006 1.96914 A22 1.83836 0.00000 0.00000 -0.00009 -0.00009 1.83827 A23 1.93665 0.00000 0.00000 0.00001 0.00001 1.93666 A24 1.90554 0.00000 0.00000 0.00006 0.00007 1.90561 A25 1.96918 -0.00001 0.00000 0.00005 0.00005 1.96923 A26 1.92273 0.00000 0.00000 0.00003 0.00003 1.92277 A27 1.88607 0.00000 0.00000 -0.00015 -0.00015 1.88592 A28 1.93676 0.00001 0.00000 -0.00006 -0.00006 1.93670 A29 1.90554 0.00001 0.00000 0.00003 0.00003 1.90557 A30 1.83813 0.00000 0.00000 0.00010 0.00009 1.83822 A31 1.54480 0.00000 0.00000 0.00058 0.00058 1.54538 A32 1.86787 0.00002 0.00000 0.00028 0.00027 1.86815 A33 1.78693 -0.00004 0.00000 -0.00139 -0.00139 1.78555 A34 2.22087 0.00001 0.00000 0.00035 0.00035 2.22121 A35 2.03212 0.00003 0.00000 0.00033 0.00033 2.03245 A36 1.90203 -0.00003 0.00000 -0.00045 -0.00046 1.90157 A37 1.86877 -0.00001 0.00000 -0.00018 -0.00018 1.86858 A38 1.54602 0.00002 0.00000 0.00013 0.00013 1.54615 A39 1.78573 -0.00007 0.00000 -0.00058 -0.00058 1.78515 A40 2.22092 -0.00002 0.00000 -0.00025 -0.00025 2.22067 A41 1.90167 0.00004 0.00000 0.00002 0.00002 1.90169 A42 2.03182 0.00000 0.00000 0.00056 0.00056 2.03238 A43 1.84798 0.00003 0.00000 -0.00032 -0.00032 1.84766 A44 1.84837 -0.00001 0.00000 -0.00086 -0.00087 1.84749 A45 1.87319 -0.00004 0.00000 -0.00046 -0.00047 1.87272 A46 1.91783 0.00000 0.00000 0.00001 0.00001 1.91784 A47 1.91179 0.00002 0.00000 0.00061 0.00061 1.91240 A48 1.91764 0.00005 0.00000 0.00029 0.00030 1.91794 A49 1.91276 -0.00002 0.00000 -0.00063 -0.00063 1.91212 A50 1.92978 -0.00001 0.00000 0.00017 0.00017 1.92995 D1 -0.58143 0.00000 0.00000 0.00015 0.00015 -0.58128 D2 2.98731 0.00000 0.00000 -0.00004 -0.00004 2.98728 D3 1.15267 0.00000 0.00000 -0.00036 -0.00036 1.15231 D4 2.80908 0.00001 0.00000 0.00087 0.00087 2.80995 D5 0.09464 0.00001 0.00000 0.00068 0.00068 0.09532 D6 -1.74000 0.00001 0.00000 0.00036 0.00036 -1.73965 D7 -0.00144 0.00001 0.00000 0.00159 0.00159 0.00015 D8 -2.89430 0.00001 0.00000 0.00131 0.00131 -2.89299 D9 2.89219 0.00000 0.00000 0.00087 0.00087 2.89306 D10 -0.00067 0.00000 0.00000 0.00059 0.00059 -0.00008 D11 2.72947 -0.00001 0.00000 -0.00359 -0.00359 2.72588 D12 -1.55394 -0.00001 0.00000 -0.00365 -0.00365 -1.55759 D13 0.55438 -0.00001 0.00000 -0.00345 -0.00345 0.55094 D14 -0.82684 -0.00001 0.00000 -0.00344 -0.00344 -0.83029 D15 1.17293 -0.00001 0.00000 -0.00350 -0.00350 1.16943 D16 -3.00193 -0.00001 0.00000 -0.00330 -0.00330 -3.00523 D17 0.96429 0.00000 0.00000 -0.00282 -0.00282 0.96147 D18 2.96407 0.00000 0.00000 -0.00288 -0.00288 2.96119 D19 -1.21079 0.00000 0.00000 -0.00269 -0.00268 -1.21348 D20 -0.99323 -0.00002 0.00000 -0.00284 -0.00284 -0.99607 D21 3.04304 -0.00001 0.00000 -0.00258 -0.00258 3.04046 D22 1.00539 -0.00001 0.00000 -0.00314 -0.00314 1.00225 D23 1.12992 -0.00001 0.00000 -0.00246 -0.00246 1.12747 D24 -1.11700 0.00000 0.00000 -0.00220 -0.00220 -1.11920 D25 3.12854 0.00000 0.00000 -0.00276 -0.00276 3.12578 D26 -3.10771 -0.00001 0.00000 -0.00255 -0.00255 -3.11026 D27 0.92855 0.00001 0.00000 -0.00229 -0.00229 0.92626 D28 -1.10909 0.00001 0.00000 -0.00285 -0.00285 -1.11194 D29 0.58097 -0.00001 0.00000 -0.00018 -0.00018 0.58079 D30 -2.81029 -0.00001 0.00000 0.00010 0.00010 -2.81019 D31 -2.98677 0.00000 0.00000 -0.00024 -0.00024 -2.98701 D32 -0.09484 0.00000 0.00000 0.00003 0.00003 -0.09481 D33 -1.15145 0.00000 0.00000 -0.00072 -0.00072 -1.15217 D34 1.74047 0.00000 0.00000 -0.00045 -0.00045 1.74003 D35 -0.54703 0.00001 0.00000 -0.00313 -0.00313 -0.55016 D36 -2.72210 0.00001 0.00000 -0.00312 -0.00312 -2.72522 D37 1.56150 0.00001 0.00000 -0.00317 -0.00317 1.55834 D38 3.00830 0.00000 0.00000 -0.00306 -0.00306 3.00524 D39 0.83323 0.00000 0.00000 -0.00304 -0.00304 0.83019 D40 -1.16636 0.00000 0.00000 -0.00309 -0.00309 -1.16945 D41 1.21646 -0.00001 0.00000 -0.00294 -0.00294 1.21351 D42 -0.95862 -0.00001 0.00000 -0.00293 -0.00293 -0.96155 D43 -2.95820 -0.00001 0.00000 -0.00298 -0.00298 -2.96118 D44 -3.03761 0.00000 0.00000 -0.00192 -0.00192 -3.03953 D45 0.99936 -0.00001 0.00000 -0.00257 -0.00257 0.99680 D46 -0.99984 0.00003 0.00000 -0.00156 -0.00156 -1.00140 D47 1.12180 0.00000 0.00000 -0.00168 -0.00167 1.12012 D48 -1.12441 -0.00001 0.00000 -0.00232 -0.00232 -1.12673 D49 -3.12362 0.00002 0.00000 -0.00131 -0.00131 -3.12493 D50 -0.92336 -0.00001 0.00000 -0.00193 -0.00193 -0.92528 D51 3.11362 -0.00002 0.00000 -0.00257 -0.00257 3.11104 D52 1.11441 0.00002 0.00000 -0.00157 -0.00157 1.11285 D53 -0.00499 0.00000 0.00000 0.00455 0.00455 -0.00044 D54 2.16239 0.00000 0.00000 0.00458 0.00458 2.16698 D55 -2.10238 0.00000 0.00000 0.00468 0.00468 -2.09770 D56 -2.17254 0.00000 0.00000 0.00477 0.00477 -2.16778 D57 -0.00516 0.00000 0.00000 0.00480 0.00480 -0.00036 D58 2.01325 0.00000 0.00000 0.00490 0.00490 2.01815 D59 2.09201 0.00000 0.00000 0.00483 0.00483 2.09684 D60 -2.02379 0.00000 0.00000 0.00487 0.00487 -2.01892 D61 -0.00538 0.00000 0.00000 0.00497 0.00497 -0.00041 D62 -0.00349 0.00001 0.00000 0.00309 0.00309 -0.00040 D63 1.76966 0.00003 0.00000 0.00300 0.00300 1.77266 D64 -1.92269 0.00007 0.00000 0.00384 0.00384 -1.91886 D65 -1.77423 -0.00001 0.00000 0.00192 0.00193 -1.77230 D66 -0.00108 0.00001 0.00000 0.00183 0.00183 0.00075 D67 2.58975 0.00005 0.00000 0.00267 0.00267 2.59242 D68 1.91683 -0.00003 0.00000 0.00143 0.00143 1.91826 D69 -2.59320 -0.00001 0.00000 0.00133 0.00133 -2.59187 D70 -0.00237 0.00003 0.00000 0.00217 0.00217 -0.00020 D71 2.15776 0.00001 0.00000 0.00148 0.00148 2.15924 D72 -2.47512 0.00000 0.00000 0.00152 0.00152 -2.47360 D73 0.18368 0.00001 0.00000 0.00200 0.00200 0.18568 D74 -2.15443 -0.00001 0.00000 -0.00480 -0.00480 -2.15923 D75 -0.18005 -0.00003 0.00000 -0.00527 -0.00527 -0.18532 D76 2.47775 -0.00001 0.00000 -0.00479 -0.00479 2.47295 D77 -0.29353 -0.00002 0.00000 -0.00526 -0.00526 -0.29879 D78 1.79106 0.00002 0.00000 -0.00517 -0.00517 1.78589 D79 -2.36890 0.00002 0.00000 -0.00456 -0.00456 -2.37346 D80 0.29214 0.00004 0.00000 0.00651 0.00651 0.29865 D81 -1.79258 0.00003 0.00000 0.00661 0.00661 -1.78597 D82 2.36688 0.00002 0.00000 0.00662 0.00662 2.37350 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011425 0.001800 NO RMS Displacement 0.002474 0.001200 NO Predicted change in Energy=-1.066826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784763 0.704954 1.529489 2 6 0 1.107130 1.366194 0.358610 3 6 0 1.108294 -1.366605 0.357664 4 6 0 0.785279 -0.706500 1.528945 5 1 0 0.317721 1.244083 2.349826 6 1 0 0.318705 -1.246632 2.348895 7 6 0 2.115423 0.779422 -0.607388 8 1 0 1.944470 1.172811 -1.618489 9 1 0 3.112514 1.140563 -0.320027 10 6 0 2.115820 -0.778236 -0.608159 11 1 0 1.944709 -1.170756 -1.619576 12 1 0 3.113232 -1.139112 -0.321562 13 1 0 0.971128 -2.445547 0.304521 14 1 0 0.969353 2.445113 0.306538 15 6 0 -0.716641 -0.691509 -0.871967 16 1 0 -0.388062 -1.346076 -1.667556 17 6 0 -0.716433 0.691863 -0.871481 18 1 0 -0.388109 1.346439 -1.667202 19 8 0 -1.781204 -1.143988 -0.096063 20 8 0 -1.780961 1.144266 -0.095514 21 6 0 -2.578772 -0.000002 0.173761 22 1 0 -3.468848 0.000146 -0.480221 23 1 0 -2.875227 -0.000090 1.226410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382793 0.000000 3 C 2.401916 2.732799 0.000000 4 C 1.411454 2.401944 1.382743 0.000000 5 H 1.087079 2.145465 3.377781 2.167309 0.000000 6 H 2.167332 3.377827 2.145424 1.087084 2.490716 7 C 2.518421 1.514632 2.559504 2.922527 3.491813 8 H 3.387267 2.155797 3.324606 3.844721 4.289396 9 H 3.004811 2.129089 3.280557 3.499480 3.866484 10 C 2.922517 2.559430 1.514629 2.518472 4.009066 11 H 3.844525 3.324285 2.155788 3.387181 4.922874 12 H 3.499820 3.280799 2.129055 3.005145 4.542116 13 H 3.385400 3.814550 1.088924 2.134957 4.268909 14 H 2.134909 1.088926 3.814592 3.385384 2.458073 15 C 3.157739 3.012409 2.301768 2.832026 3.898252 16 H 3.975342 3.700995 2.518138 3.464593 4.831813 17 C 2.831681 2.300702 3.012924 3.157943 3.428008 18 H 3.464963 2.517945 3.701340 3.975771 4.079851 19 O 3.556008 3.853598 2.933364 3.069020 4.011327 20 O 3.068643 2.931988 3.854561 3.556654 3.223991 21 C 3.694365 3.935294 3.936481 3.694930 3.830493 22 H 4.756984 4.848639 4.849772 4.757488 4.888215 23 H 3.739582 4.298719 4.300061 3.740301 3.606237 6 7 8 9 10 6 H 0.000000 7 C 4.009077 0.000000 8 H 4.923105 1.098319 0.000000 9 H 4.541719 1.098722 1.746817 0.000000 10 C 3.491875 1.557658 2.203795 2.181332 0.000000 11 H 4.289337 2.203828 2.343567 2.897377 1.098324 12 H 3.866818 2.181305 2.897070 2.279676 1.098726 13 H 2.458153 3.541386 4.211636 4.223243 2.218835 14 H 4.268905 2.218843 2.505062 2.586034 3.541333 15 C 3.428419 3.202222 3.333841 4.280602 2.846042 16 H 4.079373 3.450962 3.433352 4.500360 2.777443 17 C 3.898730 2.845491 2.805305 3.894389 3.201903 18 H 4.832458 2.777119 2.339540 3.756545 3.450432 19 O 3.224589 4.375461 4.643919 5.405350 3.947507 20 O 4.012497 3.946763 4.024812 4.898624 4.375354 21 C 3.831537 4.822154 5.004736 5.825415 4.822473 22 H 4.889163 5.639816 5.654627 6.681357 5.640103 23 H 3.607637 5.373737 5.718272 6.288529 5.374171 11 12 13 14 15 11 H 0.000000 12 H 1.746793 0.000000 13 H 2.505015 2.585993 0.000000 14 H 4.211382 4.223434 4.890661 0.000000 15 C 2.805598 3.895025 2.703579 3.750979 0.000000 16 H 2.339842 3.756806 2.635398 4.484723 1.081381 17 C 3.333267 4.280328 3.751557 2.702497 1.383372 18 H 3.432285 4.499789 4.484906 2.635419 2.212140 19 O 4.025448 4.899630 3.070807 4.539746 1.392859 20 O 4.643566 5.405371 4.541011 3.068888 2.259585 21 C 5.004858 5.825962 4.312723 4.311080 2.244830 22 H 5.654709 6.681830 5.129388 5.127814 2.864698 23 H 5.718556 6.289295 4.650225 4.648223 3.088808 16 17 18 19 20 16 H 0.000000 17 C 2.212410 0.000000 18 H 2.692516 1.081406 0.000000 19 O 2.109804 2.259504 3.257517 0.000000 20 O 3.257804 1.392844 2.109766 2.288254 0.000000 21 C 3.162527 2.244887 3.162444 1.420431 1.420690 22 H 3.565575 2.864847 3.565442 2.074792 2.075083 23 H 4.046320 3.088744 4.046219 2.062601 2.062632 21 22 23 21 C 0.000000 22 H 1.104503 0.000000 23 H 1.093597 1.806924 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 0.813740 0.704891 1.467188 2 6 0 1.102280 1.366250 0.287584 3 6 0 1.103633 -1.366549 0.286381 4 6 0 0.814352 -0.706563 1.466514 5 1 0 0.370417 1.243916 2.300649 6 1 0 0.371573 -1.246799 2.299487 7 6 0 2.082448 0.779637 -0.707033 8 1 0 1.882484 1.173093 -1.712773 9 1 0 3.087355 1.140837 -0.448410 10 6 0 2.082946 -0.778021 -0.707943 11 1 0 1.882877 -1.170474 -1.714058 12 1 0 3.088209 -1.138838 -0.450151 13 1 0 0.965083 -2.445498 0.237113 14 1 0 0.962978 2.445162 0.239580 15 6 0 -0.755932 -0.691504 -0.890253 16 1 0 -0.450295 -1.345981 -1.695008 17 6 0 -0.755819 0.691868 -0.889660 18 1 0 -0.450546 1.346535 -1.694432 19 8 0 -1.797726 -1.144132 -0.084120 20 8 0 -1.797650 1.144122 -0.083390 21 6 0 -2.587304 -0.000233 0.208603 22 1 0 -3.495802 -0.000105 -0.419536 23 1 0 -2.853392 -0.000428 1.269334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531844 0.9988874 0.9273198 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 649.1163052056 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: "H:\y3com\exercise (2)\E2endoTS631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000830 0.000105 0.000169 Ang= 0.10 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) = -500.490586435 A.U. after 9 cycles NFock= 9 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 -0.000007957 0.000003954 -0.000007097 2 6 0.000011136 0.000002923 0.000019243 3 6 -0.000005805 0.000000792 0.000000061 4 6 -0.000002909 0.000001097 -0.000003859 5 1 -0.000000316 0.000000304 0.000000100 6 1 -0.000002012 0.000002289 -0.000001987 7 6 -0.000003598 -0.000001786 -0.000002300 8 1 -0.000000537 0.000000366 -0.000001281 9 1 -0.000001410 0.000001199 -0.000001343 10 6 -0.000000082 -0.000007499 -0.000000793 11 1 -0.000003102 0.000000983 -0.000001260 12 1 -0.000001032 -0.000003297 -0.000004380 13 1 0.000004732 -0.000001342 0.000008782 14 1 0.000000249 0.000000487 -0.000001417 15 6 -0.000059119 0.000012761 0.000020212 16 1 -0.000008233 0.000010999 -0.000009034 17 6 -0.000024733 -0.000004908 -0.000026866 18 1 0.000008400 0.000002611 0.000004982 19 8 0.000099614 -0.000060056 0.000018815 20 8 -0.000016777 -0.000060633 0.000025025 21 6 0.000016832 0.000094333 -0.000039145 22 1 -0.000007277 0.000015077 0.000003744 23 1 0.000003936 -0.000010654 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099614 RMS 0.000022949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065953 RMS 0.000010402 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 --- -0.03892 0.00033 0.00215 0.00352 0.00546 Eigenvalues --- 0.01345 0.01445 0.01497 0.01603 0.02303 Eigenvalues --- 0.02420 0.02536 0.02831 0.03213 0.03536 Eigenvalues --- 0.03627 0.04080 0.04362 0.04649 0.05184 Eigenvalues --- 0.05190 0.05474 0.07143 0.07204 0.07505 Eigenvalues --- 0.07526 0.07952 0.08525 0.09183 0.09518 Eigenvalues --- 0.09580 0.10148 0.10659 0.10981 0.11804 Eigenvalues --- 0.11868 0.12659 0.14570 0.18601 0.18973 Eigenvalues --- 0.23138 0.25513 0.25830 0.25894 0.28658 Eigenvalues --- 0.29250 0.29885 0.30411 0.31511 0.31912 Eigenvalues --- 0.31974 0.32753 0.33974 0.35267 0.35273 Eigenvalues --- 0.35973 0.36064 0.37326 0.38794 0.39097 Eigenvalues --- 0.41570 0.41600 0.43837 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56380 0.55944 0.17537 -0.17441 -0.15533 D76 R18 D29 D1 D13 1 0.15433 -0.12361 -0.11790 0.11729 -0.11252 RFO step: Lambda0=3.460493867D-09 Lambda=-3.94600899D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171805 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61310 -0.00001 0.00000 -0.00009 -0.00009 2.61301 R2 2.66726 0.00000 0.00000 -0.00003 -0.00003 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86222 R5 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R6 4.34770 0.00000 0.00000 0.00188 0.00188 4.34958 R7 2.61301 0.00000 0.00000 0.00009 0.00009 2.61310 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 4.34971 -0.00001 0.00000 -0.00265 -0.00265 4.34707 R11 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R12 2.07552 0.00000 0.00000 0.00003 0.00003 2.07556 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R14 2.94355 0.00000 0.00000 0.00001 0.00001 2.94355 R15 2.07553 0.00000 0.00000 -0.00004 -0.00004 2.07549 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04351 0.00000 0.00000 0.00007 0.00007 2.04359 R18 2.61419 -0.00001 0.00000 0.00006 0.00006 2.61426 R19 2.63212 -0.00005 0.00000 0.00007 0.00007 2.63219 R20 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 R21 2.63209 -0.00002 0.00000 0.00002 0.00002 2.63211 R22 2.68423 0.00005 0.00000 0.00048 0.00048 2.68470 R23 2.68472 -0.00007 0.00000 -0.00066 -0.00066 2.68405 R24 2.08721 0.00000 0.00000 0.00006 0.00006 2.08727 R25 2.06660 0.00000 0.00000 -0.00007 -0.00007 2.06653 A1 2.06892 0.00000 0.00000 0.00011 0.00011 2.06903 A2 2.09668 0.00000 0.00000 -0.00010 -0.00010 2.09659 A3 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A4 2.10596 0.00000 0.00000 0.00052 0.00052 2.10648 A5 2.07692 0.00000 0.00000 0.00007 0.00007 2.07699 A6 1.69893 -0.00001 0.00000 -0.00084 -0.00084 1.69810 A7 2.02369 0.00000 0.00000 -0.00009 -0.00009 2.02360 A8 1.64396 0.00000 0.00000 -0.00072 -0.00072 1.64325 A9 1.73610 0.00000 0.00000 0.00038 0.00038 1.73648 A10 2.10609 0.00000 0.00000 -0.00041 -0.00041 2.10568 A11 2.07707 0.00000 0.00000 -0.00015 -0.00015 2.07692 A12 1.69843 -0.00001 0.00000 0.00042 0.00042 1.69885 A13 2.02369 0.00000 0.00000 0.00007 0.00007 2.02376 A14 1.64368 0.00000 0.00000 0.00094 0.00094 1.64462 A15 1.73621 0.00000 0.00000 -0.00017 -0.00017 1.73604 A16 2.06894 0.00000 0.00000 -0.00010 -0.00010 2.06884 A17 2.09026 0.00000 0.00000 -0.00003 -0.00003 2.09023 A18 2.09669 0.00000 0.00000 0.00008 0.00008 2.09677 A19 1.92278 0.00000 0.00000 -0.00020 -0.00020 1.92258 A20 1.88597 0.00000 0.00000 0.00021 0.00021 1.88618 A21 1.96914 0.00000 0.00000 0.00004 0.00004 1.96918 A22 1.83827 0.00000 0.00000 -0.00014 -0.00014 1.83813 A23 1.93666 0.00000 0.00000 0.00004 0.00004 1.93670 A24 1.90561 0.00000 0.00000 0.00004 0.00004 1.90564 A25 1.96923 0.00000 0.00000 -0.00005 -0.00005 1.96918 A26 1.92277 0.00000 0.00000 0.00012 0.00013 1.92289 A27 1.88592 0.00000 0.00000 -0.00016 -0.00016 1.88576 A28 1.93670 0.00000 0.00000 -0.00008 -0.00008 1.93663 A29 1.90557 0.00000 0.00000 0.00004 0.00004 1.90561 A30 1.83822 0.00000 0.00000 0.00013 0.00013 1.83836 A31 1.54538 0.00001 0.00000 0.00135 0.00135 1.54673 A32 1.86815 0.00000 0.00000 0.00053 0.00053 1.86868 A33 1.78555 -0.00003 0.00000 -0.00123 -0.00123 1.78432 A34 2.22121 -0.00001 0.00000 -0.00066 -0.00066 2.22055 A35 2.03245 0.00000 0.00000 0.00015 0.00015 2.03260 A36 1.90157 0.00002 0.00000 0.00005 0.00005 1.90162 A37 1.86858 0.00000 0.00000 -0.00050 -0.00050 1.86809 A38 1.54615 0.00000 0.00000 -0.00081 -0.00081 1.54534 A39 1.78515 -0.00002 0.00000 0.00013 0.00013 1.78528 A40 2.22067 0.00000 0.00000 0.00057 0.00057 2.22125 A41 1.90169 0.00000 0.00000 -0.00025 -0.00025 1.90144 A42 2.03238 0.00000 0.00000 0.00037 0.00037 2.03276 A43 1.84766 -0.00003 0.00000 -0.00065 -0.00065 1.84701 A44 1.84749 0.00000 0.00000 -0.00024 -0.00024 1.84725 A45 1.87272 0.00001 0.00000 -0.00015 -0.00015 1.87256 A46 1.91784 0.00002 0.00000 0.00015 0.00015 1.91799 A47 1.91240 -0.00002 0.00000 -0.00035 -0.00035 1.91205 A48 1.91794 -0.00001 0.00000 -0.00003 -0.00003 1.91791 A49 1.91212 0.00000 0.00000 0.00022 0.00023 1.91235 A50 1.92995 0.00000 0.00000 0.00015 0.00015 1.93009 D1 -0.58128 0.00000 0.00000 0.00095 0.00095 -0.58033 D2 2.98728 0.00000 0.00000 -0.00035 -0.00035 2.98693 D3 1.15231 0.00000 0.00000 -0.00031 -0.00031 1.15200 D4 2.80995 0.00000 0.00000 0.00087 0.00087 2.81082 D5 0.09532 0.00000 0.00000 -0.00043 -0.00043 0.09489 D6 -1.73965 0.00000 0.00000 -0.00039 -0.00039 -1.74003 D7 0.00015 0.00000 0.00000 0.00025 0.00025 0.00040 D8 -2.89299 0.00000 0.00000 0.00047 0.00047 -2.89252 D9 2.89306 0.00000 0.00000 0.00031 0.00031 2.89337 D10 -0.00008 0.00000 0.00000 0.00053 0.00053 0.00045 D11 2.72588 0.00000 0.00000 -0.00323 -0.00323 2.72265 D12 -1.55759 0.00000 0.00000 -0.00338 -0.00338 -1.56096 D13 0.55094 0.00000 0.00000 -0.00316 -0.00316 0.54777 D14 -0.83029 0.00000 0.00000 -0.00194 -0.00194 -0.83222 D15 1.16943 0.00000 0.00000 -0.00209 -0.00209 1.16735 D16 -3.00523 0.00000 0.00000 -0.00187 -0.00187 -3.00710 D17 0.96147 0.00000 0.00000 -0.00190 -0.00190 0.95957 D18 2.96119 0.00000 0.00000 -0.00205 -0.00205 2.95914 D19 -1.21348 0.00000 0.00000 -0.00183 -0.00183 -1.21531 D20 -0.99607 0.00000 0.00000 -0.00162 -0.00162 -0.99768 D21 3.04046 0.00000 0.00000 -0.00182 -0.00182 3.03864 D22 1.00225 -0.00001 0.00000 -0.00202 -0.00202 1.00023 D23 1.12747 0.00000 0.00000 -0.00136 -0.00136 1.12610 D24 -1.11920 0.00000 0.00000 -0.00157 -0.00157 -1.12076 D25 3.12578 -0.00001 0.00000 -0.00177 -0.00177 3.12401 D26 -3.11026 0.00000 0.00000 -0.00156 -0.00156 -3.11182 D27 0.92626 0.00000 0.00000 -0.00176 -0.00176 0.92450 D28 -1.11194 -0.00001 0.00000 -0.00196 -0.00196 -1.11390 D29 0.58079 0.00000 0.00000 0.00075 0.00075 0.58155 D30 -2.81019 0.00000 0.00000 0.00051 0.00051 -2.80968 D31 -2.98701 0.00000 0.00000 -0.00054 -0.00054 -2.98755 D32 -0.09481 0.00000 0.00000 -0.00078 -0.00078 -0.09559 D33 -1.15217 0.00000 0.00000 -0.00053 -0.00053 -1.15270 D34 1.74003 0.00000 0.00000 -0.00077 -0.00077 1.73926 D35 -0.55016 0.00000 0.00000 -0.00298 -0.00298 -0.55314 D36 -2.72522 0.00000 0.00000 -0.00293 -0.00293 -2.72815 D37 1.55834 0.00000 0.00000 -0.00307 -0.00307 1.55527 D38 3.00524 0.00000 0.00000 -0.00167 -0.00168 3.00357 D39 0.83019 0.00000 0.00000 -0.00163 -0.00163 0.82855 D40 -1.16945 0.00000 0.00000 -0.00176 -0.00176 -1.17121 D41 1.21351 0.00000 0.00000 -0.00198 -0.00198 1.21153 D42 -0.96155 0.00000 0.00000 -0.00193 -0.00193 -0.96348 D43 -2.96118 0.00000 0.00000 -0.00207 -0.00207 -2.96325 D44 -3.03953 0.00000 0.00000 -0.00154 -0.00154 -3.04107 D45 0.99680 0.00000 0.00000 -0.00145 -0.00145 0.99535 D46 -1.00140 -0.00001 0.00000 -0.00117 -0.00117 -1.00257 D47 1.12012 -0.00001 0.00000 -0.00137 -0.00137 1.11876 D48 -1.12673 0.00000 0.00000 -0.00128 -0.00128 -1.12801 D49 -3.12493 -0.00001 0.00000 -0.00100 -0.00100 -3.12593 D50 -0.92528 -0.00001 0.00000 -0.00163 -0.00163 -0.92691 D51 3.11104 0.00000 0.00000 -0.00154 -0.00154 3.10951 D52 1.11285 -0.00001 0.00000 -0.00126 -0.00126 1.11159 D53 -0.00044 0.00000 0.00000 0.00389 0.00389 0.00345 D54 2.16698 0.00000 0.00000 0.00396 0.00396 2.17094 D55 -2.09770 0.00000 0.00000 0.00410 0.00410 -2.09359 D56 -2.16778 0.00000 0.00000 0.00409 0.00409 -2.16369 D57 -0.00036 0.00000 0.00000 0.00416 0.00416 0.00380 D58 2.01815 0.00000 0.00000 0.00430 0.00430 2.02245 D59 2.09684 0.00000 0.00000 0.00421 0.00421 2.10105 D60 -2.01892 0.00000 0.00000 0.00428 0.00427 -2.01465 D61 -0.00041 0.00000 0.00000 0.00442 0.00442 0.00400 D62 -0.00040 0.00000 0.00000 0.00176 0.00176 0.00136 D63 1.77266 0.00001 0.00000 0.00052 0.00052 1.77317 D64 -1.91886 0.00002 0.00000 0.00195 0.00195 -1.91690 D65 -1.77230 -0.00001 0.00000 -0.00019 -0.00019 -1.77249 D66 0.00075 -0.00001 0.00000 -0.00143 -0.00143 -0.00068 D67 2.59242 0.00001 0.00000 0.00001 0.00001 2.59243 D68 1.91826 -0.00002 0.00000 0.00062 0.00062 1.91888 D69 -2.59187 -0.00002 0.00000 -0.00062 -0.00062 -2.59249 D70 -0.00020 -0.00001 0.00000 0.00082 0.00082 0.00062 D71 2.15924 0.00000 0.00000 0.00144 0.00144 2.16068 D72 -2.47360 0.00000 0.00000 0.00240 0.00240 -2.47120 D73 0.18568 0.00001 0.00000 0.00140 0.00140 0.18708 D74 -2.15923 0.00000 0.00000 -0.00220 -0.00220 -2.16143 D75 -0.18532 -0.00001 0.00000 -0.00279 -0.00279 -0.18811 D76 2.47295 0.00000 0.00000 -0.00143 -0.00143 2.47152 D77 -0.29879 -0.00001 0.00000 -0.00315 -0.00315 -0.30194 D78 1.78589 -0.00001 0.00000 -0.00319 -0.00319 1.78270 D79 -2.37346 -0.00001 0.00000 -0.00314 -0.00314 -2.37660 D80 0.29865 0.00001 0.00000 0.00369 0.00369 0.30234 D81 -1.78597 -0.00001 0.00000 0.00362 0.00362 -1.78235 D82 2.37350 0.00000 0.00000 0.00331 0.00331 2.37681 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007583 0.001800 NO RMS Displacement 0.001718 0.001200 NO Predicted change in Energy=-1.955886D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785764 0.705351 1.529591 2 6 0 1.108609 1.366536 0.358867 3 6 0 1.107114 -1.366254 0.357336 4 6 0 0.784726 -0.706086 1.528813 5 1 0 0.319526 1.244867 2.350131 6 1 0 0.317323 -1.245804 2.348551 7 6 0 2.115079 0.778968 -0.608535 8 1 0 1.941622 1.171115 -1.619712 9 1 0 3.112702 1.140911 -0.324040 10 6 0 2.116131 -0.778693 -0.607430 11 1 0 1.947046 -1.172416 -1.618699 12 1 0 3.113107 -1.138849 -0.318425 13 1 0 0.969217 -2.445105 0.304230 14 1 0 0.971695 2.445575 0.306927 15 6 0 -0.716203 -0.690766 -0.871860 16 1 0 -0.388071 -1.343930 -1.668838 17 6 0 -0.716994 0.692639 -0.870301 18 1 0 -0.389250 1.348553 -1.665136 19 8 0 -1.780008 -1.144696 -0.095698 20 8 0 -1.780870 1.143348 -0.092438 21 6 0 -2.578866 -0.001142 0.173475 22 1 0 -3.467332 -0.000432 -0.482743 23 1 0 -2.877783 -0.002890 1.225389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382747 0.000000 3 C 2.401873 2.732791 0.000000 4 C 1.411437 2.401965 1.382793 0.000000 5 H 1.087080 2.145364 3.377793 2.167301 0.000000 6 H 2.167288 3.377764 2.145510 1.087074 2.490672 7 C 2.518746 1.514624 2.559469 2.922924 3.492103 8 H 3.386894 2.155661 3.323155 3.843891 4.289090 9 H 3.006709 2.129238 3.282154 3.501990 3.868311 10 C 2.922178 2.559460 1.514634 2.518223 4.008710 11 H 3.845298 3.325661 2.155870 3.387519 4.923789 12 H 3.497536 3.279281 2.128937 3.003487 4.539536 13 H 3.385341 3.814580 1.088924 2.134907 4.268923 14 H 2.134914 1.088930 3.814567 3.385400 2.457988 15 C 3.157850 3.012826 2.300368 2.831300 3.898800 16 H 3.975851 3.701117 2.518225 3.465151 4.832668 17 C 2.831594 2.301699 3.012225 3.157109 3.427902 18 H 3.464196 2.518034 3.701308 3.975057 4.078663 19 O 3.556321 3.854481 2.930836 3.067454 4.012497 20 O 3.067642 2.933015 3.852382 3.554032 3.223060 21 C 3.695798 3.937308 3.934945 3.694272 3.832891 22 H 4.757778 4.849346 4.847346 4.756501 4.890424 23 H 3.743757 4.303197 4.300195 3.741727 3.611749 6 7 8 9 10 6 H 0.000000 7 C 4.009487 0.000000 8 H 4.922088 1.098337 0.000000 9 H 4.544589 1.098722 1.746741 0.000000 10 C 3.491665 1.557662 2.203841 2.181362 0.000000 11 H 4.289575 2.203761 2.343537 2.895924 1.098304 12 H 3.865308 2.181340 2.898561 2.279766 1.098726 13 H 2.458157 3.541297 4.210008 4.224779 2.218888 14 H 4.268806 2.218779 2.505384 2.585378 3.541424 15 C 3.427432 3.200878 3.330153 4.279680 2.846010 16 H 4.080027 3.449160 3.428606 4.498703 2.777968 17 C 3.897226 2.845455 2.803354 3.894344 3.203203 18 H 4.831109 2.777139 2.338058 3.755705 3.452659 19 O 3.222323 4.374379 4.640703 5.405067 3.946609 20 O 4.008601 3.946840 4.023715 4.899050 4.375622 21 C 3.829889 4.822161 5.002452 5.826299 4.822593 22 H 4.887821 5.637962 5.649957 6.680172 5.638821 23 H 3.607634 5.376174 5.718352 6.292449 5.375897 11 12 13 14 15 11 H 0.000000 12 H 1.746866 0.000000 13 H 2.504704 2.586556 0.000000 14 H 4.212980 4.221943 4.890681 0.000000 15 C 2.807606 3.894957 2.702135 3.751689 0.000000 16 H 2.341944 3.758181 2.635870 4.484748 1.081419 17 C 3.337010 4.281190 3.750768 2.703760 1.383406 18 H 3.437400 4.501922 4.485050 2.635273 2.212466 19 O 4.026317 4.898185 3.067448 4.541367 1.392897 20 O 4.646460 5.404674 4.538426 3.071140 2.259421 21 C 5.006761 5.825367 4.310330 4.314014 2.244509 22 H 5.655036 6.680208 5.126277 5.129473 2.862985 23 H 5.721503 6.290034 4.648908 4.653711 3.089345 16 17 18 19 20 16 H 0.000000 17 C 2.212118 0.000000 18 H 2.692486 1.081389 0.000000 19 O 2.109965 2.259603 3.257857 0.000000 20 O 3.257526 1.392853 2.109998 2.288046 0.000000 21 C 3.161768 2.244408 3.161738 1.420684 1.420340 22 H 3.562816 2.862676 3.562640 2.075140 2.074784 23 H 4.046430 3.089447 4.046520 2.062547 2.062462 21 22 23 21 C 0.000000 22 H 1.104533 0.000000 23 H 1.093562 1.807011 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 0.814462 0.706926 1.466265 2 6 0 1.104090 1.366592 0.286034 3 6 0 1.101657 -1.366197 0.287843 4 6 0 0.812941 -0.704510 1.467220 5 1 0 0.371932 1.247592 2.299084 6 1 0 0.368869 -1.243078 2.300572 7 6 0 2.082441 0.777503 -0.708898 8 1 0 1.880418 1.168502 -1.715203 9 1 0 3.087871 1.139426 -0.453334 10 6 0 2.083014 -0.780155 -0.705944 11 1 0 1.885101 -1.175027 -1.711518 12 1 0 3.087690 -1.140326 -0.444981 13 1 0 0.961952 -2.445060 0.239983 14 1 0 0.966106 2.445618 0.236707 15 6 0 -0.755668 -0.691521 -0.889803 16 1 0 -0.450554 -1.345758 -1.695003 17 6 0 -0.755961 0.691885 -0.889891 18 1 0 -0.450746 1.346728 -1.694519 19 8 0 -1.797111 -1.144137 -0.083146 20 8 0 -1.797131 1.143909 -0.082624 21 6 0 -2.587615 0.000027 0.207262 22 1 0 -3.494388 0.000272 -0.423417 23 1 0 -2.856487 -0.000354 1.267255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534718 0.9990571 0.9274271 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 649.1478411189 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: "H:\y3com\exercise (2)\E2endoTS631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000581 0.000052 0.000175 Ang= 0.07 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) = -500.490586403 A.U. after 8 cycles NFock= 8 Conv=0.97D-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 0.000008975 0.000000637 0.000000487 2 6 -0.000008698 -0.000002793 -0.000010561 3 6 0.000010555 -0.000002104 0.000012102 4 6 -0.000010449 0.000001059 -0.000004195 5 1 0.000002069 -0.000000783 -0.000000038 6 1 0.000002879 -0.000001056 0.000000948 7 6 0.000003351 0.000003612 -0.000000736 8 1 0.000004802 0.000001027 -0.000001869 9 1 -0.000000795 -0.000001789 0.000004055 10 6 -0.000003108 0.000004869 -0.000001170 11 1 -0.000006623 0.000001134 -0.000000297 12 1 0.000000614 -0.000001020 -0.000006923 13 1 -0.000000936 -0.000000220 -0.000004121 14 1 0.000000757 -0.000000267 0.000004376 15 6 0.000024446 -0.000004020 -0.000026705 16 1 0.000007728 -0.000008114 0.000008049 17 6 -0.000028715 -0.000010718 0.000030360 18 1 -0.000009937 -0.000007792 -0.000006911 19 8 -0.000065590 0.000079185 -0.000000439 20 8 0.000065590 0.000083831 -0.000006819 21 6 0.000004116 -0.000128475 0.000003512 22 1 -0.000000639 -0.000018660 0.000004224 23 1 -0.000000392 0.000012458 0.000002670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128475 RMS 0.000025114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079880 RMS 0.000010168 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 --- -0.03890 0.00053 0.00200 0.00349 0.00550 Eigenvalues --- 0.01345 0.01444 0.01496 0.01604 0.02303 Eigenvalues --- 0.02427 0.02540 0.02824 0.03213 0.03529 Eigenvalues --- 0.03627 0.04080 0.04362 0.04651 0.05178 Eigenvalues --- 0.05191 0.05472 0.07083 0.07205 0.07505 Eigenvalues --- 0.07513 0.07954 0.08525 0.09178 0.09519 Eigenvalues --- 0.09606 0.10172 0.10659 0.10990 0.11804 Eigenvalues --- 0.11868 0.12663 0.14570 0.18601 0.18963 Eigenvalues --- 0.23147 0.25514 0.25840 0.25894 0.28658 Eigenvalues --- 0.29248 0.29885 0.30411 0.31511 0.31912 Eigenvalues --- 0.31978 0.32756 0.33976 0.35267 0.35273 Eigenvalues --- 0.35973 0.36064 0.37319 0.38794 0.39096 Eigenvalues --- 0.41570 0.41603 0.43838 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56472 0.55833 0.17548 -0.17450 -0.15437 D76 R18 D29 D1 D13 1 0.15299 -0.12344 -0.11832 0.11706 -0.11209 RFO step: Lambda0=2.752189449D-11 Lambda=-2.63728707D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131220 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61301 0.00000 0.00000 0.00005 0.00005 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86222 0.00000 0.00000 0.00001 0.00001 2.86224 R5 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R6 4.34958 0.00000 0.00000 -0.00131 -0.00131 4.34827 R7 2.61310 0.00000 0.00000 -0.00005 -0.00005 2.61305 R8 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R9 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R10 4.34707 0.00000 0.00000 0.00140 0.00140 4.34847 R11 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R12 2.07556 0.00000 0.00000 -0.00003 -0.00003 2.07553 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94356 R15 2.07549 0.00000 0.00000 0.00003 0.00003 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04359 0.00000 0.00000 -0.00003 -0.00003 2.04355 R18 2.61426 0.00000 0.00000 -0.00001 -0.00001 2.61424 R19 2.63219 0.00001 0.00000 -0.00006 -0.00006 2.63213 R20 2.04353 0.00000 0.00000 0.00003 0.00003 2.04356 R21 2.63211 -0.00001 0.00000 0.00002 0.00002 2.63213 R22 2.68470 -0.00008 0.00000 -0.00030 -0.00030 2.68441 R23 2.68405 0.00008 0.00000 0.00033 0.00033 2.68438 R24 2.08727 0.00000 0.00000 -0.00001 -0.00001 2.08726 R25 2.06653 0.00000 0.00000 0.00001 0.00001 2.06654 A1 2.06903 0.00000 0.00000 -0.00009 -0.00009 2.06893 A2 2.09659 0.00000 0.00000 0.00009 0.00009 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10648 0.00000 0.00000 -0.00041 -0.00041 2.10607 A5 2.07699 0.00000 0.00000 -0.00004 -0.00004 2.07695 A6 1.69810 0.00000 0.00000 0.00043 0.00043 1.69853 A7 2.02360 0.00000 0.00000 0.00008 0.00008 2.02368 A8 1.64325 0.00000 0.00000 0.00068 0.00068 1.64393 A9 1.73648 0.00000 0.00000 -0.00023 -0.00023 1.73625 A10 2.10568 0.00000 0.00000 0.00040 0.00040 2.10607 A11 2.07692 0.00000 0.00000 0.00004 0.00004 2.07696 A12 1.69885 0.00000 0.00000 -0.00037 -0.00037 1.69848 A13 2.02376 0.00000 0.00000 -0.00007 -0.00007 2.02369 A14 1.64462 0.00000 0.00000 -0.00070 -0.00071 1.64391 A15 1.73604 0.00000 0.00000 0.00021 0.00021 1.73625 A16 2.06884 0.00000 0.00000 0.00009 0.00009 2.06894 A17 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A18 2.09677 0.00000 0.00000 -0.00009 -0.00009 2.09668 A19 1.92258 0.00000 0.00000 0.00016 0.00016 1.92274 A20 1.88618 0.00000 0.00000 -0.00021 -0.00021 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83813 0.00000 0.00000 0.00011 0.00011 1.83825 A23 1.93670 0.00000 0.00000 -0.00004 -0.00004 1.93667 A24 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A25 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A26 1.92289 0.00000 0.00000 -0.00015 -0.00015 1.92274 A27 1.88576 0.00000 0.00000 0.00021 0.00021 1.88597 A28 1.93663 0.00000 0.00000 0.00004 0.00004 1.93667 A29 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A30 1.83836 0.00000 0.00000 -0.00011 -0.00011 1.83824 A31 1.54673 0.00000 0.00000 -0.00076 -0.00076 1.54598 A32 1.86868 0.00000 0.00000 -0.00032 -0.00032 1.86836 A33 1.78432 0.00000 0.00000 0.00056 0.00056 1.78487 A34 2.22055 0.00001 0.00000 0.00036 0.00036 2.22091 A35 2.03260 0.00000 0.00000 0.00005 0.00005 2.03265 A36 1.90162 -0.00001 0.00000 -0.00006 -0.00006 1.90156 A37 1.86809 0.00000 0.00000 0.00032 0.00031 1.86840 A38 1.54534 0.00001 0.00000 0.00071 0.00071 1.54605 A39 1.78528 -0.00001 0.00000 -0.00042 -0.00042 1.78486 A40 2.22125 -0.00001 0.00000 -0.00036 -0.00036 2.22089 A41 1.90144 0.00001 0.00000 0.00010 0.00010 1.90155 A42 2.03276 0.00000 0.00000 -0.00012 -0.00012 2.03263 A43 1.84701 0.00002 0.00000 0.00019 0.00019 1.84719 A44 1.84725 -0.00002 0.00000 -0.00004 -0.00005 1.84721 A45 1.87256 0.00000 0.00000 0.00003 0.00003 1.87259 A46 1.91799 -0.00002 0.00000 -0.00004 -0.00004 1.91795 A47 1.91205 0.00001 0.00000 0.00015 0.00015 1.91220 A48 1.91791 0.00002 0.00000 0.00004 0.00004 1.91795 A49 1.91235 -0.00001 0.00000 -0.00013 -0.00013 1.91221 A50 1.93009 0.00000 0.00000 -0.00004 -0.00004 1.93006 D1 -0.58033 0.00000 0.00000 -0.00065 -0.00065 -0.58098 D2 2.98693 0.00000 0.00000 0.00031 0.00031 2.98724 D3 1.15200 0.00000 0.00000 0.00033 0.00033 1.15234 D4 2.81082 0.00000 0.00000 -0.00064 -0.00064 2.81018 D5 0.09489 0.00000 0.00000 0.00033 0.00033 0.09522 D6 -1.74003 0.00000 0.00000 0.00035 0.00035 -1.73969 D7 0.00040 0.00000 0.00000 -0.00037 -0.00037 0.00003 D8 -2.89252 0.00000 0.00000 -0.00044 -0.00044 -2.89296 D9 2.89337 0.00000 0.00000 -0.00037 -0.00037 2.89300 D10 0.00045 0.00000 0.00000 -0.00044 -0.00044 0.00001 D11 2.72265 0.00000 0.00000 0.00278 0.00278 2.72543 D12 -1.56096 0.00000 0.00000 0.00288 0.00288 -1.55808 D13 0.54777 0.00000 0.00000 0.00271 0.00271 0.55048 D14 -0.83222 0.00000 0.00000 0.00182 0.00182 -0.83040 D15 1.16735 0.00000 0.00000 0.00192 0.00192 1.16927 D16 -3.00710 0.00000 0.00000 0.00175 0.00175 -3.00536 D17 0.95957 0.00000 0.00000 0.00193 0.00193 0.96149 D18 2.95914 0.00000 0.00000 0.00202 0.00202 2.96116 D19 -1.21531 0.00000 0.00000 0.00185 0.00185 -1.21346 D20 -0.99768 0.00000 0.00000 0.00120 0.00120 -0.99648 D21 3.03864 0.00000 0.00000 0.00125 0.00125 3.03989 D22 1.00023 0.00001 0.00000 0.00125 0.00125 1.00148 D23 1.12610 0.00000 0.00000 0.00099 0.00099 1.12709 D24 -1.12076 0.00000 0.00000 0.00104 0.00104 -1.11972 D25 3.12401 0.00001 0.00000 0.00104 0.00104 3.12505 D26 -3.11182 0.00000 0.00000 0.00118 0.00118 -3.11064 D27 0.92450 0.00000 0.00000 0.00124 0.00123 0.92574 D28 -1.11390 0.00001 0.00000 0.00123 0.00123 -1.11267 D29 0.58155 0.00000 0.00000 -0.00061 -0.00061 0.58093 D30 -2.80968 0.00000 0.00000 -0.00052 -0.00052 -2.81020 D31 -2.98755 0.00000 0.00000 0.00034 0.00034 -2.98722 D32 -0.09559 0.00000 0.00000 0.00042 0.00042 -0.09517 D33 -1.15270 0.00000 0.00000 0.00037 0.00037 -1.15234 D34 1.73926 0.00000 0.00000 0.00045 0.00045 1.73971 D35 -0.55314 0.00000 0.00000 0.00267 0.00267 -0.55047 D36 -2.72815 0.00000 0.00000 0.00273 0.00273 -2.72542 D37 1.55527 0.00000 0.00000 0.00283 0.00283 1.55809 D38 3.00357 0.00000 0.00000 0.00173 0.00173 3.00530 D39 0.82855 0.00000 0.00000 0.00179 0.00179 0.83034 D40 -1.17121 0.00000 0.00000 0.00188 0.00188 -1.16933 D41 1.21153 0.00000 0.00000 0.00187 0.00187 1.21340 D42 -0.96348 0.00000 0.00000 0.00193 0.00193 -0.96155 D43 -2.96325 0.00000 0.00000 0.00203 0.00203 -2.96122 D44 -3.04107 0.00000 0.00000 0.00121 0.00121 -3.03986 D45 0.99535 0.00000 0.00000 0.00118 0.00118 0.99652 D46 -1.00257 0.00001 0.00000 0.00113 0.00113 -1.00145 D47 1.11876 0.00000 0.00000 0.00100 0.00100 1.11976 D48 -1.12801 0.00000 0.00000 0.00097 0.00097 -1.12704 D49 -3.12593 0.00001 0.00000 0.00092 0.00092 -3.12501 D50 -0.92691 0.00000 0.00000 0.00120 0.00120 -0.92571 D51 3.10951 0.00000 0.00000 0.00117 0.00117 3.11068 D52 1.11159 0.00001 0.00000 0.00112 0.00112 1.11271 D53 0.00345 0.00000 0.00000 -0.00345 -0.00345 0.00000 D54 2.17094 0.00000 0.00000 -0.00361 -0.00361 2.16733 D55 -2.09359 0.00000 0.00000 -0.00372 -0.00372 -2.09731 D56 -2.16369 0.00000 0.00000 -0.00363 -0.00363 -2.16732 D57 0.00380 0.00000 0.00000 -0.00379 -0.00379 0.00001 D58 2.02245 0.00000 0.00000 -0.00390 -0.00390 2.01855 D59 2.10105 0.00000 0.00000 -0.00373 -0.00373 2.09732 D60 -2.01465 0.00000 0.00000 -0.00389 -0.00390 -2.01854 D61 0.00400 0.00000 0.00000 -0.00400 -0.00400 0.00000 D62 0.00136 0.00000 0.00000 -0.00138 -0.00138 -0.00002 D63 1.77317 0.00001 0.00000 -0.00034 -0.00034 1.77284 D64 -1.91690 0.00001 0.00000 -0.00109 -0.00109 -1.91800 D65 -1.77249 0.00000 0.00000 -0.00027 -0.00027 -1.77276 D66 -0.00068 0.00001 0.00000 0.00078 0.00078 0.00009 D67 2.59243 0.00001 0.00000 0.00002 0.00002 2.59245 D68 1.91888 0.00000 0.00000 -0.00092 -0.00092 1.91796 D69 -2.59249 0.00001 0.00000 0.00012 0.00012 -2.59237 D70 0.00062 0.00001 0.00000 -0.00063 -0.00063 -0.00002 D71 2.16068 0.00000 0.00000 0.00005 0.00005 2.16073 D72 -2.47120 0.00000 0.00000 -0.00052 -0.00052 -2.47172 D73 0.18708 0.00000 0.00000 0.00017 0.00017 0.18725 D74 -2.16143 0.00000 0.00000 0.00069 0.00069 -2.16074 D75 -0.18811 0.00000 0.00000 0.00089 0.00089 -0.18723 D76 2.47152 0.00000 0.00000 0.00013 0.00013 2.47165 D77 -0.30194 0.00000 0.00000 0.00038 0.00038 -0.30156 D78 1.78270 0.00001 0.00000 0.00042 0.00042 1.78312 D79 -2.37660 0.00001 0.00000 0.00044 0.00044 -2.37616 D80 0.30234 0.00000 0.00000 -0.00079 -0.00079 0.30155 D81 -1.78235 0.00001 0.00000 -0.00078 -0.00078 -1.78313 D82 2.37681 0.00001 0.00000 -0.00067 -0.00067 2.37614 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006340 0.001800 NO RMS Displacement 0.001312 0.001200 NO Predicted change in Energy=-1.318515D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785082 0.705167 1.529481 2 6 0 1.107619 1.366362 0.358648 3 6 0 1.108024 -1.366427 0.357551 4 6 0 0.785272 -0.706271 1.528904 5 1 0 0.318203 1.244391 2.349846 6 1 0 0.318531 -1.246293 2.348824 7 6 0 2.115495 0.779338 -0.607630 8 1 0 1.944215 1.172655 -1.618705 9 1 0 3.112730 1.140416 -0.320685 10 6 0 2.115725 -0.778325 -0.608253 11 1 0 1.944567 -1.170885 -1.619643 12 1 0 3.113067 -1.139337 -0.321592 13 1 0 0.970746 -2.445365 0.304568 14 1 0 0.970067 2.445310 0.306566 15 6 0 -0.716517 -0.691434 -0.871493 16 1 0 -0.388405 -1.345618 -1.667618 17 6 0 -0.716653 0.691964 -0.870919 18 1 0 -0.388739 1.346854 -1.666549 19 8 0 -1.780402 -1.144212 -0.094826 20 8 0 -1.780646 1.143873 -0.093891 21 6 0 -2.578820 -0.000356 0.173542 22 1 0 -3.467585 -0.000178 -0.482263 23 1 0 -2.877290 -0.000828 1.225590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401918 2.732789 0.000000 4 C 1.411438 2.401919 1.382766 0.000000 5 H 1.087077 2.145442 3.377784 2.167298 0.000000 6 H 2.167300 3.377784 2.145437 1.087078 2.490683 7 C 2.518480 1.514630 2.559468 2.922551 3.491875 8 H 3.387212 2.155769 3.324416 3.844601 4.289342 9 H 3.005079 2.129088 3.280718 3.499757 3.866772 10 C 2.922544 2.559464 1.514629 2.518479 4.009091 11 H 3.844601 3.324416 2.155768 3.387209 4.922952 12 H 3.499739 3.280712 2.129085 3.005081 4.542025 13 H 3.385371 3.814567 1.088926 2.134912 4.268872 14 H 2.134910 1.088927 3.814573 3.385370 2.458074 15 C 3.157526 3.012515 2.301112 2.831519 3.898088 16 H 3.975454 3.701173 2.518143 3.464685 4.831921 17 C 2.831484 2.301004 3.012567 3.157530 3.427744 18 H 3.464711 2.518112 3.701239 3.975493 4.079422 19 O 3.555317 3.853477 2.932069 3.067732 4.010734 20 O 3.067696 2.931956 3.853546 3.555338 3.222905 21 C 3.694884 3.935990 3.936092 3.694921 3.831245 22 H 4.757079 4.848408 4.848517 4.757116 4.888965 23 H 3.742158 4.301198 4.301288 3.742194 3.609113 6 7 8 9 10 6 H 0.000000 7 C 4.009099 0.000000 8 H 4.922951 1.098321 0.000000 9 H 4.542049 1.098724 1.746804 0.000000 10 C 3.491877 1.557663 2.203804 2.181349 0.000000 11 H 4.289337 2.203805 2.343541 2.897242 1.098321 12 H 3.866780 2.181348 2.897244 2.279753 1.098724 13 H 2.458077 3.541365 4.211495 4.223371 2.218838 14 H 4.268870 2.218833 2.505051 2.585961 3.541362 15 C 3.427775 3.202043 3.333563 4.280444 2.845776 16 H 4.079391 3.450874 3.432960 4.500283 2.777543 17 C 3.898102 2.845701 2.805435 3.894617 3.202048 18 H 4.831962 2.777511 2.339937 3.756894 3.450901 19 O 3.222944 4.375045 4.643581 5.404931 3.946807 20 O 4.010772 3.946736 4.024981 4.898630 4.375056 21 C 3.831299 4.822317 5.004592 5.825750 4.822363 22 H 4.889022 5.638629 5.652841 6.680390 5.638682 23 H 3.609170 5.375617 5.719614 6.290767 5.375656 11 12 13 14 15 11 H 0.000000 12 H 1.746803 0.000000 13 H 2.505038 2.585986 0.000000 14 H 4.211508 4.223354 4.890676 0.000000 15 C 2.805525 3.894704 2.703009 3.751207 0.000000 16 H 2.339999 3.756946 2.635575 4.484862 1.081402 17 C 3.333600 4.280441 3.751257 2.702909 1.383398 18 H 3.433006 4.500300 4.484912 2.635553 2.212277 19 O 4.025068 4.898722 3.069419 4.539919 1.392864 20 O 4.643623 5.404934 4.539995 3.069288 2.259510 21 C 5.004666 5.825805 4.312152 4.312028 2.244517 22 H 5.652927 6.680455 5.128044 5.127906 2.863164 23 H 5.719676 6.290815 4.650960 4.650845 3.089278 16 17 18 19 20 16 H 0.000000 17 C 2.212288 0.000000 18 H 2.692473 1.081404 0.000000 19 O 2.109951 2.259518 3.257675 0.000000 20 O 3.257686 1.392866 2.109943 2.288085 0.000000 21 C 3.161885 2.244520 3.161861 1.420527 1.420515 22 H 3.563232 2.863170 3.563190 2.074972 2.074958 23 H 4.046439 3.089283 4.046431 2.062521 2.062522 21 22 23 21 C 0.000000 22 H 1.104529 0.000000 23 H 1.093568 1.806990 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 0.813699 0.705656 1.466784 2 6 0 1.102812 1.366383 0.286991 3 6 0 1.102927 -1.366406 0.286904 4 6 0 0.813739 -0.705782 1.466731 5 1 0 0.370432 1.245233 2.299916 6 1 0 0.370495 -1.245450 2.299816 7 6 0 2.082695 0.778894 -0.707388 8 1 0 1.882717 1.171855 -1.713320 9 1 0 3.087735 1.139975 -0.449104 10 6 0 2.082760 -0.778768 -0.707435 11 1 0 1.882822 -1.171686 -1.713392 12 1 0 3.087830 -1.139779 -0.449169 13 1 0 0.964094 -2.445350 0.238257 14 1 0 0.963935 2.445326 0.238446 15 6 0 -0.755823 -0.691677 -0.889914 16 1 0 -0.450587 -1.346191 -1.694819 17 6 0 -0.755812 0.691721 -0.889854 18 1 0 -0.450636 1.346282 -1.694746 19 8 0 -1.797193 -1.144055 -0.083085 20 8 0 -1.797193 1.144030 -0.082997 21 6 0 -2.587533 -0.000016 0.207493 22 1 0 -3.494621 0.000013 -0.422726 23 1 0 -2.855911 -0.000066 1.267618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534242 0.9990427 0.9274210 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 649.1444095628 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: "H:\y3com\exercise (2)\E2endoTS631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000354 -0.000005 -0.000107 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) = -500.490586540 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 -0.000000584 0.000000182 -0.000001287 2 6 0.000002107 0.000000688 0.000001892 3 6 0.000000144 -0.000000412 0.000000233 4 6 -0.000000057 0.000000282 -0.000000695 5 1 0.000001035 0.000000065 -0.000000133 6 1 0.000001334 0.000000289 -0.000000077 7 6 -0.000000041 -0.000000873 -0.000001215 8 1 -0.000000933 -0.000000199 -0.000001091 9 1 -0.000000198 -0.000000150 -0.000001454 10 6 -0.000000821 0.000000297 -0.000001511 11 1 -0.000001051 0.000000230 -0.000001070 12 1 -0.000000271 -0.000000041 -0.000001679 13 1 0.000000830 -0.000000207 0.000000556 14 1 0.000000090 0.000000020 -0.000000073 15 6 -0.000003957 0.000001025 0.000000328 16 1 -0.000001808 -0.000000038 -0.000000067 17 6 -0.000005013 -0.000002364 -0.000000632 18 1 0.000000147 -0.000000302 0.000000686 19 8 0.000003498 0.000001418 -0.000000288 20 8 0.000001636 0.000003395 0.000002339 21 6 0.000003779 -0.000002824 0.000000419 22 1 -0.000000520 -0.000001108 0.000002771 23 1 0.000000653 0.000000625 0.000002046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005013 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005468 RMS 0.000000841 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 --- -0.03885 0.00054 0.00198 0.00346 0.00546 Eigenvalues --- 0.01345 0.01443 0.01496 0.01604 0.02302 Eigenvalues --- 0.02432 0.02543 0.02814 0.03211 0.03523 Eigenvalues --- 0.03627 0.04079 0.04362 0.04649 0.05169 Eigenvalues --- 0.05191 0.05469 0.06994 0.07205 0.07498 Eigenvalues --- 0.07507 0.07957 0.08524 0.09170 0.09524 Eigenvalues --- 0.09617 0.10190 0.10659 0.10993 0.11804 Eigenvalues --- 0.11868 0.12666 0.14570 0.18602 0.18950 Eigenvalues --- 0.23133 0.25512 0.25861 0.25894 0.28658 Eigenvalues --- 0.29255 0.29885 0.30411 0.31511 0.31912 Eigenvalues --- 0.31976 0.32761 0.33981 0.35267 0.35273 Eigenvalues --- 0.35973 0.36065 0.37349 0.38794 0.39102 Eigenvalues --- 0.41570 0.41609 0.43838 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56483 0.55803 0.17571 -0.17444 -0.15353 D76 R18 D29 D1 D35 1 0.15200 -0.12327 -0.11871 0.11685 0.11260 RFO step: Lambda0=1.019211694D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 2.66723 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 4.34827 0.00000 0.00000 0.00004 0.00004 4.34830 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R8 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34847 0.00000 0.00000 -0.00009 -0.00009 4.34838 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 2.94356 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 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R19 2.63213 -0.00001 0.00000 -0.00001 -0.00001 2.63212 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63213 R22 2.68441 0.00000 0.00000 -0.00001 -0.00001 2.68440 R23 2.68438 0.00000 0.00000 0.00001 0.00001 2.68439 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 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 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 1.69853 0.00000 0.00000 -0.00002 -0.00002 1.69851 A7 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A8 1.64393 0.00000 0.00000 0.00001 0.00001 1.64393 A9 1.73625 0.00000 0.00000 0.00001 0.00001 1.73625 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 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A13 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A14 1.64391 0.00000 0.00000 0.00001 0.00001 1.64393 A15 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A16 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 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 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A22 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93667 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 1.96918 A26 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A27 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A28 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A29 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.54598 0.00000 0.00000 0.00005 0.00005 1.54603 A32 1.86836 0.00000 0.00000 0.00001 0.00001 1.86837 A33 1.78487 0.00000 0.00000 -0.00002 -0.00002 1.78485 A34 2.22091 0.00000 0.00000 -0.00001 -0.00001 2.22090 A35 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A36 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A37 1.86840 0.00000 0.00000 -0.00001 -0.00001 1.86839 A38 1.54605 0.00000 0.00000 0.00000 0.00000 1.54604 A39 1.78486 0.00000 0.00000 -0.00002 -0.00002 1.78484 A40 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A41 1.90155 0.00000 0.00000 0.00001 0.00001 1.90155 A42 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A43 1.84719 0.00000 0.00000 0.00001 0.00001 1.84720 A44 1.84721 0.00000 0.00000 0.00000 0.00000 1.84720 A45 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A48 1.91795 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A50 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 D1 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58097 D2 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D3 1.15234 0.00000 0.00000 0.00001 0.00001 1.15234 D4 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D5 0.09522 0.00000 0.00000 -0.00001 -0.00001 0.09520 D6 -1.73969 0.00000 0.00000 -0.00001 -0.00001 -1.73969 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D8 -2.89296 0.00000 0.00000 -0.00002 -0.00002 -2.89298 D9 2.89300 0.00000 0.00000 -0.00001 -0.00001 2.89299 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.72543 0.00000 0.00000 0.00000 0.00000 2.72543 D12 -1.55808 0.00000 0.00000 0.00000 0.00000 -1.55808 D13 0.55048 0.00000 0.00000 0.00000 0.00000 0.55048 D14 -0.83040 0.00000 0.00000 0.00002 0.00002 -0.83039 D15 1.16927 0.00000 0.00000 0.00002 0.00002 1.16928 D16 -3.00536 0.00000 0.00000 0.00002 0.00002 -3.00534 D17 0.96149 0.00000 0.00000 0.00003 0.00003 0.96152 D18 2.96116 0.00000 0.00000 0.00003 0.00003 2.96119 D19 -1.21346 0.00000 0.00000 0.00003 0.00003 -1.21343 D20 -0.99648 0.00000 0.00000 -0.00001 -0.00001 -0.99650 D21 3.03989 0.00000 0.00000 -0.00001 -0.00001 3.03988 D22 1.00148 0.00000 0.00000 -0.00002 -0.00002 1.00147 D23 1.12709 0.00000 0.00000 -0.00001 -0.00001 1.12707 D24 -1.11972 0.00000 0.00000 -0.00001 -0.00001 -1.11974 D25 3.12505 0.00000 0.00000 -0.00002 -0.00002 3.12503 D26 -3.11064 0.00000 0.00000 -0.00001 -0.00001 -3.11065 D27 0.92574 0.00000 0.00000 -0.00001 -0.00001 0.92573 D28 -1.11267 0.00000 0.00000 -0.00001 -0.00001 -1.11268 D29 0.58093 0.00000 0.00000 0.00002 0.00002 0.58096 D30 -2.81020 0.00000 0.00000 0.00002 0.00002 -2.81019 D31 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98723 D32 -0.09517 0.00000 0.00000 -0.00002 -0.00002 -0.09519 D33 -1.15234 0.00000 0.00000 0.00000 0.00000 -1.15234 D34 1.73971 0.00000 0.00000 -0.00001 -0.00001 1.73970 D35 -0.55047 0.00000 0.00000 0.00000 0.00000 -0.55047 D36 -2.72542 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 0.00004 0.00004 3.00533 D39 0.83034 0.00000 0.00000 0.00004 0.00004 0.83038 D40 -1.16933 0.00000 0.00000 0.00004 0.00004 -1.16929 D41 1.21340 0.00000 0.00000 0.00002 0.00002 1.21342 D42 -0.96155 0.00000 0.00000 0.00002 0.00002 -0.96153 D43 -2.96122 0.00000 0.00000 0.00002 0.00002 -2.96120 D44 -3.03986 0.00000 0.00000 0.00000 0.00000 -3.03986 D45 0.99652 0.00000 0.00000 0.00000 0.00000 0.99652 D46 -1.00145 0.00000 0.00000 0.00000 0.00000 -1.00144 D47 1.11976 0.00000 0.00000 0.00000 0.00000 1.11976 D48 -1.12704 0.00000 0.00000 -0.00001 -0.00001 -1.12705 D49 -3.12501 0.00000 0.00000 0.00000 0.00000 -3.12501 D50 -0.92571 0.00000 0.00000 0.00000 0.00000 -0.92571 D51 3.11068 0.00000 0.00000 -0.00001 -0.00001 3.11067 D52 1.11271 0.00000 0.00000 0.00000 0.00000 1.11271 D53 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 2.16733 0.00000 0.00000 -0.00001 -0.00001 2.16732 D55 -2.09731 0.00000 0.00000 -0.00001 -0.00001 -2.09732 D56 -2.16732 0.00000 0.00000 -0.00001 -0.00001 -2.16732 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 2.01855 0.00000 0.00000 -0.00001 -0.00001 2.01855 D59 2.09732 0.00000 0.00000 -0.00001 -0.00001 2.09731 D60 -2.01854 0.00000 0.00000 -0.00001 -0.00001 -2.01855 D61 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D63 1.77284 0.00000 0.00000 -0.00001 -0.00001 1.77283 D64 -1.91800 0.00000 0.00000 0.00003 0.00003 -1.91797 D65 -1.77276 0.00000 0.00000 -0.00006 -0.00006 -1.77283 D66 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00002 D67 2.59245 0.00000 0.00000 -0.00004 -0.00004 2.59240 D68 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91794 D69 -2.59237 0.00000 0.00000 -0.00003 -0.00003 -2.59240 D70 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D71 2.16073 0.00000 0.00000 -0.00003 -0.00003 2.16070 D72 -2.47172 0.00000 0.00000 0.00001 0.00001 -2.47171 D73 0.18725 0.00000 0.00000 -0.00004 -0.00004 0.18722 D74 -2.16074 0.00000 0.00000 0.00005 0.00005 -2.16070 D75 -0.18723 0.00000 0.00000 0.00003 0.00003 -0.18720 D76 2.47165 0.00000 0.00000 0.00006 0.00006 2.47170 D77 -0.30156 0.00000 0.00000 0.00005 0.00005 -0.30151 D78 1.78312 0.00000 0.00000 0.00006 0.00006 1.78318 D79 -2.37616 0.00000 0.00000 0.00006 0.00006 -2.37610 D80 0.30155 0.00000 0.00000 -0.00005 -0.00005 0.30150 D81 -1.78313 0.00000 0.00000 -0.00006 -0.00006 -1.78318 D82 2.37614 0.00000 0.00000 -0.00004 -0.00004 2.37610 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000205 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-4.810081D-10 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(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,17) 2.301 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3011 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0983 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,20) 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) 118.5411 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.131 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7619 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6686 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.0006 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3186 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.9483 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.1901 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.4797 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.669 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.0013 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3157 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.9488 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.1893 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.4797 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5414 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.762 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1309 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.1649 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.0581 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8253 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.3237 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9629 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1841 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.8256 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.1649 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.0579 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.9629 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.184 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.3236 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.578 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.049 -DE/DX = 0.0 ! ! A33 A(3,15,19) 102.2658 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2488 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4623 -DE/DX = 0.0 ! ! A36 A(17,15,19) 108.9512 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.0516 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.5819 -DE/DX = 0.0 ! ! A39 A(2,17,20) 102.2648 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2474 -DE/DX = 0.0 ! ! A41 A(15,17,20) 108.9505 -DE/DX = 0.0 ! ! A42 A(18,17,20) 116.4613 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.8364 -DE/DX = 0.0 ! ! A44 A(17,20,21) 105.8372 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2916 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8904 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5607 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8902 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5617 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5841 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.2879 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.1562 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 66.024 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 161.0114 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.4555 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.6768 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0019 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.7543 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.7567 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.1557 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -89.2716 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 31.5402 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.5787 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.994 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.1942 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.0895 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.6621 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.526 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.0943 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.173 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 57.3807 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5773 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.1554 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0522 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2264 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.0409 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -63.7515 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.285 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -161.0128 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.1549 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.4527 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -66.0242 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 99.678 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -31.5395 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.1553 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 89.2722 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.1907 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.5749 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -66.9976 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.5229 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.0929 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.6654 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.1712 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.0966 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -57.3786 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.1575 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5747 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.0499 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.0391 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2286 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 63.7535 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0001 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.1786 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.1672 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.1781 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0004 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 115.6546 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.1675 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -115.654 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0002 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0012 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 101.5761 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -109.893 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -101.5719 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0054 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 148.5363 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 109.8909 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -148.5318 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.001 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 123.8008 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -141.6192 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 10.7287 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -123.8015 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -10.7274 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 141.6149 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -17.2781 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 102.165 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -136.1439 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 17.2777 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -102.1656 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 136.1428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785082 0.705167 1.529481 2 6 0 1.107619 1.366362 0.358648 3 6 0 1.108024 -1.366427 0.357551 4 6 0 0.785272 -0.706271 1.528904 5 1 0 0.318203 1.244391 2.349846 6 1 0 0.318531 -1.246293 2.348824 7 6 0 2.115495 0.779338 -0.607630 8 1 0 1.944215 1.172655 -1.618705 9 1 0 3.112730 1.140416 -0.320685 10 6 0 2.115725 -0.778325 -0.608253 11 1 0 1.944567 -1.170885 -1.619643 12 1 0 3.113067 -1.139337 -0.321592 13 1 0 0.970746 -2.445365 0.304568 14 1 0 0.970067 2.445310 0.306566 15 6 0 -0.716517 -0.691434 -0.871493 16 1 0 -0.388405 -1.345618 -1.667618 17 6 0 -0.716653 0.691964 -0.870919 18 1 0 -0.388739 1.346854 -1.666549 19 8 0 -1.780402 -1.144212 -0.094826 20 8 0 -1.780646 1.143873 -0.093891 21 6 0 -2.578820 -0.000356 0.173542 22 1 0 -3.467585 -0.000178 -0.482263 23 1 0 -2.877290 -0.000828 1.225590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401918 2.732789 0.000000 4 C 1.411438 2.401919 1.382766 0.000000 5 H 1.087077 2.145442 3.377784 2.167298 0.000000 6 H 2.167300 3.377784 2.145437 1.087078 2.490683 7 C 2.518480 1.514630 2.559468 2.922551 3.491875 8 H 3.387212 2.155769 3.324416 3.844601 4.289342 9 H 3.005079 2.129088 3.280718 3.499757 3.866772 10 C 2.922544 2.559464 1.514629 2.518479 4.009091 11 H 3.844601 3.324416 2.155768 3.387209 4.922952 12 H 3.499739 3.280712 2.129085 3.005081 4.542025 13 H 3.385371 3.814567 1.088926 2.134912 4.268872 14 H 2.134910 1.088927 3.814573 3.385370 2.458074 15 C 3.157526 3.012515 2.301112 2.831519 3.898088 16 H 3.975454 3.701173 2.518143 3.464685 4.831921 17 C 2.831484 2.301004 3.012567 3.157530 3.427744 18 H 3.464711 2.518112 3.701239 3.975493 4.079422 19 O 3.555317 3.853477 2.932069 3.067732 4.010734 20 O 3.067696 2.931956 3.853546 3.555338 3.222905 21 C 3.694884 3.935990 3.936092 3.694921 3.831245 22 H 4.757079 4.848408 4.848517 4.757116 4.888965 23 H 3.742158 4.301198 4.301288 3.742194 3.609113 6 7 8 9 10 6 H 0.000000 7 C 4.009099 0.000000 8 H 4.922951 1.098321 0.000000 9 H 4.542049 1.098724 1.746804 0.000000 10 C 3.491877 1.557663 2.203804 2.181349 0.000000 11 H 4.289337 2.203805 2.343541 2.897242 1.098321 12 H 3.866780 2.181348 2.897244 2.279753 1.098724 13 H 2.458077 3.541365 4.211495 4.223371 2.218838 14 H 4.268870 2.218833 2.505051 2.585961 3.541362 15 C 3.427775 3.202043 3.333563 4.280444 2.845776 16 H 4.079391 3.450874 3.432960 4.500283 2.777543 17 C 3.898102 2.845701 2.805435 3.894617 3.202048 18 H 4.831962 2.777511 2.339937 3.756894 3.450901 19 O 3.222944 4.375045 4.643581 5.404931 3.946807 20 O 4.010772 3.946736 4.024981 4.898630 4.375056 21 C 3.831299 4.822317 5.004592 5.825750 4.822363 22 H 4.889022 5.638629 5.652841 6.680390 5.638682 23 H 3.609170 5.375617 5.719614 6.290767 5.375656 11 12 13 14 15 11 H 0.000000 12 H 1.746803 0.000000 13 H 2.505038 2.585986 0.000000 14 H 4.211508 4.223354 4.890676 0.000000 15 C 2.805525 3.894704 2.703009 3.751207 0.000000 16 H 2.339999 3.756946 2.635575 4.484862 1.081402 17 C 3.333600 4.280441 3.751257 2.702909 1.383398 18 H 3.433006 4.500300 4.484912 2.635553 2.212277 19 O 4.025068 4.898722 3.069419 4.539919 1.392864 20 O 4.643623 5.404934 4.539995 3.069288 2.259510 21 C 5.004666 5.825805 4.312152 4.312028 2.244517 22 H 5.652927 6.680455 5.128044 5.127906 2.863164 23 H 5.719676 6.290815 4.650960 4.650845 3.089278 16 17 18 19 20 16 H 0.000000 17 C 2.212288 0.000000 18 H 2.692473 1.081404 0.000000 19 O 2.109951 2.259518 3.257675 0.000000 20 O 3.257686 1.392866 2.109943 2.288085 0.000000 21 C 3.161885 2.244520 3.161861 1.420527 1.420515 22 H 3.563232 2.863170 3.563190 2.074972 2.074958 23 H 4.046439 3.089283 4.046431 2.062521 2.062522 21 22 23 21 C 0.000000 22 H 1.104529 0.000000 23 H 1.093568 1.806990 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 0.813699 0.705656 1.466784 2 6 0 1.102812 1.366383 0.286991 3 6 0 1.102927 -1.366406 0.286904 4 6 0 0.813739 -0.705782 1.466731 5 1 0 0.370432 1.245233 2.299916 6 1 0 0.370495 -1.245450 2.299816 7 6 0 2.082695 0.778894 -0.707388 8 1 0 1.882717 1.171855 -1.713320 9 1 0 3.087735 1.139975 -0.449104 10 6 0 2.082760 -0.778768 -0.707435 11 1 0 1.882822 -1.171686 -1.713392 12 1 0 3.087830 -1.139779 -0.449169 13 1 0 0.964094 -2.445350 0.238257 14 1 0 0.963935 2.445326 0.238446 15 6 0 -0.755823 -0.691677 -0.889914 16 1 0 -0.450587 -1.346191 -1.694819 17 6 0 -0.755812 0.691721 -0.889854 18 1 0 -0.450636 1.346282 -1.694746 19 8 0 -1.797193 -1.144055 -0.083085 20 8 0 -1.797193 1.144030 -0.082997 21 6 0 -2.587533 -0.000016 0.207493 22 1 0 -3.494621 0.000013 -0.422726 23 1 0 -2.855911 -0.000066 1.267618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534242 0.9990427 0.9274210 ********************************************************************** 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 -0.34583 Alpha occ. eigenvalues -- -0.32850 -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 -- 0.11965 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 -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05343 1.07612 1.12042 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31432 1.32933 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56388 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67984 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02323 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18121 2.18371 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27824 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55040 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76758 2.80345 2.88869 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01186 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 -0.00007 0.00004 -0.00003 -0.00021 -0.00032 3 2PX 0.00004 -0.00006 0.00004 0.00009 0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00089 -0.00039 0.00056 0.00021 0.00042 7 3PX -0.00008 0.00005 -0.00004 -0.00015 -0.00041 8 3PY -0.00026 0.00012 0.00012 -0.00018 -0.00110 9 3PZ -0.00028 0.00018 -0.00013 -0.00010 0.00054 10 4XX -0.00006 0.00007 -0.00003 -0.00015 -0.00015 11 4YY -0.00003 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 -0.00001 0.00002 -0.00002 0.00003 0.00002 15 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00001 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00007 -0.00012 0.00008 -0.00040 -0.00093 18 2PX 0.00001 -0.00005 -0.00004 0.00006 0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 20 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00066 0.00080 -0.00054 0.00143 0.00418 22 3PX 0.00001 0.00015 0.00018 -0.00077 -0.00116 23 3PY 0.00029 -0.00031 0.00038 -0.00028 -0.00133 24 3PZ 0.00005 -0.00031 -0.00029 -0.00005 0.00027 25 4XX -0.00002 0.00002 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 -0.00012 -0.00005 0.00008 -0.00040 0.00093 33 2PX -0.00004 -0.00003 -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 0.00100 0.00026 -0.00054 0.00143 -0.00418 37 3PX 0.00008 0.00012 0.00018 -0.00077 0.00116 38 3PY 0.00042 0.00008 -0.00038 0.00028 -0.00133 39 3PZ -0.00023 -0.00022 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 41 4YY 0.00000 -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 0.00014 47 2S 0.00008 -0.00001 -0.00003 -0.00021 0.00032 48 2PX -0.00006 -0.00003 0.00004 0.00009 -0.00005 49 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 50 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 51 3S -0.00095 0.00020 0.00056 0.00021 -0.00042 52 3PX 0.00010 0.00000 -0.00004 -0.00015 0.00041 53 3PY -0.00028 0.00006 -0.00012 0.00018 -0.00110 54 3PZ 0.00033 -0.00001 -0.00013 -0.00010 -0.00054 55 4XX 0.00009 0.00002 -0.00003 -0.00015 0.00015 56 4YY 0.00005 0.00002 -0.00001 -0.00013 0.00013 57 4ZZ 0.00004 0.00001 0.00000 -0.00014 0.00013 58 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 59 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 60 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 61 5 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 62 2S 0.00005 -0.00004 -0.00005 -0.00014 -0.00013 63 6 H 1S 0.00004 0.00000 -0.00003 0.00005 0.00002 64 2S -0.00006 0.00000 -0.00005 -0.00014 0.00013 65 7 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 66 2S -0.00008 0.00010 -0.00005 -0.00009 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92 3PZ 0.30475 93 4XX 0.00442 94 4YY -0.00230 95 4ZZ 0.00462 96 4XY 0.00713 97 4XZ 0.00535 98 4YZ 0.00752 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.52925 102 2S 0.32172 103 13 H 1S 0.53316 104 2S 0.34211 105 14 H 1S 0.53316 106 2S 0.34211 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60644 110 2PY 0.75457 111 2PZ 0.64391 112 3S 0.48906 113 3PX 0.27374 114 3PY 0.17607 115 3PZ 0.24779 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 H 1S 0.52886 123 2S 0.31107 124 17 C 1S 1.99220 125 2S 0.70368 126 2PX 0.60644 127 2PY 0.75458 128 2PZ 0.64391 129 3S 0.48907 130 3PX 0.27373 131 3PY 0.17607 132 3PZ 0.24779 133 4XX -0.00674 134 4YY 0.00492 135 4ZZ -0.00147 136 4XY 0.01211 137 4XZ 0.01183 138 4YZ 0.01347 139 18 H 1S 0.52886 140 2S 0.31107 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90461 144 2PY 0.96624 145 2PZ 1.04403 146 3S 1.01131 147 3PX 0.48632 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 0.89848 158 2PX 0.90461 159 2PY 0.96624 160 2PZ 1.04403 161 3S 1.01131 162 3PX 0.48632 163 3PY 0.56110 164 3PZ 0.60067 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 0.67631 174 2PY 0.53364 175 2PZ 0.77483 176 3S 0.44898 177 3PX 0.18879 178 3PY 0.10122 179 3PZ 0.28846 180 4XX 0.00762 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 4.863747 0.567562 -0.040453 0.513833 0.366954 -0.050070 2 C 0.567562 4.996748 -0.023077 -0.040451 -0.049076 0.005863 3 C -0.040453 -0.023077 4.996738 0.567571 0.005863 -0.049076 4 C 0.513833 -0.040451 0.567571 4.863725 -0.050069 0.366954 5 H 0.366954 -0.049076 0.005863 -0.050069 0.612032 -0.007056 6 H -0.050070 0.005863 -0.049076 0.366954 -0.007056 0.612033 7 C -0.024796 0.371237 -0.035091 -0.030117 0.005622 -0.000116 8 H 0.003490 -0.037710 0.001629 0.000899 -0.000185 0.000016 9 H -0.005806 -0.034289 0.002205 0.001827 -0.000064 -0.000002 10 C -0.030117 -0.035091 0.371241 -0.024797 -0.000116 0.005622 11 H 0.000899 0.001629 -0.037707 0.003489 0.000016 -0.000185 12 H 0.001827 0.002205 -0.034291 -0.005806 -0.000002 -0.000064 13 H 0.007059 0.000197 0.361728 -0.038390 -0.000146 -0.007911 14 H -0.038390 0.361728 0.000197 0.007059 -0.007911 -0.000146 15 C -0.027139 -0.005098 0.108666 -0.014273 0.000247 0.000047 16 H 0.001155 0.001566 -0.025384 -0.000242 0.000012 -0.000105 17 C -0.014280 0.108676 -0.005095 -0.027135 0.000046 0.000247 18 H -0.000241 -0.025388 0.001566 0.001155 -0.000105 0.000012 19 O 0.002495 -0.000063 -0.020438 0.001625 -0.000013 0.000455 20 O 0.001625 -0.020444 -0.000063 0.002494 0.000455 -0.000013 21 C 0.002093 0.001062 0.001062 0.002093 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.024796 0.003490 -0.005806 -0.030117 0.000899 0.001827 2 C 0.371237 -0.037710 -0.034289 -0.035091 0.001629 0.002205 3 C -0.035091 0.001629 0.002205 0.371241 -0.037707 -0.034291 4 C -0.030117 0.000899 0.001827 -0.024797 0.003489 -0.005806 5 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 6 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 7 C 5.075089 0.356910 0.368642 0.329146 -0.028744 -0.035154 8 H 0.356910 0.625247 -0.043449 -0.028744 -0.011487 0.004711 9 H 0.368642 -0.043449 0.601472 -0.035153 0.004711 -0.010679 10 C 0.329146 -0.028744 -0.035153 5.075079 0.356911 0.368644 11 H -0.028744 -0.011487 0.004711 0.356911 0.625244 -0.043450 12 H -0.035154 0.004711 -0.010679 0.368644 -0.043450 0.601471 13 H 0.005215 -0.000165 -0.000109 -0.053192 -0.001212 -0.000542 14 H -0.053191 -0.001211 -0.000542 0.005215 -0.000165 -0.000109 15 C -0.008677 0.000464 0.000388 -0.016326 -0.005288 0.002106 16 H 0.000177 -0.000511 0.000014 -0.002066 0.007912 -0.000275 17 C -0.016334 -0.005289 0.002107 -0.008676 0.000464 0.000388 18 H -0.002066 0.007913 -0.000275 0.000177 -0.000511 0.000014 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.007059 -0.038390 -0.027139 0.001155 -0.014280 -0.000241 2 C 0.000197 0.361728 -0.005098 0.001566 0.108676 -0.025388 3 C 0.361728 0.000197 0.108666 -0.025384 -0.005095 0.001566 4 C -0.038390 0.007059 -0.014273 -0.000242 -0.027135 0.001155 5 H -0.000146 -0.007911 0.000247 0.000012 0.000046 -0.000105 6 H -0.007911 -0.000146 0.000047 -0.000105 0.000247 0.000012 7 C 0.005215 -0.053191 -0.008677 0.000177 -0.016334 -0.002066 8 H -0.000165 -0.001211 0.000464 -0.000511 -0.005289 0.007913 9 H -0.000109 -0.000542 0.000388 0.000014 0.002107 -0.000275 10 C -0.053192 0.005215 -0.016326 -0.002066 -0.008676 0.000177 11 H -0.001212 -0.000165 -0.005288 0.007912 0.000464 -0.000511 12 H -0.000542 -0.000109 0.002106 -0.000275 0.000388 0.000014 13 H 0.610154 -0.000003 -0.008924 0.000007 0.000944 -0.000045 14 H -0.000003 0.610155 0.000944 -0.000045 -0.008926 0.000007 15 C -0.008924 0.000944 4.925820 0.363412 0.511388 -0.045551 16 H 0.000007 -0.000045 0.363412 0.566948 -0.045552 -0.000242 17 C 0.000944 -0.008926 0.511388 -0.045552 4.925835 0.363410 18 H -0.000045 0.000007 -0.045551 -0.000242 0.363410 0.566955 19 O 0.000694 -0.000014 0.232653 -0.034866 -0.040898 0.002095 20 O -0.000014 0.000694 -0.040899 0.002095 0.232649 -0.034866 21 C -0.000074 -0.000074 -0.062513 0.005511 -0.062516 0.005511 22 H 0.000000 0.000000 0.005053 0.000721 0.005053 0.000722 23 H 0.000003 0.000003 0.005086 -0.000316 0.005086 -0.000316 19 20 21 22 23 1 C 0.002495 0.001625 0.002093 0.000173 -0.000027 2 C -0.000063 -0.020444 0.001062 -0.000104 0.000223 3 C -0.020438 -0.000063 0.001062 -0.000104 0.000223 4 C 0.001625 0.002494 0.002093 0.000173 -0.000027 5 H -0.000013 0.000455 0.000109 0.000002 0.000088 6 H 0.000455 -0.000013 0.000109 0.000002 0.000088 7 C 0.000172 0.000367 0.000003 0.000003 -0.000003 8 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 9 H -0.000001 -0.000024 0.000000 0.000000 0.000000 10 C 0.000367 0.000172 0.000003 0.000003 -0.000003 11 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 14 H -0.000014 0.000694 -0.000074 0.000000 0.000003 15 C 0.232653 -0.040899 -0.062513 0.005053 0.005086 16 H -0.034866 0.002095 0.005511 0.000721 -0.000316 17 C -0.040898 0.232649 -0.062516 0.005053 0.005086 18 H 0.002095 -0.034866 0.005511 0.000722 -0.000316 19 O 8.198867 -0.046019 0.265668 -0.050474 -0.034078 20 O -0.046019 8.198873 0.265675 -0.050475 -0.034079 21 C 0.265668 0.265675 4.653403 0.344922 0.370048 22 H -0.050474 -0.050475 0.344922 0.685961 -0.067643 23 H -0.034078 -0.034079 0.370048 -0.067643 0.603062 Mulliken charges: 1 1 C -0.101593 2 C -0.147908 3 C -0.147909 4 C -0.101591 5 H 0.123299 6 H 0.123300 7 C -0.278293 8 H 0.127345 9 H 0.149027 10 C -0.278299 11 H 0.127346 12 H 0.149029 13 H 0.124725 14 H 0.124726 15 C 0.078414 16 H 0.160070 17 C 0.078406 18 H 0.160068 19 O -0.478339 20 O -0.478340 21 C 0.207924 22 H 0.126011 23 H 0.152581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021706 2 C -0.023182 3 C -0.023184 4 C 0.021709 7 C -0.001921 10 C -0.001924 15 C 0.238484 17 C 0.238474 19 O -0.478339 20 O -0.478340 21 C 0.486516 Electronic spatial extent (au): = 1485.1769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5572 YY= -66.3030 ZZ= -62.1438 XY= 0.0000 XZ= -2.8240 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3016 ZZ= 1.8575 XY= 0.0000 XZ= -2.8240 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7715 YYY= 0.0001 ZZZ= -0.9022 XYY= 4.0794 XXY= -0.0001 XXZ= 0.4495 XZZ= -11.0203 YZZ= -0.0005 YYZ= -2.8065 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9086 YYYY= -453.5184 ZZZZ= -374.8200 XXXY= 0.0014 XXXZ= -18.8618 YYYX= -0.0007 YYYZ= 0.0001 ZZZX= -10.3954 ZZZY= 0.0004 XXYY= -281.2246 XXZZ= -255.2292 YYZZ= -134.5007 XXYZ= -0.0005 YYXZ= -1.1861 ZZXY= -0.0001 N-N= 6.491444095628D+02 E-N=-2.463396579224D+03 KE= 4.958692690761D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026222 2 O -19.168143 29.026398 3 O -10.286020 15.888299 4 O -10.237377 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891300 9 O -10.184983 15.885114 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102111 2.290465 13 O -1.006403 2.783782 14 O -0.830584 1.393774 15 O -0.761098 1.732923 16 O -0.735993 1.473514 17 O -0.729960 1.511908 18 O -0.641461 1.871423 19 O -0.607848 1.696111 20 O -0.606735 1.505770 21 O -0.585296 1.405903 22 O -0.528808 1.344197 23 O -0.500669 1.235667 24 O -0.494694 0.988524 25 O -0.470844 1.372459 26 O -0.453094 1.129696 27 O -0.451443 1.558059 28 O -0.439882 1.455832 29 O -0.408474 1.373779 30 O -0.397520 1.222880 31 O -0.388483 1.335144 32 O -0.379529 1.738153 33 O -0.362683 1.577419 34 O -0.351210 2.030147 35 O -0.345826 1.372121 36 O -0.328495 2.080084 37 O -0.322522 1.474832 38 O -0.317249 1.376129 39 O -0.274650 1.485707 40 O -0.196483 1.364433 41 O -0.190518 1.731258 42 V -0.004621 1.485920 43 V 0.015431 1.609511 44 V 0.081001 0.915251 45 V 0.109307 1.687701 46 V 0.112675 1.183794 47 V 0.119654 0.934092 48 V 0.130576 1.027774 49 V 0.133832 1.168498 50 V 0.145667 1.769732 51 V 0.154505 1.476328 52 V 0.169647 1.340528 53 V 0.171649 1.166097 54 V 0.175193 1.480577 55 V 0.180018 1.673878 56 V 0.197235 1.280014 57 V 0.202998 1.210221 58 V 0.212512 2.247426 59 V 0.242897 1.377332 60 V 0.243184 1.426406 61 V 0.247893 1.298391 62 V 0.305768 1.659869 63 V 0.317431 1.461577 64 V 0.328668 1.784483 65 V 0.375846 2.420477 66 V 0.435524 1.974851 67 V 0.470781 1.836070 68 V 0.482679 1.849502 69 V 0.487321 1.723726 70 V 0.505736 1.943666 71 V 0.530410 2.088802 72 V 0.534102 2.109038 73 V 0.546823 2.682773 74 V 0.570173 2.010571 75 V 0.573646 2.105199 76 V 0.582495 1.892941 77 V 0.582918 2.333105 78 V 0.605968 2.037502 79 V 0.626451 1.941507 80 V 0.646685 2.544740 81 V 0.651716 2.585726 82 V 0.680281 2.396447 83 V 0.691771 2.207416 84 V 0.725479 2.419988 85 V 0.738151 2.502927 86 V 0.747088 2.102213 87 V 0.763055 2.595431 88 V 0.804861 2.689979 89 V 0.813017 2.493247 90 V 0.824740 2.636303 91 V 0.835674 2.550307 92 V 0.847819 2.543894 93 V 0.849115 2.717506 94 V 0.859122 2.467533 95 V 0.866605 2.758917 96 V 0.882306 2.477182 97 V 0.888053 2.763378 98 V 0.891083 2.716586 99 V 0.897253 2.421008 100 V 0.904020 2.640361 101 V 0.919496 2.645902 102 V 0.950556 2.581724 103 V 0.962273 2.723153 104 V 0.973371 2.502572 105 V 0.985603 2.702058 106 V 1.011347 2.626723 107 V 1.053429 2.444097 108 V 1.076125 2.863407 109 V 1.120416 2.670317 110 V 1.129677 2.448722 111 V 1.140315 2.491351 112 V 1.148111 2.912394 113 V 1.199607 2.731559 114 V 1.202987 2.410036 115 V 1.251521 2.443007 116 V 1.289956 2.614688 117 V 1.314316 3.088159 118 V 1.329325 2.513732 119 V 1.399915 2.550932 120 V 1.415033 2.593775 121 V 1.441394 2.613826 122 V 1.462969 2.614743 123 V 1.486725 2.665710 124 V 1.533134 2.751261 125 V 1.563878 2.815488 126 V 1.584155 2.784700 127 V 1.628992 2.826457 128 V 1.644032 2.794679 129 V 1.679837 2.875055 130 V 1.732436 2.883910 131 V 1.746850 2.873361 132 V 1.759797 3.108717 133 V 1.792166 3.008144 134 V 1.857993 3.081150 135 V 1.870885 3.167637 136 V 1.893824 3.375185 137 V 1.898631 3.265998 138 V 1.944166 3.272829 139 V 1.961287 3.454040 140 V 1.963136 3.439992 141 V 1.988868 3.731233 142 V 2.013171 3.677540 143 V 2.015462 3.676406 144 V 2.023234 3.500473 145 V 2.059268 3.569043 146 V 2.077817 3.498422 147 V 2.098792 3.469683 148 V 2.113558 3.535473 149 V 2.181213 3.674485 150 V 2.183705 3.631519 151 V 2.237847 3.551356 152 V 2.261893 3.625842 153 V 2.278241 3.580986 154 V 2.279623 3.533970 155 V 2.316280 3.724485 156 V 2.318616 3.591503 157 V 2.372396 3.754115 158 V 2.414592 3.847206 159 V 2.448607 3.809406 160 V 2.459890 3.794915 161 V 2.464061 3.874387 162 V 2.482323 3.840149 163 V 2.510884 4.035256 164 V 2.550400 3.953438 165 V 2.590766 4.382817 166 V 2.633654 4.414823 167 V 2.648744 4.252934 168 V 2.674128 4.230535 169 V 2.691908 4.389544 170 V 2.701515 4.314801 171 V 2.754766 4.306864 172 V 2.767577 4.287567 173 V 2.803451 4.638544 174 V 2.888689 4.501867 175 V 2.896756 4.660095 176 V 2.943394 4.756899 177 V 3.132753 4.935495 178 V 3.137584 4.878434 179 V 4.011862 10.923823 180 V 4.124320 10.774146 181 V 4.127728 10.127348 182 V 4.223114 10.317895 183 V 4.288366 10.231843 184 V 4.360762 10.435623 185 V 4.379902 10.329684 186 V 4.448622 10.394587 187 V 4.509002 10.502716 188 V 4.603252 10.567467 189 V 4.870948 11.529638 Total kinetic energy from orbitals= 4.958692690761D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RB3LYP|6-31G(d)|C9H12O2|MW4015|16-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,0.7850820282,0.7051668246,1.5294805339|C,1.1076191586,1.3663620933 ,0.3586479658|C,1.1080238973,-1.3664266804,0.3575508331|C,0.7852720535 ,-0.7062713292,1.5289044536|H,0.3182030315,1.2443905955,2.3498455623|H ,0.3185310537,-1.2462926212,2.3488241614|C,2.1154945105,0.7793376494,- 0.6076298887|H,1.9442145406,1.172655267,-1.6187050961|H,3.1127298893,1 .1404164932,-0.3206849343|C,2.1157246028,-0.7783249953,-0.6082526753|H ,1.944567384,-1.1708854808,-1.6196428527|H,3.1130666364,-1.1393366085, -0.3215918079|H,0.9707464504,-2.4453652804,0.3045683116|H,0.9700673833 ,2.4453101497,0.3065658075|C,-0.7165171061,-0.6914336195,-0.8714934658 |H,-0.388405434,-1.3456184705,-1.6676181246|C,-0.7166532236,0.69196430 39,-0.8709194517|H,-0.3887389133,1.3468544982,-1.6665485385|O,-1.78040 20114,-1.1442115254,-0.0948264128|O,-1.780645695,1.1438727862,-0.09389 06549|C,-2.5788198565,-0.0003564472,0.1735416488|H,-3.4675851325,-0.00 0177813,-0.4822628164|H,-2.8772902479,-0.0008277898,1.2255904419||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=3.978e-009|RMSF=1. 487e-006|Dipole=0.0623779,0.0001726,-0.4249145|Quadrupole=0.450605,-1. 7112056,1.2606006,0.0010183,-2.1260798,-0.001456|PG=C01 [X(C9H12O2)]|| @ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 29 minutes 8.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:36:58 2017. 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: "H:\y3com\exercise (2)\E2endoTS631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7850820282,0.7051668246,1.5294805339 C,0,1.1076191586,1.3663620933,0.3586479658 C,0,1.1080238973,-1.3664266804,0.3575508331 C,0,0.7852720535,-0.7062713292,1.5289044536 H,0,0.3182030315,1.2443905955,2.3498455623 H,0,0.3185310537,-1.2462926212,2.3488241614 C,0,2.1154945105,0.7793376494,-0.6076298887 H,0,1.9442145406,1.172655267,-1.6187050961 H,0,3.1127298893,1.1404164932,-0.3206849343 C,0,2.1157246028,-0.7783249953,-0.6082526753 H,0,1.944567384,-1.1708854808,-1.6196428527 H,0,3.1130666364,-1.1393366085,-0.3215918079 H,0,0.9707464504,-2.4453652804,0.3045683116 H,0,0.9700673833,2.4453101497,0.3065658075 C,0,-0.7165171061,-0.6914336195,-0.8714934658 H,0,-0.388405434,-1.3456184705,-1.6676181246 C,0,-0.7166532236,0.6919643039,-0.8709194517 H,0,-0.3887389133,1.3468544982,-1.6665485385 O,0,-1.7804020114,-1.1442115254,-0.0948264128 O,0,-1.780645695,1.1438727862,-0.0938906549 C,0,-2.5788198565,-0.0003564472,0.1735416488 H,0,-3.4675851325,-0.000177813,-0.4822628164 H,0,-2.8772902479,-0.0008277898,1.2255904419 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(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.301 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3011 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3834 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(17,20) 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) 118.5411 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.131 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7619 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.6686 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.0006 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.3186 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.9483 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 94.1901 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 99.4797 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.669 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.0013 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.3157 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.9488 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 94.1893 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 99.4797 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5414 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.762 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1309 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.1649 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.0581 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8253 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.3237 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.9629 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.1841 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.8256 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.1649 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 108.0579 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.9629 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.184 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.3236 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 88.578 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.049 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 102.2658 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 127.2488 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 116.4623 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 108.9512 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.0516 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 88.5819 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 102.2648 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 127.2474 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 108.9505 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 116.4613 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 105.8364 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 105.8372 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2916 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8904 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5607 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8902 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5617 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5841 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -33.2879 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 171.1562 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 66.024 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 161.0114 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 5.4555 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -99.6768 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0019 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -165.7543 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.7567 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0005 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 156.1557 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -89.2716 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 31.5402 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -47.5787 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 66.994 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -172.1942 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 55.0895 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 169.6621 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -69.526 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.0943 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 174.173 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 57.3807 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 64.5773 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -64.1554 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 179.0522 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.2264 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 53.0409 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -63.7515 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 33.285 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -161.0128 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -171.1549 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -5.4527 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -66.0242 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 99.678 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -31.5395 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -156.1553 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 89.2722 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 172.1907 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 47.5749 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -66.9976 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 69.5229 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -55.0929 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -169.6654 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -174.1712 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.0966 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -57.3786 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 64.1575 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -64.5747 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -179.0499 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -53.0391 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.2286 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 63.7535 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0001 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.1786 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.1672 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.1781 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0004 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 115.6546 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.1675 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -115.654 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0002 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0012 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 101.5761 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -109.893 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -101.5719 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0054 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 148.5363 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 109.8909 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -148.5318 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.001 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 123.8008 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -141.6192 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 10.7287 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -123.8015 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) -10.7274 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 141.6149 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) -17.2781 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 102.165 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -136.1439 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) 17.2777 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -102.1656 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 136.1428 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 0.785082 0.705167 1.529481 2 6 0 1.107619 1.366362 0.358648 3 6 0 1.108024 -1.366427 0.357551 4 6 0 0.785272 -0.706271 1.528904 5 1 0 0.318203 1.244391 2.349846 6 1 0 0.318531 -1.246293 2.348824 7 6 0 2.115495 0.779338 -0.607630 8 1 0 1.944215 1.172655 -1.618705 9 1 0 3.112730 1.140416 -0.320685 10 6 0 2.115725 -0.778325 -0.608253 11 1 0 1.944567 -1.170885 -1.619643 12 1 0 3.113067 -1.139337 -0.321592 13 1 0 0.970746 -2.445365 0.304568 14 1 0 0.970067 2.445310 0.306566 15 6 0 -0.716517 -0.691434 -0.871493 16 1 0 -0.388405 -1.345618 -1.667618 17 6 0 -0.716653 0.691964 -0.870919 18 1 0 -0.388739 1.346854 -1.666549 19 8 0 -1.780402 -1.144212 -0.094826 20 8 0 -1.780646 1.143873 -0.093891 21 6 0 -2.578820 -0.000356 0.173542 22 1 0 -3.467585 -0.000178 -0.482263 23 1 0 -2.877290 -0.000828 1.225590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401918 2.732789 0.000000 4 C 1.411438 2.401919 1.382766 0.000000 5 H 1.087077 2.145442 3.377784 2.167298 0.000000 6 H 2.167300 3.377784 2.145437 1.087078 2.490683 7 C 2.518480 1.514630 2.559468 2.922551 3.491875 8 H 3.387212 2.155769 3.324416 3.844601 4.289342 9 H 3.005079 2.129088 3.280718 3.499757 3.866772 10 C 2.922544 2.559464 1.514629 2.518479 4.009091 11 H 3.844601 3.324416 2.155768 3.387209 4.922952 12 H 3.499739 3.280712 2.129085 3.005081 4.542025 13 H 3.385371 3.814567 1.088926 2.134912 4.268872 14 H 2.134910 1.088927 3.814573 3.385370 2.458074 15 C 3.157526 3.012515 2.301112 2.831519 3.898088 16 H 3.975454 3.701173 2.518143 3.464685 4.831921 17 C 2.831484 2.301004 3.012567 3.157530 3.427744 18 H 3.464711 2.518112 3.701239 3.975493 4.079422 19 O 3.555317 3.853477 2.932069 3.067732 4.010734 20 O 3.067696 2.931956 3.853546 3.555338 3.222905 21 C 3.694884 3.935990 3.936092 3.694921 3.831245 22 H 4.757079 4.848408 4.848517 4.757116 4.888965 23 H 3.742158 4.301198 4.301288 3.742194 3.609113 6 7 8 9 10 6 H 0.000000 7 C 4.009099 0.000000 8 H 4.922951 1.098321 0.000000 9 H 4.542049 1.098724 1.746804 0.000000 10 C 3.491877 1.557663 2.203804 2.181349 0.000000 11 H 4.289337 2.203805 2.343541 2.897242 1.098321 12 H 3.866780 2.181348 2.897244 2.279753 1.098724 13 H 2.458077 3.541365 4.211495 4.223371 2.218838 14 H 4.268870 2.218833 2.505051 2.585961 3.541362 15 C 3.427775 3.202043 3.333563 4.280444 2.845776 16 H 4.079391 3.450874 3.432960 4.500283 2.777543 17 C 3.898102 2.845701 2.805435 3.894617 3.202048 18 H 4.831962 2.777511 2.339937 3.756894 3.450901 19 O 3.222944 4.375045 4.643581 5.404931 3.946807 20 O 4.010772 3.946736 4.024981 4.898630 4.375056 21 C 3.831299 4.822317 5.004592 5.825750 4.822363 22 H 4.889022 5.638629 5.652841 6.680390 5.638682 23 H 3.609170 5.375617 5.719614 6.290767 5.375656 11 12 13 14 15 11 H 0.000000 12 H 1.746803 0.000000 13 H 2.505038 2.585986 0.000000 14 H 4.211508 4.223354 4.890676 0.000000 15 C 2.805525 3.894704 2.703009 3.751207 0.000000 16 H 2.339999 3.756946 2.635575 4.484862 1.081402 17 C 3.333600 4.280441 3.751257 2.702909 1.383398 18 H 3.433006 4.500300 4.484912 2.635553 2.212277 19 O 4.025068 4.898722 3.069419 4.539919 1.392864 20 O 4.643623 5.404934 4.539995 3.069288 2.259510 21 C 5.004666 5.825805 4.312152 4.312028 2.244517 22 H 5.652927 6.680455 5.128044 5.127906 2.863164 23 H 5.719676 6.290815 4.650960 4.650845 3.089278 16 17 18 19 20 16 H 0.000000 17 C 2.212288 0.000000 18 H 2.692473 1.081404 0.000000 19 O 2.109951 2.259518 3.257675 0.000000 20 O 3.257686 1.392866 2.109943 2.288085 0.000000 21 C 3.161885 2.244520 3.161861 1.420527 1.420515 22 H 3.563232 2.863170 3.563190 2.074972 2.074958 23 H 4.046439 3.089283 4.046431 2.062521 2.062522 21 22 23 21 C 0.000000 22 H 1.104529 0.000000 23 H 1.093568 1.806990 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 0.813699 0.705656 1.466784 2 6 0 1.102812 1.366383 0.286991 3 6 0 1.102927 -1.366406 0.286904 4 6 0 0.813739 -0.705782 1.466731 5 1 0 0.370432 1.245233 2.299916 6 1 0 0.370495 -1.245450 2.299816 7 6 0 2.082695 0.778894 -0.707388 8 1 0 1.882717 1.171855 -1.713320 9 1 0 3.087735 1.139975 -0.449104 10 6 0 2.082760 -0.778768 -0.707435 11 1 0 1.882822 -1.171686 -1.713392 12 1 0 3.087830 -1.139779 -0.449169 13 1 0 0.964094 -2.445350 0.238257 14 1 0 0.963935 2.445326 0.238446 15 6 0 -0.755823 -0.691677 -0.889914 16 1 0 -0.450587 -1.346191 -1.694819 17 6 0 -0.755812 0.691721 -0.889854 18 1 0 -0.450636 1.346282 -1.694746 19 8 0 -1.797193 -1.144055 -0.083085 20 8 0 -1.797193 1.144030 -0.082997 21 6 0 -2.587533 -0.000016 0.207493 22 1 0 -3.494621 0.000013 -0.422726 23 1 0 -2.855911 -0.000066 1.267618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534242 0.9990427 0.9274210 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537668665080 1.333496655966 2.771820898769 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 1.537668665080 1.333496655966 2.771820898769 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 1.537668665080 1.333496655966 2.771820898769 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537668665080 1.333496655966 2.771820898769 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.084013369499 2.582089985776 0.542335237836 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 2.084013369499 2.582089985776 0.542335237836 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 2.084013369499 2.582089985776 0.542335237836 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.084013369499 2.582089985776 0.542335237836 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.084230373107 -2.582132841083 0.542170660618 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 2.084230373107 -2.582132841083 0.542170660618 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 2.084230373107 -2.582132841083 0.542170660618 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.084230373107 -2.582132841083 0.542170660618 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.537744316938 -1.333735151440 2.771719107738 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 1.537744316938 -1.333735151440 2.771719107738 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 1.537744316938 -1.333735151440 2.771719107738 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.537744316938 -1.333735151440 2.771719107738 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.700014876932 2.353149496691 4.346210899475 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.700014876932 2.353149496691 4.346210899475 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.700134317844 -2.353560098079 4.346022553394 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.700134317844 -2.353560098079 4.346022553394 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.935723244992 1.471897182510 -1.336769390347 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 3.935723244992 1.471897182510 -1.336769390347 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 3.935723244992 1.471897182510 -1.336769390347 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.935723244992 1.471897182510 -1.336769390347 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.557820454550 2.214485263378 -3.237705700386 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.557820454550 2.214485263378 -3.237705700386 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 5.834972602063 2.154240093690 -0.848684184483 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 5.834972602063 2.154240093690 -0.848684184483 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.935845930767 -1.471658886931 -1.336858313899 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.935845930767 -1.471658886931 -1.336858313899 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.935845930767 -1.471658886931 -1.336858313899 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.935845930767 -1.471658886931 -1.336858313899 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.558017585521 -2.214165329558 -3.237841281021 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 3.558017585521 -2.214165329558 -3.237841281021 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.835152392023 -2.153869301655 -0.848805603077 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 5.835152392023 -2.153869301655 -0.848805603077 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.821873670775 -4.621040995524 0.450241157983 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.821873670775 -4.621040995524 0.450241157983 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.821572650460 4.620997020384 0.450597546469 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.821572650460 4.620997020384 0.450597546469 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.428299138499 -1.307079445607 -1.681694390989 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.428299138499 -1.307079445607 -1.681694390989 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.428299138499 -1.307079445607 -1.681694390989 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.428299138499 -1.307079445607 -1.681694390989 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.851486696208 -2.543932656473 -3.202743486118 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.851486696208 -2.543932656473 -3.202743486118 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.428278083932 1.307163997391 -1.681579605621 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -1.428278083932 1.307163997391 -1.681579605621 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -1.428278083932 1.307163997391 -1.681579605621 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.428278083932 1.307163997391 -1.681579605621 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.851577782895 2.544104312359 -3.202606312182 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 -0.851577782895 2.544104312359 -3.202606312182 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396202511920 -2.161949902184 -0.157007249016 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 -3.396202511920 -2.161949902184 -0.157007249016 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 -3.396202511920 -2.161949902184 -0.157007249016 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396202511920 -2.161949902184 -0.157007249016 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396203464469 2.161903198697 -0.156842162270 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 -3.396203464469 2.161903198697 -0.156842162270 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 -3.396203464469 2.161903198697 -0.156842162270 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396203464469 2.161903198697 -0.156842162270 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889728856687 -0.000030460678 0.392104882717 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 -4.889728856687 -0.000030460678 0.392104882717 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 -4.889728856687 -0.000030460678 0.392104882717 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889728856687 -0.000030460678 0.392104882717 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.603875969721 0.000024240498 -0.798835485993 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 -6.603875969721 0.000024240498 -0.798835485993 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.396889217828 -0.000124633229 2.395450665297 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 -5.396889217828 -0.000124633229 2.395450665297 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 649.1444095628 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: "H:\y3com\exercise (2)\E2endoTS631G.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) = -500.490586540 A.U. after 1 cycles NFock= 1 Conv=0.22D-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 8.85D-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. 57 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= 6.70D-13 9.82D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.18D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 407 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 -0.34583 Alpha occ. eigenvalues -- -0.32850 -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 -- 0.11965 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 -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05343 1.07612 1.12042 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31432 1.32933 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56388 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67984 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02323 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18121 2.18371 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27824 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55040 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76758 2.80345 2.88869 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01186 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 -0.00007 0.00004 -0.00003 -0.00021 -0.00032 3 2PX 0.00004 -0.00006 0.00004 0.00009 0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00089 -0.00038 0.00056 0.00021 0.00042 7 3PX -0.00008 0.00005 -0.00004 -0.00015 -0.00041 8 3PY -0.00026 0.00012 0.00012 -0.00018 -0.00110 9 3PZ -0.00028 0.00018 -0.00013 -0.00010 0.00054 10 4XX -0.00006 0.00007 -0.00003 -0.00015 -0.00015 11 4YY -0.00003 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 -0.00001 0.00002 -0.00002 0.00003 0.00002 15 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00001 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00007 -0.00012 0.00008 -0.00040 -0.00093 18 2PX 0.00001 -0.00005 -0.00004 0.00006 0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 20 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00066 0.00080 -0.00054 0.00143 0.00418 22 3PX 0.00001 0.00015 0.00018 -0.00077 -0.00116 23 3PY 0.00029 -0.00031 0.00038 -0.00028 -0.00133 24 3PZ 0.00005 -0.00031 -0.00029 -0.00005 0.00027 25 4XX -0.00002 0.00002 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 -0.00012 -0.00005 0.00008 -0.00040 0.00093 33 2PX -0.00004 -0.00003 -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 0.00100 0.00026 -0.00054 0.00143 -0.00418 37 3PX 0.00008 0.00012 0.00018 -0.00077 0.00116 38 3PY 0.00042 0.00008 -0.00038 0.00028 -0.00133 39 3PZ -0.00023 -0.00022 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 41 4YY 0.00000 -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 0.00014 47 2S 0.00008 -0.00001 -0.00003 -0.00021 0.00032 48 2PX -0.00006 -0.00003 0.00004 0.00009 -0.00005 49 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00002 50 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 51 3S -0.00095 0.00020 0.00056 0.00021 -0.00042 52 3PX 0.00010 0.00000 -0.00004 -0.00015 0.00041 53 3PY -0.00028 0.00006 -0.00012 0.00018 -0.00110 54 3PZ 0.00033 -0.00001 -0.00013 -0.00010 -0.00054 55 4XX 0.00009 0.00002 -0.00003 -0.00015 0.00015 56 4YY 0.00005 0.00002 -0.00001 -0.00013 0.00013 57 4ZZ 0.00004 0.00001 0.00000 -0.00014 0.00013 58 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 59 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 60 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 61 5 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 62 2S 0.00005 -0.00004 -0.00005 -0.00014 -0.00013 63 6 H 1S 0.00004 0.00000 -0.00003 0.00005 0.00002 64 2S -0.00006 0.00000 -0.00005 -0.00014 0.00013 65 7 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 66 2S -0.00008 0.00010 -0.00005 -0.00009 -0.00007 67 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 68 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 69 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 70 3S 0.00064 -0.00071 0.00003 0.00021 -0.00052 71 3PX -0.00035 0.00032 -0.00022 -0.00031 -0.00031 72 3PY -0.00017 -0.00002 -0.00017 0.00004 0.00019 73 3PZ 0.00009 -0.00015 0.00006 -0.00029 -0.00052 74 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 75 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 76 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 77 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 78 4XZ -0.00001 0.00002 -0.00002 0.00002 0.00001 79 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 80 8 H 1S -0.00005 0.00005 -0.00002 -0.00003 -0.00004 81 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 82 9 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 83 2S 0.00009 -0.00005 0.00011 0.00031 0.00036 84 10 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 85 2S 0.00013 0.00003 -0.00005 -0.00009 0.00007 86 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 87 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 88 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 89 3S -0.00094 -0.00021 0.00003 0.00021 0.00052 90 3PX 0.00047 0.00006 -0.00022 -0.00031 0.00031 91 3PY -0.00013 0.00011 0.00017 -0.00004 0.00019 92 3PZ -0.00016 -0.00007 0.00006 -0.00029 0.00052 93 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 94 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 95 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 96 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 97 4XZ 0.00002 0.00001 -0.00002 0.00002 -0.00001 98 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 99 11 H 1S 0.00007 0.00001 -0.00002 -0.00003 0.00004 100 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 101 12 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 102 2S -0.00010 0.00001 0.00011 0.00031 -0.00036 103 13 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 104 2S 0.00007 0.00002 -0.00012 -0.00011 0.00006 105 14 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 106 2S -0.00004 0.00005 -0.00012 -0.00010 -0.00006 107 15 C 1S 0.00001 0.00000 -0.00012 0.70222 -0.70219 108 2S 0.00023 0.00019 -0.00037 0.03461 -0.03561 109 2PX -0.00025 -0.00007 -0.00006 -0.00042 0.00032 110 2PY -0.00012 -0.00009 -0.00013 -0.00028 -0.00007 111 2PZ 0.00021 0.00008 0.00003 0.00052 -0.00061 112 3S -0.00195 -0.00075 0.00100 -0.00727 0.01890 113 3PX 0.00113 0.00003 -0.00084 -0.00005 0.00002 114 3PY 0.00060 0.00032 0.00051 0.00055 0.00447 115 3PZ -0.00104 -0.00005 0.00071 -0.00060 0.00249 116 4XX 0.00010 0.00002 0.00012 -0.00638 0.00611 117 4YY 0.00013 -0.00006 -0.00003 -0.00643 0.00590 118 4ZZ 0.00006 -0.00002 -0.00006 -0.00635 0.00607 119 4XY 0.00005 0.00005 -0.00004 0.00009 0.00004 120 4XZ -0.00007 -0.00002 -0.00017 -0.00020 0.00020 121 4YZ -0.00005 -0.00006 -0.00001 0.00008 -0.00001 122 16 H 1S 0.00005 0.00010 0.00006 -0.00027 0.00008 123 2S -0.00004 0.00009 0.00031 0.00163 -0.00089 124 17 C 1S -0.00001 0.00000 -0.00012 0.70184 0.70256 125 2S -0.00007 0.00028 -0.00037 0.03459 0.03563 126 2PX 0.00016 -0.00020 -0.00006 -0.00042 -0.00032 127 2PY -0.00005 0.00015 0.00013 0.00028 -0.00007 128 2PZ -0.00013 0.00019 0.00003 0.00052 0.00061 129 3S 0.00115 -0.00175 0.00100 -0.00726 -0.01891 130 3PX -0.00090 0.00068 -0.00084 -0.00005 -0.00002 131 3PY 0.00030 -0.00061 -0.00051 -0.00055 0.00447 132 3PZ 0.00081 -0.00065 0.00071 -0.00060 -0.00249 133 4XX -0.00007 0.00008 0.00012 -0.00638 -0.00611 134 4YY -0.00014 0.00003 -0.00003 -0.00643 -0.00590 135 4ZZ -0.00006 0.00002 -0.00006 -0.00634 -0.00607 136 4XY 0.00001 -0.00007 0.00004 -0.00009 0.00004 137 4XZ 0.00004 -0.00006 -0.00017 -0.00020 -0.00020 138 4YZ -0.00001 0.00008 0.00001 -0.00008 -0.00001 139 18 H 1S 0.00002 0.00011 0.00006 -0.00027 -0.00008 140 2S 0.00009 0.00005 0.00031 0.00163 0.00089 141 19 O 1S 0.88287 0.45389 -0.00006 -0.00003 0.00013 142 2S 0.02287 0.01184 0.00005 0.00011 0.00031 143 2PX 0.00012 0.00005 0.00010 -0.00010 0.00007 144 2PY 0.00079 0.00038 0.00000 0.00004 0.00003 145 2PZ -0.00028 -0.00014 -0.00005 0.00003 -0.00003 146 3S 0.01182 0.00578 0.00094 -0.00008 -0.00324 147 3PX 0.00030 0.00008 -0.00058 0.00043 -0.00052 148 3PY 0.00030 0.00025 -0.00045 -0.00072 -0.00023 149 3PZ -0.00022 -0.00002 0.00039 0.00015 0.00001 150 4XX -0.00731 -0.00375 -0.00014 -0.00015 0.00034 151 4YY -0.00735 -0.00382 -0.00049 -0.00001 0.00036 152 4ZZ -0.00732 -0.00371 0.00005 -0.00005 0.00033 153 4XY 0.00003 0.00001 0.00025 -0.00004 0.00016 154 4XZ 0.00002 0.00002 0.00017 0.00030 -0.00037 155 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 156 20 O 1S -0.45387 0.88287 -0.00006 -0.00003 -0.00013 157 2S -0.01171 0.02294 0.00005 0.00011 -0.00031 158 2PX -0.00007 0.00011 0.00010 -0.00010 -0.00007 159 2PY 0.00042 -0.00077 0.00000 -0.00004 0.00003 160 2PZ 0.00014 -0.00028 -0.00005 0.00003 0.00003 161 3S -0.00625 0.01158 0.00094 -0.00008 0.00324 162 3PX -0.00019 0.00024 -0.00058 0.00043 0.00052 163 3PY 0.00010 -0.00038 0.00045 0.00072 -0.00023 164 3PZ 0.00017 -0.00014 0.00039 0.00015 -0.00001 165 4XX 0.00376 -0.00731 -0.00014 -0.00015 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-0.007056 0.612033 7 C -0.024796 0.371237 -0.035091 -0.030117 0.005622 -0.000116 8 H 0.003490 -0.037710 0.001629 0.000899 -0.000185 0.000016 9 H -0.005806 -0.034289 0.002205 0.001827 -0.000064 -0.000002 10 C -0.030117 -0.035091 0.371241 -0.024797 -0.000116 0.005622 11 H 0.000899 0.001629 -0.037707 0.003489 0.000016 -0.000185 12 H 0.001827 0.002205 -0.034291 -0.005806 -0.000002 -0.000064 13 H 0.007059 0.000197 0.361728 -0.038390 -0.000146 -0.007911 14 H -0.038390 0.361728 0.000197 0.007059 -0.007911 -0.000146 15 C -0.027139 -0.005098 0.108666 -0.014273 0.000247 0.000047 16 H 0.001155 0.001566 -0.025384 -0.000242 0.000012 -0.000105 17 C -0.014280 0.108676 -0.005095 -0.027135 0.000046 0.000247 18 H -0.000241 -0.025388 0.001566 0.001155 -0.000105 0.000012 19 O 0.002495 -0.000063 -0.020438 0.001625 -0.000013 0.000455 20 O 0.001625 -0.020444 -0.000063 0.002494 0.000455 -0.000013 21 C 0.002093 0.001062 0.001062 0.002093 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.024796 0.003490 -0.005806 -0.030117 0.000899 0.001827 2 C 0.371237 -0.037710 -0.034289 -0.035091 0.001629 0.002205 3 C -0.035091 0.001629 0.002205 0.371241 -0.037707 -0.034291 4 C -0.030117 0.000899 0.001827 -0.024797 0.003489 -0.005806 5 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 6 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 7 C 5.075089 0.356910 0.368642 0.329146 -0.028744 -0.035154 8 H 0.356910 0.625247 -0.043449 -0.028744 -0.011487 0.004711 9 H 0.368642 -0.043449 0.601472 -0.035153 0.004711 -0.010679 10 C 0.329146 -0.028744 -0.035153 5.075079 0.356911 0.368644 11 H -0.028744 -0.011487 0.004711 0.356911 0.625244 -0.043450 12 H -0.035154 0.004711 -0.010679 0.368644 -0.043450 0.601471 13 H 0.005215 -0.000165 -0.000109 -0.053192 -0.001212 -0.000542 14 H -0.053191 -0.001211 -0.000542 0.005215 -0.000165 -0.000109 15 C -0.008677 0.000464 0.000388 -0.016326 -0.005288 0.002106 16 H 0.000177 -0.000511 0.000014 -0.002066 0.007912 -0.000275 17 C -0.016334 -0.005289 0.002107 -0.008676 0.000464 0.000388 18 H -0.002066 0.007913 -0.000275 0.000177 -0.000511 0.000014 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.007059 -0.038390 -0.027139 0.001155 -0.014280 -0.000241 2 C 0.000197 0.361728 -0.005098 0.001566 0.108676 -0.025388 3 C 0.361728 0.000197 0.108666 -0.025384 -0.005095 0.001566 4 C -0.038390 0.007059 -0.014273 -0.000242 -0.027135 0.001155 5 H -0.000146 -0.007911 0.000247 0.000012 0.000046 -0.000105 6 H -0.007911 -0.000146 0.000047 -0.000105 0.000247 0.000012 7 C 0.005215 -0.053191 -0.008677 0.000177 -0.016334 -0.002066 8 H -0.000165 -0.001211 0.000464 -0.000511 -0.005289 0.007913 9 H -0.000109 -0.000542 0.000388 0.000014 0.002107 -0.000275 10 C -0.053192 0.005215 -0.016326 -0.002066 -0.008676 0.000177 11 H -0.001212 -0.000165 -0.005288 0.007912 0.000464 -0.000511 12 H -0.000542 -0.000109 0.002106 -0.000275 0.000388 0.000014 13 H 0.610155 -0.000003 -0.008924 0.000007 0.000944 -0.000045 14 H -0.000003 0.610155 0.000944 -0.000045 -0.008926 0.000007 15 C -0.008924 0.000944 4.925819 0.363412 0.511388 -0.045551 16 H 0.000007 -0.000045 0.363412 0.566948 -0.045552 -0.000242 17 C 0.000944 -0.008926 0.511388 -0.045552 4.925836 0.363410 18 H -0.000045 0.000007 -0.045551 -0.000242 0.363410 0.566955 19 O 0.000694 -0.000014 0.232653 -0.034866 -0.040898 0.002095 20 O -0.000014 0.000694 -0.040899 0.002095 0.232649 -0.034866 21 C -0.000074 -0.000074 -0.062513 0.005511 -0.062516 0.005511 22 H 0.000000 0.000000 0.005053 0.000721 0.005053 0.000722 23 H 0.000003 0.000003 0.005086 -0.000316 0.005086 -0.000316 19 20 21 22 23 1 C 0.002495 0.001625 0.002093 0.000173 -0.000027 2 C -0.000063 -0.020444 0.001062 -0.000104 0.000223 3 C -0.020438 -0.000063 0.001062 -0.000104 0.000223 4 C 0.001625 0.002494 0.002093 0.000173 -0.000027 5 H -0.000013 0.000455 0.000109 0.000002 0.000088 6 H 0.000455 -0.000013 0.000109 0.000002 0.000088 7 C 0.000172 0.000367 0.000003 0.000003 -0.000003 8 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 9 H -0.000001 -0.000024 0.000000 0.000000 0.000000 10 C 0.000367 0.000172 0.000003 0.000003 -0.000003 11 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 14 H -0.000014 0.000694 -0.000074 0.000000 0.000003 15 C 0.232653 -0.040899 -0.062513 0.005053 0.005086 16 H -0.034866 0.002095 0.005511 0.000721 -0.000316 17 C -0.040898 0.232649 -0.062516 0.005053 0.005086 18 H 0.002095 -0.034866 0.005511 0.000722 -0.000316 19 O 8.198866 -0.046019 0.265668 -0.050474 -0.034078 20 O -0.046019 8.198873 0.265675 -0.050475 -0.034079 21 C 0.265668 0.265675 4.653403 0.344922 0.370048 22 H -0.050474 -0.050475 0.344922 0.685961 -0.067643 23 H -0.034078 -0.034079 0.370048 -0.067643 0.603062 Mulliken charges: 1 1 C -0.101593 2 C -0.147908 3 C -0.147908 4 C -0.101590 5 H 0.123299 6 H 0.123300 7 C -0.278293 8 H 0.127345 9 H 0.149027 10 C -0.278299 11 H 0.127346 12 H 0.149029 13 H 0.124725 14 H 0.124726 15 C 0.078414 16 H 0.160070 17 C 0.078405 18 H 0.160068 19 O -0.478339 20 O -0.478339 21 C 0.207924 22 H 0.126011 23 H 0.152581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021706 2 C -0.023182 3 C -0.023184 4 C 0.021709 7 C -0.001921 10 C -0.001924 15 C 0.238484 17 C 0.238474 19 O -0.478339 20 O -0.478339 21 C 0.486516 APT charges: 1 1 C -0.068068 2 C 0.096373 3 C 0.096356 4 C -0.068038 5 H 0.007988 6 H 0.007987 7 C 0.094286 8 H -0.045913 9 H -0.051915 10 C 0.094283 11 H -0.045911 12 H -0.051914 13 H -0.023346 14 H -0.023344 15 C 0.311548 16 H 0.010280 17 C 0.311532 18 H 0.010281 19 O -0.647143 20 O -0.647137 21 C 0.812948 22 H -0.128398 23 H -0.052737 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060080 2 C 0.073029 3 C 0.073010 4 C -0.060051 7 C -0.003541 10 C -0.003542 15 C 0.321828 17 C 0.321813 19 O -0.647143 20 O -0.647137 21 C 0.631813 Electronic spatial extent (au): = 1485.1769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5572 YY= -66.3030 ZZ= -62.1438 XY= 0.0000 XZ= -2.8240 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3016 ZZ= 1.8575 XY= 0.0000 XZ= -2.8240 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7715 YYY= 0.0001 ZZZ= -0.9022 XYY= 4.0794 XXY= -0.0001 XXZ= 0.4495 XZZ= -11.0203 YZZ= -0.0005 YYZ= -2.8065 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9086 YYYY= -453.5184 ZZZZ= -374.8201 XXXY= 0.0014 XXXZ= -18.8618 YYYX= -0.0007 YYYZ= 0.0001 ZZZX= -10.3954 ZZZY= 0.0004 XXYY= -281.2246 XXZZ= -255.2292 YYZZ= -134.5007 XXYZ= -0.0005 YYXZ= -1.1861 ZZXY= -0.0001 N-N= 6.491444095628D+02 E-N=-2.463396577386D+03 KE= 4.958692684671D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026222 2 O -19.168143 29.026398 3 O -10.286020 15.888299 4 O -10.237377 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891299 9 O -10.184983 15.885115 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102111 2.290465 13 O -1.006403 2.783782 14 O -0.830584 1.393774 15 O -0.761098 1.732923 16 O -0.735993 1.473514 17 O -0.729960 1.511908 18 O -0.641461 1.871423 19 O -0.607848 1.696115 20 O -0.606735 1.505765 21 O -0.585296 1.405903 22 O -0.528808 1.344197 23 O -0.500669 1.235667 24 O -0.494694 0.988523 25 O -0.470844 1.372459 26 O -0.453094 1.129696 27 O -0.451443 1.558059 28 O -0.439882 1.455832 29 O -0.408474 1.373779 30 O -0.397520 1.222880 31 O -0.388483 1.335145 32 O -0.379529 1.738153 33 O -0.362683 1.577418 34 O -0.351210 2.030147 35 O -0.345826 1.372121 36 O -0.328495 2.080085 37 O -0.322522 1.474832 38 O -0.317249 1.376129 39 O -0.274650 1.485707 40 O -0.196483 1.364433 41 O -0.190518 1.731258 42 V -0.004621 1.485920 43 V 0.015431 1.609511 44 V 0.081001 0.915251 45 V 0.109307 1.687701 46 V 0.112675 1.183794 47 V 0.119654 0.934092 48 V 0.130576 1.027774 49 V 0.133832 1.168498 50 V 0.145667 1.769732 51 V 0.154505 1.476328 52 V 0.169647 1.340527 53 V 0.171649 1.166096 54 V 0.175193 1.480578 55 V 0.180018 1.673879 56 V 0.197235 1.280014 57 V 0.202998 1.210221 58 V 0.212512 2.247426 59 V 0.242897 1.377332 60 V 0.243184 1.426406 61 V 0.247893 1.298390 62 V 0.305768 1.659869 63 V 0.317431 1.461577 64 V 0.328668 1.784483 65 V 0.375846 2.420477 66 V 0.435524 1.974851 67 V 0.470781 1.836070 68 V 0.482679 1.849501 69 V 0.487321 1.723726 70 V 0.505736 1.943666 71 V 0.530410 2.088804 72 V 0.534102 2.109036 73 V 0.546823 2.682773 74 V 0.570173 2.010570 75 V 0.573646 2.105199 76 V 0.582495 1.892941 77 V 0.582918 2.333105 78 V 0.605968 2.037502 79 V 0.626451 1.941507 80 V 0.646685 2.544740 81 V 0.651716 2.585726 82 V 0.680281 2.396447 83 V 0.691771 2.207416 84 V 0.725479 2.419988 85 V 0.738151 2.502927 86 V 0.747088 2.102213 87 V 0.763055 2.595431 88 V 0.804861 2.689979 89 V 0.813017 2.493247 90 V 0.824740 2.636302 91 V 0.835674 2.550307 92 V 0.847819 2.543894 93 V 0.849115 2.717506 94 V 0.859122 2.467533 95 V 0.866605 2.758917 96 V 0.882306 2.477182 97 V 0.888053 2.763379 98 V 0.891083 2.716586 99 V 0.897253 2.421008 100 V 0.904020 2.640361 101 V 0.919496 2.645902 102 V 0.950556 2.581724 103 V 0.962273 2.723153 104 V 0.973371 2.502572 105 V 0.985603 2.702058 106 V 1.011347 2.626723 107 V 1.053429 2.444097 108 V 1.076125 2.863407 109 V 1.120416 2.670317 110 V 1.129677 2.448722 111 V 1.140315 2.491351 112 V 1.148111 2.912394 113 V 1.199607 2.731559 114 V 1.202987 2.410036 115 V 1.251521 2.443008 116 V 1.289956 2.614689 117 V 1.314316 3.088158 118 V 1.329325 2.513732 119 V 1.399915 2.550932 120 V 1.415034 2.593775 121 V 1.441394 2.613826 122 V 1.462969 2.614743 123 V 1.486725 2.665710 124 V 1.533134 2.751261 125 V 1.563878 2.815488 126 V 1.584155 2.784700 127 V 1.628992 2.826457 128 V 1.644032 2.794679 129 V 1.679837 2.875055 130 V 1.732436 2.883910 131 V 1.746850 2.873361 132 V 1.759797 3.108717 133 V 1.792166 3.008144 134 V 1.857993 3.081150 135 V 1.870885 3.167637 136 V 1.893824 3.375185 137 V 1.898631 3.265998 138 V 1.944166 3.272829 139 V 1.961287 3.454040 140 V 1.963136 3.439992 141 V 1.988868 3.731233 142 V 2.013171 3.677540 143 V 2.015462 3.676406 144 V 2.023234 3.500473 145 V 2.059268 3.569043 146 V 2.077817 3.498422 147 V 2.098792 3.469683 148 V 2.113558 3.535473 149 V 2.181213 3.674485 150 V 2.183705 3.631519 151 V 2.237847 3.551356 152 V 2.261893 3.625842 153 V 2.278241 3.580986 154 V 2.279623 3.533970 155 V 2.316280 3.724485 156 V 2.318616 3.591503 157 V 2.372396 3.754115 158 V 2.414592 3.847206 159 V 2.448607 3.809405 160 V 2.459890 3.794915 161 V 2.464061 3.874387 162 V 2.482323 3.840149 163 V 2.510884 4.035256 164 V 2.550400 3.953438 165 V 2.590766 4.382817 166 V 2.633654 4.414823 167 V 2.648744 4.252934 168 V 2.674128 4.230535 169 V 2.691908 4.389544 170 V 2.701515 4.314801 171 V 2.754766 4.306864 172 V 2.767577 4.287567 173 V 2.803451 4.638544 174 V 2.888689 4.501867 175 V 2.896756 4.660095 176 V 2.943394 4.756899 177 V 3.132753 4.935496 178 V 3.137584 4.878433 179 V 4.011862 10.923823 180 V 4.124320 10.774146 181 V 4.127728 10.127348 182 V 4.223114 10.317895 183 V 4.288366 10.231843 184 V 4.360762 10.435623 185 V 4.379902 10.329684 186 V 4.448622 10.394587 187 V 4.509002 10.502716 188 V 4.603252 10.567467 189 V 4.870948 11.529638 Total kinetic energy from orbitals= 4.958692684671D+02 Exact polarizability: 113.356 0.000 96.187 1.770 0.000 95.221 Approx polarizability: 162.475 -0.001 176.000 16.890 0.002 166.125 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 --- -520.9032 -6.4053 -4.6566 -4.5619 -0.0009 0.0007 Low frequencies --- 0.0008 65.8867 111.1573 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1842493 6.7631056 5.4515743 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 -- -520.9032 65.8761 111.1566 Red. masses -- 7.0572 3.4203 2.2874 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5112 0.3411 1.2865 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 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 6 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 7 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 8 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 9 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 10 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 11 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 12 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 13 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 14 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 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 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 18 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 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 -- 131.8504 162.6222 167.6465 Red. masses -- 4.4024 2.6033 4.6570 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0852 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 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 6 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 7 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 8 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 9 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 10 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 11 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 12 1 -0.20 -0.18 -0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 13 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 14 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 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 0.01 -0.04 -0.01 0.13 0.02 0.07 17 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 18 1 0.00 -0.04 -0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 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 0.20 0.00 0.08 7 8 9 A A A Frequencies -- 232.5573 264.5664 391.1447 Red. masses -- 4.1722 4.1078 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0750 0.7801 3.5612 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 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 6 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 7 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 8 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 9 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 10 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 11 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 12 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 13 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 14 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 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 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 18 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 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 -- 527.5286 549.2853 582.5784 Red. masses -- 3.2824 5.4810 3.8360 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0243 0.0083 1.1329 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 -0.02 5 1 0.52 0.08 0.21 -0.04 0.02 0.31 0.28 0.00 0.09 6 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 7 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 8 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 9 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 10 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 11 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 12 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 13 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 14 1 0.04 0.00 0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 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 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 18 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 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 700.9900 744.6195 Red. masses -- 5.4915 1.1696 6.5791 Frc consts -- 1.1546 0.3386 2.1493 IR Inten -- 2.4052 19.8470 1.5314 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 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 1 0.04 -0.22 -0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 6 1 0.04 0.22 -0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 7 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 0.01 0.01 8 1 0.08 -0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 9 1 -0.09 -0.10 0.21 0.00 0.00 0.00 0.01 0.03 -0.06 10 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 -0.01 0.01 11 1 0.08 0.04 0.05 0.00 0.02 0.00 -0.06 0.02 0.01 12 1 -0.09 0.10 0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 13 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 14 1 -0.08 0.31 0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 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 6 0.06 -0.02 0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 18 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 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 817.5819 818.3728 Red. masses -- 1.1467 1.6030 1.5535 Frc consts -- 0.4123 0.6313 0.6130 IR Inten -- 15.4365 0.9581 26.6060 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 1 0.27 0.08 0.09 0.28 0.01 0.07 0.13 0.05 0.00 6 1 0.27 -0.08 0.09 -0.28 0.01 -0.07 -0.13 0.05 0.00 7 6 -0.02 -0.02 -0.03 -0.06 -0.02 0.00 -0.04 0.00 0.01 8 1 0.19 0.10 -0.02 0.10 -0.02 -0.04 0.06 0.02 0.00 9 1 -0.05 -0.10 0.20 -0.10 -0.01 0.15 -0.07 0.02 0.11 10 6 -0.02 0.02 -0.03 0.06 -0.02 0.00 0.04 0.00 -0.01 11 1 0.19 -0.10 -0.02 -0.10 -0.02 0.04 -0.06 0.02 0.00 12 1 -0.05 0.10 0.20 0.10 -0.01 -0.15 0.07 0.02 -0.11 13 1 0.12 0.02 0.03 -0.49 0.14 -0.29 0.02 0.00 0.02 14 1 0.12 -0.02 0.03 0.49 0.14 0.29 -0.02 0.00 -0.02 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 6 -0.01 -0.02 0.00 0.02 0.04 -0.01 -0.12 -0.07 0.03 18 1 0.38 0.18 0.33 -0.01 0.02 -0.04 0.40 0.20 0.48 19 8 0.00 0.01 0.00 -0.03 -0.03 0.02 -0.01 0.03 0.01 20 8 0.00 -0.01 0.00 0.03 -0.03 -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 -- 837.5966 849.3890 866.8232 Red. masses -- 1.9909 1.6201 3.8478 Frc consts -- 0.8229 0.6887 1.7034 IR Inten -- 0.6362 1.7945 11.9641 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 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 6 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 7 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 8 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 9 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 10 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 11 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 12 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 13 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 14 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 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 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 18 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 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 -- 925.8639 961.4569 961.7333 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6571 0.1786 0.7974 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 1 0.10 -0.23 0.24 -0.32 -0.09 -0.14 0.53 0.12 0.32 6 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 -0.54 0.12 -0.32 7 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 0.07 0.04 -0.01 8 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 9 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 10 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 -0.07 0.04 0.01 11 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 12 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 13 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.05 -0.11 0.11 14 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.04 -0.11 -0.11 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 0.09 -0.16 0.12 -0.03 0.00 0.01 17 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 18 1 0.05 0.03 0.06 0.09 0.16 0.12 0.04 0.01 -0.01 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 -- 972.1218 1008.1339 1016.8875 Red. masses -- 3.5434 1.7772 5.8222 Frc consts -- 1.9730 1.0642 3.5472 IR Inten -- 62.0273 6.3561 2.3027 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 1 0.01 -0.02 -0.02 -0.33 -0.04 -0.01 0.08 -0.05 0.02 6 1 -0.01 -0.02 0.02 0.33 -0.04 0.01 0.08 0.05 0.02 7 6 -0.03 -0.02 0.01 0.06 0.03 -0.06 -0.02 0.03 0.01 8 1 0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 0.09 0.05 9 1 -0.02 -0.03 0.02 0.05 0.05 -0.05 0.01 -0.04 -0.02 10 6 0.03 -0.02 -0.01 -0.06 0.03 0.06 -0.02 -0.03 0.01 11 1 -0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 -0.09 0.05 12 1 0.02 -0.03 -0.02 -0.05 0.05 0.05 0.01 0.04 -0.02 13 1 0.07 0.03 0.00 -0.51 0.01 -0.25 -0.12 0.05 0.04 14 1 -0.07 0.03 0.00 0.51 0.01 0.25 -0.12 -0.05 0.04 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 6 0.05 0.00 -0.08 -0.02 -0.02 -0.02 0.21 0.04 -0.18 18 1 0.38 -0.25 -0.15 0.12 0.01 0.07 0.22 0.12 -0.13 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 -- 1024.9459 1051.8544 1072.3389 Red. masses -- 2.8538 2.0157 1.8904 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6117 5.3944 82.6081 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 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 6 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 7 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 8 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 9 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 10 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 11 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 12 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 13 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 14 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 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 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 18 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 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 -- 1080.1996 1111.3721 1163.9686 Red. masses -- 3.0192 1.7462 1.5058 Frc consts -- 2.0757 1.2708 1.2020 IR Inten -- 1.4118 4.7899 9.4498 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 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 6 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 7 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 8 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 9 1 0.01 0.03 -0.05 -0.08 0.24 0.07 0.01 -0.02 -0.01 10 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 11 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 12 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 0.01 0.02 -0.01 13 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 14 1 -0.02 0.01 0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 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 6 0.13 0.00 -0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 18 1 0.60 0.07 0.07 -0.05 0.08 0.02 -0.07 0.13 0.07 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 -- 1187.6582 1191.3284 1198.8465 Red. masses -- 1.1792 1.1627 1.9774 Frc consts -- 0.9800 0.9723 1.6744 IR Inten -- 65.3360 0.0072 235.6029 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 1 0.06 0.37 -0.22 -0.06 -0.36 0.21 0.03 0.21 -0.13 6 1 0.06 -0.37 -0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.13 7 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.14 -0.28 -0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 9 1 -0.03 0.01 0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 10 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.14 0.28 -0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 12 1 -0.03 -0.01 0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 13 1 -0.22 0.02 0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 14 1 -0.22 -0.02 0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 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 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 0.06 18 1 0.03 -0.06 -0.07 0.03 0.00 0.01 -0.37 0.35 0.20 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 -- 1212.5808 1233.9261 1290.5947 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3210 4.8129 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 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 6 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 7 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 8 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 9 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 10 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 11 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 12 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 13 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 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 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 18 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 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 -- 1305.0080 1324.0203 1370.2920 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5259 9.8563 0.9090 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 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 7 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 8 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 9 1 -0.02 0.06 0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 10 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 11 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 12 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 13 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 14 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 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 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 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 -- 1405.1419 1459.6333 1461.2547 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7880 5.4391 58.7496 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 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 6 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 7 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 8 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 9 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 10 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 11 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 12 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 13 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 14 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 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 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 18 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 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 -- 1483.5648 1518.1600 1539.0054 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6951 0.8049 9.8836 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 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 6 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 7 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 8 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 9 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 10 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 11 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 12 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 13 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 14 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 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 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 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 -- 1568.9726 1573.4608 1613.1519 Red. masses -- 2.6925 1.2349 3.8026 Frc consts -- 3.9051 1.8013 5.8301 IR Inten -- 18.6412 1.1933 1.7836 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 1 -0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 6 1 -0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 7 6 -0.02 0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 0.03 8 1 0.31 0.01 -0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 9 1 0.06 0.04 -0.26 0.01 0.00 -0.06 -0.03 -0.05 0.13 10 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 11 1 0.31 -0.01 -0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 12 1 0.06 -0.04 -0.26 0.01 0.00 -0.06 0.03 -0.05 -0.13 13 1 0.03 0.08 0.00 0.01 0.02 0.00 0.15 0.10 -0.24 14 1 0.03 -0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 0.24 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 6 0.00 0.13 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 18 1 0.08 -0.05 -0.13 0.04 -0.02 -0.04 0.02 0.01 0.02 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 -- 2966.7088 3016.5016 3032.3291 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5607 5.6902 5.7450 IR Inten -- 203.6971 36.2149 76.5022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 8 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.15 -0.42 9 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 10 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 11 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.42 12 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 13 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 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 -- 3033.4185 3058.2843 3111.4979 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2505 IR Inten -- 3.7199 54.7735 40.9679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 8 1 0.11 -0.21 0.54 0.10 -0.19 0.49 0.00 0.00 0.00 9 1 0.36 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 10 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 11 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 12 1 -0.36 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -- 3160.3554 3163.3331 3182.8058 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0023 2.4065 29.6872 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 1 0.13 -0.16 -0.24 -0.08 0.10 0.16 -0.26 0.31 0.49 6 1 -0.13 -0.16 0.24 -0.08 -0.11 0.16 0.26 0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 9 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.08 0.62 0.03 0.09 0.67 0.03 0.04 0.31 0.02 14 1 -0.09 0.62 -0.03 0.09 -0.66 0.03 -0.04 0.31 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6375 3240.2354 3259.6177 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2839 0.3587 8.2284 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 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 14 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 16 1 0.00 0.00 0.00 -0.21 0.43 0.51 -0.20 0.44 0.51 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.885961806.470531945.97841 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): 1.95342 0.99904 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.3 (Joules/Mol) 121.38774 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.93 189.70 233.98 241.21 (Kelvin) 334.60 380.65 562.77 759.00 790.30 838.20 859.49 1008.57 1071.34 1123.96 1176.32 1177.45 1205.11 1222.08 1247.16 1332.11 1383.32 1383.72 1398.66 1450.48 1463.07 1474.67 1513.38 1542.85 1554.16 1599.01 1674.69 1708.77 1714.05 1724.87 1744.63 1775.34 1856.88 1877.61 1904.97 1971.54 2021.68 2100.08 2102.42 2134.52 2184.29 2214.28 2257.40 2263.86 2320.96 4268.43 4340.07 4362.84 4364.41 4400.18 4476.75 4547.04 4551.33 4579.34 4602.12 4661.97 4689.86 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 36.671 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 3.249 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 0.133024D-72 -72.876069 -167.803351 Total V=0 0.126374D+17 16.101656 37.075434 Vib (Bot) 0.279712D-86 -86.553289 -199.296313 Vib (Bot) 1 0.313247D+01 0.495887 1.141822 Vib (Bot) 2 0.184210D+01 0.265312 0.610904 Vib (Bot) 3 0.154547D+01 0.189059 0.435325 Vib (Bot) 4 0.124215D+01 0.094175 0.216845 Vib (Bot) 5 0.120301D+01 0.080268 0.184824 Vib (Bot) 6 0.845972D+00 -0.072644 -0.167269 Vib (Bot) 7 0.732491D+00 -0.135198 -0.311305 Vib (Bot) 8 0.458613D+00 -0.338554 -0.779549 Vib (Bot) 9 0.303864D+00 -0.517321 -1.191176 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252116 Vib (Bot) 11 0.260889D+00 -0.583544 -1.343659 Vib (Bot) 12 0.250633D+00 -0.600963 -1.383767 Vib (V=0) 0.265728D+03 2.424437 5.582472 Vib (V=0) 1 0.367212D+01 0.564917 1.300770 Vib (V=0) 2 0.240875D+01 0.381791 0.879107 Vib (V=0) 3 0.212433D+01 0.327223 0.753459 Vib (V=0) 4 0.183901D+01 0.264583 0.609226 Vib (V=0) 5 0.180278D+01 0.255942 0.589327 Vib (V=0) 6 0.148268D+01 0.171049 0.393854 Vib (V=0) 7 0.138687D+01 0.142036 0.327051 Vib (V=0) 8 0.117847D+01 0.071320 0.164220 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 0.026930 0.062008 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 0.645119D+06 5.809640 13.377191 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000580 0.000000103 -0.000001285 2 6 0.000002099 0.000000667 0.000001934 3 6 0.000000105 -0.000000386 0.000000330 4 6 -0.000000050 0.000000321 -0.000000757 5 1 0.000001040 0.000000068 -0.000000148 6 1 0.000001347 0.000000302 -0.000000097 7 6 -0.000000038 -0.000000863 -0.000001219 8 1 -0.000000934 -0.000000198 -0.000001098 9 1 -0.000000194 -0.000000150 -0.000001455 10 6 -0.000000826 0.000000293 -0.000001494 11 1 -0.000001048 0.000000227 -0.000001085 12 1 -0.000000269 -0.000000040 -0.000001685 13 1 0.000000839 -0.000000198 0.000000548 14 1 0.000000090 0.000000033 -0.000000080 15 6 -0.000003977 0.000001003 0.000000340 16 1 -0.000001808 -0.000000035 -0.000000070 17 6 -0.000005012 -0.000002388 -0.000000633 18 1 0.000000151 -0.000000286 0.000000665 19 8 0.000003530 0.000001403 -0.000000301 20 8 0.000001625 0.000003428 0.000002357 21 6 0.000003796 -0.000002827 0.000000424 22 1 -0.000000533 -0.000001105 0.000002761 23 1 0.000000646 0.000000627 0.000002047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005012 RMS 0.000001492 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005493 RMS 0.000000843 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 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28372 Eigenvalues --- 0.31354 0.31973 0.32373 0.32975 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 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 D67 D69 D76 1 0.56947 0.56942 0.17307 -0.17307 0.15254 D72 D1 D29 D13 D35 1 -0.15254 0.12040 -0.12040 -0.11464 0.11463 Angle between quadratic step and forces= 71.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 4.34827 0.00000 0.00000 0.00006 0.00006 4.34832 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R8 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34847 0.00000 0.00000 -0.00015 -0.00015 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 2.94356 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 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R19 2.63213 -0.00001 0.00000 -0.00001 -0.00001 2.63212 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R22 2.68441 0.00000 0.00000 -0.00001 -0.00001 2.68440 R23 2.68438 0.00000 0.00000 0.00001 0.00001 2.68440 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 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 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A7 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A8 1.64393 0.00000 0.00000 0.00001 0.00001 1.64394 A9 1.73625 0.00000 0.00000 0.00001 0.00001 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 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A13 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A14 1.64391 0.00000 0.00000 0.00002 0.00002 1.64394 A15 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A16 2.06894 0.00000 0.00000 0.00000 0.00000 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 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93667 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 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A27 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A28 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A29 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.54598 0.00000 0.00000 0.00007 0.00007 1.54605 A32 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A33 1.78487 0.00000 0.00000 -0.00004 -0.00004 1.78483 A34 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A35 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A36 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A37 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86838 A38 1.54605 0.00000 0.00000 0.00001 0.00001 1.54605 A39 1.78486 0.00000 0.00000 -0.00002 -0.00002 1.78483 A40 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A41 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A42 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A43 1.84719 0.00000 0.00000 0.00002 0.00002 1.84721 A44 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A45 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A48 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A49 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A50 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 D1 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D2 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D3 1.15234 0.00000 0.00000 0.00001 0.00001 1.15234 D4 2.81018 0.00000 0.00000 0.00001 0.00001 2.81018 D5 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D6 -1.73969 0.00000 0.00000 -0.00001 -0.00001 -1.73970 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 -2.89296 0.00000 0.00000 -0.00003 -0.00003 -2.89298 D9 2.89300 0.00000 0.00000 -0.00002 -0.00002 2.89298 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.72543 0.00000 0.00000 -0.00001 -0.00001 2.72543 D12 -1.55808 0.00000 0.00000 0.00000 0.00000 -1.55809 D13 0.55048 0.00000 0.00000 0.00000 0.00000 0.55048 D14 -0.83040 0.00000 0.00000 0.00001 0.00001 -0.83039 D15 1.16927 0.00000 0.00000 0.00001 0.00001 1.16928 D16 -3.00536 0.00000 0.00000 0.00002 0.00002 -3.00534 D17 0.96149 0.00000 0.00000 0.00003 0.00003 0.96153 D18 2.96116 0.00000 0.00000 0.00004 0.00004 2.96120 D19 -1.21346 0.00000 0.00000 0.00004 0.00004 -1.21342 D20 -0.99648 0.00000 0.00000 -0.00003 -0.00003 -0.99651 D21 3.03989 0.00000 0.00000 -0.00003 -0.00003 3.03987 D22 1.00148 0.00000 0.00000 -0.00003 -0.00003 1.00145 D23 1.12709 0.00000 0.00000 -0.00003 -0.00003 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 -3.11064 0.00000 0.00000 -0.00002 -0.00002 -3.11066 D27 0.92574 0.00000 0.00000 -0.00002 -0.00002 0.92572 D28 -1.11267 0.00000 0.00000 -0.00003 -0.00003 -1.11270 D29 0.58093 0.00000 0.00000 0.00003 0.00003 0.58096 D30 -2.81020 0.00000 0.00000 0.00002 0.00002 -2.81018 D31 -2.98722 0.00000 0.00000 -0.00003 -0.00003 -2.98724 D32 -0.09517 0.00000 0.00000 -0.00003 -0.00003 -0.09520 D33 -1.15234 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D34 1.73971 0.00000 0.00000 -0.00001 -0.00001 1.73970 D35 -0.55047 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D36 -2.72542 0.00000 0.00000 0.00000 0.00000 -2.72543 D37 1.55809 0.00000 0.00000 -0.00001 -0.00001 1.55809 D38 3.00530 0.00000 0.00000 0.00004 0.00004 3.00534 D39 0.83034 0.00000 0.00000 0.00005 0.00005 0.83039 D40 -1.16933 0.00000 0.00000 0.00005 0.00005 -1.16928 D41 1.21340 0.00000 0.00000 0.00002 0.00002 1.21342 D42 -0.96155 0.00000 0.00000 0.00003 0.00003 -0.96153 D43 -2.96122 0.00000 0.00000 0.00002 0.00002 -2.96120 D44 -3.03986 0.00000 0.00000 -0.00001 -0.00001 -3.03987 D45 0.99652 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 -1.12704 0.00000 0.00000 -0.00002 -0.00002 -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 3.11068 0.00000 0.00000 -0.00002 -0.00002 3.11066 D52 1.11271 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 -0.00001 -0.00001 2.16732 D55 -2.09731 0.00000 0.00000 -0.00001 -0.00001 -2.09732 D56 -2.16732 0.00000 0.00000 0.00000 0.00000 -2.16732 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 2.01855 0.00000 0.00000 0.00000 0.00000 2.01855 D59 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 D60 -2.01854 0.00000 0.00000 -0.00001 -0.00001 -2.01855 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D63 1.77284 0.00000 0.00000 0.00001 0.00001 1.77285 D64 -1.91800 0.00000 0.00000 0.00005 0.00005 -1.91794 D65 -1.77276 0.00000 0.00000 -0.00009 -0.00009 -1.77285 D66 0.00009 0.00000 0.00000 -0.00010 -0.00010 0.00000 D67 2.59245 0.00000 0.00000 -0.00005 -0.00005 2.59239 D68 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 D69 -2.59237 0.00000 0.00000 -0.00003 -0.00003 -2.59240 D70 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D71 2.16073 0.00000 0.00000 -0.00008 -0.00008 2.16065 D72 -2.47172 0.00000 0.00000 -0.00002 -0.00002 -2.47174 D73 0.18725 0.00000 0.00000 -0.00008 -0.00008 0.18717 D74 -2.16074 0.00000 0.00000 0.00009 0.00009 -2.16065 D75 -0.18723 0.00000 0.00000 0.00006 0.00006 -0.18717 D76 2.47165 0.00000 0.00000 0.00010 0.00010 2.47174 D77 -0.30156 0.00000 0.00000 0.00012 0.00012 -0.30144 D78 1.78312 0.00000 0.00000 0.00013 0.00013 1.78325 D79 -2.37616 0.00000 0.00000 0.00012 0.00012 -2.37604 D80 0.30155 0.00000 0.00000 -0.00011 -0.00011 0.30144 D81 -1.78313 0.00000 0.00000 -0.00012 -0.00012 -1.78325 D82 2.37614 0.00000 0.00000 -0.00010 -0.00010 2.37604 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000400 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-7.636626D-10 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(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,17) 2.301 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3011 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0983 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,20) 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) 118.5411 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.131 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7619 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6686 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.0006 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3186 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.9483 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.1901 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.4797 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.669 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.0013 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3157 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.9488 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.1893 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.4797 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5414 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.762 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1309 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.1649 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.0581 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8253 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.3237 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9629 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1841 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.8256 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.1649 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.0579 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.9629 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.184 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.3236 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.578 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.049 -DE/DX = 0.0 ! ! A33 A(3,15,19) 102.2658 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2488 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4623 -DE/DX = 0.0 ! ! A36 A(17,15,19) 108.9512 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.0516 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.5819 -DE/DX = 0.0 ! ! A39 A(2,17,20) 102.2648 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2474 -DE/DX = 0.0 ! ! A41 A(15,17,20) 108.9505 -DE/DX = 0.0 ! ! A42 A(18,17,20) 116.4613 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.8364 -DE/DX = 0.0 ! ! A44 A(17,20,21) 105.8372 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2916 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8904 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5607 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8902 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5617 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5841 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.2879 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.1562 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 66.024 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 161.0114 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.4555 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.6768 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0019 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.7543 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.7567 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.1557 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -89.2716 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 31.5402 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.5787 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.994 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.1942 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.0895 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.6621 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.526 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.0943 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.173 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 57.3807 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5773 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.1554 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0522 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2264 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.0409 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -63.7515 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.285 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -161.0128 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.1549 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.4527 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -66.0242 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 99.678 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -31.5395 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.1553 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 89.2722 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.1907 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.5749 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -66.9976 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.5229 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.0929 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.6654 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.1712 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.0966 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -57.3786 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.1575 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5747 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.0499 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.0391 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2286 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 63.7535 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0001 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.1786 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.1672 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.1781 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0004 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 115.6546 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.1675 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -115.654 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0002 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0012 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 101.5761 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -109.893 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -101.5719 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0054 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 148.5363 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 109.8909 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -148.5318 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.001 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 123.8008 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -141.6192 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 10.7287 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -123.8015 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -10.7274 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 141.6149 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -17.2781 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 102.165 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -136.1439 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 17.2777 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -102.1656 -DE/DX = 0.0 ! ! 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BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 12 minutes 2.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:49:02 2017.